/
heme_b595.xyz
92 lines (92 loc) · 4.42 KB
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heme_b595.xyz
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geometry optimized high-spin Fe(3+) heme b595, B3LYP/def2-TZVP/PCM(eps=4), Q=0, S=6, constraint atoms 1-2,35-38
C 138.56699 140.34100 117.98899
C 138.50700 138.90101 118.49698
C 137.81397 137.93418 117.52299
C 136.30637 138.00229 117.64401
O 135.82258 137.49999 118.76266
O 135.59586 138.51909 116.80118
H 139.52524 138.54139 118.66897
H 138.00392 138.85639 119.46492
H 138.09490 138.16280 116.49467
H 138.12452 136.91349 117.74382
H 139.12859 140.39975 117.05401
H 137.56639 140.73591 117.80081
H 139.05171 140.99268 118.71817
C 140.20098 137.56577 122.97752
C 136.57228 132.51634 115.23216
C 130.30923 135.41551 119.20494
C 135.13652 138.34951 124.81205
N 137.75033 135.90190 120.70366
C 140.28011 139.03661 122.49841
C 136.16120 131.07140 115.54702
C 129.24951 134.75129 118.73419
C 135.46313 139.85043 124.61464
N 136.74158 134.52922 118.38194
C 140.90187 139.90445 123.54934
C 136.88753 140.12299 124.19972
N 135.02647 136.50809 121.55128
C 137.10938 137.14833 122.70183
C 139.08931 134.70216 119.00735
C 134.65648 134.01638 117.15112
C 132.67146 136.22791 120.97978
C 141.48480 135.82439 120.60232
C 139.51366 132.91598 116.45006
C 131.56361 134.00350 116.59424
C 132.20887 137.74221 123.67913
C 138.06498 136.63197 121.83608
C 138.08399 134.22701 118.17495
C 133.68301 134.56599 117.98403
C 133.67802 136.67202 121.82697
O 140.35641 140.22984 124.58773
O 137.22121 140.67314 123.17385
C 139.49782 136.72669 121.96403
C 138.21997 133.44178 116.97555
C 132.25854 134.55145 117.79314
C 133.52283 137.37363 123.07670
O 142.15345 140.27668 123.26925
O 137.76329 139.68869 125.11520
C 140.04152 136.01622 120.92676
C 136.96124 133.28653 116.45303
C 131.70608 135.15956 118.90254
C 134.78484 137.62770 123.54995
C 138.93699 135.49297 120.14638
C 136.03839 133.96745 117.34411
C 132.81317 135.56151 119.76022
C 135.72049 137.08157 122.58344
N 133.99171 135.17961 119.18451
Fe 135.88685 135.89385 119.73681
H 141.20905 137.18824 123.15228
H 139.67979 137.53039 123.93515
H 137.40730 132.50779 114.52932
H 135.75248 133.02371 114.71898
H 130.11986 136.23530 119.88980
H 135.97390 137.86592 125.31620
H 134.29164 138.28265 125.49656
H 139.27445 139.41573 122.31292
H 140.85290 139.09585 121.57557
H 135.88038 130.54100 114.63546
H 136.98360 130.53062 116.01816
H 135.31210 131.04760 116.23180
H 128.24786 135.04140 119.02212
H 129.33854 133.89913 118.07595
H 135.31015 140.36451 125.56629
H 134.80031 140.29211 123.87401
H 137.48527 137.64466 123.58408
H 140.10489 134.44883 118.73565
H 134.29688 133.54134 116.24975
H 131.65914 136.42838 121.29958
H 141.73816 134.76528 120.51822
H 141.74348 136.29515 119.65052
H 142.12381 136.25841 121.36977
H 139.38044 132.42864 115.48575
H 140.24649 133.71603 116.32251
H 139.95040 132.18405 117.13419
H 130.69333 134.61110 116.34229
H 132.22350 133.98161 115.72785
H 131.20810 132.98317 116.76422
H 132.33039 138.16668 124.67413
H 131.68964 138.48299 123.06573
H 131.55190 136.87394 123.76320
H 138.69164 139.91995 124.85006
H 142.48725 140.81632 124.00600