# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 18 02:03:11 2022
#   Inital geometry file: a 422 line input string
#   Ligand name: 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0CR  0CR  '3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)'  ligand  175  103  .  2022-04-18  2022-04-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0CR
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0CR  N1    N  NC2    0  -0.888  17.8026   -7.2186  21.5778
 0CR  N2    N  N      0  -0.312  18.5798    0.2018  29.4481
 0CR  N3    N  N      0  -0.106  18.4741   -0.2281  28.2362
 0CR  C01   C  CH2    0  -0.688  22.8452   -4.0673  36.0208
 0CR  C02   C  CR6    0   0.141  22.3324   -3.1601  34.9270
 0CR  C03   C  CR16   0  -0.434  21.3684   -3.6824  34.0595
 0CR  C04   C  CR6    0   0.347  20.8643   -2.9564  32.9925
 0CR  C05   C  CR6    0   0.307  21.2977   -1.6326  32.8220
 0CR  C06   C  CR16   0  -0.407  22.2322   -1.1122  33.6932
 0CR  C07   C  CR6    0   0.099  22.7896   -1.8597  34.7317
 0CR  C08   C  CH2    0  -0.669  23.8839   -1.2244  35.5540
 0CR  C09   C  CR6    0   0.121  25.2499   -1.3978  34.9255
 0CR  C10   C  CR16   0  -0.400  25.6046   -0.5262  33.8947
 0CR  C11   C  CR6    0   0.313  26.8333   -0.6013  33.2594
 0CR  C12   C  CR6    0   0.285  27.7641   -1.5473  33.6986
 0CR  C13   C  CR16   0  -0.394  27.4154   -2.4124  34.7180
 0CR  C14   C  CR6    0   0.102  26.1582   -2.3812  35.3230
 0CR  C15   C  CH2    0  -0.673  25.8413   -3.4542  36.3385
 0CR  C16   C  CR6    0   0.114  25.3057   -4.7079  35.6802
 0CR  C17   C  CR16   0  -0.395  26.2311   -5.6303  35.1924
 0CR  C18   C  CR6    0   0.303  25.8473   -6.8218  34.5997
 0CR  C19   C  CR6    0   0.293  24.4886   -7.1221  34.5027
 0CR  C20   C  CR16   0  -0.366  23.5653   -6.1984  34.9615
 0CR  C21   C  CR6    0   0.117  23.9432   -4.9887  35.5402
 0CR  C22   C  CH2    0  -0.675  26.7351   -3.6230  26.8885
 0CR  C23   C  CR6    0   0.121  27.1657   -4.5820  27.9762
 0CR  C24   C  CR16   0  -0.451  28.2012   -4.1748  28.8264
 0CR  C25   C  CR6    0   0.331  28.6346   -4.9676  29.8783
 0CR  C26   C  CR6    0   0.273  28.0267   -6.2171  30.0762
 0CR  C27   C  CR16   0  -0.377  27.0240   -6.6240  29.2235
 0CR  C28   C  CR6    0   0.094  26.5724   -5.8263  28.1685
 0CR  C29   C  CH2    0  -0.666  25.4291   -6.3492  27.3296
 0CR  C30   C  CR6    0   0.116  24.1051   -6.1000  28.0109
 0CR  C31   C  CR16   0  -0.446  23.6684   -7.0640  28.9212
 0CR  C32   C  CR6    0   0.332  22.5026   -6.9197  29.6557
 0CR  C33   C  CR6    0   0.295  21.7554   -5.7403  29.5017
 0CR  C34   C  CR16   0  -0.403  22.1781   -4.8007  28.5776
 0CR  C35   C  CR6    0   0.111  23.3357   -4.9547  27.8118
 0CR  C36   C  CH2    0  -0.684  23.6687   -3.8823  26.7948
 0CR  C37   C  CR6    0   0.131  24.3906   -2.6721  27.3493
 0CR  C38   C  CR16   0  -0.461  23.6105   -1.6032  27.8046
 0CR  C39   C  CR6    0   0.316  24.1759   -0.4409  28.3127
 0CR  C40   C  CR6    0   0.274  25.5721   -0.3432  28.3628
 0CR  C41   C  CR16   0  -0.417  26.3429   -1.3855  27.8910
 0CR  C42   C  CR6    0   0.103  25.7810   -2.5589  27.3846
 0CR  C46   C  CH2    0  -0.194  20.5088   -5.7320  31.5591
 0CR  C47   C  CH2    0  -0.246  19.5193   -4.7487  32.1402
 0CR  C52   C  CH2    0  -0.218  27.0088    0.6816  29.9296
 0CR  C57   C  CH2    0  -0.206  27.0491   -7.8154  32.8165
 0CR  C60   C  CH2    0  -0.192  26.2344    0.4288  31.2148
 0CR  O01   O  O2     0  -0.482  19.9645   -3.4071  32.0932
 0CR  O02   O  O2     0  -0.497  20.8849   -0.8734  31.7755
 0CR  O03   O  O2     0  -0.468  22.0199   -7.8535  30.4979
 0CR  O04   O  O2     0  -0.483  27.1941    0.2121  32.2402
 0CR  O05   O  O2     0  -0.492  28.9807   -1.6325  33.0974
 0CR  O06   O  O2     0  -0.461  23.4892    0.6301  28.7503
 0CR  O07   O  O2     0  -0.498  26.7863   -7.7286  34.2117
 0CR  O08   O  O2     0  -0.495  24.0575   -8.3214  34.0205
 0CR  O09   O  O2     0  -0.464  29.6165   -4.6453  30.7378
 0CR  O10   O  O2     0  -0.497  28.4809   -7.0473  31.0550
 0CR  O11   O  O2     0  -0.492  20.5861   -5.5136  30.1544
 0CR  O12   O  O2     0  -0.492  26.1251    0.8135  28.8290
 0CR  C61   C  CR6    0  -0.219  18.7838   -5.3324  23.1433
 0CR  C62   C  CR16   0  -0.201  17.6448   -4.6013  23.4580
 0CR  C64   C  CR16   0  -0.285  17.5293   -4.0504  24.7207
 0CR  C65   C  CR6    0   0.130  18.5357   -4.2205  25.6706
 0CR  C66   C  CR16   0  -0.290  19.6667   -4.9564  25.3324
 0CR  C67   C  CR16   0  -0.220  19.7987   -5.5156  24.0696
 0CR  C68   C  CH2    0  -0.549  18.4239   -3.5601  27.0138
 0CR  C69   C  CH2    0  -0.284  19.0688   -2.1778  26.9476
 0CR  O13   O  OS     0  -0.661  18.4366   -5.0536  20.5412
 0CR  O14   O  OS     0  -0.647  20.2923   -6.5144  21.3652
 0CR  S1    S  S      0   1.359  18.9333   -6.0126  21.5170
 0CR  C70   C  CH2    0  -0.194  28.0668   -6.7657  32.3871
 0CR  C71   C  CR5    0   0.120  19.1323   -0.7609  30.2142
 0CR  C72   C  CR15   0  -0.063  19.3795   -1.8463  29.4117
 0CR  N4    N  NR5    0  -0.256  18.9577   -1.4585  28.2003
 0CR  CT5   C  CH2    0  -0.242  29.9605   -0.7065  33.5747
 0CR  CN5   C  CR5    0   0.130  30.8986   -0.3870  32.4715
 0CR  CN6   C  CR15   0  -0.066  30.7159    0.4509  31.3998
 0CR  NN7   N  N      0  -0.316  32.1143   -0.9580  32.3418
 0CR  NN8   N  N      0  -0.104  32.6751   -0.5215  31.2659
 0CR  NN9   N  NR5    0  -0.246  31.8432    0.3274  30.6865
 0CR  CI5   C  CH2    0  -0.289  32.1934    0.9911  29.4397
 0CR  CI6   C  CH2    0  -0.606  31.1150    0.8181  28.3872
 0CR  CO5   C  C      0   0.451  30.8523   -0.6539  28.0093
 0CR  O51   O  OC    -1  -0.591  31.8341   -1.4182  28.0210
 0CR  O52   O  O      0  -0.593  29.6781   -0.9448  27.6973
 0CR  CO3   C  C      0   0.426  24.0188   -4.9030  40.1445
 0CR  O31   O  OC    -1  -0.596  24.0405   -5.3547  41.3047
 0CR  O32   O  O      0  -0.609  24.1421   -3.7104  39.7961
 0CR  CI4   C  CH2    0  -0.603  23.8132   -5.9070  38.9986
 0CR  NN4   N  N      0  -0.302  22.4319   -9.0452  36.6484
 0CR  NN5   N  N      0  -0.107  22.3267   -8.5128  37.8169
 0CR  NN6   N  NR5    0  -0.244  23.5419   -8.2006  38.2378
 0CR  CT3   C  CH2    0  -0.249  24.1984   -9.4317  34.9280
 0CR  CN3   C  CR5    0   0.083  23.7350   -9.0758  36.2914
 0CR  CN4   C  CR15   0  -0.046  24.4601   -8.5302  37.3205
 0CR  HN1   H  HNC2   0   0.416  17.5391   -7.5303  20.6470
 0CR  HN1A  H  HNC2   0   0.414  18.1038   -8.0081  22.1408
 0CR  H01   H  HCH2   0   0.282  22.0143   -4.6819  36.3731
 0CR  H01A  H  HCH2   0   0.265  23.1681   -3.4980  36.8912
 0CR  H03   H  HCR6   0   0.276  21.0268   -4.6940  34.2374
 0CR  H06   H  HCR6   0   0.256  22.5493   -0.0869  33.5402
 0CR  H08   H  HCH2   0   0.281  23.6798   -0.1547  35.6355
 0CR  H08A  H  HCH2   0   0.269  23.8800   -1.6008  36.5755
 0CR  H10   H  HCR6   0   0.269  24.8977    0.2353  33.5852
 0CR  H13   H  HCR6   0   0.258  28.1438   -3.1506  35.0346
 0CR  H15   H  HCH2   0   0.281  26.7616   -3.7166  36.8637
 0CR  H15A  H  HCH2   0   0.267  25.1610   -3.0964  37.1110
 0CR  H17   H  HCR6   0   0.257  27.2919   -5.4331  35.3019
 0CR  H20   H  HCR6   0   0.255  22.5143   -6.4579  34.9033
 0CR  H22   H  HCH2   0   0.275  27.6255   -3.1233  26.5016
 0CR  H22A  H  HCH2   0   0.265  26.3109   -4.1624  26.0434
 0CR  H24   H  HCR6   0   0.277  28.6771   -3.2210  28.6282
 0CR  H27   H  HCR6   0   0.251  26.5884   -7.6042  29.3824
 0CR  H29   H  HCH2   0   0.267  25.4458   -5.9261  26.3274
 0CR  H29A  H  HCH2   0   0.277  25.5574   -7.4254  27.1963
 0CR  H31   H  HCR6   0   0.277  24.2595   -7.9647  29.0269
 0CR  H34   H  HCR6   0   0.266  21.5654   -3.9164  28.4398
 0CR  H36   H  HCH2   0   0.266  24.2347   -4.3080  25.9662
 0CR  H36A  H  HCH2   0   0.280  22.7293   -3.5410  26.3521
 0CR  H38   H  HCR6   0   0.282  22.5328   -1.6975  27.7433
 0CR  H41   H  HCR6   0   0.305  27.4215   -1.2714  27.8821
 0CR  H46   H  HCH2   0   0.235  21.4912   -5.6267  32.0291
 0CR  H47   H  HCH2   0   0.270  18.5944   -4.7697  31.5623
 0CR  H51   H  HCH3   0   0.259  22.2474   -9.5990  31.4719
 0CR  H51A  H  HCH3   0   0.226  22.9261   -9.6097  29.8350
 0CR  H51B  H  HCH3   0   0.232  23.7776   -8.7658  31.1494
 0CR  H52   H  HCH2   0   0.249  27.5638    1.6192  29.9924
 0CR  H56   H  HCH3   0   0.249  31.0766   -3.3789  31.3014
 0CR  H56A  H  HCH3   0   0.223  30.8557   -3.4711  29.5435
 0CR  H56B  H  HCH3   0   0.222  29.6998   -2.5700  30.5430
 0CR  H57   H  HCH2   0   0.239  27.4581   -8.8119  32.6430
 0CR  H57A  H  HCH2   0   0.230  26.1297   -7.7246  32.2281
 0CR  H58   H  HCH2   0   0.251  18.8846   -1.1766  32.3028
 0CR  H58A  H  HCH2   0   0.256  19.3340    0.4809  31.9197
 0CR  H59   H  HCH3   0   0.256  21.7272    1.5666  29.0176
 0CR  H59A  H  HCH3   0   0.223  21.7602    0.5130  27.5914
 0CR  H59B  H  HCH3   0   0.230  21.6359   -0.1891  29.2198
 0CR  H60   H  HCH2   0   0.233  25.5915    1.2826  31.4501
 0CR  H62   H  HCR6   0   0.283  16.8534   -4.4619  22.7334
 0CR  H64   H  HCR6   0   0.267  16.6456   -3.4777  24.9737
 0CR  H66   H  HCR6   0   0.274  20.4568   -5.0962  26.0614
 0CR  H67   H  HCR6   0   0.281  20.6834   -6.0849  23.8205
 0CR  H68   H  HCH2   0   0.276  17.3763   -3.4580  27.3022
 0CR  H68A  H  HCH2   0   0.274  18.9187   -4.1685  27.7737
 0CR  H69   H  HCH2   0   0.284  20.1261   -2.2644  26.6892
 0CR  H69A  H  HCH2   0   0.287  18.5870   -1.5629  26.1889
 0CR  H70   H  HCH2   0   0.234  28.9458   -6.8165  33.0340
 0CR  H70A  H  HCH2   0   0.227  27.6467   -5.7590  32.4725
 0CR  H72   H  HCR5   0   0.308  19.8168   -2.8101  29.6046
 0CR  HT5   H  HCH2   0   0.241  29.4797    0.2068  33.9340
 0CR  HT5A  H  HCH2   0   0.245  30.5084   -1.1453  34.4141
 0CR  HN6   H  HCR5   0   0.312  29.9044    1.0993  31.1169
 0CR  HI5   H  HCH2   0   0.268  32.3705    2.0465  29.6504
 0CR  HI5A  H  HCH2   0   0.263  33.1310    0.5505  29.1115
 0CR  HI6   H  HCH2   0   0.235  30.1899    1.3102  28.6963
 0CR  HI6A  H  HCH2   0   0.259  31.4499    1.3537  27.4927
 0CR  HI3   H  HCH2   0   0.261  24.6454   -7.6958  39.9129
 0CR  HI3A  H  HCH2   0   0.264  22.8991   -7.5542  40.0878
 0CR  HI4   H  HCH2   0   0.246  24.6233   -5.7797  38.2747
 0CR  HI4A  H  HCH2   0   0.245  22.8970   -5.6392  38.4635
 0CR  HT3   H  HCH2   0   0.260  23.5919  -10.2298  34.5014
 0CR  HT3A  H  HCH2   0   0.238  25.2362   -9.7700  34.9580
 0CR  HN4   H  HCR5   0   0.309  25.5135   -8.3439  37.4480
 0CR  H71   H  HCH2   0   0.239  20.1413   -6.7375  31.7771
 0CR  H721  H  HCH2   0   0.248  19.2647   -5.0527  33.1597
 0CR  H73   H  HCH2   0   0.227  27.7341   -0.1222  29.7692
 0CR  H74   H  HCH2   0   0.228  25.5937   -0.4530  31.1018
 0CR  C58   C  CH2    0  -0.257  19.4987   -0.5638  31.6412
 0CR  CI3   C  CH2    0  -0.289  23.7342   -7.3666  39.4164
 0CR  C51   C  CH3    0  -0.440  22.7945   -9.0105  30.7396
 0CR  C56   C  CH3    0  -0.441  30.3402   -3.4539  30.5059
 0CR  C59   C  CH3    0  -0.444  22.0825    0.6140  28.6317

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0CR  N1   S1    single    1.654  0.020  1.654
 0CR  N1   HN1   single    0.890  0.020  1.040
 0CR  N1   HN1A  single    0.890  0.020  1.040
 0CR  N2   C71   aromatic  1.349  0.020  1.349
 0CR  N3   N2    aromatic  1.290  0.020  1.290
 0CR  C01  C21   single    1.512  0.020  1.512
 0CR  C01  H01   single    0.970  0.020  1.090
 0CR  C01  H01A  single    0.970  0.020  1.090
 0CR  C02  C01   single    1.511  0.020  1.511
 0CR  C03  C02   aromatic  1.398  0.020  1.398
 0CR  C03  H03   single    0.930  0.020  1.080
 0CR  C04  C03   aromatic  1.386  0.020  1.386
 0CR  C05  C04   aromatic  1.403  0.020  1.403
 0CR  C05  C06   aromatic  1.380  0.020  1.380
 0CR  C06  C07   aromatic  1.396  0.020  1.396
 0CR  C06  H06   single    0.930  0.020  1.080
 0CR  C07  C02   aromatic  1.392  0.020  1.392
 0CR  C07  C08   single    1.509  0.020  1.509
 0CR  C08  C09   single    1.514  0.020  1.514
 0CR  C08  H08   single    0.970  0.020  1.090
 0CR  C08  H08A  single    0.970  0.020  1.090
 0CR  C09  C14   aromatic  1.396  0.020  1.396
 0CR  C10  C09   aromatic  1.396  0.020  1.396
 0CR  C10  C11   aromatic  1.385  0.020  1.385
 0CR  C10  H10   single    0.930  0.020  1.080
 0CR  C11  C12   aromatic  1.398  0.020  1.398
 0CR  C12  O05   single    1.360  0.020  1.360
 0CR  C12  C13   aromatic  1.382  0.020  1.382
 0CR  C13  H13   single    0.930  0.020  1.080
 0CR  C14  C13   aromatic  1.396  0.020  1.396
 0CR  C14  C15   single    1.511  0.020  1.511
 0CR  C15  H15   single    0.970  0.020  1.090
 0CR  C15  H15A  single    0.970  0.020  1.090
 0CR  C16  C15   single    1.514  0.020  1.514
 0CR  C16  C17   aromatic  1.395  0.020  1.395
 0CR  C17  H17   single    0.930  0.020  1.080
 0CR  C18  C17   aromatic  1.385  0.020  1.385
 0CR  C18  O07   single    1.362  0.020  1.362
 0CR  C19  C18   aromatic  1.395  0.020  1.395
 0CR  C20  C19   aromatic  1.384  0.020  1.384
 0CR  C20  C21   aromatic  1.393  0.020  1.393
 0CR  C20  H20   single    0.930  0.020  1.080
 0CR  C21  C16   aromatic  1.398  0.020  1.398
 0CR  C22  C23   single    1.513  0.020  1.513
 0CR  C22  H22   single    0.970  0.020  1.090
 0CR  C22  H22A  single    0.970  0.020  1.090
 0CR  C23  C28   aromatic  1.392  0.020  1.392
 0CR  C23  C24   aromatic  1.400  0.020  1.400
 0CR  C24  C25   aromatic  1.387  0.020  1.387
 0CR  C24  H24   single    0.930  0.020  1.080
 0CR  C25  C26   aromatic  1.404  0.020  1.404
 0CR  C25  O09   single    1.344  0.020  1.344
 0CR  C26  O10   single    1.361  0.020  1.361
 0CR  C27  C26   aromatic  1.378  0.020  1.378
 0CR  C27  H27   single    0.930  0.020  1.080
 0CR  C28  C27   aromatic  1.398  0.020  1.398
 0CR  C29  C28   single    1.511  0.020  1.511
 0CR  C29  H29   single    0.970  0.020  1.090
 0CR  C29  H29A  single    0.970  0.020  1.090
 0CR  C30  C29   single    1.510  0.020  1.510
 0CR  C30  C31   aromatic  1.396  0.020  1.396
 0CR  C31  C32   aromatic  1.385  0.020  1.385
 0CR  C31  H31   single    0.930  0.020  1.080
 0CR  C32  O03   single    1.347  0.020  1.347
 0CR  C33  C32   aromatic  1.405  0.020  1.405
 0CR  C33  O11   single    1.358  0.020  1.358
 0CR  C34  C33   aromatic  1.384  0.020  1.384
 0CR  C34  H34   single    0.930  0.020  1.080
 0CR  C35  C30   aromatic  1.394  0.020  1.394
 0CR  C35  C34   aromatic  1.397  0.020  1.397
 0CR  C36  C35   single    1.515  0.020  1.515
 0CR  C36  C37   single    1.514  0.020  1.514
 0CR  C36  H36   single    0.970  0.020  1.090
 0CR  C36  H36A  single    0.970  0.020  1.090
 0CR  C37  C42   aromatic  1.395  0.020  1.395
 0CR  C38  C37   aromatic  1.399  0.020  1.399
 0CR  C38  C39   aromatic  1.389  0.020  1.389
 0CR  C38  H38   single    0.930  0.020  1.080
 0CR  C39  C40   aromatic  1.400  0.020  1.400
 0CR  C40  C41   aromatic  1.380  0.020  1.380
 0CR  C40  O12   single    1.364  0.020  1.364
 0CR  C41  H41   single    0.930  0.020  1.080
 0CR  C42  C22   single    1.513  0.020  1.513
 0CR  C42  C41   aromatic  1.396  0.020  1.396
 0CR  C46  C47   single    1.511  0.020  1.511
 0CR  C46  H46   single    0.970  0.020  1.090
 0CR  C47  H47   single    0.970  0.020  1.090
 0CR  C51  H51   single    0.970  0.020  1.090
 0CR  C51  H51A  single    0.970  0.020  1.090
 0CR  C51  H51B  single    0.970  0.020  1.090
 0CR  C52  C60   single    1.522  0.020  1.522
 0CR  C52  H52   single    0.970  0.020  1.090
 0CR  C56  H56   single    0.970  0.020  1.090
 0CR  C56  H56A  single    0.970  0.020  1.090
 0CR  C56  H56B  single    0.970  0.020  1.090
 0CR  C57  O07   single    1.422  0.020  1.422
 0CR  C57  H57   single    0.970  0.020  1.090
 0CR  C57  H57A  single    0.970  0.020  1.090
 0CR  C58  O02   single    1.427  0.020  1.427
 0CR  C58  H58   single    0.970  0.020  1.090
 0CR  C58  H58A  single    0.970  0.020  1.090
 0CR  C59  H59   single    0.970  0.020  1.090
 0CR  C59  H59A  single    0.970  0.020  1.090
 0CR  C59  H59B  single    0.970  0.020  1.090
 0CR  C60  O04   single    1.421  0.020  1.421
 0CR  C60  H60   single    0.970  0.020  1.090
 0CR  O01  C04   single    1.350  0.020  1.350
 0CR  O01  C47   single    1.414  0.020  1.414
 0CR  O02  C05   single    1.357  0.020  1.357
 0CR  O03  C51   single    1.413  0.020  1.413
 0CR  O04  C11   single    1.353  0.020  1.353
 0CR  O06  C39   single    1.345  0.020  1.345
 0CR  O06  C59   single    1.412  0.020  1.412
 0CR  O08  C19   single    1.363  0.020  1.363
 0CR  O08  CT3   single    1.441  0.020  1.441
 0CR  O09  C56   single    1.413  0.020  1.413
 0CR  O10  C70   single    1.423  0.020  1.423
 0CR  O11  C46   single    1.424  0.020  1.424
 0CR  O12  C52   single    1.418  0.020  1.418
 0CR  C61  C67   aromatic  1.386  0.020  1.386
 0CR  C62  C61   aromatic  1.390  0.020  1.390
 0CR  C62  C64   aromatic  1.382  0.020  1.382
 0CR  C62  H62   single    0.930  0.020  1.080
 0CR  C64  C65   aromatic  1.394  0.020  1.394
 0CR  C64  H64   single    0.930  0.020  1.080
 0CR  C65  C66   aromatic  1.391  0.020  1.391
 0CR  C65  C68   single    1.501  0.020  1.501
 0CR  C66  H66   single    0.930  0.020  1.080
 0CR  C67  C66   aromatic  1.387  0.020  1.387
 0CR  C67  H67   single    0.930  0.020  1.080
 0CR  C68  H68   single    0.970  0.020  1.090
 0CR  C68  H68A  single    0.970  0.020  1.090
 0CR  C69  C68   single    1.527  0.020  1.527
 0CR  C69  N4    single    1.449  0.020  1.449
 0CR  C69  H69   single    0.970  0.020  1.090
 0CR  C69  H69A  single    0.970  0.020  1.090
 0CR  S1   C61   single    1.769  0.020  1.769
 0CR  S1   O13   double    1.456  0.020  1.456
 0CR  S1   O14   double    1.457  0.020  1.457
 0CR  C70  C57   single    1.524  0.020  1.524
 0CR  C70  H70   single    0.970  0.020  1.090
 0CR  C70  H70A  single    0.970  0.020  1.090
 0CR  C71  C58   single    1.486  0.020  1.486
 0CR  C72  C71   aromatic  1.372  0.020  1.372
 0CR  C72  H72   single    0.930  0.020  1.080
 0CR  N4   N3    aromatic  1.322  0.020  1.322
 0CR  N4   C72   aromatic  1.340  0.020  1.340
 0CR  CT5  O05   single    1.430  0.020  1.430
 0CR  CT5  HT5   single    0.970  0.020  1.090
 0CR  CT5  HT5A  single    0.970  0.020  1.090
 0CR  CN5  CT5   single    1.483  0.020  1.483
 0CR  CN6  CN5   aromatic  1.373  0.020  1.373
 0CR  CN6  HN6   single    0.930  0.020  1.080
 0CR  NN7  CN5   aromatic  1.349  0.020  1.349
 0CR  NN8  NN7   aromatic  1.289  0.020  1.289
 0CR  NN9  CN6   aromatic  1.340  0.020  1.340
 0CR  NN9  NN8   aromatic  1.322  0.020  1.322
 0CR  CI5  NN9   single    1.455  0.020  1.455
 0CR  CI5  HI5   single    0.970  0.020  1.090
 0CR  CI5  HI5A  single    0.970  0.020  1.090
 0CR  CI6  CI5   single    1.517  0.020  1.517
 0CR  CI6  HI6   single    0.970  0.020  1.090
 0CR  CI6  HI6A  single    0.970  0.020  1.090
 0CR  CO5  CI6   single    1.542  0.020  1.542
 0CR  CO5  O51   deloc     1.244  0.020  1.244
 0CR  O52  CO5   deloc     1.249  0.020  1.249
 0CR  CO3  O31   deloc     1.245  0.020  1.245
 0CR  O32  CO3   deloc     1.249  0.020  1.249
 0CR  CI3  CI4   single    1.520  0.020  1.520
 0CR  CI3  HI3   single    0.970  0.020  1.090
 0CR  CI3  HI3A  single    0.970  0.020  1.090
 0CR  CI4  CO3   single    1.537  0.020  1.537
 0CR  CI4  HI4   single    0.970  0.020  1.090
 0CR  CI4  HI4A  single    0.970  0.020  1.090
 0CR  NN4  NN5   aromatic  1.288  0.020  1.288
 0CR  NN6  CI3   single    1.457  0.020  1.457
 0CR  NN6  NN5   aromatic  1.323  0.020  1.323
 0CR  CT3  CN3   single    1.483  0.020  1.483
 0CR  CT3  HT3   single    0.970  0.020  1.090
 0CR  CT3  HT3A  single    0.970  0.020  1.090
 0CR  CN3  NN4   aromatic  1.351  0.020  1.351
 0CR  CN4  NN6   aromatic  1.339  0.020  1.339
 0CR  CN4  CN3   aromatic  1.372  0.020  1.372
 0CR  CN4  HN4   single    0.930  0.020  1.080
 0CR  C46  H71   single    0.970  0.020  1.090
 0CR  C47  H721  single    0.970  0.020  1.090
 0CR  C52  H73   single    0.970  0.020  1.090
 0CR  C60  H74   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0CR  HN1A  N1   HN1   110.25  3.000
 0CR  HN1A  N1   S1    112.61  3.000
 0CR  HN1   N1   S1    111.54  3.000
 0CR  C71   N2   N3    109.23  3.000
 0CR  N4    N3   N2    107.79  3.000
 0CR  H01A  C01  H01   105.19  3.000
 0CR  H01A  C01  C21   110.94  3.000
 0CR  H01   C01  C21   108.20  3.000
 0CR  H01A  C01  C02   111.43  3.000
 0CR  H01   C01  C02   108.26  3.000
 0CR  C21   C01  C02   112.48  3.000
 0CR  C07   C02  C03   119.24  3.000
 0CR  C07   C02  C01   123.43  3.000
 0CR  C03   C02  C01   117.32  3.000
 0CR  H03   C03  C04   120.10  3.000
 0CR  C04   C03  C02   122.20  3.000
 0CR  H03   C03  C02   117.70  3.000
 0CR  O01   C04  C05   116.10  3.000
 0CR  O01   C04  C03   125.50  3.000
 0CR  C05   C04  C03   118.40  3.000
 0CR  O02   C05  C06   118.82  3.000
 0CR  O02   C05  C04   121.83  3.000
 0CR  C06   C05  C04   119.23  3.000
 0CR  H06   C06  C07   119.65  3.000
 0CR  H06   C06  C05   117.76  3.000
 0CR  C07   C06  C05   122.58  3.000
 0CR  C08   C07  C06   118.01  3.000
 0CR  C08   C07  C02   123.71  3.000
 0CR  C06   C07  C02   118.26  3.000
 0CR  H08A  C08  H08   105.54  3.000
 0CR  H08A  C08  C09   110.69  3.000
 0CR  H08   C08  C09   108.18  3.000
 0CR  H08A  C08  C07   111.29  3.000
 0CR  H08   C08  C07   108.51  3.000
 0CR  C09   C08  C07   112.33  3.000
 0CR  C14   C09  C10   118.99  3.000
 0CR  C10   C09  C08   117.67  3.000
 0CR  C14   C09  C08   123.33  3.000
 0CR  H10   C10  C11   119.05  3.000
 0CR  H10   C10  C09   118.93  3.000
 0CR  C11   C10  C09   122.02  3.000
 0CR  O04   C11  C12   117.77  3.000
 0CR  O04   C11  C10   123.33  3.000
 0CR  C12   C11  C10   118.90  3.000
 0CR  O05   C12  C13   120.85  3.000
 0CR  C13   C12  C11   119.17  3.000
 0CR  O05   C12  C11   119.95  3.000
 0CR  H13   C13  C14   119.59  3.000
 0CR  C14   C13  C12   122.22  3.000
 0CR  H13   C13  C12   118.17  3.000
 0CR  C15   C14  C13   117.67  3.000
 0CR  C15   C14  C09   123.71  3.000
 0CR  C13   C14  C09   118.57  3.000
 0CR  H15A  C15  H15   105.32  3.000
 0CR  H15A  C15  C16   111.06  3.000
 0CR  H15   C15  C16   107.97  3.000
 0CR  C16   C15  C14   111.72  3.000
 0CR  H15A  C15  C14   111.97  3.000
 0CR  H15   C15  C14   108.49  3.000
 0CR  C21   C16  C17   118.61  3.000
 0CR  C21   C16  C15   123.68  3.000
 0CR  C17   C16  C15   117.71  3.000
 0CR  H17   C17  C18   118.08  3.000
 0CR  C18   C17  C16   122.33  3.000
 0CR  H17   C17  C16   119.57  3.000
 0CR  O07   C18  C19   120.56  3.000
 0CR  C19   C18  C17   119.01  3.000
 0CR  O07   C18  C17   120.24  3.000
 0CR  O08   C19  C20   119.58  3.000
 0CR  O08   C19  C18   121.49  3.000
 0CR  C20   C19  C18   118.88  3.000
 0CR  H20   C20  C21   119.54  3.000
 0CR  H20   C20  C19   117.98  3.000
 0CR  C21   C20  C19   122.42  3.000
 0CR  C20   C21  C16   118.70  3.000
 0CR  C16   C21  C01   123.61  3.000
 0CR  C20   C21  C01   117.66  3.000
 0CR  H22A  C22  H22   105.63  3.000
 0CR  H22A  C22  C42   110.94  3.000
 0CR  H22   C22  C42   107.98  3.000
 0CR  C42   C22  C23   112.93  3.000
 0CR  H22A  C22  C23   110.79  3.000
 0CR  H22   C22  C23   108.22  3.000
 0CR  C28   C23  C24   119.42  3.000
 0CR  C24   C23  C22   117.56  3.000
 0CR  C28   C23  C22   123.01  3.000
 0CR  H24   C24  C25   120.30  3.000
 0CR  H24   C24  C23   117.99  3.000
 0CR  C25   C24  C23   121.69  3.000
 0CR  O09   C25  C26   116.08  3.000
 0CR  O09   C25  C24   125.19  3.000
 0CR  C26   C25  C24   118.73  3.000
 0CR  O10   C26  C27   120.51  3.000
 0CR  C27   C26  C25   119.40  3.000
 0CR  O10   C26  C25   119.98  3.000
 0CR  H27   C27  C28   119.79  3.000
 0CR  C28   C27  C26   122.26  3.000
 0CR  H27   C27  C26   117.95  3.000
 0CR  C29   C28  C27   117.77  3.000
 0CR  C29   C28  C23   123.71  3.000
 0CR  C27   C28  C23   118.48  3.000
 0CR  H29A  C29  H29   105.60  3.000
 0CR  H29A  C29  C30   108.71  3.000
 0CR  H29   C29  C30   111.41  3.000
 0CR  C30   C29  C28   110.84  3.000
 0CR  H29A  C29  C28   108.65  3.000
 0CR  H29   C29  C28   111.42  3.000
 0CR  C35   C30  C31   119.20  3.000
 0CR  C35   C30  C29   123.72  3.000
 0CR  C31   C30  C29   117.05  3.000
 0CR  H31   C31  C32   119.63  3.000
 0CR  H31   C31  C30   117.86  3.000
 0CR  C32   C31  C30   122.49  3.000
 0CR  O03   C32  C33   117.39  3.000
 0CR  C33   C32  C31   118.48  3.000
 0CR  O03   C32  C31   124.11  3.000
 0CR  O11   C33  C34   118.06  3.000
 0CR  C34   C33  C32   118.74  3.000
 0CR  O11   C33  C32   123.05  3.000
 0CR  H34   C34  C35   119.24  3.000
 0CR  C35   C34  C33   122.98  3.000
 0CR  H34   C34  C33   117.77  3.000
 0CR  C36   C35  C34   118.18  3.000
 0CR  C36   C35  C30   123.79  3.000
 0CR  C34   C35  C30   118.02  3.000
 0CR  H36A  C36  H36   105.08  3.000
 0CR  H36A  C36  C37   107.97  3.000
 0CR  H36   C36  C37   110.06  3.000
 0CR  H36A  C36  C35   107.70  3.000
 0CR  H36   C36  C35   110.37  3.000
 0CR  C37   C36  C35   115.13  3.000
 0CR  C42   C37  C38   119.03  3.000
 0CR  C38   C37  C36   117.63  3.000
 0CR  C42   C37  C36   123.30  3.000
 0CR  H38   C38  C39   119.89  3.000
 0CR  H38   C38  C37   118.01  3.000
 0CR  C39   C38  C37   122.10  3.000
 0CR  O06   C39  C40   116.21  3.000
 0CR  O06   C39  C38   125.27  3.000
 0CR  C40   C39  C38   118.51  3.000
 0CR  O12   C40  C41   122.07  3.000
 0CR  O12   C40  C39   118.39  3.000
 0CR  C41   C40  C39   119.48  3.000
 0CR  H41   C41  C42   119.06  3.000
 0CR  C42   C41  C40   122.29  3.000
 0CR  H41   C41  C40   118.61  3.000
 0CR  C41   C42  C37   118.58  3.000
 0CR  C41   C42  C22   117.15  3.000
 0CR  C37   C42  C22   124.26  3.000
 0CR  H71   C46  H46   107.75  3.000
 0CR  H71   C46  O11   110.88  3.000
 0CR  H46   C46  O11   111.12  3.000
 0CR  H71   C46  C47   107.57  3.000
 0CR  O11   C46  C47   108.37  3.000
 0CR  H46   C46  C47   111.11  3.000
 0CR  H721  C47  H47   106.92  3.000
 0CR  H721  C47  O01   111.58  3.000
 0CR  H47   C47  O01   105.52  3.000
 0CR  H721  C47  C46   109.27  3.000
 0CR  O01   C47  C46   113.48  3.000
 0CR  H47   C47  C46   109.81  3.000
 0CR  H73   C52  H52   107.61  3.000
 0CR  H73   C52  O12   111.57  3.000
 0CR  H52   C52  O12   106.36  3.000
 0CR  H73   C52  C60   109.82  3.000
 0CR  O12   C52  C60   110.72  3.000
 0CR  H52   C52  C60   110.66  3.000
 0CR  H57A  C57  H57   107.76  3.000
 0CR  H57A  C57  C70   110.62  3.000
 0CR  H57   C57  C70   109.51  3.000
 0CR  C70   C57  O07   110.96  3.000
 0CR  H57A  C57  O07   111.51  3.000
 0CR  H57   C57  O07   106.32  3.000
 0CR  H74   C60  H60   107.85  3.000
 0CR  H74   C60  O04   110.28  3.000
 0CR  H60   C60  O04   111.14  3.000
 0CR  H74   C60  C52   110.13  3.000
 0CR  H60   C60  C52   110.55  3.000
 0CR  O04   C60  C52   106.92  3.000
 0CR  C47   O01  C04   120.30  3.000
 0CR  C58   O02  C05   119.31  3.000
 0CR  C51   O03  C32   118.56  3.000
 0CR  C60   O04  C11   117.07  3.000
 0CR  CT5   O05  C12   115.14  3.000
 0CR  C59   O06  C39   118.18  3.000
 0CR  C57   O07  C18   116.58  3.000
 0CR  CT3   O08  C19   115.11  3.000
 0CR  C56   O09  C25   118.12  3.000
 0CR  C70   O10  C26   117.08  3.000
 0CR  C46   O11  C33   119.69  3.000
 0CR  C52   O12  C40   116.05  3.000
 0CR  S1    C61  C67   120.11  3.000
 0CR  S1    C61  C62   118.67  3.000
 0CR  C67   C61  C62   121.22  3.000
 0CR  H62   C62  C64   119.95  3.000
 0CR  H62   C62  C61   121.04  3.000
 0CR  C64   C62  C61   119.01  3.000
 0CR  H64   C64  C65   119.62  3.000
 0CR  H64   C64  C62   119.49  3.000
 0CR  C65   C64  C62   120.89  3.000
 0CR  C68   C65  C66   120.72  3.000
 0CR  C68   C65  C64   120.15  3.000
 0CR  C66   C65  C64   119.06  3.000
 0CR  H66   C66  C67   119.39  3.000
 0CR  C67   C66  C65   120.79  3.000
 0CR  H66   C66  C65   119.82  3.000
 0CR  H67   C67  C66   119.99  3.000
 0CR  H67   C67  C61   120.98  3.000
 0CR  C66   C67  C61   119.03  3.000
 0CR  H68A  C68  H68   107.64  3.000
 0CR  H68A  C68  C69   110.07  3.000
 0CR  H68   C68  C69   109.40  3.000
 0CR  C69   C68  C65   109.15  3.000
 0CR  H68A  C68  C65   110.12  3.000
 0CR  H68   C68  C65   110.44  3.000
 0CR  H69A  C69  H69   107.96  3.000
 0CR  H69A  C69  N4    106.74  3.000
 0CR  H69   C69  N4    108.56  3.000
 0CR  H69A  C69  C68   110.77  3.000
 0CR  H69   C69  C68   110.33  3.000
 0CR  N4    C69  C68   112.31  3.000
 0CR  O14   S1   O13   118.39  3.000
 0CR  O14   S1   C61   107.89  3.000
 0CR  O13   S1   C61   109.52  3.000
 0CR  O14   S1   N1    112.98  3.000
 0CR  O13   S1   N1    105.76  3.000
 0CR  C61   S1   N1    100.88  3.000
 0CR  H70A  C70  H70   107.79  3.000
 0CR  H70A  C70  O10   111.52  3.000
 0CR  H70   C70  O10   108.11  3.000
 0CR  H70A  C70  C57   110.82  3.000
 0CR  H70   C70  C57   109.78  3.000
 0CR  O10   C70  C57   108.77  3.000
 0CR  C72   C71  C58   128.45  3.000
 0CR  C72   C71  N2    107.83  3.000
 0CR  C58   C71  N2    123.48  3.000
 0CR  H72   C72  N4    123.32  3.000
 0CR  N4    C72  C71   104.07  3.000
 0CR  H72   C72  C71   132.61  3.000
 0CR  C72   N4   C69   127.86  3.000
 0CR  C72   N4   N3    111.09  3.000
 0CR  C69   N4   N3    120.89  3.000
 0CR  HT5A  CT5  HT5   107.65  3.000
 0CR  HT5A  CT5  CN5   109.90  3.000
 0CR  HT5   CT5  CN5   110.05  3.000
 0CR  CN5   CT5  O05   108.94  3.000
 0CR  HT5A  CT5  O05   109.84  3.000
 0CR  HT5   CT5  O05   110.45  3.000
 0CR  NN7   CN5  CN6   107.65  3.000
 0CR  NN7   CN5  CT5   123.38  3.000
 0CR  CN6   CN5  CT5   128.91  3.000
 0CR  HN6   CN6  NN9   123.35  3.000
 0CR  NN9   CN6  CN5   104.33  3.000
 0CR  HN6   CN6  CN5   132.32  3.000
 0CR  NN8   NN7  CN5   109.19  3.000
 0CR  NN9   NN8  NN7   108.02  3.000
 0CR  CI5   NN9  NN8   121.12  3.000
 0CR  CI5   NN9  CN6   128.07  3.000
 0CR  NN8   NN9  CN6   110.81  3.000
 0CR  HI5A  CI5  HI5   108.09  3.000
 0CR  HI5A  CI5  CI6   110.96  3.000
 0CR  HI5   CI5  CI6   111.09  3.000
 0CR  CI6   CI5  NN9   111.81  3.000
 0CR  HI5A  CI5  NN9   106.35  3.000
 0CR  HI5   CI5  NN9   108.35  3.000
 0CR  HI6A  CI6  HI6   105.65  3.000
 0CR  HI6A  CI6  CO5   108.58  3.000
 0CR  HI6   CI6  CO5   110.79  3.000
 0CR  CO5   CI6  CI5   113.57  3.000
 0CR  HI6A  CI6  CI5   107.08  3.000
 0CR  HI6   CI6  CI5   110.76  3.000
 0CR  O52   CO5  O51   126.94  3.000
 0CR  O52   CO5  CI6   116.33  3.000
 0CR  O51   CO5  CI6   116.72  3.000
 0CR  CI4   CO3  O32   115.40  3.000
 0CR  CI4   CO3  O31   117.38  3.000
 0CR  O32   CO3  O31   127.22  3.000
 0CR  HI4A  CI4  HI4   105.55  3.000
 0CR  HI4A  CI4  CI3   109.01  3.000
 0CR  HI4   CI4  CI3   109.40  3.000
 0CR  HI4A  CI4  CO3   108.46  3.000
 0CR  HI4   CI4  CO3   108.56  3.000
 0CR  CI3   CI4  CO3   115.41  3.000
 0CR  CN3   NN4  NN5   109.13  3.000
 0CR  NN6   NN5  NN4   108.12  3.000
 0CR  CN4   NN6  NN5   110.71  3.000
 0CR  CN4   NN6  CI3   127.21  3.000
 0CR  NN5   NN6  CI3   120.91  3.000
 0CR  HT3A  CT3  HT3   108.23  3.000
 0CR  HT3A  CT3  CN3   110.24  3.000
 0CR  HT3   CT3  CN3   111.20  3.000
 0CR  HT3A  CT3  O08   110.42  3.000
 0CR  HT3   CT3  O08   105.28  3.000
 0CR  CN3   CT3  O08   111.32  3.000
 0CR  CN4   CN3  CT3   128.29  3.000
 0CR  CN4   CN3  NN4   107.60  3.000
 0CR  CT3   CN3  NN4   123.33  3.000
 0CR  HN4   CN4  CN3   132.40  3.000
 0CR  HN4   CN4  NN6   123.15  3.000
 0CR  CN3   CN4  NN6   104.44  3.000
 0CR  H58A  C58  H58   107.30  3.000
 0CR  H58A  C58  C71   109.51  3.000
 0CR  H58   C58  C71   111.65  3.000
 0CR  C71   C58  O02   107.53  3.000
 0CR  H58A  C58  O02   109.25  3.000
 0CR  H58   C58  O02   111.58  3.000
 0CR  HI3A  CI3  HI3   107.99  3.000
 0CR  HI3A  CI3  NN6   107.42  3.000
 0CR  HI3   CI3  NN6   107.84  3.000
 0CR  NN6   CI3  CI4   109.53  3.000
 0CR  HI3A  CI3  CI4   112.03  3.000
 0CR  HI3   CI3  CI4   111.85  3.000
 0CR  H51B  C51  H51A  108.95  3.000
 0CR  H51B  C51  H51   108.74  3.000
 0CR  H51A  C51  H51   108.74  3.000
 0CR  H51B  C51  O03   111.96  3.000
 0CR  H51A  C51  O03   111.92  3.000
 0CR  H51   C51  O03   106.41  3.000
 0CR  H56B  C56  H56A  108.63  3.000
 0CR  H56B  C56  H56   108.46  3.000
 0CR  H56A  C56  H56   109.04  3.000
 0CR  H56B  C56  O09   112.12  3.000
 0CR  H56A  C56  O09   111.91  3.000
 0CR  H56   C56  O09   106.57  3.000
 0CR  H59B  C59  H59A  108.91  3.000
 0CR  H59B  C59  H59   108.66  3.000
 0CR  H59A  C59  H59   108.80  3.000
 0CR  H59B  C59  O06   111.77  3.000
 0CR  H59A  C59  O06   112.00  3.000
 0CR  H59   C59  O06   106.60  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0CR  CONST_01   N4   C72  C71  N2      0.00   0.0  0
 0CR  CONST_02   C72  N4   N3   N2      0.00   0.0  0
 0CR  CONST_03   C72  C71  N2   N3      0.00   0.0  0
 0CR  CONST_04   C71  C72  N4   N3      0.00   0.0  0
 0CR  CONST_05   C05  C04  C03  C02     0.00   0.0  0
 0CR  CONST_06   C05  C06  C07  C02     0.00   0.0  0
 0CR  CONST_07   C06  C07  C02  C03     0.00   0.0  0
 0CR  CONST_08   C06  C05  C04  C03     0.00   0.0  0
 0CR  CONST_09   C07  C02  C03  C04     0.00   0.0  0
 0CR  CONST_10   C07  C06  C05  C04     0.00   0.0  0
 0CR  CONST_11   C12  C13  C14  C09     0.00   0.0  0
 0CR  CONST_12   C12  C11  C10  C09     0.00   0.0  0
 0CR  CONST_13   C13  C14  C09  C10     0.00   0.0  0
 0CR  CONST_14   C13  C12  C11  C10     0.00   0.0  0
 0CR  CONST_15   C14  C09  C10  C11     0.00   0.0  0
 0CR  CONST_16   C14  C13  C12  C11     0.00   0.0  0
 0CR  CONST_17   C19  C18  C17  C16     0.00   0.0  0
 0CR  CONST_18   C19  C20  C21  C16     0.00   0.0  0
 0CR  CONST_19   C20  C21  C16  C17     0.00   0.0  0
 0CR  CONST_20   C20  C19  C18  C17     0.00   0.0  0
 0CR  CONST_21   C21  C16  C17  C18     0.00   0.0  0
 0CR  CONST_22   C21  C20  C19  C18     0.00   0.0  0
 0CR  CONST_23   C26  C27  C28  C23     0.00   0.0  0
 0CR  CONST_24   C26  C25  C24  C23     0.00   0.0  0
 0CR  CONST_25   C27  C28  C23  C24     0.00   0.0  0
 0CR  CONST_26   C27  C26  C25  C24     0.00   0.0  0
 0CR  CONST_27   C28  C23  C24  C25     0.00   0.0  0
 0CR  CONST_28   C28  C27  C26  C25     0.00   0.0  0
 0CR  CONST_29   C33  C32  C31  C30     0.00   0.0  0
 0CR  CONST_30   C33  C34  C35  C30     0.00   0.0  0
 0CR  CONST_31   C34  C35  C30  C31     0.00   0.0  0
 0CR  CONST_32   C34  C33  C32  C31     0.00   0.0  0
 0CR  CONST_33   C35  C30  C31  C32     0.00   0.0  0
 0CR  CONST_34   C35  C34  C33  C32     0.00   0.0  0
 0CR  CONST_35   C40  C41  C42  C37     0.00   0.0  0
 0CR  CONST_36   C40  C39  C38  C37     0.00   0.0  0
 0CR  CONST_37   C41  C42  C37  C38     0.00   0.0  0
 0CR  CONST_38   C41  C40  C39  C38     0.00   0.0  0
 0CR  CONST_39   C42  C37  C38  C39     0.00   0.0  0
 0CR  CONST_40   C42  C41  C40  C39     0.00   0.0  0
 0CR  CONST_41   C65  C66  C67  C61     0.00   0.0  0
 0CR  CONST_42   C65  C64  C62  C61     0.00   0.0  0
 0CR  CONST_43   C66  C67  C61  C62     0.00   0.0  0
 0CR  CONST_44   C66  C65  C64  C62     0.00   0.0  0
 0CR  CONST_45   C67  C61  C62  C64     0.00   0.0  0
 0CR  CONST_46   C67  C66  C65  C64     0.00   0.0  0
 0CR  CONST_47   N4   N3   N2   C71     0.00   0.0  0
 0CR  CONST_48   NN8  NN9  CN6  CN5     0.00   0.0  0
 0CR  CONST_49   NN9  NN8  NN7  CN5     0.00   0.0  0
 0CR  CONST_50   NN8  NN7  CN5  CN6     0.00   0.0  0
 0CR  CONST_51   NN7  NN8  NN9  CN6     0.00   0.0  0
 0CR  CONST_52   NN9  CN6  CN5  NN7     0.00   0.0  0
 0CR  CONST_53   CN4  NN6  NN5  NN4     0.00   0.0  0
 0CR  CONST_54   NN6  CN4  CN3  NN4     0.00   0.0  0
 0CR  CONST_55   CN4  CN3  NN4  NN5     0.00   0.0  0
 0CR  CONST_56   CN3  CN4  NN6  NN5     0.00   0.0  0
 0CR  CONST_57   CN3  NN4  NN5  NN6     0.00   0.0  0
 0CR  CONST_58   C69  N4   N3   N2    180.00   0.0  0
 0CR  CONST_59   C58  C71  N2   N3    180.00   0.0  0
 0CR  CONST_60   O02  C05  C04  C03   180.00   0.0  0
 0CR  CONST_61   O02  C05  C06  C07   180.00   0.0  0
 0CR  CONST_62   O05  C12  C11  C10   180.00   0.0  0
 0CR  CONST_63   O05  C12  C13  C14   180.00   0.0  0
 0CR  CONST_64   O08  C19  C18  C17   180.00   0.0  0
 0CR  CONST_65   O08  C19  C20  C21   180.00   0.0  0
 0CR  CONST_66   O09  C25  C24  C23   180.00   0.0  0
 0CR  CONST_67   O09  C25  C26  C27   180.00   0.0  0
 0CR  CONST_68   O03  C32  C31  C30   180.00   0.0  0
 0CR  CONST_69   O03  C32  C33  C34   180.00   0.0  0
 0CR  CONST_70   O06  C39  C38  C37   180.00   0.0  0
 0CR  CONST_71   O06  C39  C40  C41   180.00   0.0  0
 0CR  CONST_72   N4   C72  C71  C58   180.00   0.0  0
 0CR  CONST_73   O02  C05  C04  O01     0.00   0.0  0
 0CR  CONST_74   O11  C33  C32  O03     0.00   0.0  0
 0CR  CONST_75   O05  C12  C11  O04     0.00   0.0  0
 0CR  CONST_76   O12  C40  C39  O06     0.00   0.0  0
 0CR  CONST_77   O08  C19  C18  O07     0.00   0.0  0
 0CR  CONST_78   O10  C26  C25  O09     0.00   0.0  0
 0CR  CONST_79   C68  C65  C64  C62   180.00   0.0  0
 0CR  CONST_80   S1   C61  C62  C64   180.00   0.0  0
 0CR  CONST_81   S1   C61  C67  C66   180.00   0.0  0
 0CR  CONST_82   C68  C65  C66  C67   180.00   0.0  0
 0CR  CONST_83   C71  C72  N4   C69   180.00   0.0  0
 0CR  CONST_84   NN9  CN6  CN5  CT5   180.00   0.0  0
 0CR  CONST_85   NN8  NN7  CN5  CT5   180.00   0.0  0
 0CR  CONST_86   CI5  NN9  CN6  CN5   180.00   0.0  0
 0CR  CONST_87   CI5  NN9  NN8  NN7   180.00   0.0  0
 0CR  CONST_88   NN4  NN5  NN6  CI3   180.00   0.0  0
 0CR  CONST_89   CN3  CN4  NN6  CI3   180.00   0.0  0
 0CR  CONST_90   CT3  CN3  NN4  NN5   180.00   0.0  0
 0CR  CONST_91   CT3  CN3  CN4  NN6   180.00   0.0  0
 0CR  CONST_92   H72  C72  C71  N2    180.00   0.0  0
 0CR  CONST_93   H20  C20  C21  C01     0.00   0.0  0
 0CR  CONST_94   H03  C03  C02  C01     0.00   0.0  0
 0CR  CONST_95   H06  C06  C07  C02   180.00   0.0  0
 0CR  CONST_96   H10  C10  C09  C08     0.00   0.0  0
 0CR  CONST_97   H13  C13  C14  C09   180.00   0.0  0
 0CR  CONST_98   H17  C17  C16  C15     0.00   0.0  0
 0CR  CONST_99   H24  C24  C23  C22     0.00   0.0  0
 0CR  CONST_100  H41  C41  C42  C22     0.00   0.0  0
 0CR  CONST_101  H27  C27  C28  C23   180.00   0.0  0
 0CR  CONST_102  H31  C31  C30  C29     0.00   0.0  0
 0CR  CONST_103  H34  C34  C35  C30   180.00   0.0  0
 0CR  CONST_104  H38  C38  C37  C36     0.00   0.0  0
 0CR  CONST_105  H66  C66  C67  C61   180.00   0.0  0
 0CR  CONST_106  H64  C64  C62  C61   180.00   0.0  0
 0CR  CONST_107  H67  C67  C61  C62   180.00   0.0  0
 0CR  CONST_108  H62  C62  C64  C65   180.00   0.0  0
 0CR  CONST_109  HN6  CN6  CN5  NN7   180.00   0.0  0
 0CR  CONST_110  HN4  CN4  CN3  NN4   180.00   0.0  0
 0CR  Var_01     C20  C21  C01  C02   -86.58  30.0  1
 0CR  Var_02     C09  C08  C07  C02    92.73  30.0  1
 0CR  Var_03     C21  C01  C02  C03    83.03  30.0  1
 0CR  Var_04     C46  C47  O01  C04   -78.05  30.0  1
 0CR  Var_05     C14  C09  C08  C07   -99.05  30.0  1
 0CR  Var_06     C16  C15  C14  C09    91.77  30.0  1
 0CR  Var_07     C52  C60  O04  C11  -150.22  30.0  1
 0CR  Var_08     C17  C16  C15  C14    84.66  30.0  1
 0CR  Var_09     C70  C57  O07  C18    84.64  30.0  1
 0CR  Var_10     C37  C42  C22  C23   -92.34  30.0  1
 0CR  Var_11     C30  C29  C28  C23   -96.74  30.0  1
 0CR  Var_12     C42  C22  C23  C24   -81.72  30.0  1
 0CR  Var_13     C57  C70  O10  C26   107.49  30.0  1
 0CR  Var_14     C31  C30  C29  C28   -86.68  30.0  1
 0CR  Var_15     C37  C36  C35  C30   -98.03  30.0  1
 0CR  Var_16     C47  C46  O11  C33   148.24  30.0  1
 0CR  Var_17     C42  C37  C36  C35    91.99  30.0  1
 0CR  Var_18     C60  C52  O12  C40   -75.25  30.0  1
 0CR  Var_19     O11  C46  C47  O01   -68.37  30.0  1
 0CR  Var_20     O12  C52  C60  O04   175.79  30.0  1
 0CR  Var_21     O10  C70  C57  O07   169.33  30.0  1
 0CR  Var_22     C67  C61  S1   N1    109.59  30.0  2
 0CR  Var_23     O02  C58  C71  N2   -123.62  30.0  2
 0CR  Var_24     C68  C69  N4   N3   -128.28  30.0  2
 0CR  Var_25     C71  C58  O02  C05  -135.56  30.0  1
 0CR  Var_26     CN5  CT5  O05  C12  -150.26  30.0  1
 0CR  Var_27     CN3  CT3  O08  C19    45.44  30.0  3
 0CR  Var_28     CN6  CN5  CT5  O05    77.41  30.0  2
 0CR  Var_29     NN4  CN3  CT3  O08    79.25  30.0  2
 0CR  Var_30     C69  C68  C65  C64   -90.01  30.0  2
 0CR  Var_31     N4   C69  C68  C65   177.99  30.0  2
 0CR  Var_32     CI6  CI5  NN9  CN6   -52.26  30.0  1
 0CR  Var_33     NN5  NN6  CI3  CI4   -91.07  30.0  1
 0CR  Var_34     CO5  CI6  CI5  NN9   -60.83  30.0  1
 0CR  Var_35     NN6  CI3  CI4  CO3  -179.90  30.0  1
 0CR  Var_36     H56  C56  O09  C25  -179.99  30.0  3
 0CR  Var_37     H51  C51  O03  C32   177.49  30.0  3
 0CR  Var_38     H59  C59  O06  C39  -178.83  30.0  3
 0CR  Var_39     HN1  N1   S1   C61   161.97  30.0  3
 0CR  Var_40     O51  CO5  CI6  CI5   -34.18  30.0  3
 0CR  Var_41     CI3  CI4  CO3  O31    -3.22  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0CR  plan-1   C01  0.020
 0CR  plan-1   C02  0.020
 0CR  plan-1   C03  0.020
 0CR  plan-1   C04  0.020
 0CR  plan-1   C05  0.020
 0CR  plan-1   C06  0.020
 0CR  plan-1   C07  0.020
 0CR  plan-1   C08  0.020
 0CR  plan-1   O01  0.020
 0CR  plan-1   O02  0.020
 0CR  plan-1   H03  0.020
 0CR  plan-1   H06  0.020
 0CR  plan-2   C61  0.020
 0CR  plan-2   C62  0.020
 0CR  plan-2   C64  0.020
 0CR  plan-2   C65  0.020
 0CR  plan-2   C66  0.020
 0CR  plan-2   C67  0.020
 0CR  plan-2   C68  0.020
 0CR  plan-2   S1   0.020
 0CR  plan-2   H62  0.020
 0CR  plan-2   H64  0.020
 0CR  plan-2   H66  0.020
 0CR  plan-2   H67  0.020
 0CR  plan-3   CI6  0.020
 0CR  plan-3   CO5  0.020
 0CR  plan-3   O51  0.020
 0CR  plan-3   O52  0.020
 0CR  plan-4   CO3  0.020
 0CR  plan-4   O31  0.020
 0CR  plan-4   O32  0.020
 0CR  plan-4   CI4  0.020
 0CR  plan-5   C08  0.020
 0CR  plan-5   C09  0.020
 0CR  plan-5   C10  0.020
 0CR  plan-5   C11  0.020
 0CR  plan-5   C12  0.020
 0CR  plan-5   C13  0.020
 0CR  plan-5   C14  0.020
 0CR  plan-5   C15  0.020
 0CR  plan-5   O04  0.020
 0CR  plan-5   O05  0.020
 0CR  plan-5   H10  0.020
 0CR  plan-5   H13  0.020
 0CR  plan-6   C01  0.020
 0CR  plan-6   C15  0.020
 0CR  plan-6   C16  0.020
 0CR  plan-6   C17  0.020
 0CR  plan-6   C18  0.020
 0CR  plan-6   C19  0.020
 0CR  plan-6   C20  0.020
 0CR  plan-6   C21  0.020
 0CR  plan-6   O07  0.020
 0CR  plan-6   O08  0.020
 0CR  plan-6   H17  0.020
 0CR  plan-6   H20  0.020
 0CR  plan-7   C22  0.020
 0CR  plan-7   C23  0.020
 0CR  plan-7   C24  0.020
 0CR  plan-7   C25  0.020
 0CR  plan-7   C26  0.020
 0CR  plan-7   C27  0.020
 0CR  plan-7   C28  0.020
 0CR  plan-7   C29  0.020
 0CR  plan-7   O09  0.020
 0CR  plan-7   O10  0.020
 0CR  plan-7   H24  0.020
 0CR  plan-7   H27  0.020
 0CR  plan-8   C29  0.020
 0CR  plan-8   C30  0.020
 0CR  plan-8   C31  0.020
 0CR  plan-8   C32  0.020
 0CR  plan-8   C33  0.020
 0CR  plan-8   C34  0.020
 0CR  plan-8   C35  0.020
 0CR  plan-8   C36  0.020
 0CR  plan-8   O03  0.020
 0CR  plan-8   O11  0.020
 0CR  plan-8   H31  0.020
 0CR  plan-8   H34  0.020
 0CR  plan-9   C22  0.020
 0CR  plan-9   C36  0.020
 0CR  plan-9   C37  0.020
 0CR  plan-9   C38  0.020
 0CR  plan-9   C39  0.020
 0CR  plan-9   C40  0.020
 0CR  plan-9   C41  0.020
 0CR  plan-9   C42  0.020
 0CR  plan-9   O06  0.020
 0CR  plan-9   O12  0.020
 0CR  plan-9   H38  0.020
 0CR  plan-9   H41  0.020
 0CR  plan-10  N2   0.020
 0CR  plan-10  N3   0.020
 0CR  plan-10  C69  0.020
 0CR  plan-10  C71  0.020
 0CR  plan-10  C72  0.020
 0CR  plan-10  N4   0.020
 0CR  plan-10  H72  0.020
 0CR  plan-10  C58  0.020
 0CR  plan-11  CT5  0.020
 0CR  plan-11  CN5  0.020
 0CR  plan-11  CN6  0.020
 0CR  plan-11  NN7  0.020
 0CR  plan-11  NN8  0.020
 0CR  plan-11  NN9  0.020
 0CR  plan-11  CI5  0.020
 0CR  plan-11  HN6  0.020
 0CR  plan-12  NN4  0.020
 0CR  plan-12  NN5  0.020
 0CR  plan-12  NN6  0.020
 0CR  plan-12  CT3  0.020
 0CR  plan-12  CN3  0.020
 0CR  plan-12  CN4  0.020
 0CR  plan-12  HN4  0.020
 0CR  plan-12  CI3  0.020

