/
heme_b558.xyz
109 lines (109 loc) · 5.23 KB
/
heme_b558.xyz
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geometry optimized low-spin Fe(3+) heme b558, B3LYP/def2-TZVP/PCM(eps=4), Q=0, S=1, constraint atoms 1-2,16-17
C 134.96600 135.96999 103.96102
C 135.50603 137.26001 104.56799
C 136.99357 137.35864 104.55317
C 137.90609 137.41625 105.56817
N 137.74751 137.41016 103.39479
C 139.05668 137.50073 103.73186
N 139.18065 137.50798 105.04291
H 135.07705 138.11977 104.04288
H 135.18567 137.34392 105.60736
H 137.39071 137.39297 102.45433
H 137.73221 137.40588 106.62854
H 139.86346 137.56415 103.02375
H 133.87652 135.94622 104.01537
H 135.24627 135.87110 102.91029
H 135.35372 135.09938 104.49232
C 147.16601 137.08202 106.89400
C 145.89497 137.52197 107.61300
C 144.61712 137.41753 106.79119
S 143.16722 138.01933 107.71536
C 143.42807 139.80667 107.62871
H 145.76637 136.92978 108.52275
H 146.02090 138.55654 107.94283
H 144.67723 137.97597 105.85557
H 144.38497 136.38229 106.53782
H 142.54155 140.26745 108.05833
H 144.30660 140.10728 108.19611
H 143.51552 140.11762 106.58957
H 148.03231 137.17994 107.55001
H 147.10197 136.03877 106.57522
H 147.34857 137.68896 106.00386
C 137.75391 140.17069 110.10342
C 143.48821 140.50951 101.97616
C 143.03571 132.94853 104.09402
C 138.65814 134.82710 110.43553
N 139.97761 139.09206 107.29219
C 138.49974 140.12229 111.45424
C 143.70949 141.89321 101.37367
C 143.46322 132.24073 103.04161
C 137.11017 134.87235 110.33154
N 141.53881 139.20471 104.88477
C 137.57806 140.38139 112.62378
C 136.51081 136.25203 110.40752
N 140.31697 136.24218 107.38394
C 139.14133 137.60015 109.03245
C 140.42526 141.09080 105.96048
C 142.87853 137.87885 103.33766
C 141.30087 134.33402 106.21325
C 138.66027 142.50476 108.07538
C 141.71986 142.76724 103.78962
C 144.15531 135.29427 102.18724
C 140.03340 132.68290 108.49358
C 139.27782 138.84452 108.43816
C 141.22821 140.52897 104.97926
C 142.66266 136.61372 103.87384
C 140.56275 134.90606 107.23702
O 137.65857 141.34367 113.34628
O 135.84589 136.79039 109.56982
C 138.66061 140.06995 108.91996
C 141.88130 141.28415 103.91497
C 143.22629 135.38948 103.35002
C 139.97197 134.16621 108.33864
O 136.60104 139.47674 112.83426
O 136.77001 136.93092 111.57311
C 139.02169 141.05693 108.04890
C 142.59578 140.38002 103.17964
C 142.76700 134.37199 104.15646
C 139.38521 135.09071 109.15558
C 139.84750 140.42703 107.03168
C 142.35949 139.07647 103.79931
C 141.93802 135.00260 105.17650
C 139.60751 136.38969 108.53998
N 141.89004 136.35007 104.97279
Fe 140.87903 137.71239 106.10034
H 136.64195 138.72797 112.21178
H 137.27154 136.38745 112.19716
H 137.01360 139.36808 110.06138
H 137.19426 141.10549 110.05147
H 143.09830 139.85255 101.19104
H 144.46594 140.08878 102.23525
H 142.86112 132.40215 105.01566
H 139.00234 135.51711 111.21152
H 138.92405 133.83290 110.79165
H 139.27715 140.88262 111.47687
H 138.98034 139.14929 111.58004
H 144.38996 141.81558 100.52400
H 142.77928 142.33162 101.01063
H 144.15543 142.58229 102.09170
H 143.63680 131.17640 103.13052
H 143.63213 132.68069 102.06938
H 136.68258 134.29205 111.15504
H 136.78211 134.42063 109.39867
H 138.59532 137.57399 109.96133
H 140.24949 142.15550 105.89926
H 143.51118 137.92950 102.46396
H 141.40705 133.25922 106.24210
H 139.54927 143.13543 108.15927
H 138.13981 142.80496 107.16240
H 138.01297 142.73862 108.91954
H 142.19745 143.16715 102.90358
H 140.66239 143.04001 103.74715
H 142.14390 143.28183 104.65647
H 144.91818 134.53348 102.36255
H 143.63164 135.01563 101.26748
H 144.66164 136.24050 101.99931
H 139.55059 132.35414 109.41302
H 139.53666 132.17536 107.66260
H 141.06588 132.32534 108.51579