ABSTRACT
C(2)-C(1) 1.47 C(1)-C(2)-C(3) 119 C(1) –0.04 C(3)-C(2) 1.38 C(10)-C(2)-C(3) 123 C(2) −0.04 C(4)-C(3) 1.46 C(5)-C(4)-C(3) 118 C(3) −0.01 C(4)-C(5) 1.47 C(2)-C(3)-C(4) 123 C(4) −0.04 C(5)-C(6) 1.46 C(6)-C(5)-C(4) 118 C(5) −0.04 C(6)-C(1) 1.38 C(54)-C(5)-C(4) 120 C(6) −0.01 H(7)-C(3) 1.09 C(1)-C(6)-C(5) 123 H(7) 0.06 H(8)-C(6) 1.09 C(2)-C(1)-C(6) 120 H(8) 0.06 C(9)-C(1) 1.46 C(2)-C(3)-H(7) 120 C(9) −0.01 C(10)-C(2) 1.46 C(1)-C(6)-H(8) 120 C(10) −0.01 C(11)-C(10) 1.38 C(2)-C(1)-C(9) 118 C(11) −0.04 C(11)-C(12) 1.47 C(1)-C(2)-C(10) 118 C(12) −0.04 C(11)-C(18) 1.46 C(12)-C(11)-C(10) 119 H(13) 0.06 C(12)-C(9) 1.38 C(18)-C(11)-C(10) 123 H(14) 0.06 C(2)-C(10)-C(11) C(15) C(16)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(15)-C(12) 1.46 C(17)-C(18)-C(11) 123 C(17) −0.04 C(16)-C(15) 1.38 C(15)-C(12)-C(11) 118 C(18) −0.01 C(16)-C(17) 1.47 C(1)-C(9)-C(12) 123 H(19) 0.06 C(17)-C(24) 1.46 C(18)-C(11)-C(12) 118 H(20) 0.06 C(18)-C(17) 1.38 C(2)-C(10)-H(13) 117 C(21) −0.01 H(19)-C(15) 1.09 C(1)-C(9)-H(14) 117 C(22) −0.04 H(20)-C(18) 1.09 C(9)-C(12)-C(15) 123 C(23) −0.04 C(21)-C(16) 1.46 C(17)-C(16)-C(15) 120 C(24) −0.01 C(22)-C(21) 1.38 C(12)-C(15)-C(16) 123 H(25) 0.06 C(23)-C(22) 1.47 C(24)-C(17)-C(16) 118 H(26) 0.06 C(24)-C(23) 1.38 C(18)-C(17)-C(16) 119 C(27) −0.01 H(25)-C(24) 1.09 C(23)-C(24)-C(17) 123 C(28) −0.01 H(26)-C(21) 1.09 C(24)-C(17)-C(18) 123 C(29) −0.04 C(27)-C(22) 1.46 C(12)-C(15)-H(19) 117 C(30) −0.04 C(28)-C(23) 1.46 C(17)-C(18)-H(20) 120 H(31) 0.06 C(29)-C(28) 1.38 C(15)-C(16)-C(21) 123 H(32) 0.06 C(29)-C(30) 1.47 C(17)-C(16)-C(21) 118 C(33) −0.01 C(30)-C(27) 1.38 C(16)-C(21)-C(22) 123 C(34) −0.04 H(31)-C(27) 1.09 C(21)-C(22)-C(23) 120 C(35) −0.01 H(32)-C(28) 1.09 C(27)-C(22)-C(23) 118 C(36) −0.04 C(33)-C(29) 1.46 C(22)-C(23)-C(24) 119 H(37) 0.06 C(34)-C(33) 1.38 C(28)-C(23)-C(24) 123 H(38) 0.06 C(34)-C(36) 1.47 C(23)-C(24)-H(25) 120 C(39) −0.01 C(34)-C(42) 1.46 C(16)-C(21)-H(26) 117 C(40) −0.04 C(35)-C(30) 1.46 C(21)-C(22)-C(27) 123 C(41) −0.04 C(36)-C(35) 1.38 C(22)-C(23)-C(28) 118 C(42) −0.01 H(37)-C(35) 1.09 C(30)-C(29)-C(28) 119 H(43) 0.06 H(38)-C(33) 1.09 C(23)-C(28)-C(29) 123 H(44) 0.06 C(39)-C(36) 1.46 C(27)-C(30)-C(29) 119 C(45) −0.01 C(40)-C(39) 1.38 C(35)-C(30)-C(29) 118 C(46) −0.04 C(40)-C(41) 1.47 C(22)-C(27)-C(30) 123 C(47) −0.04 C(41)-C(48) C(22)-C(27)-H(31) C(48) C(23)-C(28)-H(32) H(49)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
H(43)-C(42) 1.09 C(28)-C(29)-C(33) 123 H(50) 0.06 H(44)-C(39) 1.09 C(30)-C(29)-C(33) 118 C(51) −0.01 C(45)-C(40) 1.46 C(36)-C(34)-C(33) 119 C(52) −0.04 C(46)-C(45) 1.38 C(42)-C(34)-C(33) 123 C(53) −0.04 C(46)-C(47) 1.47 C(29)-C(33)-C(34) 123 C(54) −0.01 C(46)-C(118) 1.46 C(35)-C(36)-C(34) 119 H(55) 0.06 C(47)-C(117) 1.46 C(41)-C(42)-C(34) 123 H(56) 0.06 C(48)-C(47) 1.38 C(39)-C(36)-C(34) 118 C(57) −0.01 H(49)-C(48) 1.09 C(27)-C(30)-C(35) 123 C(58) −0.01 H(50)-C(45) 1.09 C(30)-C(35)-C(36) 123 H(59) 0.06 C(51)-C(4) 1.38 C(42)-C(34)-C(36) 118 H(60) 0.06 C(52)-C(51) 1.46 C(30)-C(35)-H(37) 117 C(61) −0.04 C(52)-C(53) 1.47 C(29)-C(33)-H(38) 117 C(62) −0.04 C(53)-C(54) 1.46 C(35)-C(36)-C(39) 123 C(63) −0.01 C(54)-C(5) 1.38 C(41)-C(40)-C(39) 119 C(64) −0.04 H(55)-C(51) 1.09 C(36)-C(39)-C(40) 123 C(65) −0.04 H(56)-C(54) 1.09 C(48)-C(41)-C(40) 118 C(66) −0.01 C(57)-C(52) 1.38 C(42)-C(41)-C(40) 119 H(67) 0.06 C(58)-C(53) 1.38 C(47)-C(48)-C(41) 123 H(68) 0.06 C(58)-C(288) 1.46 C(48)-C(41)-C(42) 123 C(69) −0.01 H(59)-C(57) 1.09 C(41)-C(42)-H(43) 120 C(70) −0.01 H(60)-C(58) 1.09 C(36)-C(39)-H(44) 117 C(71) −0.04 C(61)-C(66) 1.38 C(39)-C(40)-C(45) 123 C(72) −0.04 C(62)-C(61) 1.47 C(41)-C(40)-C(45) 118 H(73) 0.06 C(63)-C(62) 1.38 C(47)-C(46)-C(45) 119 H(74) 0.06 C(64)-C(63) 1.46 C(118)-C(46)-C(45) 123 C(75) −0.01 C(65)-C(64) 1.47 C(40)-C(45)-C(46) 123 C(76) −0.04 C(66)-C(65) 1.46 C(117)-C(47)-C(46) 118 C(77) −0.04 H(67)-C(63) 1.09 C(113)-C(118)-C(46) 123 C(78) −0.01 H(68)-C(66) 1.09 C(48)-C(47)-C(46) 119 H(79) 0.06 C(69)-C(61) 1.46 C(112)-C(117)-C(47) 123 H(80) 0.06 C(70)-C(62) C(118)-C(46)-C(47) C(81) C(117)-C(47)-C(48) C(82)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(71)-C(72) 1.47 C(47)-C(48)-H(49) 120 C(83) −0.04 C(71)-C(78) 1.46 C(40)-C(45)-H(50) 117 C(84) −0.02 C(72)-C(69) 1.38 C(3)-C(4)-C(51) 123 H(85) 0.06 H(73)-C(70) 1.09 C(5)-C(4)-C(51) 119 H(86) 0.06 H(74)-C(69) 1.09 C(53)-C(52)-C(51) 118 C(87) −0.02 C(75)-C(72) 1.46 C(4)-C(51)-C(52) 123 C(88) −0.02 C(76)-C(75) 1.38 C(54)-C(53)-C(52) 118 C(89) −0.04 C(76)-C(77) 1.48 C(58)-C(53)-C(52) 120 C(90) −0.04 C(77)-C(84) 1.46 C(5)-C(54)-C(53) 123 H(91) 0.06 C(78)-C(77) 1.38 C(288)-C(58)-C(53) 123 H(92) 0.06 H(79)-C(75) 1.09 C(6)-C(5)-C(54) 123 C(93) −0.02 H(80)-C(78) 1.09 C(4)-C(51)-H(55) 120 C(94) −0.04 C(81)-C(76) 1.46 C(5)-C(54)-H(56) 120 C(95) −0.02 C(82)-C(81) 1.38 C(51)-C(52)-C(57) 123 C(96) −0.04 C(83)-C(82) 1.48 C(53)-C(52)-C(57) 119 H(97) 0.05 C(84)-C(83) 1.38 C(54)-C(53)-C(58) 123 H(98) 0.05 H(85)-C(84) 1.09 C(287)-C(288)-C(58) 123 C(99) −0.02 H(86)-C(81) 1.09 C(289)-C(288)-C(58) 118 C(100) −0.04 C(87)-C(82) 1.46 C(52)-C(57)-H(59) 120 C(101) −0.04 C(88)-C(83) 1.46 C(53)-C(58)-H(60) 120 C(102) −0.02 C(89)-C(88) 1.38 C(288)-C(58)-H(60) 117 H(103) 0.05 C(89)-C(90) 1.48 C(65)-C(66)-C(61) 123 H(104) 0.05 C(90)-C(87) 1.38 C(66)-C(61)-C(62) 120 C(105) −0.03 H(91)-C(87) 1.09 C(69)-C(61)-C(62) 118 C(106) −0.04 H(92)-C(88) 1.09 C(61)-C(62)-C(63) 119 C(107) −0.04 C(93)-C(89) 1.46 C(70)-C(62)-C(63) 123 C(108) −0.03 C(94)-C(93) 1.37 C(62)-C(63)-C(64) 123 H(109) 0.05 C(94)-C(96) 1.48 C(63)-C(64)-C(65) 118 H(110) 0.05 C(94)-C(102) 1.46 C(111)-C(64)-C(65) 119 C(111) −0.01 C(95)-C(90) 1.46 C(64)-C(65)-C(66) 118 C(112) −0.04 C(96)-C(95) 1.37 C(114)-C(65)-C(66) 123 C(113) −0.04 C(62)-C(63)-H(67) C(114) H(115)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(99)-C(96) 1.46 C(66)-C(61)-C(69) 123 H(116) 0.06 C(100)-C(99) 1.39 C(61)-C(62)-C(70) 118 C(117) −0.01 C(101)-C(100) 1.49 C(72)-C(71)-C(70) 119 C(118) −0.01 C(102)-C(101) 1.39 C(78)-C(71)-C(70) 123 H(119) 0.06 H(103)-C(102) 1.09 C(62)-C(70)-C(71) 123 H(120) 0.06 H(104)-C(99) 1.09 C(69)-C(72)-C(71) 120 C(121) −0.04 C(105)-C(100) 1.43 C(77)-C(78)-C(71) 123 C(122) −0.04 C(106)-C(105) 1.43 C(75)-C(72)-C(71) 118 C(123) −0.02 C(106)-C(107) 1.49 C(61)-C(69)-C(72) 123 C(124) −0.04 C(107)-C(108) 1.43 C(78)-C(71)-C(72) 118 C(125) −0.04 C(108)-C(101) 1.43 C(62)-C(70)-H(73) 117 C(126) −0.02 H(109)-C(108) 1.09 C(61)-C(69)-H(74) 117 H(127) 0.06 H(110)-C(105) 1.09 C(69)-C(72)-C(75) 123 H(128) 0.06 C(111)-C(64) 1.38 C(77)-C(76)-C(75) 120 C(129) −0.02 C(112)-C(111) 1.46 C(72)-C(75)-C(76) 123 C(130) −0.02 C(112)-C(113) 1.47 C(84)-C(77)-C(76) 118 C(131) −0.04 C(113)-C(114) 1.46 C(78)-C(77)-C(76) 120 C(132) −0.04 C(114)-C(65) 1.38 C(83)-C(84)-C(77) 123 H(133) 0.06 H(115)-C(111) 1.09 C(84)-C(77)-C(78) 123 H(134) 0.06 H(116)-C(114) 1.09 C(72)-C(75)-H(79) 117 C(135) −0.01 C(117)-C(112) 1.38 C(77)-C(78)-H(80) 120 C(136) −0.04 C(118)-C(113) 1.38 C(75)-C(76)-C(81) 123 C(137) −0.04 H(119)-C(117) 1.09 C(77)-C(76)-C(81) 118 C(138) −0.01 H(120)-C(118) 1.09 C(76)-C(81)-C(82) 123 H(139) 0.06 C(121)-C(129) 1.38 C(81)-C(82)-C(83) 120 H(140) 0.06 C(121)-C(122) 1.47 C(87)-C(82)-C(83) 118 C(141) −0.01 C(121)-C(126) 1.46 C(82)-C(83)-C(84) 120 C(142) −0.04 C(121)-C(391) 1.38 C(88)-C(83)-C(84) 123 C(143) −0.04 C(121)-C(393) 1.47 C(83)-C(84)-H(85) 120 C(144) −0.01 C(121)-C(399) 1.46 C(76)-C(81)-H(86) 117 H(145) 0.06 C(122)-C(392) 1.38 C(81)-C(82)-C(87) 123 H(146) 0.06 C(82)-C(83)-C(88) C(147) C(148)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(122)-C(397) 1.46 C(83)-C(88)-C(89) 123 C(149) −0.04 C(123)-C(124) 1.38 C(87)-C(90)-C(89) 120 C(150) −0.04 C(123)-C(393) 1.46 C(95)-C(90)-C(89) 118 H(151) 0.06 C(123)-C(398) 1.38 C(82)-C(87)-C(90) 123 H(152) 0.06 C(124)-C(397) 1.37 C(82)-C(87)-H(91) 117 C(153) −0.01 C(124)-C(125) 1.48 C(83)-C(88)-H(92) 117 C(154) −0.04 C(124)-C(169) 1.46 C(88)-C(89)-C(93) 123 C(155) −0.01 C(124)-C(400) 1.48 C(90)-C(89)-C(93) 118 C(156) −0.04 C(124)-C(406) 1.46 C(96)-C(94)-C(93) 120 H(157) 0.06 C(125)-C(126) 1.38 C(102)-C(94)-C(93) 123 H(158) 0.06 C(125)-C(172) 1.46 C(89)-C(93)-C(94) 123 C(159) −0.01 C(125)-C(398) 1.47 C(95)-C(96)-C(94) 120 C(160) −0.04 C(125)-C(399) 1.38 C(101)-C(102)-C(94) 123 C(161) −0.04 C(125)-C(403) 1.46 C(99)-C(96)-C(94) 118 C(162) −0.01 C(126)-C(400) 1.38 C(87)-C(90)-C(95) 123 H(163) 0.06 C(126)-C(394) 1.46 C(90)-C(95)-C(96) 123 H(164) 0.06 H(127)-C(123) 1.09 C(102)-C(94)-C(96) 118 C(165) −0.01 H(128)-C(399) 1.09 C(90)-C(95)-H(97) 117 C(166) −0.01 C(129)-C(394) 1.38 C(89)-C(93)-H(98) 117 H(167) 0.06 C(129)-C(132) 1.46 C(95)-C(96)-C(99) 123 H(168) 0.06 C(129)-C(386) 1.46 C(96)-C(99)-C(100) 123 C(169) −0.02 C(130)-C(122) 1.38 C(99)-C(100)-C(101) 119 C(170) −0.04 C(130)-C(131) 1.46 C(105)-C(100)-C(101) 118 C(171) −0.04 C(130)-C(387) 1.46 C(100)-C(101)-C(102) 119 C(172) −0.02 C(130)-C(393) 1.38 C(108)-C(101)-C(102) 123 H(173) 0.05 C(131)-C(388) 1.38 C(101)-C(102)-H(103) 120 H(174) 0.05 C(131)-C(132) 1.47 C(96)-C(99)-H(104) 117 C(175) −0.04 C(131)-C(386) 1.48 C(99)-C(100)-C(105) 123 C(176) −0.06 C(131)-C(392) 1.46 C(107)-C(106)-C(105) 118 C(177) −0.06 C(132)-C(385) 1.38 C(100)-C(105)-C(106) 124 C(178) −0.04 C(132)-C(387) 1.48 C(108)-C(107)-C(106) 118 H(179) 0.06 C(481)-C(107)-C(106) H(180) H(181)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
H(134)-C(391) 1.09 C(100)-C(101)-C(108) 118 H(182) 0.06 C(135)-C(132) 1.38 C(101)-C(108)-H(109) 118 C(183) −0.04 C(135)-C(136) 1.46 C(100)-C(105)-H(110) 118 C(184) −0.04 C(135)-C(380) 1.46 C(63)-C(64)-C(111) 123 C(185) −0.01 C(135)-C(386) 1.38 C(113)-C(112)-C(111) 118 C(186) −0.04 C(136)-C(379) 1.38 C(64)-C(111)-C(112) 123 C(187) −0.04 C(136)-C(137) 1.47 C(114)-C(113)-C(112) 118 C(188) −0.01 C(136)-C(381) 1.48 C(118)-C(113)-C(112) 120 H(189) 0.06 C(136)-C(385) 1.46 C(65)-C(114)-C(113) 123 H(190) 0.06 C(137)-C(382) 1.38 C(64)-C(65)-C(114) 120 C(191) −0.01 C(137)-C(138) 1.46 C(64)-C(111)-H(115) 120 C(192) −0.01 C(137)-C(380) 1.47 C(65)-C(114)-H(116) 120 C(193) −0.04 C(137)-C(388) 1.46 C(111)-C(112)-C(117) 123 C(194) −0.04 C(138)-C(131) 1.38 C(113)-C(112)-C(117) 119 H(195) 0.06 C(138)-C(381) 1.46 C(114)-C(113)-C(118) 123 H(196) 0.06 C(138)-C(387) 1.38 C(112)-C(117)-H(119) 120 C(197) −0.01 H(139)-C(135) 1.09 C(113)-C(118)-H(120) 120 C(198) −0.04 H(140)-C(388) 1.09 C(394)-C(129)-C(121) 1 C(199) −0.04 C(141)-C(136) 1.38 C(132)-C(129)-C(121) 123 C(200) −0.01 C(141)-C(142) 1.46 C(386)-C(129)-C(121) 123 H(201) 0.06 C(141)-C(376) 1.46 C(392)-C(122)-C(121) 120 H(202) 0.06 C(141)-C(380) 1.38 C(123)-C(122)-C(121) 118 C(203) −0.01 C(142)-C(373) 1.38 C(394)-C(122)-C(121) 1 C(204) −0.04 C(142)-C(143) 1.47 C(397)-C(122)-C(121) 118 C(205) −0.04 C(142)-C(375) 1.48 C(400)-C(126)-C(121) 123 C(206) −0.01 C(142)-C(379) 1.46 C(394)-C(126)-C(121) 1 H(207) 0.06 C(143)-C(148) 1.38 C(129)-C(391)-C(121) 89 H(208) 0.06 C(143)-C(144) 1.46 C(394)-C(391)-C(121) 1 C(209) −0.01 C(143)-C(374) 1.38 C(122)-C(393)-C(121) 95 C(210) −0.01 C(143)-C(376) 1.47 C(394)-C(393)-C(121) 1 C(211) −0.04 C(143)-C(382) 1.46 C(397)-C(393)-C(121) 118 C(212) −0.04 C(126)-C(399)-C(121) H(213) H(214)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(144)-C(381) 1.38 C(130)-C(122)-C(121) 120 C(215) −0.02 H(145)-C(382) 1.09 C(125)-C(126)-C(121) 123 C(216) −0.04 H(146)-C(141) 1.09 C(132)-C(391)-C(121) 123 C(217) −0.02 C(147)-C(142) 1.38 C(386)-C(391)-C(121) 123 C(218) −0.04 C(147)-C(150) 1.46 C(123)-C(393)-C(121) 118 H(219) 0.06 C(147)-C(365) 1.46 C(130)-C(393)-C(121) 119 H(220) 0.06 C(147)-C(376) 1.38 C(392)-C(393)-C(121) 119 C(221) −0.01 C(148)-C(375) 1.38 C(125)-C(399)-C(121) 123 C(222) −0.04 C(148)-C(149) 1.46 C(394)-C(399)-C(121) 1 C(223) −0.04 C(148)-C(366) 1.45 C(130)-C(392)-C(122) 94 C(224) −0.01 C(149)-C(153) 1.38 C(393)-C(392)-C(122) 1 H(225) 0.06 C(149)-C(150) 1.47 C(124)-C(123)-C(122) 123 H(226) 0.06 C(149)-C(365) 1.47 C(393)-C(123)-C(122) 1 C(227) −0.02 C(149)-C(367) 1.38 C(398)-C(123)-C(122) 123 C(228) −0.02 C(149)-C(374) 1.46 C(121)-C(394)-C(122) 80 H(229) 0.06 C(150)-C(370) 1.37 C(399)-C(394)-C(122) 118 H(230) 0.06 C(150)-C(366) 1.48 C(123)-C(397)-C(122) 85 C(231) −0.01 C(150)-C(373) 1.45 C(398)-C(397)-C(122) 123 C(232) −0.04 H(151)-C(147) 1.09 C(126)-C(121)-C(122) 118 C(233) −0.04 H(152)-C(374) 1.09 C(129)-C(121)-C(122) 120 C(234) −0.01 C(153)-C(366) 1.38 C(391)-C(121)-C(122) 120 H(235) 0.06 C(153)-C(154) 1.46 C(393)-C(121)-C(122) 1 H(236) 0.06 C(153)-C(368) 1.45 C(399)-C(121)-C(122) 118 C(237) −0.01 C(154)-C(162) 1.38 C(131)-C(130)-C(122) 123 C(238) −0.04 C(154)-C(156) 1.47 C(387)-C(130)-C(122) 123 C(239) −0.04 C(154)-C(367) 1.47 C(393)-C(130)-C(122) 1 C(240) −0.01 C(154)-C(369) 1.46 C(131)-C(392)-C(122) 123 H(241) 0.06 C(154)-C(417) 1.38 C(387)-C(392)-C(122) 123 H(242) 0.06 C(155)-C(150) 1.38 C(126)-C(394)-C(122) 118 C(243) −0.04 C(155)-C(156) 1.46 C(129)-C(394)-C(122) 119 C(244) −0.04 C(155)-C(365) 1.38 C(391)-C(394)-C(122) 119 C(245) −0.02 C(393)-C(394)-C(122) C(246) C(247)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(156)-C(368) 1.49 C(393)-C(397)-C(122) 1 C(248) −0.02 C(156)-C(370) 1.45 C(397)-C(124)-C(123) 1 H(249) 0.06 H(157)-C(155) 1.09 C(125)-C(124)-C(123) 120 H(250) 0.06 H(158)-C(367) 1.08 C(169)-C(124)-C(123) 123 C(251) −0.02 C(159)-C(156) 1.38 C(400)-C(124)-C(123) 120 C(252) −0.02 C(159)-C(160) 1.46 C(406)-C(124)-C(123) 123 C(253) −0.04 C(159)-C(369) 1.39 C(122)-C(393)-C(123) 92 C(254) −0.04 C(159)-C(419) 1.46 C(394)-C(393)-C(123) 118 H(255) 0.06 C(160)-C(424) 1.37 C(397)-C(393)-C(123) 1 H(256) 0.06 C(160)-C(161) 1.47 C(124)-C(398)-C(123) 36 C(257) −0.02 C(160)-C(418) 1.49 C(400)-C(398)-C(123) 120 C(258) −0.04 C(160)-C(420) 1.45 C(406)-C(398)-C(123) 123 C(259) −0.04 C(161)-C(166) 1.38 C(392)-C(122)-C(123) 123 C(260) −0.02 C(161)-C(162) 1.46 C(394)-C(122)-C(123) 118 H(261) 0.06 C(161)-C(417) 1.47 C(397)-C(122)-C(123) 1 H(262) 0.06 C(161)-C(419) 1.46 C(130)-C(393)-C(123) 123 C(263) −0.01 C(161)-C(423) 1.38 C(392)-C(393)-C(123) 123 C(264) −0.04 C(162)-C(368) 1.38 C(125)-C(398)-C(123) 120 C(265) −0.04 C(162)-C(418) 1.45 C(169)-C(398)-C(123) 122 C(266) −0.01 H(163)-C(417) 1.08 C(397)-C(398)-C(123) 1 H(267) 0.06 H(164)-C(159) 1.09 C(123)-C(397)-C(124) 106 H(268) 0.06 C(165)-C(160) 1.38 C(398)-C(397)-C(124) 0 C(269) −0.01 C(165)-C(350) 1.47 C(126)-C(125)-C(124) 120 C(270) −0.01 C(165)-C(419) 1.39 C(172)-C(125)-C(124) 118 C(271) −0.04 C(166)-C(418) 1.37 C(398)-C(125)-C(124) 0 C(272) −0.04 H(167)-C(423) 1.07 C(399)-C(125)-C(124) 120 H(273) 0.06 H(168)-C(165) 1.09 C(403)-C(125)-C(124) 118 H(274) 0.06 C(169)-C(170) 1.37 C(170)-C(169)-C(124) 123 C(275) −0.01 C(169)-C(398) 1.46 C(398)-C(169)-C(124) 180 C(276) −0.04 C(169)-C(405) 1.38 C(405)-C(169)-C(124) 123 C(277) −0.01 C(170)-C(406) 1.37 C(125)-C(400)-C(124) 67 C(278) −0.04 C(403)-C(400)-C(124) H(279) H(280)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(170)-C(404) 1.49 C(393)-C(123)-C(124) 123 C(281) −0.01 C(170)-C(412) 1.47 C(398)-C(123)-C(124) 0 C(282) −0.04 C(171)-C(172) 1.37 C(393)-C(397)-C(124) 123 C(283) −0.04 C(171)-C(178) 1.47 C(126)-C(400)-C(124) 119 C(284) −0.01 C(171)-C(403) 1.38 C(172)-C(400)-C(124) 118 H(285) 0.06 C(171)-C(405) 1.47 C(398)-C(400)-C(124) 0 H(286) 0.06 C(171)-C(409) 1.47 C(399)-C(400)-C(124) 119 C(287) −0.01 C(172)-C(404) 1.37 C(170)-C(406)-C(124) 123 C(288) −0.04 C(172)-C(400) 1.46 C(398)-C(406)-C(124) 180 C(289) −0.04 H(173)-C(169) 1.09 C(405)-C(406)-C(124) 123 C(290) −0.01 H(174)-C(403) 1.09 C(400)-C(126)-C(125) 180 H(291) 0.06 C(175)-C(176) 1.36 C(394)-C(126)-C(125) 123 H(292) 0.06 C(175)-C(405) 1.47 C(404)-C(172)-C(125) 123 C(293) −0.02 C(175)-C(411) 1.37 C(400)-C(172)-C(125) 180 C(294) −0.04 C(176)-C(412) 1.36 C(124)-C(398)-C(125) 148 C(295) −0.04 C(176)-C(177) 1.45 C(400)-C(398)-C(125) 180 C(296) −0.02 C(176)-C(410) 1.46 C(406)-C(398)-C(125) 118 H(297) 0.06 C(177)-C(178) 1.36 C(126)-C(399)-C(125) 69 H(298) 0.06 C(177)-C(409) 1.37 C(400)-C(399)-C(125) 180 C(299) −0.02 C(177)-C(411) 1.45 C(172)-C(403)-C(125) 84 C(300) −0.04 C(178)-C(410) 1.36 C(404)-C(403)-C(125) 123 C(301) −0.04 C(178)-C(404) 1.46 C(169)-C(124)-C(125) 118 C(302) −0.02 H(179)-C(175) 1.09 C(397)-C(124)-C(125) 119 H(303) 0.06 H(180)-H(416) 0.07 C(400)-C(124)-C(125) 180 H(304) 0.06 H(181)-H(415) 0.09 C(406)-C(124)-C(125) 117 C(305) −0.04 H(182)-H(414) 0.07 C(171)-C(172)-C(125) 123 C(306) −0.04 C(183)-C(188) 1.46 C(169)-C(398)-C(125) 118 C(307) −0.01 C(184)-C(183) 1.47 C(397)-C(398)-C(125) 119 C(308) −0.04 C(185)-C(184) 1.46 C(394)-C(399)-C(125) 123 C(309) −0.04 C(186)-C(185) 1.38 C(171)-C(403)-C(125) 122 C(310) −0.01 C(186)-C(187) 1.47 C(400)-C(403)-C(125) 180 H(311) 0.06 C(187)-C(234) C(125)-C(400)-C(126) H(312) C(403)-C(400)-C(126) C(313)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
H(189)-C(185) 1.09 C(121)-C(394)-C(126) 98 C(314) −0.01 H(190)-C(188) 1.09 C(399)-C(394)-C(126) 0 C(315) −0.04 C(191)-C(183) 1.38 C(129)-C(121)-C(126) 123 C(316) −0.04 C(192)-C(184) 1.38 C(391)-C(121)-C(126) 123 H(317) 0.06 C(193)-C(192) 1.46 C(393)-C(121)-C(126) 118 H(318) 0.06 C(193)-C(194) 1.47 C(399)-C(121)-C(126) 0 C(319) −0.01 C(194)-C(191) 1.46 C(172)-C(125)-C(126) 123 C(320) −0.04 H(195)-C(192) 1.09 C(398)-C(125)-C(126) 120 C(321) −0.04 H(196)-C(191) 1.09 C(399)-C(125)-C(126) 0 C(322) −0.01 C(197)-C(194) 1.38 C(403)-C(125)-C(126) 123 H(323) 0.06 C(198)-C(197) 1.46 C(129)-C(394)-C(126) 123 H(324) 0.06 C(198)-C(199) 1.47 C(391)-C(394)-C(126) 123 C(325) −0.01 C(199)-C(200) 1.46 C(393)-C(394)-C(126) 118 C(326) −0.04 C(200)-C(193) 1.38 C(172)-C(400)-C(126) 123 C(327) −0.04 H(201)-C(197) 1.09 C(398)-C(400)-C(126) 119 C(328) −0.01 H(202)-C(200) 1.09 C(399)-C(400)-C(126) 0 H(329) 0.06 C(203)-C(198) 1.38 C(124)-C(123)-H(127) 120 H(330) 0.06 C(204)-C(203) 1.46 C(393)-C(123)-H(127) 117 C(331) −0.01 C(204)-C(205) 1.47 C(398)-C(123)-H(127) 120 C(332) −0.01 C(205)-C(206) 1.46 C(126)-C(399)-H(128) 152 C(333) −0.04 C(206)-C(199) 1.38 C(400)-C(399)-H(128) 120 C(334) −0.04 H(207)-C(206) 1.09 C(121)-C(394)-C(129) 90 H(335) 0.06 H(208)-C(203) 1.09 C(399)-C(394)-C(129) 123 H(336) 0.06 C(209)-C(204) 1.38 C(385)-C(132)-C(129) 123 C(337) −0.01 C(210)-C(205) 1.38 C(387)-C(132)-C(129) 118 C(338) −0.04 C(211)-C(210) 1.46 C(391)-C(132)-C(129) 1 C(339) −0.01 C(211)-C(212) 1.47 C(132)-C(386)-C(129) 90 C(340) −0.04 C(212)-C(209) 1.46 C(387)-C(386)-C(129) 118 H(341) 0.06 H(213)-C(209) 1.09 C(391)-C(386)-C(129) 1 H(342) 0.06 H(214)-C(210) 1.09 C(391)-C(121)-C(129) 1 C(343) −0.01 C(215)-C(211) 1.38 C(393)-C(121)-C(129) 120 C(344) −0.04 C(216)-C(215) C(399)-C(121)-C(129) C(345) C(131)-C(132)-C(129) C(346)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(217)-C(212) 1.38 C(135)-C(132)-C(129) 123 H(347) 0.06 C(218)-C(217) 1.45 C(131)-C(386)-C(129) 118 H(348) 0.06 H(219)-C(217) 1.09 C(135)-C(386)-C(129) 123 C(349) −0.01 H(220)-C(215) 1.09 C(385)-C(386)-C(129) 123 C(350) −0.04 C(221)-C(218) 1.38 C(391)-C(394)-C(129) 1 C(351) −0.04 C(222)-C(221) 1.45 C(393)-C(394)-C(129) 119 C(352) −0.01 C(222)-C(223) 1.47 C(392)-C(122)-C(130) 1 H(353) 0.06 C(223)-C(224) 1.45 C(123)-C(122)-C(130) 123 H(354) 0.06 C(224)-C(216) 1.38 C(394)-C(122)-C(130) 120 C(355) −0.01 H(225)-C(224) 1.09 C(397)-C(122)-C(130) 123 C(356) −0.04 H(226)-C(221) 1.09 C(388)-C(131)-C(130) 123 C(357) −0.04 C(227)-C(222) 1.39 C(132)-C(131)-C(130) 118 C(358) −0.01 C(228)-C(223) 1.39 C(386)-C(131)-C(130) 118 H(359) 0.06 C(228)-C(300) 1.44 C(392)-C(131)-C(130) 1 H(360) 0.06 H(229)-C(228) 1.09 C(131)-C(387)-C(130) 92 C(361) −0.01 H(230)-C(227) 1.09 C(388)-C(387)-C(130) 123 C(362) −0.01 C(231)-C(186) 1.46 C(392)-C(387)-C(130) 1 H(363) 0.06 C(232)-C(231) 1.38 C(122)-C(393)-C(130) 81 H(364) 0.06 C(232)-C(233) 1.47 C(394)-C(393)-C(130) 119 C(365) −0.04 C(233)-C(240) 1.46 C(397)-C(393)-C(130) 123 C(366) −0.04 C(234)-C(233) 1.38 C(138)-C(131)-C(130) 123 C(367) −0.01 H(235)-C(231) 1.09 C(132)-C(387)-C(130) 118 C(368) −0.04 H(236)-C(234) 1.09 C(138)-C(387)-C(130) 123 C(369) −0.04 C(237)-C(232) 1.46 C(386)-C(387)-C(130) 118 C(370) −0.01 C(238)-C(237) 1.38 C(392)-C(393)-C(130) 1 H(371) 0.06 C(239)-C(238) 1.47 C(138)-C(388)-C(131) 91 H(372) 0.06 C(240)-C(239) 1.38 C(385)-C(132)-C(131) 119 C(373) −0.01 H(241)-C(237) 1.09 C(387)-C(132)-C(131) 1 C(374) −0.01 H(242)-C(240) 1.09 C(391)-C(132)-C(131) 118 C(375) −0.04 C(243)-C(248) 1.39 C(132)-C(386)-C(131) 89 C(376) −0.04 C(244)-C(243) 1.46 C(387)-C(386)-C(131) 1 H(377) 0.06 C(245)-C(244) C(391)-C(386)-C(131) H(378) C(130)-C(392)-C(131) C(379)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(247)-C(246) 1.45 C(393)-C(392)-C(131) 123 C(380) −0.04 C(248)-C(247) 1.44 C(387)-C(130)-C(131) 1 C(381) −0.04 H(249)-C(245) 1.09 C(393)-C(130)-C(131) 123 C(382) −0.01 H(250)-C(248) 1.09 C(135)-C(132)-C(131) 119 H(383) 0.06 C(251)-C(243) 1.45 C(381)-C(138)-C(131) 123 H(384) 0.06 C(252)-C(244) 1.45 C(387)-C(138)-C(131) 1 C(385) −0.01 C(253)-C(252) 1.39 C(135)-C(386)-C(131) 119 C(386) −0.04 C(253)-C(254) 1.47 C(385)-C(386)-C(131) 119 C(387) −0.04 C(253)-C(260) 1.45 C(137)-C(388)-C(131) 123 C(388) −0.01 C(254)-C(251) 1.39 C(381)-C(388)-C(131) 123 H(389) 0.06 H(255)-C(252) 1.09 C(387)-C(388)-C(131) 1 H(390) 0.06 H(256)-C(251) 1.09 C(387)-C(392)-C(131) 1 C(391) −0.02 C(257)-C(254) 1.45 C(135)-C(385)-C(132) 90 C(392) −0.02 C(258)-C(257) 1.38 C(386)-C(385)-C(132) 1 C(393) −0.04 C(258)-C(259) 1.47 C(131)-C(387)-C(132) 88 C(394) −0.04 C(259)-C(266) 1.46 C(388)-C(387)-C(132) 119 H(395) 0.06 C(260)-C(259) 1.38 C(392)-C(387)-C(132) 118 H(396) 0.06 H(261)-C(257) 1.09 C(129)-C(391)-C(132) 87 C(397) −0.02 H(262)-C(260) 1.09 C(394)-C(391)-C(132) 123 C(398) −0.04 C(263)-C(258) 1.46 C(386)-C(129)-C(132) 1 C(399) −0.02 C(264)-C(263) 1.38 C(394)-C(129)-C(132) 123 C(400) −0.04 C(265)-C(264) 1.47 C(386)-C(131)-C(132) 1 H(401) 0.06 C(266)-C(265) 1.38 C(388)-C(131)-C(132) 120 H(402) 0.06 H(267)-C(266) 1.09 C(392)-C(131)-C(132) 118 C(403) −0.02 H(268)-C(263) 1.09 C(136)-C(135)-C(132) 123 C(404) −0.04 C(269)-C(264) 1.46 C(380)-C(135)-C(132) 123 C(405) −0.04 C(270)-C(265) 1.46 C(386)-C(135)-C(132) 1 C(406) −0.02 C(271)-C(270) 1.38 C(136)-C(385)-C(132) 123 H(407) 0.05 C(271)-C(272) 1.47 C(380)-C(385)-C(132) 123 H(408) 0.05 C(272)-C(269) 1.38 C(138)-C(387)-C(132) 119 C(409) −0.04 H(273)-C(269) 1.09 C(386)-C(387)-C(132) 1 C(410) −0.06 H(274)-C(270) C(386)-C(391)-C(132) C(411) C(122)-C(130)-H(133) C(412)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(276)-C(275) 1.38 C(131)-C(130)-H(133) 117 H(413) 0.06 C(276)-C(278) 1.47 C(387)-C(130)-H(133) 117 H(414) 0.06 C(276)-C(284) 1.46 C(393)-C(130)-H(133) 120 H(415) 0.06 C(277)-C(272) 1.46 C(129)-C(391)-H(134) 92 H(416) 0.06 C(278)-C(277) 1.38 C(394)-C(391)-H(134) 120 C(417) −0.01 H(279)-C(277) 1.09 C(385)-C(132)-C(135) 1 C(418) −0.04 H(280)-C(275) 1.09 C(387)-C(132)-C(135) 120 C(419) −0.04 C(281)-C(278) 1.46 C(391)-C(132)-C(135) 123 C(420) −0.01 C(282)-C(281) 1.38 C(379)-C(136)-C(135) 123 H(421) 0.06 C(282)-C(283) 1.47 C(137)-C(136)-C(135) 118 H(422) 0.06 C(283)-C(290) 1.46 C(381)-C(136)-C(135) 118 C(423) −0.01 C(284)-C(283) 1.38 C(385)-C(136)-C(135) 1 C(424) −0.01 H(285)-C(284) 1.09 C(136)-C(380)-C(135) 88 H(425) 0.06 H(286)-C(281) 1.09 C(381)-C(380)-C(135) 118 H(426) 0.06 C(287)-C(282) 1.46 C(385)-C(380)-C(135) 1 C(427) −0.04 C(288)-C(287) 1.38 C(132)-C(386)-C(135) 87 C(428) −0.04 C(288)-C(289) 1.47 C(387)-C(386)-C(135) 120 C(429) −0.01 C(289)-C(57) 1.46 C(391)-C(386)-C(135) 123 C(430) −0.04 C(290)-C(289) 1.38 C(141)-C(136)-C(135) 123 C(431) −0.04 H(291)-C(290) 1.09 C(137)-C(380)-C(135) 118 C(432) −0.01 H(292)-C(287) 1.09 C(141)-C(380)-C(135) 122 H(433) 0.06 C(293)-C(246) 1.41 C(379)-C(380)-C(135) 123 H(434) 0.06 C(294)-C(293) 1.42 C(385)-C(386)-C(135) 1 C(435) −0.02 C(294)-C(295) 1.45 C(141)-C(379)-C(136) 92 C(436) −0.02 C(295)-C(296) 1.42 C(380)-C(379)-C(136) 1 C(437) −0.04 C(295)-C(302) 1.43 C(382)-C(137)-C(136) 120 C(438) −0.04 C(296)-C(247) 1.41 C(138)-C(137)-C(136) 118 H(439) 0.06 H(297)-C(293) 1.09 C(380)-C(137)-C(136) 1 H(440) 0.06 H(298)-C(296) 1.09 C(388)-C(137)-C(136) 118 C(441) −0.01 C(299)-C(294) 1.43 C(137)-C(381)-C(136) 85 C(442) −0.04 C(300)-C(299) 1.4 C(382)-C(381)-C(136) 119 C(443) −0.04 C(388)-C(381)-C(136) C(444) H(445)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(302)-C(301) 1.4 C(386)-C(385)-C(136) 123 H(446) 0.06 H(303)-C(299) 1.09 C(380)-C(135)-C(136) 1 C(447) −0.01 H(304)-C(302) 1.09 C(386)-C(135)-C(136) 123 C(448) −0.04 C(305)-C(310) 1.38 C(144)-C(137)-C(136) 119 C(449) −0.04 C(306)-C(305) 1.47 C(142)-C(141)-C(136) 123 C(450) −0.01 C(307)-C(306) 1.38 C(376)-C(141)-C(136) 123 H(451) 0.06 C(308)-C(307) 1.46 C(380)-C(141)-C(136) 1 H(452) 0.06 C(309)-C(308) 1.47 C(142)-C(379)-C(136) 123 C(453) −0.01 C(310)-C(309) 1.46 C(376)-C(379)-C(136) 123 C(454) −0.01 H(311)-C(307) 1.09 C(138)-C(381)-C(136) 118 C(455) −0.04 H(312)-C(310) 1.09 C(144)-C(381)-C(136) 119 C(456) −0.04 C(313)-C(305) 1.46 C(380)-C(381)-C(136) 1 H(457) 0.06 C(314)-C(306) 1.46 C(380)-C(385)-C(136) 1 H(458) 0.06 C(315)-C(314) 1.38 C(144)-C(382)-C(137) 89 C(459) −0.01 C(315)-C(316) 1.47 C(131)-C(138)-C(137) 123 C(460) −0.04 C(315)-C(322) 1.46 C(381)-C(138)-C(137) 2 C(461) −0.01 C(316)-C(313) 1.38 C(387)-C(138)-C(137) 123 C(462) −0.04 H(317)-C(314) 1.09 C(136)-C(380)-C(137) 93 H(463) 0.06 H(318)-C(313) 1.09 C(381)-C(380)-C(137) 2 H(464) 0.06 C(319)-C(316) 1.46 C(385)-C(380)-C(137) 118 C(465) −0.01 C(320)-C(319) 1.38 C(138)-C(388)-C(137) 84 C(466) −0.04 C(320)-C(321) 1.47 C(379)-C(136)-C(137) 119 C(467) −0.04 C(321)-C(328) 1.46 C(381)-C(136)-C(137) 2 C(468) −0.01 C(322)-C(321) 1.38 C(385)-C(136)-C(137) 118 H(469) 0.06 H(323)-C(319) 1.09 C(375)-C(144)-C(137) 123 H(470) 0.06 H(324)-C(322) 1.09 C(381)-C(144)-C(137) 2 C(471) −0.01 C(325)-C(320) 1.46 C(141)-C(380)-C(137) 119 C(472) −0.01 C(326)-C(325) 1.38 C(379)-C(380)-C(137) 119 H(473) 0.06 C(327)-C(326) 1.47 C(143)-C(382)-C(137) 122 H(474) 0.06 C(328)-C(327) 1.38 C(375)-C(382)-C(137) 123 C(475) −0.02 H(329)-C(328) 1.09 C(381)-C(382)-C(137) 2 C(476) −0.04 C(381)-C(388)-C(137) C(477) C(478)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(332)-C(327) 1.46 C(388)-C(131)-C(138) 2 H(479) 0.05 C(333)-C(332) 1.38 C(132)-C(131)-C(138) 119 H(480) 0.05 C(333)-C(334) 1.47 C(386)-C(131)-C(138) 120 C(481) −0.02 C(334)-C(331) 1.38 C(392)-C(131)-C(138) 123 C(482) −0.02 H(335)-C(331) 1.09 C(137)-C(381)-C(138) 93 H(483) 0.05 H(336)-C(332) 1.09 C(382)-C(381)-C(138) 123 H(484) 0.05 C(337)-C(333) 1.46 C(388)-C(381)-C(138) 2 C(485) −0.04 C(338)-C(337) 1.38 C(131)-C(387)-C(138) 85 C(486) −0.04 C(338)-C(340) 1.47 C(388)-C(387)-C(138) 2 C(487) −0.01 C(338)-C(346) 1.46 C(392)-C(387)-C(138) 123 C(488) −0.04 C(339)-C(334) 1.46 C(380)-C(137)-C(138) 118 C(489) −0.04 C(340)-C(339) 1.38 C(382)-C(137)-C(138) 123 C(490) −0.01 H(341)-C(339) 1.09 C(388)-C(137)-C(138) 2 H(491) 0.06 H(342)-C(337) 1.09 C(144)-C(381)-C(138) 123 H(492) 0.06 C(343)-C(340) 1.46 C(380)-C(381)-C(138) 118 C(493) −0.01 C(344)-C(343) 1.38 C(386)-C(387)-C(138) 119 C(494) −0.01 C(344)-C(345) 1.47 C(132)-C(135)-H(139) 120 C(495) −0.04 C(345)-C(352) 1.46 C(136)-C(135)-H(139) 117 C(496) −0.04 C(346)-C(345) 1.38 C(380)-C(135)-H(139) 117 H(497) 0.06 H(347)-C(346) 1.09 C(386)-C(135)-H(139) 120 H(498) 0.06 H(348)-C(343) 1.09 C(138)-C(388)-H(140) 89 C(499) −0.01 C(349)-C(344) 1.46 C(379)-C(136)-C(141) 1 C(500) −0.04 C(350)-C(349) 1.38 C(137)-C(136)-C(141) 119 C(501) −0.04 C(350)-C(351) 1.47 C(381)-C(136)-C(141) 120 C(502) −0.01 C(350)-C(424) 1.46 C(385)-C(136)-C(141) 123 H(503) 0.06 C(351)-C(166) 1.45 C(373)-C(142)-C(141) 123 H(504) 0.06 C(351)-C(423) 1.46 C(143)-C(142)-C(141) 118 C(505) −0.01 C(352)-C(351) 1.38 C(375)-C(142)-C(141) 118 C(506) −0.04 H(353)-C(352) 1.09 C(379)-C(142)-C(141) 1 C(507) −0.04 H(354)-C(349) 1.09 C(142)-C(376)-C(141) 85 C(508) −0.01 C(355)-C(308) 1.38 C(379)-C(376)-C(141) 1 H(509) 0.06 C(356)-C(355) C(136)-C(380)-C(141) H(510) C(381)-C(380)-C(141) C(511)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(357)-C(358) 1.46 C(385)-C(380)-C(141) 123 C(512) −0.01 C(358)-C(309) 1.38 C(147)-C(142)-C(141) 123 C(513) −0.04 H(359)-C(355) 1.09 C(143)-C(376)-C(141) 118 C(514) −0.04 H(360)-C(358) 1.09 C(147)-C(376)-C(141) 122 H(515) 0.06 C(361)-C(356) 1.38 C(373)-C(376)-C(141) 123 H(516) 0.06 C(362)-C(357) 1.38 C(375)-C(376)-C(141) 118 C(517) −0.02 C(362)-C(590) 1.46 C(379)-C(380)-C(141) 1 C(518) −0.04 H(363)-C(361) 1.09 C(147)-C(373)-C(142) 95 C(519) −0.02 H(364)-C(362) 1.09 C(376)-C(373)-C(142) 1 C(520) −0.04 C(365)-C(150) 0.03 C(148)-C(143)-C(142) 119 H(521) 0.06 C(365)-C(366) 1.47 C(144)-C(143)-C(142) 118 H(522) 0.06 C(365)-C(370) 1.38 C(374)-C(143)-C(142) 120 C(523) −0.02 C(365)-C(373) 1.46 C(376)-C(143)-C(142) 1 C(524) −0.04 C(366)-C(149) 0.03 C(382)-C(143)-C(142) 118 C(525) −0.04 C(366)-C(367) 1.38 C(143)-C(375)-C(142) 80 C(526) −0.02 C(366)-C(374) 1.46 C(376)-C(375)-C(142) 1 H(527) 0.06 C(367)-C(153) 0.03 C(382)-C(375)-C(142) 118 H(528) 0.06 C(367)-C(368) 1.46 C(141)-C(379)-C(142) 92 C(529) −0.02 C(368)-C(154) 0.02 C(380)-C(379)-C(142) 123 C(530) −0.02 C(368)-C(369) 1.47 C(376)-C(141)-C(142) 1 H(531) 0.06 C(368)-C(417) 1.38 C(380)-C(141)-C(142) 123 H(532) 0.06 C(369)-C(156) 0.02 C(150)-C(147)-C(142) 123 C(533) −0.01 C(369)-C(370) 1.46 C(365)-C(147)-C(142) 122 C(534) −0.04 C(369)-C(420) 1.38 C(376)-C(147)-C(142) 1 C(535) −0.04 C(370)-C(155) 0.02 C(150)-C(373)-C(142) 123 C(536) −0.01 H(371)-C(367) 1.09 C(365)-C(373)-C(142) 123 H(537) 0.06 H(372)-C(155) 1.08 C(144)-C(375)-C(142) 118 H(538) 0.06 C(373)-C(147) 0.03 C(148)-C(375)-C(142) 119 C(539) −0.01 C(373)-C(376) 1.38 C(374)-C(375)-C(142) 119 C(540) −0.04 C(374)-C(148) 0.04 C(376)-C(379)-C(142) 1 C(541) −0.04 C(374)-C(375) 1.38 C(375)-C(148)-C(143) 2 C(542) −0.01 C(375)-C(143) C(149)-C(148)-C(143) H(543) C(366)-C(148)-C(143) H(544)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(375)-C(382) 1.46 C(137)-C(144)-C(143) 123 C(545) −0.04 C(376)-C(142) 0.03 C(375)-C(144)-C(143) 1 C(546) −0.04 C(376)-C(379) 1.46 C(381)-C(144)-C(143) 123 C(547) −0.02 H(377)-C(374) 1.09 C(148)-C(374)-C(143) 87 C(548) −0.04 H(378)-C(147) 1.09 C(375)-C(374)-C(143) 2 C(549) −0.04 C(379)-C(141) 0.03 C(142)-C(376)-C(143) 98 C(550) −0.02 C(379)-C(380) 1.38 C(379)-C(376)-C(143) 118 H(551) 0.06 C(380)-C(136) 0.03 C(144)-C(382)-C(143) 82 H(552) 0.06 C(380)-C(381) 1.47 C(373)-C(142)-C(143) 119 C(553) −0.01 C(380)-C(385) 1.46 C(375)-C(142)-C(143) 1 C(554) −0.01 C(381)-C(137) 0.04 C(379)-C(142)-C(143) 118 C(555) −0.04 C(381)-C(382) 1.38 C(149)-C(374)-C(143) 122 C(556) −0.04 C(381)-C(388) 1.46 C(366)-C(374)-C(143) 122 H(557) 0.06 C(382)-C(144) 0.04 C(147)-C(376)-C(143) 120 H(558) 0.06 H(383)-C(141) 1.09 C(373)-C(376)-C(143) 119 C(559) −0.02 H(384)-C(382) 1.09 C(375)-C(376)-C(143) 1 C(560) −0.04 C(385)-C(135) 0.03 C(375)-C(382)-C(143) 1 C(561) −0.04 C(385)-C(386) 1.38 C(381)-C(382)-C(143) 123 C(562) −0.02 C(386)-C(132) 0.03 C(382)-C(137)-C(144) 2 H(563) 0.06 C(386)-C(387) 1.47 C(138)-C(137)-C(144) 123 H(564) 0.06 C(386)-C(391) 1.46 C(380)-C(137)-C(144) 120 C(565) −0.01 C(387)-C(131) 0.04 C(388)-C(137)-C(144) 123 C(566) −0.04 C(387)-C(388) 1.38 C(143)-C(375)-C(144) 96 C(567) −0.04 C(387)-C(392) 1.46 C(376)-C(375)-C(144) 118 C(568) −0.01 C(388)-C(138) 0.04 C(382)-C(375)-C(144) 2 H(569) 0.06 H(389)-C(388) 1.09 C(137)-C(381)-C(144) 87 H(570) 0.06 H(390)-C(135) 1.09 C(382)-C(381)-C(144) 2 C(571) −0.01 C(391)-C(129) 0.02 C(388)-C(381)-C(144) 123 C(572) −0.01 C(391)-C(394) 1.38 C(148)-C(143)-C(144) 123 C(573) −0.04 C(392)-C(130) 0.03 C(374)-C(143)-C(144) 122 C(574) −0.04 C(392)-C(393) 1.38 C(376)-C(143)-C(144) 118 H(575) 0.06 C(382)-C(143)-C(144) H(576) C(577)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(393)-C(397) 1.46 C(374)-C(375)-C(144) 123 C(578) −0.04 C(394)-C(121) 0.01 C(380)-C(381)-C(144) 119 C(579) −0.01 C(394)-C(399) 1.46 C(144)-C(382)-H(145) 93 C(580) −0.04 H(395)-C(391) 1.09 C(136)-C(141)-H(146) 120 H(581) 0.06 H(396)-C(130) 1.09 C(142)-C(141)-H(146) 117 H(582) 0.06 C(397)-C(123) 0.02 C(376)-C(141)-H(146) 117 C(583) −0.01 C(397)-C(398) 1.38 C(380)-C(141)-H(146) 120 C(584) −0.04 C(398)-C(124) 0.01 C(373)-C(142)-C(147) 1 C(585) −0.04 C(398)-C(400) 1.48 C(143)-C(142)-C(147) 119 C(586) −0.01 C(398)-C(406) 1.46 C(375)-C(142)-C(147) 120 H(587) 0.06 C(399)-C(126) 0 C(379)-C(142)-C(147) 123 H(588) 0.06 C(399)-C(400) 1.38 C(370)-C(150)-C(147) 123 C(589) −0.01 C(400)-C(125) 0.01 C(366)-C(150)-C(147) 118 C(590) −0.04 C(400)-C(403) 1.46 C(373)-C(150)-C(147) 1 C(591) −0.04 H(401)-C(399) 1.09 C(150)-C(365)-C(147) 81 C(592) −0.01 H(402)-C(123) 1.09 C(366)-C(365)-C(147) 118 H(593) 0.06 C(403)-C(172) 0.03 C(370)-C(365)-C(147) 123 H(594) 0.06 C(403)-C(404) 1.37 C(373)-C(365)-C(147) 1 C(595) −0.02 C(404)-C(171) 0.04 C(142)-C(376)-C(147) 83 C(596) −0.04 C(404)-C(405) 1.48 C(379)-C(376)-C(147) 122 C(597) −0.04 C(404)-C(409) 1.47 C(149)-C(150)-C(147) 118 C(598) −0.02 C(405)-C(170) 0.03 C(155)-C(150)-C(147) 123 H(599) 0.06 C(405)-C(406) 1.37 C(149)-C(365)-C(147) 118 H(600) 0.06 C(405)-C(412) 1.47 C(155)-C(365)-C(147) 122 C(601) −0.02 C(406)-C(169) 0.01 C(373)-C(376)-C(147) 1 C(602) −0.04 H(407)-C(169) 1.09 C(375)-C(376)-C(147) 120 C(603) −0.04 H(408)-C(403) 1.09 C(143)-C(375)-C(148) 90 C(604) −0.02 C(409)-C(178) 0.06 C(376)-C(375)-C(148) 119 H(605) 0.06 C(409)-C(410) 1.36 C(382)-C(375)-C(148) 123 H(606) 0.06 C(410)-C(177) 0.07 C(153)-C(149)-C(148) 123 C(410)-C(411) 1.45 C(150)-C(149)-C(148) 118 C(365)-C(149)-C(148)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(412)-C(175) 0.04 C(374)-C(149)-C(148) 1 H(413)-C(175) 1.08 C(149)-C(366)-C(148) 101 H(414)-H(182) 0.07 C(367)-C(366)-C(148) 123 H(415)-H(181) 0.09 C(374)-C(366)-C(148) 1 H(416)-H(180) 0.07 C(374)-C(143)-C(148) 1 C(417)-C(162) 0.02 C(376)-C(143)-C(148) 119 C(417)-C(418) 1.46 C(382)-C(143)-C(148) 123 C(418)-C(161) 0.02 C(150)-C(366)-C(148) 118 C(418)-C(419) 1.47 C(153)-C(366)-C(148) 123 C(418)-C(423) 1.38 C(365)-C(366)-C(148) 118 C(419)-C(160) 0.02 C(374)-C(375)-C(148) 1 C(419)-C(420) 1.46 C(366)-C(153)-C(149) 1 C(419)-C(424) 1.38 C(154)-C(153)-C(149) 123 C(420)-C(159) 0.02 C(368)-C(153)-C(149) 123 H(421)-C(417) 1.09 C(370)-C(150)-C(149) 119 H(422)-C(159) 1.08 C(366)-C(150)-C(149) 1 C(423)-C(166) 0.02 C(373)-C(150)-C(149) 118 C(424)-C(165) 0.02 C(150)-C(365)-C(149) 108 H(425)-C(423) 1.09 C(366)-C(365)-C(149) 1 H(426)-C(165) 1.07 C(370)-C(365)-C(149) 119 C(427)-C(432) 1.46 C(373)-C(365)-C(149) 118 C(428)-C(427) 1.48 C(153)-C(367)-C(149) 84 C(429)-C(428) 1.46 C(368)-C(367)-C(149) 122 C(430)-C(429) 1.38 C(148)-C(374)-C(149) 79 C(430)-C(431) 1.48 C(375)-C(374)-C(149) 122 C(431)-C(478) 1.46 C(366)-C(148)-C(149) 1 C(432)-C(431) 1.38 C(375)-C(148)-C(149) 123 H(433)-C(429) 1.09 C(155)-C(150)-C(149) 119 H(434)-C(432) 1.09 C(155)-C(365)-C(149) 120 C(435)-C(427) 1.38 C(154)-C(367)-C(149) 122 C(436)-C(428) 1.38 C(366)-C(367)-C(149) 1 C(366)-C(374)-C(149)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(438)-C(435) 1.46 C(149)-C(366)-C(150) 72 H(439)-C(436) 1.09 C(367)-C(366)-C(150) 119 H(440)-C(435) 1.09 C(374)-C(366)-C(150) 118 C(441)-C(438) 1.38 C(147)-C(373)-C(150) 96 C(442)-C(441) 1.46 C(376)-C(373)-C(150) 123 C(442)-C(443) 1.47 C(365)-C(147)-C(150) 1 C(443)-C(444) 1.46 C(376)-C(147)-C(150) 123 C(444)-C(437) 1.38 C(153)-C(149)-C(150) 119 H(445)-C(441) 1.09 C(365)-C(149)-C(150) 1 H(446)-C(444) 1.09 C(367)-C(149)-C(150) 120 C(447)-C(442) 1.38 C(374)-C(149)-C(150) 118 C(448)-C(447) 1.46 C(156)-C(155)-C(150) 123 C(448)-C(449) 1.47 C(365)-C(155)-C(150) 1 C(449)-C(450) 1.46 C(369)-C(155)-C(150) 122 C(450)-C(443) 1.38 C(153)-C(366)-C(150) 119 H(451)-C(450) 1.09 C(365)-C(366)-C(150) 1 H(452)-C(447) 1.09 C(156)-C(370)-C(150) 123 C(453)-C(448) 1.38 C(365)-C(370)-C(150) 1 C(454)-C(449) 1.38 C(369)-C(370)-C(150) 123 C(455)-C(454) 1.46 C(365)-C(373)-C(150) 1 C(455)-C(456) 1.47 C(142)-C(147)-H(151) 120 C(456)-C(453) 1.46 C(150)-C(147)-H(151) 117 H(457)-C(453) 1.09 C(365)-C(147)-H(151) 117 H(458)-C(454) 1.09 C(376)-C(147)-H(151) 120 C(459)-C(455) 1.38 C(148)-C(374)-H(152) 99 C(460)-C(459) 1.46 C(375)-C(374)-H(152) 120 C(460)-C(462) 1.47 C(149)-C(366)-C(153) 93 C(461)-C(456) 1.38 C(367)-C(366)-C(153) 1 C(462)-C(461) 1.46 C(374)-C(366)-C(153) 123 H(463)-C(461) 1.09 C(162)-C(154)-C(153) 123 H(464)-C(459) 1.09 C(156)-C(154)-C(153) 118 C(367)-C(154)-C(153)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(466)-C(467) 1.47 C(417)-C(154)-C(153) 122 C(467)-C(468) 1.46 C(154)-C(368)-C(153) 112 C(468)-C(460) 1.38 C(369)-C(368)-C(153) 117 H(469)-C(468) 1.09 C(417)-C(368)-C(153) 123 H(470)-C(465) 1.09 C(365)-C(149)-C(153) 119 C(471)-C(466) 1.38 C(367)-C(149)-C(153) 1 C(472)-C(467) 1.38 C(374)-C(149)-C(153) 123 C(472)-C(540) 1.46 C(365)-C(366)-C(153) 119 H(473)-C(472) 1.09 C(156)-C(368)-C(153) 117 H(474)-C(471) 1.09 C(162)-C(368)-C(153) 124 C(475)-C(430) 1.46 C(367)-C(368)-C(153) 1 C(476)-C(475) 1.37 C(368)-C(162)-C(154) 1 C(476)-C(477) 1.48 C(418)-C(162)-C(154) 123 C(476)-C(481) 1.46 C(420)-C(156)-C(154) 119 C(477)-C(482) 1.46 C(368)-C(156)-C(154) 1 C(478)-C(477) 1.37 C(370)-C(156)-C(154) 117 H(479)-C(475) 1.09 C(153)-C(367)-C(154) 72 H(480)-C(478) 1.09 C(368)-C(367)-C(154) 1 C(481)-C(107) 1.39 C(156)-C(369)-C(154) 129 C(482)-C(106) 1.39 C(370)-C(369)-C(154) 118 H(483)-C(481) 1.09 C(420)-C(369)-C(154) 119 H(484)-C(482) 1.09 C(162)-C(417)-C(154) 77 C(485)-C(490) 1.46 C(418)-C(417)-C(154) 122 C(486)-C(485) 1.47 C(366)-C(153)-C(154) 123 C(487)-C(486) 1.46 C(368)-C(153)-C(154) 1 C(488)-C(487) 1.38 C(155)-C(156)-C(154) 118 C(488)-C(489) 1.47 C(159)-C(156)-C(154) 120 C(489)-C(536) 1.46 C(161)-C(162)-C(154) 123 C(490)-C(489) 1.38 C(366)-C(367)-C(154) 122 H(491)-C(487) 1.09 C(155)-C(369)-C(154) 118 H(492)-C(490) 1.09 C(159)-C(369)-C(154) 120 C(368)-C(369)-C(154)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(495)-C(494) 1.46 C(368)-C(417)-C(154) 1 C(495)-C(496) 1.47 C(370)-C(150)-C(155) 1 C(496)-C(493) 1.46 C(366)-C(150)-C(155) 120 H(497)-C(494) 1.09 C(373)-C(150)-C(155) 123 H(498)-C(493) 1.09 C(420)-C(156)-C(155) 123 C(499)-C(496) 1.38 C(368)-C(156)-C(155) 118 C(500)-C(499) 1.46 C(370)-C(156)-C(155) 1 C(500)-C(501) 1.47 C(150)-C(365)-C(155) 79 C(501)-C(502) 1.46 C(366)-C(365)-C(155) 120 C(502)-C(495) 1.38 C(370)-C(365)-C(155) 1 H(503)-C(499) 1.09 C(373)-C(365)-C(155) 122 H(504)-C(502) 1.09 C(156)-C(369)-C(155) 73 C(505)-C(500) 1.38 C(370)-C(369)-C(155) 1 C(506)-C(505) 1.46 C(420)-C(369)-C(155) 122 C(506)-C(507) 1.47 C(159)-C(156)-C(155) 123 C(507)-C(508) 1.46 C(159)-C(369)-C(155) 122 C(508)-C(501) 1.38 C(368)-C(369)-C(155) 118 H(509)-C(508) 1.09 C(159)-C(420)-C(156) 112 H(510)-C(505) 1.09 C(154)-C(368)-C(156) 53 C(511)-C(506) 1.38 C(369)-C(368)-C(156) 1 C(512)-C(507) 1.38 C(417)-C(368)-C(156) 119 C(513)-C(512) 1.46 C(155)-C(370)-C(156) 103 C(513)-C(514) 1.47 C(162)-C(154)-C(156) 119 C(514)-C(511) 1.46 C(367)-C(154)-C(156) 118 H(515)-C(511) 1.09 C(369)-C(154)-C(156) 1 H(516)-C(512) 1.09 C(417)-C(154)-C(156) 120 C(517)-C(513) 1.38 C(365)-C(155)-C(156) 122 C(518)-C(517) 1.45 C(369)-C(155)-C(156) 1 C(518)-C(520) 1.47 C(160)-C(159)-C(156) 123 C(519)-C(514) 1.38 C(369)-C(159)-C(156) 1 C(520)-C(519) 1.45 C(419)-C(159)-C(156) 122 C(162)-C(368)-C(156)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(523)-C(520) 1.39 C(365)-C(370)-C(156) 123 C(524)-C(523) 1.45 C(369)-C(370)-C(156) 1 C(524)-C(525) 1.46 C(160)-C(420)-C(156) 124 C(525)-C(526) 1.45 C(369)-C(420)-C(156) 1 C(526)-C(518) 1.39 C(419)-C(420)-C(156) 123 H(527)-C(526) 1.09 C(150)-C(155)-H(157) 120 H(528)-C(523) 1.09 C(156)-C(155)-H(157) 117 C(529)-C(524) 1.39 C(365)-C(155)-H(157) 120 C(530)-C(525) 1.39 C(369)-C(155)-H(157) 117 C(530)-C(602) 1.44 C(153)-C(367)-H(158) 112 H(531)-C(530) 1.09 C(368)-C(367)-H(158) 117 H(532)-C(529) 1.09 C(420)-C(156)-C(159) 1 C(533)-C(488) 1.46 C(368)-C(156)-C(159) 120 C(534)-C(533) 1.38 C(370)-C(156)-C(159) 123 C(534)-C(535) 1.47 C(424)-C(160)-C(159) 123 C(535)-C(542) 1.46 C(161)-C(160)-C(159) 118 C(536)-C(535) 1.38 C(418)-C(160)-C(159) 118 H(537)-C(533) 1.09 C(420)-C(160)-C(159) 1 H(538)-C(536) 1.09 C(156)-C(369)-C(159) 70 C(539)-C(534) 1.46 C(370)-C(369)-C(159) 122 C(540)-C(539) 1.38 C(420)-C(369)-C(159) 1 C(540)-C(541) 1.47 C(160)-C(419)-C(159) 63 C(541)-C(471) 1.46 C(420)-C(419)-C(159) 1 C(542)-C(541) 1.38 C(424)-C(419)-C(159) 122 H(543)-C(539) 1.09 C(165)-C(160)-C(159) 123 H(544)-C(542) 1.09 C(368)-C(369)-C(159) 120 C(545)-C(550) 1.39 C(161)-C(419)-C(159) 118 C(546)-C(545) 1.46 C(165)-C(419)-C(159) 122 C(547)-C(546) 1.39 C(418)-C(419)-C(159) 118 C(548)-C(547) 1.44 C(165)-C(424)-C(160) 116 C(549)-C(548) 1.46 C(166)-C(161)-C(160) 119 C(550)-C(549) C(162)-C(161)-C(160) C(417)-C(161)-C(160)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
H(552)-C(550) 1.09 C(419)-C(161)-C(160) 0 C(553)-C(545) 1.45 C(423)-C(161)-C(160) 120 C(554)-C(546) 1.45 C(161)-C(418)-C(160) 17 C(555)-C(554) 1.38 C(419)-C(418)-C(160) 0 C(555)-C(556) 1.47 C(423)-C(418)-C(160) 119 C(555)-C(562) 1.45 C(159)-C(420)-C(160) 115 C(556)-C(553) 1.38 C(369)-C(159)-C(160) 122 H(557)-C(554) 1.09 C(419)-C(159)-C(160) 1 H(558)-C(553) 1.09 C(350)-C(165)-C(160) 122 C(559)-C(556) 1.45 C(419)-C(165)-C(160) 1 C(560)-C(559) 1.38 C(162)-C(418)-C(160) 117 C(560)-C(561) 1.47 C(166)-C(418)-C(160) 119 C(561)-C(568) 1.46 C(417)-C(418)-C(160) 118 C(562)-C(561) 1.38 C(369)-C(420)-C(160) 123 H(563)-C(559) 1.09 C(419)-C(420)-C(160) 1 H(564)-C(562) 1.09 C(350)-C(424)-C(160) 123 C(565)-C(560) 1.46 C(419)-C(424)-C(160) 1 C(566)-C(565) 1.38 C(418)-C(166)-C(161) 1 C(567)-C(566) 1.47 C(368)-C(162)-C(161) 123 C(568)-C(567) 1.38 C(418)-C(162)-C(161) 1 H(569)-C(568) 1.09 C(162)-C(417)-C(161) 57 H(570)-C(565) 1.09 C(418)-C(417)-C(161) 1 C(571)-C(566) 1.46 C(160)-C(419)-C(161) 166 C(572)-C(567) 1.46 C(420)-C(419)-C(161) 118 C(573)-C(572) 1.38 C(424)-C(419)-C(161) 119 C(573)-C(574) 1.47 C(166)-C(423)-C(161) 71 C(574)-C(571) 1.38 C(418)-C(160)-C(161) 180 H(575)-C(571) 1.09 C(420)-C(160)-C(161) 117 H(576)-C(572) 1.09 C(424)-C(160)-C(161) 119 C(577)-C(573) 1.46 C(351)-C(166)-C(161) 123 C(578)-C(577) 1.38 C(368)-C(417)-C(161) 122 C(578)-C(580) C(165)-C(419)-C(161) C(418)-C(419)-C(161)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(579)-C(574) 1.46 C(351)-C(423)-C(161) 122 C(580)-C(579) 1.38 C(418)-C(423)-C(161) 1 H(581)-C(579) 1.09 C(154)-C(368)-C(162) 100 H(582)-C(577) 1.09 C(369)-C(368)-C(162) 119 C(583)-C(580) 1.46 C(417)-C(368)-C(162) 1 C(584)-C(583) 1.38 C(161)-C(418)-C(162) 125 C(584)-C(585) 1.47 C(419)-C(418)-C(162) 117 C(585)-C(592) 1.46 C(423)-C(418)-C(162) 123 C(586)-C(585) 1.38 C(367)-C(154)-C(162) 122 H(587)-C(586) 1.09 C(369)-C(154)-C(162) 119 H(588)-C(583) 1.09 C(417)-C(154)-C(162) 1 C(589)-C(584) 1.46 C(166)-C(161)-C(162) 123 C(590)-C(589) 1.38 C(417)-C(161)-C(162) 1 C(590)-C(591) 1.47 C(419)-C(161)-C(162) 118 C(591)-C(361) 1.46 C(423)-C(161)-C(162) 122 C(592)-C(591) 1.38 C(367)-C(368)-C(162) 123 H(593)-C(592) 1.09 C(166)-C(418)-C(162) 124 H(594)-C(589) 1.09 C(417)-C(418)-C(162) 1 C(595)-C(548) 1.4 C(162)-C(417)-H(163) 140 C(596)-C(595) 1.43 C(418)-C(417)-H(163) 117 C(596)-C(597) 1.45 C(156)-C(159)-H(164) 120 C(597)-C(604) 1.42 C(160)-C(159)-H(164) 117 C(597)-C(598) 1.43 C(369)-C(159)-H(164) 121 C(598)-C(549) 1.4 C(419)-C(159)-H(164) 118 H(599)-C(595) 1.09 C(424)-C(160)-C(165) 1 H(600)-C(598) 1.09 C(161)-C(160)-C(165) 120 C(601)-C(596) 1.42 C(418)-C(160)-C(165) 120 C(602)-C(601) 1.41 C(420)-C(160)-C(165) 123 C(602)-C(603) 1.46 C(349)-C(350)-C(165) 122 C(603)-C(529) 1.44 C(351)-C(350)-C(165) 118 C(604)-C(603) 1.41 C(424)-C(350)-C(165) 1 C(160)-C(419)-C(165)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(424)-C(419)-C(165) 1 C(418)-C(419)-C(165) 120 C(161)-C(418)-C(166) 109 C(419)-C(418)-C(166) 119 C(423)-C(418)-C(166) 1 C(417)-C(161)-C(166) 122 C(419)-C(161)-C(166) 119 C(423)-C(161)-C(166) 1 C(423)-C(351)-C(166) 1 C(417)-C(418)-C(166) 123 C(166)-C(423)-H(167) 167 C(160)-C(165)-H(168) 120 C(350)-C(165)-H(168) 118 C(419)-C(165)-H(168) 121 C(406)-C(170)-C(169) 180 C(171)-C(170)-C(169) 120 C(175)-C(170)-C(169) 123 C(404)-C(170)-C(169) 120 C(412)-C(170)-C(169) 123 C(124)-C(398)-C(169) 90 C(400)-C(398)-C(169) 118 C(406)-C(398)-C(169) 1 C(170)-C(405)-C(169) 80 C(406)-C(405)-C(169) 180 C(412)-C(405)-C(169) 123 C(397)-C(124)-C(169) 123 C(400)-C(124)-C(169) 118 C(406)-C(124)-C(169) 1 C(397)-C(398)-C(169) 123 C(171)-C(405)-C(169) 120 C(175)-C(405)-C(169) 122 C(404)-C(405)-C(169)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(172)-C(171)-C(170) 120 C(178)-C(171)-C(170) 118 C(403)-C(171)-C(170) 120 C(405)-C(171)-C(170) 1 C(409)-C(171)-C(170) 118 C(176)-C(175)-C(170) 122 C(405)-C(175)-C(170) 1 C(411)-C(175)-C(170) 121 C(171)-C(404)-C(170) 79 C(405)-C(404)-C(170) 1 C(409)-C(404)-C(170) 118 C(175)-C(412)-C(170) 90 C(398)-C(169)-C(170) 123 C(405)-C(169)-C(170) 1 C(172)-C(404)-C(170) 119 C(178)-C(404)-C(170) 117 C(403)-C(404)-C(170) 119 C(398)-C(406)-C(170) 123 C(405)-C(406)-C(170) 1 C(176)-C(412)-C(170) 122 C(405)-C(412)-C(170) 1 C(411)-C(412)-C(170) 122 C(404)-C(172)-C(171) 2 C(400)-C(172)-C(171) 123 C(410)-C(178)-C(171) 122 C(404)-C(178)-C(171) 2 C(172)-C(403)-C(171) 84 C(404)-C(403)-C(171) 2 C(170)-C(405)-C(171) 101 C(406)-C(405)-C(171) 119 C(412)-C(405)-C(171) 118 C(178)-C(409)-C(171) C(410)-C(409)-C(171)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(175)-C(170)-C(171) 118 C(404)-C(170)-C(171) 2 C(406)-C(170)-C(171) 119 C(412)-C(170)-C(171) 117 C(177)-C(178)-C(171) 122 C(409)-C(178)-C(171) 93 C(400)-C(403)-C(171) 122 C(175)-C(405)-C(171) 118 C(404)-C(405)-C(171) 2 C(177)-C(409)-C(171) 121 C(404)-C(409)-C(171) 2 C(171)-C(404)-C(172) 92 C(405)-C(404)-C(172) 119 C(409)-C(404)-C(172) 123 C(125)-C(400)-C(172) 104 C(403)-C(400)-C(172) 1 C(398)-C(125)-C(172) 118 C(399)-C(125)-C(172) 123 C(403)-C(125)-C(172) 1 C(178)-C(171)-C(172) 123 C(403)-C(171)-C(172) 1 C(405)-C(171)-C(172) 120 C(409)-C(171)-C(172) 123 C(398)-C(400)-C(172) 118 C(399)-C(400)-C(172) 123 C(178)-C(404)-C(172) 123 C(403)-C(404)-C(172) 1 C(170)-C(169)-H(173) 120 C(398)-C(169)-H(173) 117 C(405)-C(169)-H(173) 120 C(172)-C(403)-H(174) 99 C(404)-C(403)-H(174) C(412)-C(176)-C(175)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(177)-C(176)-C(175) 121 C(410)-C(176)-C(175) 121 C(170)-C(405)-C(175) 87 C(406)-C(405)-C(175) 122 C(412)-C(405)-C(175) 2 C(176)-C(411)-C(175) 82 C(412)-C(411)-C(175) 2 C(404)-C(170)-C(175) 118 C(406)-C(170)-C(175) 123 C(412)-C(170)-C(175) 2 C(411)-C(176)-C(175) 95 C(404)-C(405)-C(175) 118 C(177)-C(411)-C(175) 121 C(410)-C(411)-C(175) 121 C(175)-C(412)-C(176) 96 C(178)-C(177)-C(176) 121 C(409)-C(177)-C(176) 121 C(411)-C(177)-C(176) 2 C(177)-C(410)-C(176) 80 C(411)-C(410)-C(176) 2 C(405)-C(175)-C(176) 121 C(411)-C(175)-C(176) 3 C(410)-C(177)-C(176) 97 C(178)-C(410)-C(176) 120 C(409)-C(410)-C(176) 120 C(412)-C(411)-C(176) 84 C(405)-C(412)-C(176) 122 C(411)-C(412)-C(176) 3 C(410)-C(178)-C(177) 3 C(404)-C(178)-C(177) 122 C(178)-C(409)-C(177) 84 C(410)-C(409)-C(177)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(412)-C(411)-C(177) 121 C(410)-C(176)-C(177) 3 C(412)-C(176)-C(177) 120 C(409)-C(178)-C(177) 94 C(404)-C(409)-C(177) 121 C(411)-C(410)-C(177) 83 C(410)-C(411)-C(177) 3 C(177)-C(410)-C(178) 90 C(411)-C(410)-C(178) 120 C(171)-C(404)-C(178) 94 C(405)-C(404)-C(178) 117 C(409)-C(404)-C(178) 2 C(403)-C(171)-C(178) 123 C(405)-C(171)-C(178) 118 C(409)-C(171)-C(178) 2 C(409)-C(177)-C(178) 3 C(411)-C(177)-C(178) 121 C(403)-C(404)-C(178) 123 C(410)-C(409)-C(178) 87 C(409)-C(410)-C(178) 3 C(176)-C(175)-H(179) 120 C(405)-C(175)-H(179) 118 C(411)-C(175)-H(179) 121 C(187)-C(188)-C(183) 123 C(188)-C(183)-C(184) 118 C(191)-C(183)-C(184) 120 C(183)-C(184)-C(185) 118 C(192)-C(184)-C(185) 123 C(187)-C(186)-C(185) 119 C(184)-C(185)-C(186) 123 C(234)-C(187)-C(186) 118 C(188)-C(187)-C(186)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(234)-C(187)-C(188) 123 C(184)-C(185)-H(189) 117 C(187)-C(188)-H(190) 120 C(188)-C(183)-C(191) 123 C(183)-C(184)-C(192) 119 C(194)-C(193)-C(192) 118 C(184)-C(192)-C(193) 123 C(191)-C(194)-C(193) 118 C(197)-C(194)-C(193) 119 C(183)-C(191)-C(194) 123 C(184)-C(192)-H(195) 120 C(183)-C(191)-H(196) 120 C(191)-C(194)-C(197) 123 C(199)-C(198)-C(197) 118 C(194)-C(197)-C(198) 123 C(200)-C(199)-C(198) 118 C(206)-C(199)-C(198) 119 C(193)-C(200)-C(199) 123 C(192)-C(193)-C(200) 123 C(194)-C(193)-C(200) 119 C(194)-C(197)-H(201) 120 C(193)-C(200)-H(202) 120 C(197)-C(198)-C(203) 123 C(199)-C(198)-C(203) 119 C(205)-C(204)-C(203) 118 C(198)-C(203)-C(204) 123 C(206)-C(205)-C(204) 118 C(210)-C(205)-C(204) 119 C(199)-C(206)-C(205) 123 C(200)-C(199)-C(206) 123 C(199)-C(206)-H(207) 120 C(198)-C(203)-H(208) C(203)-C(204)-C(209)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(205)-C(204)-C(209) 119 C(206)-C(205)-C(210) 123 C(212)-C(211)-C(210) 118 C(205)-C(210)-C(211) 123 C(209)-C(212)-C(211) 118 C(217)-C(212)-C(211) 119 C(204)-C(209)-C(212) 123 C(204)-C(209)-H(213) 120 C(205)-C(210)-H(214) 120 C(210)-C(211)-C(215) 123 C(212)-C(211)-C(215) 119 C(218)-C(216)-C(215) 118 C(211)-C(215)-C(216) 123 C(217)-C(218)-C(216) 118 C(221)-C(218)-C(216) 119 C(209)-C(212)-C(217) 123 C(212)-C(217)-C(218) 123 C(212)-C(217)-H(219) 120 C(211)-C(215)-H(220) 120 C(217)-C(218)-C(221) 123 C(223)-C(222)-C(221) 118 C(218)-C(221)-C(222) 123 C(224)-C(223)-C(222) 118 C(228)-C(223)-C(222) 119 C(216)-C(224)-C(223) 123 C(300)-C(228)-C(223) 122 C(215)-C(216)-C(224) 123 C(218)-C(216)-C(224) 119 C(216)-C(224)-H(225) 120 C(218)-C(221)-H(226) 120 C(221)-C(222)-C(227) 123 C(223)-C(222)-C(227) C(224)-C(223)-C(228)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(299)-C(300)-C(228) 123 C(301)-C(300)-C(228) 118 C(223)-C(228)-H(229) 120 C(300)-C(228)-H(229) 118 C(222)-C(227)-H(230) 120 C(185)-C(186)-C(231) 123 C(187)-C(186)-C(231) 118 C(233)-C(232)-C(231) 119 C(186)-C(231)-C(232) 123 C(240)-C(233)-C(232) 118 C(234)-C(233)-C(232) 120 C(239)-C(240)-C(233) 123 C(240)-C(233)-C(234) 123 C(186)-C(231)-H(235) 117 C(233)-C(234)-H(236) 120 C(231)-C(232)-C(237) 123 C(233)-C(232)-C(237) 118 C(232)-C(237)-C(238) 123 C(237)-C(238)-C(239) 119 C(238)-C(239)-C(240) 120 C(232)-C(237)-H(241) 117 C(239)-C(240)-H(242) 120 C(247)-C(248)-C(243) 122 C(248)-C(243)-C(244) 119 C(251)-C(243)-C(244) 118 C(243)-C(244)-C(245) 119 C(252)-C(244)-C(245) 123 C(244)-C(245)-C(246) 122 C(245)-C(246)-C(247) 118 C(293)-C(246)-C(247) 119 C(246)-C(247)-C(248) 118 C(296)-C(247)-C(248)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(247)-C(248)-H(250) 118 C(248)-C(243)-C(251) 123 C(243)-C(244)-C(252) 118 C(254)-C(253)-C(252) 119 C(260)-C(253)-C(252) 123 C(244)-C(252)-C(253) 123 C(251)-C(254)-C(253) 119 C(259)-C(260)-C(253) 123 C(257)-C(254)-C(253) 118 C(243)-C(251)-C(254) 123 C(260)-C(253)-C(254) 118 C(244)-C(252)-H(255) 118 C(243)-C(251)-H(256) 117 C(251)-C(254)-C(257) 123 C(259)-C(258)-C(257) 119 C(254)-C(257)-C(258) 123 C(266)-C(259)-C(258) 118 C(260)-C(259)-C(258) 119 C(265)-C(266)-C(259) 123 C(266)-C(259)-C(260) 123 C(254)-C(257)-H(261) 117 C(259)-C(260)-H(262) 120 C(257)-C(258)-C(263) 123 C(259)-C(258)-C(263) 118 C(258)-C(263)-C(264) 123 C(263)-C(264)-C(265) 119 C(269)-C(264)-C(265) 118 C(264)-C(265)-C(266) 119 C(270)-C(265)-C(266) 123 C(265)-C(266)-H(267) 120 C(258)-C(263)-H(268) 117 C(263)-C(264)-C(269)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(272)-C(271)-C(270) 119 C(265)-C(270)-C(271) 123 C(269)-C(272)-C(271) 119 C(277)-C(272)-C(271) 118 C(264)-C(269)-C(272) 123 C(264)-C(269)-H(273) 117 C(265)-C(270)-H(274) 117 C(270)-C(271)-C(275) 123 C(272)-C(271)-C(275) 118 C(278)-C(276)-C(275) 119 C(284)-C(276)-C(275) 123 C(271)-C(275)-C(276) 123 C(277)-C(278)-C(276) 119 C(283)-C(284)-C(276) 123 C(281)-C(278)-C(276) 118 C(269)-C(272)-C(277) 123 C(272)-C(277)-C(278) 123 C(284)-C(276)-C(278) 118 C(272)-C(277)-H(279) 117 C(271)-C(275)-H(280) 117 C(277)-C(278)-C(281) 123 C(283)-C(282)-C(281) 120 C(278)-C(281)-C(282) 123 C(290)-C(283)-C(282) 118 C(284)-C(283)-C(282) 119 C(289)-C(290)-C(283) 123 C(290)-C(283)-C(284) 123 C(283)-C(284)-H(285) 120 C(278)-C(281)-H(286) 117 C(281)-C(282)-C(287) 123 C(283)-C(282)-C(287) 118 C(289)-C(288)-C(287) C(282)-C(287)-C(288)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(57)-C(289)-C(288) 118 C(290)-C(289)-C(288) 119 C(52)-C(57)-C(289) 123 C(57)-C(289)-C(290) 123 C(289)-C(290)-H(291) 120 C(282)-C(287)-H(292) 117 C(245)-C(246)-C(293) 123 C(295)-C(294)-C(293) 119 C(246)-C(293)-C(294) 122 C(296)-C(295)-C(294) 119 C(302)-C(295)-C(294) 119 C(247)-C(296)-C(295) 122 C(301)-C(302)-C(295) 122 C(246)-C(247)-C(296) 119 C(302)-C(295)-C(296) 123 C(246)-C(293)-H(297) 119 C(247)-C(296)-H(298) 119 C(293)-C(294)-C(299) 123 C(295)-C(294)-C(299) 119 C(301)-C(300)-C(299) 119 C(294)-C(299)-C(300) 122 C(227)-C(301)-C(300) 118 C(302)-C(301)-C(300) 119 C(222)-C(227)-C(301) 122 C(227)-C(301)-C(302) 123 C(294)-C(299)-H(303) 118 C(301)-C(302)-H(304) 119 C(309)-C(310)-C(305) 123 C(310)-C(305)-C(306) 120 C(313)-C(305)-C(306) 118 C(305)-C(306)-C(307) 119 C(314)-C(306)-C(307) C(306)-C(307)-C(308)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(307)-C(308)-C(309) 118 C(355)-C(308)-C(309) 119 C(308)-C(309)-C(310) 118 C(358)-C(309)-C(310) 123 C(306)-C(307)-H(311) 120 C(309)-C(310)-H(312) 117 C(310)-C(305)-C(313) 123 C(305)-C(306)-C(314) 118 C(316)-C(315)-C(314) 119 C(322)-C(315)-C(314) 123 C(306)-C(314)-C(315) 123 C(313)-C(316)-C(315) 120 C(321)-C(322)-C(315) 123 C(319)-C(316)-C(315) 118 C(305)-C(313)-C(316) 123 C(322)-C(315)-C(316) 118 C(306)-C(314)-H(317) 117 C(305)-C(313)-H(318) 117 C(313)-C(316)-C(319) 123 C(321)-C(320)-C(319) 120 C(316)-C(319)-C(320) 123 C(328)-C(321)-C(320) 118 C(322)-C(321)-C(320) 119 C(327)-C(328)-C(321) 123 C(328)-C(321)-C(322) 123 C(316)-C(319)-H(323) 117 C(321)-C(322)-H(324) 120 C(319)-C(320)-C(325) 123 C(321)-C(320)-C(325) 118 C(320)-C(325)-C(326) 123 C(325)-C(326)-C(327) 120 C(331)-C(326)-C(327)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(332)-C(327)-C(328) 123 C(327)-C(328)-H(329) 120 C(320)-C(325)-H(330) 117 C(325)-C(326)-C(331) 123 C(326)-C(327)-C(332) 118 C(334)-C(333)-C(332) 119 C(327)-C(332)-C(333) 123 C(331)-C(334)-C(333) 120 C(339)-C(334)-C(333) 118 C(326)-C(331)-C(334) 123 C(326)-C(331)-H(335) 117 C(327)-C(332)-H(336) 117 C(332)-C(333)-C(337) 123 C(334)-C(333)-C(337) 118 C(340)-C(338)-C(337) 119 C(346)-C(338)-C(337) 123 C(333)-C(337)-C(338) 123 C(339)-C(340)-C(338) 120 C(345)-C(346)-C(338) 123 C(343)-C(340)-C(338) 118 C(331)-C(334)-C(339) 123 C(334)-C(339)-C(340) 123 C(346)-C(338)-C(340) 118 C(334)-C(339)-H(341) 117 C(333)-C(337)-H(342) 117 C(339)-C(340)-C(343) 123 C(345)-C(344)-C(343) 119 C(340)-C(343)-C(344) 123 C(352)-C(345)-C(344) 118 C(346)-C(345)-C(344) 119 C(351)-C(352)-C(345) 123 C(352)-C(345)-C(346)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(340)-C(343)-H(348) 117 C(343)-C(344)-C(349) 123 C(345)-C(344)-C(349) 118 C(351)-C(350)-C(349) 119 C(424)-C(350)-C(349) 123 C(344)-C(349)-C(350) 123 C(166)-C(351)-C(350) 117 C(423)-C(351)-C(350) 118 C(165)-C(424)-C(350) 121 C(419)-C(165)-C(350) 121 C(352)-C(351)-C(350) 119 C(419)-C(424)-C(350) 123 C(418)-C(166)-C(351) 124 C(166)-C(423)-C(351) 51 C(424)-C(350)-C(351) 118 C(418)-C(423)-C(351) 123 C(166)-C(351)-C(352) 123 C(423)-C(351)-C(352) 123 C(351)-C(352)-H(353) 120 C(344)-C(349)-H(354) 117 C(307)-C(308)-C(355) 123 C(357)-C(356)-C(355) 118 C(308)-C(355)-C(356) 123 C(358)-C(357)-C(356) 118 C(362)-C(357)-C(356) 120 C(309)-C(358)-C(357) 123 C(590)-C(362)-C(357) 123 C(308)-C(309)-C(358) 120 C(308)-C(355)-H(359) 120 C(309)-C(358)-H(360) 120 C(355)-C(356)-C(361) 123 C(357)-C(356)-C(361) C(358)-C(357)-C(362)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(589)-C(590)-C(362) 123 C(591)-C(590)-C(362) 118 C(356)-C(361)-H(363) 120 C(357)-C(362)-H(364) 120 C(590)-C(362)-H(364) 117 C(370)-C(150)-C(365) 99 C(366)-C(150)-C(365) 70 C(373)-C(150)-C(365) 97 C(149)-C(366)-C(365) 73 C(367)-C(366)-C(365) 119 C(374)-C(366)-C(365) 118 C(155)-C(370)-C(365) 102 C(147)-C(373)-C(365) 97 C(376)-C(373)-C(365) 123 C(376)-C(147)-C(365) 122 C(367)-C(149)-C(365) 120 C(374)-C(149)-C(365) 118 C(369)-C(155)-C(365) 122 C(369)-C(370)-C(365) 123 C(153)-C(149)-C(366) 86 C(150)-C(149)-C(366) 107 C(365)-C(149)-C(366) 106 C(367)-C(149)-C(366) 85 C(374)-C(149)-C(366) 77 C(153)-C(367)-C(366) 85 C(368)-C(367)-C(366) 123 C(148)-C(374)-C(366) 80 C(375)-C(374)-C(366) 123 C(375)-C(148)-C(366) 123 C(370)-C(150)-C(366) 119 C(373)-C(150)-C(366) 117 C(368)-C(153)-C(366) C(370)-C(365)-C(366)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(373)-C(365)-C(366) 118 C(366)-C(153)-C(367) 94 C(154)-C(153)-C(367) 107 C(368)-C(153)-C(367) 107 C(154)-C(368)-C(367) 113 C(369)-C(368)-C(367) 118 C(417)-C(368)-C(367) 123 C(374)-C(149)-C(367) 122 C(369)-C(154)-C(367) 118 C(417)-C(154)-C(367) 122 C(374)-C(366)-C(367) 123 C(162)-C(154)-C(368) 79 C(156)-C(154)-C(368) 127 C(367)-C(154)-C(368) 67 C(369)-C(154)-C(368) 126 C(417)-C(154)-C(368) 78 C(156)-C(369)-C(368) 130 C(370)-C(369)-C(368) 118 C(420)-C(369)-C(368) 119 C(162)-C(417)-C(368) 78 C(418)-C(417)-C(368) 123 C(370)-C(156)-C(368) 117 C(420)-C(156)-C(368) 119 C(418)-C(162)-C(368) 124 C(420)-C(156)-C(369) 109 C(368)-C(156)-C(369) 50 C(370)-C(156)-C(369) 106 C(155)-C(370)-C(369) 104 C(159)-C(420)-C(369) 112 C(417)-C(154)-C(369) 120 C(419)-C(159)-C(369) 122 C(417)-C(368)-C(369)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(150)-C(155)-C(370) 78 C(156)-C(155)-C(370) 76 C(365)-C(155)-C(370) 77 C(369)-C(155)-C(370) 75 C(373)-C(150)-C(370) 123 C(420)-C(156)-C(370) 124 C(373)-C(365)-C(370) 123 C(420)-C(369)-C(370) 123 C(153)-C(367)-H(371) 114 C(368)-C(367)-H(371) 117 C(150)-C(155)-H(372) 120 C(156)-C(155)-H(372) 117 C(365)-C(155)-H(372) 121 C(369)-C(155)-H(372) 117 C(142)-C(147)-C(373) 84 C(150)-C(147)-C(373) 83 C(365)-C(147)-C(373) 82 C(376)-C(147)-C(373) 83 C(142)-C(376)-C(373) 85 C(379)-C(376)-C(373) 123 C(375)-C(142)-C(373) 119 C(379)-C(142)-C(373) 123 C(375)-C(376)-C(373) 119 C(375)-C(148)-C(374) 90 C(149)-C(148)-C(374) 100 C(366)-C(148)-C(374) 99 C(143)-C(375)-C(374) 91 C(376)-C(375)-C(374) 119 C(382)-C(375)-C(374) 123 C(376)-C(143)-C(374) 120 C(382)-C(143)-C(374) 122 C(148)-C(143)-C(375)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(374)-C(143)-C(375) 87 C(376)-C(143)-C(375) 97 C(382)-C(143)-C(375) 81 C(142)-C(376)-C(375) 100 C(379)-C(376)-C(375) 118 C(144)-C(382)-C(375) 84 C(379)-C(142)-C(375) 117 C(381)-C(144)-C(375) 123 C(381)-C(382)-C(375) 123 C(373)-C(142)-C(376) 94 C(143)-C(142)-C(376) 81 C(375)-C(142)-C(376) 79 C(379)-C(142)-C(376) 92 C(141)-C(379)-C(376) 94 C(380)-C(379)-C(376) 123 C(380)-C(141)-C(376) 122 C(382)-C(143)-C(376) 118 C(382)-C(375)-C(376) 118 C(148)-C(374)-H(377) 101 C(375)-C(374)-H(377) 120 C(142)-C(147)-H(378) 120 C(150)-C(147)-H(378) 117 C(365)-C(147)-H(378) 117 C(376)-C(147)-H(378) 120 C(136)-C(141)-C(379) 87 C(142)-C(141)-C(379) 86 C(376)-C(141)-C(379) 85 C(380)-C(141)-C(379) 85 C(136)-C(380)-C(379) 87 C(381)-C(380)-C(379) 119 C(385)-C(380)-C(379) 123 C(381)-C(136)-C(379)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(379)-C(136)-C(380) 92 C(137)-C(136)-C(380) 86 C(381)-C(136)-C(380) 84 C(385)-C(136)-C(380) 90 C(137)-C(381)-C(380) 86 C(382)-C(381)-C(380) 119 C(388)-C(381)-C(380) 118 C(135)-C(385)-C(380) 91 C(386)-C(385)-C(380) 123 C(386)-C(135)-C(380) 123 C(382)-C(137)-C(380) 120 C(388)-C(137)-C(380) 118 C(382)-C(137)-C(381) 89 C(138)-C(137)-C(381) 85 C(380)-C(137)-C(381) 92 C(388)-C(137)-C(381) 84 C(144)-C(382)-C(381) 91 C(138)-C(388)-C(381) 86 C(385)-C(136)-C(381) 118 C(387)-C(138)-C(381) 123 C(385)-C(380)-C(381) 118 C(387)-C(388)-C(381) 123 C(137)-C(144)-C(382) 89 C(375)-C(144)-C(382) 95 C(381)-C(144)-C(382) 87 C(388)-C(137)-C(382) 122 C(388)-C(381)-C(382) 123 C(136)-C(141)-H(383) 120 C(142)-C(141)-H(383) 117 C(376)-C(141)-H(383) 117 C(380)-C(141)-H(383) 120 C(144)-C(382)-H(384)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(136)-C(135)-C(385) 89 C(380)-C(135)-C(385) 88 C(386)-C(135)-C(385) 87 C(132)-C(386)-C(385) 88 C(387)-C(386)-C(385) 119 C(391)-C(386)-C(385) 123 C(387)-C(132)-C(385) 119 C(391)-C(132)-C(385) 123 C(385)-C(132)-C(386) 90 C(387)-C(132)-C(386) 88 C(391)-C(132)-C(386) 88 C(131)-C(387)-C(386) 90 C(388)-C(387)-C(386) 119 C(392)-C(387)-C(386) 118 C(129)-C(391)-C(386) 88 C(394)-C(391)-C(386) 123 C(394)-C(129)-C(386) 123 C(388)-C(131)-C(386) 120 C(392)-C(131)-C(386) 118 C(388)-C(131)-C(387) 92 C(132)-C(131)-C(387) 90 C(386)-C(131)-C(387) 89 C(392)-C(131)-C(387) 85 C(138)-C(388)-C(387) 93 C(130)-C(392)-C(387) 86 C(393)-C(392)-C(387) 123 C(393)-C(130)-C(387) 123 C(391)-C(132)-C(387) 118 C(391)-C(386)-C(387) 118 C(131)-C(138)-C(388) 87 C(381)-C(138)-C(388) 93 C(387)-C(138)-C(388)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(392)-C(387)-C(388) 123 C(138)-C(388)-H(389) 92 C(132)-C(135)-H(390) 120 C(136)-C(135)-H(390) 117 C(380)-C(135)-H(390) 117 C(386)-C(135)-H(390) 120 C(394)-C(129)-C(391) 90 C(132)-C(129)-C(391) 92 C(386)-C(129)-C(391) 91 C(121)-C(394)-C(391) 91 C(399)-C(394)-C(391) 123 C(393)-C(121)-C(391) 120 C(399)-C(121)-C(391) 123 C(393)-C(394)-C(391) 120 C(122)-C(130)-C(392) 84 C(131)-C(130)-C(392) 94 C(387)-C(130)-C(392) 92 C(393)-C(130)-C(392) 83 C(122)-C(393)-C(392) 82 C(394)-C(393)-C(392) 120 C(397)-C(393)-C(392) 123 C(394)-C(122)-C(392) 120 C(397)-C(122)-C(392) 123 C(392)-C(122)-C(393) 97 C(123)-C(122)-C(393) 87 C(394)-C(122)-C(393) 84 C(397)-C(122)-C(393) 86 C(121)-C(394)-C(393) 81 C(399)-C(394)-C(393) 118 C(123)-C(397)-C(393) 86 C(398)-C(397)-C(393) 123 C(399)-C(121)-C(393)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(129)-C(121)-C(394) 89 C(122)-C(121)-C(394) 99 C(126)-C(121)-C(394) 82 C(391)-C(121)-C(394) 88 C(393)-C(121)-C(394) 98 C(399)-C(121)-C(394) 82 C(126)-C(399)-C(394) 60 C(400)-C(399)-C(394) 123 C(397)-C(122)-C(394) 118 C(400)-C(126)-C(394) 123 C(397)-C(393)-C(394) 118 C(129)-C(391)-H(395) 93 C(394)-C(391)-H(395) 120 C(122)-C(130)-H(396) 120 C(131)-C(130)-H(396) 117 C(387)-C(130)-H(396) 117 C(393)-C(130)-H(396) 120 C(124)-C(123)-C(397) 74 C(393)-C(123)-C(397) 93 C(398)-C(123)-C(397) 74 C(124)-C(398)-C(397) 36 C(400)-C(398)-C(397) 120 C(406)-C(398)-C(397) 123 C(400)-C(124)-C(397) 120 C(406)-C(124)-C(397) 123 C(397)-C(124)-C(398) 144 C(125)-C(124)-C(398) 32 C(169)-C(124)-C(398) 90 C(400)-C(124)-C(398) 32 C(406)-C(124)-C(398) 89 C(125)-C(400)-C(398) 67 C(403)-C(400)-C(398)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(399)-C(125)-C(398) 120 C(403)-C(125)-C(398) 118 C(405)-C(169)-C(398) 122 C(399)-C(400)-C(398) 120 C(405)-C(406)-C(398) 123 C(400)-C(126)-C(399) 110 C(394)-C(126)-C(399) 120 C(125)-C(400)-C(399) 96 C(403)-C(400)-C(399) 123 C(403)-C(125)-C(399) 122 C(126)-C(125)-C(400) 83 C(172)-C(125)-C(400) 75 C(398)-C(125)-C(400) 112 C(399)-C(125)-C(400) 83 C(403)-C(125)-C(400) 74 C(172)-C(403)-C(400) 84 C(404)-C(403)-C(400) 123 C(406)-C(124)-C(400) 117 C(404)-C(172)-C(400) 123 C(406)-C(398)-C(400) 118 C(126)-C(399)-H(401) 153 C(400)-C(399)-H(401) 120 C(124)-C(123)-H(402) 120 C(393)-C(123)-H(402) 117 C(398)-C(123)-H(402) 120 C(404)-C(172)-C(403) 93 C(400)-C(172)-C(403) 95 C(171)-C(404)-C(403) 93 C(405)-C(404)-C(403) 120 C(409)-C(404)-C(403) 123 C(405)-C(171)-C(403) 120 C(409)-C(171)-C(403)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(178)-C(171)-C(404) 85 C(403)-C(171)-C(404) 85 C(405)-C(171)-C(404) 98 C(409)-C(171)-C(404) 83 C(170)-C(405)-C(404) 102 C(406)-C(405)-C(404) 120 C(412)-C(405)-C(404) 118 C(178)-C(409)-C(404) 86 C(410)-C(409)-C(404) 122 C(406)-C(170)-C(404) 119 C(412)-C(170)-C(404) 117 C(410)-C(178)-C(404) 122 C(406)-C(170)-C(405) 99 C(171)-C(170)-C(405) 78 C(175)-C(170)-C(405) 92 C(404)-C(170)-C(405) 77 C(412)-C(170)-C(405) 90 C(169)-C(406)-C(405) 115 C(175)-C(412)-C(405) 91 C(409)-C(171)-C(405) 118 C(411)-C(175)-C(405) 121 C(409)-C(404)-C(405) 118 C(411)-C(412)-C(405) 122 C(170)-C(169)-C(406) 66 C(398)-C(169)-C(406) 90 C(405)-C(169)-C(406) 65 C(412)-C(170)-C(406) 123 C(412)-C(405)-C(406) 123 C(170)-C(169)-H(407) 120 C(398)-C(169)-H(407) 117 C(405)-C(169)-H(407) 120 C(172)-C(403)-H(408)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(410)-C(178)-C(409) 91 C(404)-C(178)-C(409) 92 C(177)-C(410)-C(409) 93 C(411)-C(410)-C(409) 121 C(411)-C(177)-C(409) 121 C(178)-C(177)-C(410) 87 C(409)-C(177)-C(410) 84 C(411)-C(177)-C(410) 94 C(176)-C(411)-C(410) 98 C(412)-C(411)-C(410) 121 C(412)-C(176)-C(410) 120 C(412)-C(176)-C(411) 94 C(177)-C(176)-C(411) 82 C(410)-C(176)-C(411) 79 C(175)-C(412)-C(411) 99 C(176)-C(175)-C(412) 82 C(405)-C(175)-C(412) 87 C(411)-C(175)-C(412) 79 C(176)-C(175)-H(413) 120 C(405)-C(175)-H(413) 118 C(411)-C(175)-H(413) 120 C(368)-C(162)-C(417) 101 C(418)-C(162)-C(417) 122 C(161)-C(418)-C(417) 125 C(419)-C(418)-C(417) 118 C(423)-C(418)-C(417) 123 C(419)-C(161)-C(417) 118 C(423)-C(161)-C(417) 122 C(166)-C(161)-C(418) 70 C(162)-C(161)-C(418) 55 C(417)-C(161)-C(418) 54 C(419)-C(161)-C(418)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(160)-C(419)-C(418) 166 C(420)-C(419)-C(418) 118 C(424)-C(419)-C(418) 119 C(166)-C(423)-C(418) 72 C(420)-C(160)-C(418) 117 C(424)-C(160)-C(418) 119 C(424)-C(160)-C(419) 119 C(161)-C(160)-C(419) 14 C(418)-C(160)-C(419) 14 C(420)-C(160)-C(419) 115 C(159)-C(420)-C(419) 116 C(165)-C(424)-C(419) 117 C(423)-C(161)-C(419) 120 C(423)-C(418)-C(419) 119 C(156)-C(159)-C(420) 68 C(160)-C(159)-C(420) 64 C(369)-C(159)-C(420) 67 C(419)-C(159)-C(420) 64 C(424)-C(160)-C(420) 124 C(424)-C(419)-C(420) 123 C(162)-C(417)-H(421) 141 C(418)-C(417)-H(421) 117 C(156)-C(159)-H(422) 120 C(160)-C(159)-H(422) 117 C(369)-C(159)-H(422) 121 C(419)-C(159)-H(422) 117 C(418)-C(166)-C(423) 107 C(160)-C(165)-C(424) 63 C(350)-C(165)-C(424) 59 C(419)-C(165)-C(424) 63 C(166)-C(423)-H(425) 168 C(160)-C(165)-H(426) C(350)-C(165)-H(426)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(419)-C(165)-H(426) 121 C(431)-C(432)-C(427) 123 C(432)-C(427)-C(428) 118 C(435)-C(427)-C(428) 120 C(427)-C(428)-C(429) 118 C(436)-C(428)-C(429) 123 C(431)-C(430)-C(429) 120 C(428)-C(429)-C(430) 123 C(478)-C(431)-C(430) 118 C(432)-C(431)-C(430) 120 C(477)-C(478)-C(431) 123 C(478)-C(431)-C(432) 123 C(428)-C(429)-H(433) 117 C(431)-C(432)-H(434) 120 C(432)-C(427)-C(435) 123 C(427)-C(428)-C(436) 120 C(438)-C(437)-C(436) 118 C(428)-C(436)-C(437) 123 C(435)-C(438)-C(437) 118 C(441)-C(438)-C(437) 120 C(427)-C(435)-C(438) 123 C(428)-C(436)-H(439) 120 C(427)-C(435)-H(440) 120 C(435)-C(438)-C(441) 123 C(443)-C(442)-C(441) 118 C(438)-C(441)-C(442) 123 C(444)-C(443)-C(442) 118 C(450)-C(443)-C(442) 119 C(437)-C(444)-C(443) 123 C(436)-C(437)-C(444) 123 C(438)-C(437)-C(444) 120 C(438)-C(441)-H(445) C(437)-C(444)-H(446)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(441)-C(442)-C(447) 123 C(443)-C(442)-C(447) 120 C(449)-C(448)-C(447) 118 C(442)-C(447)-C(448) 123 C(450)-C(449)-C(448) 118 C(454)-C(449)-C(448) 119 C(443)-C(450)-C(449) 123 C(444)-C(443)-C(450) 123 C(443)-C(450)-H(451) 120 C(442)-C(447)-H(452) 120 C(447)-C(448)-C(453) 123 C(449)-C(448)-C(453) 119 C(450)-C(449)-C(454) 123 C(456)-C(455)-C(454) 118 C(449)-C(454)-C(455) 123 C(453)-C(456)-C(455) 118 C(461)-C(456)-C(455) 119 C(448)-C(453)-C(456) 123 C(448)-C(453)-H(457) 120 C(449)-C(454)-H(458) 120 C(454)-C(455)-C(459) 123 C(456)-C(455)-C(459) 120 C(462)-C(460)-C(459) 118 C(455)-C(459)-C(460) 123 C(461)-C(462)-C(460) 118 C(465)-C(462)-C(460) 119 C(453)-C(456)-C(461) 123 C(456)-C(461)-C(462) 123 C(456)-C(461)-H(463) 120 C(455)-C(459)-H(464) 120 C(461)-C(462)-C(465) 123 C(467)-C(466)-C(465)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(468)-C(467)-C(466) 118 C(472)-C(467)-C(466) 119 C(460)-C(468)-C(467) 123 C(540)-C(472)-C(467) 123 C(459)-C(460)-C(468) 123 C(462)-C(460)-C(468) 120 C(460)-C(468)-H(469) 120 C(462)-C(465)-H(470) 120 C(465)-C(466)-C(471) 123 C(467)-C(466)-C(471) 119 C(468)-C(467)-C(472) 123 C(539)-C(540)-C(472) 123 C(541)-C(540)-C(472) 118 C(467)-C(472)-H(473) 120 C(540)-C(472)-H(473) 117 C(466)-C(471)-H(474) 120 C(429)-C(430)-C(475) 123 C(431)-C(430)-C(475) 118 C(477)-C(476)-C(475) 120 C(481)-C(476)-C(475) 123 C(430)-C(475)-C(476) 123 C(482)-C(477)-C(476) 118 C(107)-C(481)-C(476) 123 C(478)-C(477)-C(476) 120 C(106)-C(482)-C(477) 123 C(481)-C(476)-C(477) 118 C(482)-C(477)-C(478) 123 C(430)-C(475)-H(479) 117 C(477)-C(478)-H(480) 120 C(108)-C(107)-C(481) 123 C(105)-C(106)-C(482) 123 C(107)-C(106)-C(482)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(106)-C(482)-H(484) 120 C(489)-C(490)-C(485) 123 C(490)-C(485)-C(486) 118 C(493)-C(485)-C(486) 120 C(485)-C(486)-C(487) 118 C(494)-C(486)-C(487) 123 C(489)-C(488)-C(487) 119 C(486)-C(487)-C(488) 123 C(536)-C(489)-C(488) 118 C(490)-C(489)-C(488) 120 C(535)-C(536)-C(489) 123 C(536)-C(489)-C(490) 123 C(486)-C(487)-H(491) 117 C(489)-C(490)-H(492) 120 C(490)-C(485)-C(493) 123 C(485)-C(486)-C(494) 119 C(496)-C(495)-C(494) 118 C(486)-C(494)-C(495) 123 C(493)-C(496)-C(495) 118 C(499)-C(496)-C(495) 119 C(485)-C(493)-C(496) 123 C(486)-C(494)-H(497) 120 C(485)-C(493)-H(498) 120 C(493)-C(496)-C(499) 123 C(501)-C(500)-C(499) 118 C(496)-C(499)-C(500) 123 C(502)-C(501)-C(500) 118 C(508)-C(501)-C(500) 119 C(495)-C(502)-C(501) 123 C(494)-C(495)-C(502) 123 C(496)-C(495)-C(502) 119 C(496)-C(499)-H(503) C(495)-C(502)-H(504)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(499)-C(500)-C(505) 123 C(501)-C(500)-C(505) 119 C(507)-C(506)-C(505) 118 C(500)-C(505)-C(506) 123 C(508)-C(507)-C(506) 118 C(512)-C(507)-C(506) 119 C(501)-C(508)-C(507) 123 C(502)-C(501)-C(508) 123 C(501)-C(508)-H(509) 120 C(500)-C(505)-H(510) 120 C(505)-C(506)-C(511) 123 C(507)-C(506)-C(511) 119 C(508)-C(507)-C(512) 123 C(514)-C(513)-C(512) 118 C(507)-C(512)-C(513) 123 C(511)-C(514)-C(513) 118 C(519)-C(514)-C(513) 119 C(506)-C(511)-C(514) 123 C(506)-C(511)-H(515) 120 C(507)-C(512)-H(516) 120 C(512)-C(513)-C(517) 123 C(514)-C(513)-C(517) 119 C(520)-C(518)-C(517) 118 C(513)-C(517)-C(518) 123 C(519)-C(520)-C(518) 118 C(523)-C(520)-C(518) 119 C(511)-C(514)-C(519) 123 C(514)-C(519)-C(520) 123 C(514)-C(519)-H(521) 120 C(513)-C(517)-H(522) 120 C(519)-C(520)-C(523) 123 C(525)-C(524)-C(523) C(520)-C(523)-C(524)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(526)-C(525)-C(524) 118 C(530)-C(525)-C(524) 119 C(518)-C(526)-C(525) 123 C(602)-C(530)-C(525) 122 C(517)-C(518)-C(526) 123 C(520)-C(518)-C(526) 119 C(518)-C(526)-H(527) 120 C(520)-C(523)-H(528) 120 C(523)-C(524)-C(529) 123 C(525)-C(524)-C(529) 119 C(526)-C(525)-C(530) 123 C(601)-C(602)-C(530) 123 C(603)-C(602)-C(530) 118 C(525)-C(530)-H(531) 120 C(602)-C(530)-H(531) 118 C(524)-C(529)-H(532) 120 C(487)-C(488)-C(533) 123 C(489)-C(488)-C(533) 118 C(535)-C(534)-C(533) 119 C(488)-C(533)-C(534) 123 C(542)-C(535)-C(534) 118 C(536)-C(535)-C(534) 120 C(541)-C(542)-C(535) 123 C(542)-C(535)-C(536) 123 C(488)-C(533)-H(537) 117 C(535)-C(536)-H(538) 120 C(533)-C(534)-C(539) 123 C(535)-C(534)-C(539) 118 C(541)-C(540)-C(539) 119 C(534)-C(539)-C(540) 123 C(471)-C(541)-C(540) 118 C(542)-C(541)-C(540)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(471)-C(541)-C(542) 123 C(534)-C(539)-H(543) 117 C(541)-C(542)-H(544) 120 C(549)-C(550)-C(545) 122 C(550)-C(545)-C(546) 119 C(553)-C(545)-C(546) 118 C(545)-C(546)-C(547) 119 C(554)-C(546)-C(547) 123 C(546)-C(547)-C(548) 122 C(547)-C(548)-C(549) 118 C(595)-C(548)-C(549) 119 C(548)-C(549)-C(550) 118 C(598)-C(549)-C(550) 123 C(546)-C(547)-H(551) 120 C(549)-C(550)-H(552) 118 C(550)-C(545)-C(553) 123 C(545)-C(546)-C(554) 118 C(556)-C(555)-C(554) 119 C(562)-C(555)-C(554) 123 C(546)-C(554)-C(555) 123 C(553)-C(556)-C(555) 119 C(561)-C(562)-C(555) 123 C(559)-C(556)-C(555) 118 C(545)-C(553)-C(556) 123 C(562)-C(555)-C(556) 118 C(546)-C(554)-H(557) 117 C(545)-C(553)-H(558) 117 C(553)-C(556)-C(559) 123 C(561)-C(560)-C(559) 119 C(556)-C(559)-C(560) 123 C(568)-C(561)-C(560) 118 C(562)-C(561)-C(560)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(568)-C(561)-C(562) 123 C(556)-C(559)-H(563) 117 C(561)-C(562)-H(564) 120 C(559)-C(560)-C(565) 123 C(561)-C(560)-C(565) 118 C(560)-C(565)-C(566) 123 C(565)-C(566)-C(567) 119 C(571)-C(566)-C(567) 118 C(566)-C(567)-C(568) 119 C(572)-C(567)-C(568) 123 C(567)-C(568)-H(569) 120 C(560)-C(565)-H(570) 117 C(565)-C(566)-C(571) 123 C(566)-C(567)-C(572) 118 C(574)-C(573)-C(572) 119 C(567)-C(572)-C(573) 123 C(571)-C(574)-C(573) 119 C(579)-C(574)-C(573) 118 C(566)-C(571)-C(574) 123 C(566)-C(571)-H(575) 117 C(567)-C(572)-H(576) 117 C(572)-C(573)-C(577) 123 C(574)-C(573)-C(577) 118 C(580)-C(578)-C(577) 119 C(586)-C(578)-C(577) 123 C(573)-C(577)-C(578) 123 C(579)-C(580)-C(578) 119 C(585)-C(586)-C(578) 123 C(583)-C(580)-C(578) 118 C(571)-C(574)-C(579) 123 C(574)-C(579)-C(580) 123 C(586)-C(578)-C(580) C(574)-C(579)-H(581)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(573)-C(577)-H(582) 117 C(579)-C(580)-C(583) 123 C(585)-C(584)-C(583) 120 C(580)-C(583)-C(584) 123 C(592)-C(585)-C(584) 118 C(586)-C(585)-C(584) 119 C(591)-C(592)-C(585) 123 C(592)-C(585)-C(586) 123 C(585)-C(586)-H(587) 120 C(580)-C(583)-H(588) 117 C(583)-C(584)-C(589) 123 C(585)-C(584)-C(589) 118 C(591)-C(590)-C(589) 120 C(584)-C(589)-C(590) 123 C(361)-C(591)-C(590) 118 C(592)-C(591)-C(590) 119 C(356)-C(361)-C(591) 123 C(361)-C(591)-C(592) 123 C(591)-C(592)-H(593) 120 C(584)-C(589)-H(594) 117 C(547)-C(548)-C(595) 123 C(597)-C(596)-C(595) 119 C(548)-C(595)-C(596) 122 C(604)-C(597)-C(596) 119 C(598)-C(597)-C(596) 119 C(603)-C(604)-C(597) 122 C(549)-C(598)-C(597) 122 C(548)-C(549)-C(598) 119 C(604)-C(597)-C(598) 123 C(548)-C(595)-H(599) 119 C(549)-C(598)-H(600) 119 C(595)-C(596)-C(601) C(597)-C(596)-C(601)
Bond lengths R,A Valent corners Grad Atom Charge (by Milliken)
C(603)-C(602)-C(601) 119 C(596)-C(601)-C(602) 122 C(529)-C(603)-C(602) 118 C(604)-C(603)-C(602) 119 C(524)-C(529)-C(603) 122 C(529)-C(603)-C(604) 123 C(596)-C(601)-H(605) 119 C(603)-C(604)-H(606) 119
TABLE 2.3 Total Energy (Е0), Electronic Energy (Еэл), Maximal Charge on a Hydrogene Atom (qmax
H + ), Universal Acidity (рКа) of Molecules Pentacontacene and Hectacontacene
S. No. Molecule –Е0 kDg/mol qmax H + рКа
1 Pentacontacene –2,629,630 + 0.06 33 2 Hectacontacene –5,228,911 + 0.06 33
KEYWORDS
REFERENCES
1. K. S. Novoselov, et al. Electric Field Effect in Atomically Thin Carbon Films, Science 306, 666 (2004);DOI:10.1126/science.1102896.
