1.00000000 1.00000000 1.00000000 < LEN 90.0000000 90.0000000 90.0000000 < ANG -0.1790503 2.83379923 -3.0568028 H 001 0.14870816 2.37284723 -2.2692005 O 002 0.54799158 1.03403123 -1.9286158 C 003 -0.7280021 0.18699523 -2.1136450 C 004 -0.6336372 -1.1665007 -1.3440544 C 005 -0.0117549 -0.9712567 0.07068225 C 006 -0.0078373 -2.2792447 0.96144240 C 007 -0.0557330 -1.7111287 2.41547735 C 008 -1.0035117 -0.4222247 2.33360601 C 009 -0.8004553 0.11799923 0.87302136 C 010 -0.0227344 1.45975123 0.61267050 C 011 1.03267127 1.08687923 -0.4483820 C 012 1.33024971 -0.4060767 -0.0144639 C 013 1.65325666 0.65088323 -2.9536449 C 014 -1.0235117 -3.3802447 0.68471728 C 015 0.82901484 1.92070323 1.85547740 C 016 -0.9982895 2.57102723 0.30319685 C 017 -1.5901790 0.67437123 -1.7943468 H 018 -0.8593760 -0.0889887 -3.1534110 H 019 -1.5771255 -1.5423087 -1.2376217 H 020 -0.0066957 -1.7918687 -1.8762181 H 021 0.88480157 -2.7901087 0.76003891 H 022 -0.4190945 -2.4231087 3.03606209 H 023 0.92770537 -1.4395487 2.64307967 H 024 -1.9595146 -0.7202287 2.54483406 H 025 -0.6419845 0.23397123 3.08518489 H 026 -1.7289784 0.30737123 0.46530210 H 027 1.83908462 1.76069123 -0.4025340 H 028 1.85426118 -0.8817087 -0.8118907 H 029 1.86469826 -0.4266287 0.84191025 H 030 1.83293736 -0.4413087 -2.7931771 H 031 1.31912375 0.80649123 -3.9393758 H 032 2.51614070 1.20285123 -2.7768028 H 033 -1.2183182 -3.8617487 1.64424935 H 034 -1.8979185 -3.0396687 0.26881089 H 035 -0.6077286 -4.1406687 0.02319687 H 036 0.19104539 2.24513123 2.74132527 H 037 1.39580527 1.14413123 2.25009725 H 038 1.39960179 2.75893123 1.64424935 H 039 -0.4940685 3.47825123 0.41617929 H 040 -1.3643387 2.50937123 -0.6153995 H 041 -1.7372583 2.56809123 1.05477572 H 042 H 001 - O 002 = 0.970 O 002 - C 003 = 1.438 C 003 - C 004 = 1.543 C 003 - C 012 = 1.558 C 003 - C 014 = 1.555 C 004 - C 005 = 1.560 C 004 - H 018 = 1.041 C 004 - H 019 = 1.084 C 005 - C 006 = 1.558 C 005 - H 020 = 1.021 C 005 - H 021 = 1.033 C 006 - C 007 = 1.582 C 006 - C 010 = 1.566 C 006 - C 013 = 1.459 C 007 - C 008 = 1.562 C 007 - C 015 = 1.523 C 007 - H 022 = 1.048 C 008 - C 009 = 1.602 C 008 - H 023 = 1.012 C 008 - H 024 = 1.045 C 009 - C 010 = 1.570 C 009 - H 025 = 1.023 C 009 - H 026 = 1.061 C 010 - C 011 = 1.573 C 010 - H 027 = 1.032 C 011 - C 012 = 1.542 C 011 - C 016 = 1.576 C 011 - C 017 = 1.511 C 012 - C 013 = 1.583 C 012 - H 028 = 1.052 C 013 - H 029 = 1.066 C 013 - H 030 = 1.010 C 014 - H 031 = 1.118 C 014 - H 032 = 1.052 C 014 - H 033 = 1.039 C 015 - H 034 = 1.091 C 015 - H 035 = 1.026 C 015 - H 036 = 1.090 C 016 - H 037 = 1.139 C 016 - H 038 = 1.039 C 016 - H 039 = 1.036 C 017 - H 040 = 1.044 C 017 - H 041 = 0.991 C 017 - H 042 = 1.054