# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 23:30:03 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: [(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2onc(c2)c3ccccc3O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
#
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
 62S  62S  "[(2~{S})-3-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-[[3-(2-hydroxyphenyl)-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid"  ligand  76  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_62S
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
 62S  C15   C  CH1    0  -0.388  21.0776   2.5141  2.5557
 62S  C17   C  CR5    0   0.441  23.5656   2.1167  2.0258
 62S  C22   C  CR6    0  -0.054  26.9637   1.0514  2.7353
 62S  C24   C  CR16   0  -0.332  28.5333  -0.7845  2.7081
 62S  C26   C  CR16   0  -0.266  29.3463   1.4621  2.9676
 62S  C01   C  CR6    0   0.146  15.4296   2.5380  2.9741
 62S  C02   C  CR16   0  -0.326  15.0960   2.0779  4.2453
 62S  C03   C  CR16   0  -0.236  14.4431   0.8637  4.4199
 62S  C04   C  CR16   0  -0.274  14.1215   0.0805  3.3208
 62S  C05   C  CR16   0  -0.238  14.4573   0.5230  2.0466
 62S  C06   C  CR16   0  -0.307  15.1021   1.7399  1.8773
 62S  C08   C  CH2    0  -0.414  17.5342   3.7362  2.2159
 62S  C09   C  CH1    0  -0.330  18.2524   5.0751  2.0982
 62S  C14   C  CH2    0  -0.741  20.8477   3.9996  2.8078
 62S  C16   C  CH2    0  -0.552  22.1827   2.2517  1.4987
 62S  C18   C  CR15   0  -0.521  24.5188   1.1767  1.8218
 62S  C19   C  CR5    0   0.222  25.6153   1.6177  2.6102
 62S  C23   C  CR6    0   0.297  27.2140  -0.3289  2.6565
 62S  C25   C  CR16   0  -0.244  29.5877   0.0973  2.8577
 62S  C27   C  CR16   0  -0.284  28.0450   1.9229  2.9030
 62S  C29   C  C      0   0.567  21.3904   1.7533  3.8392
 62S  C32   C  CH1    0  -0.197  21.8853  -0.4813  4.7338
 62S  C33   C  C      0   0.601  23.4035  -0.5839  4.6041
 62S  C36   C  CH2    0  -0.546  21.2158  -1.8510  4.6104
 62S  C37   C  CR6    0   0.145  19.7384  -1.7555  4.8696
 62S  C38   C  CR16   0  -0.311  18.8358  -1.5461  3.8296
 62S  C39   C  CR16   0  -0.238  17.4771  -1.4124  4.0840
 62S  C40   C  CR16   0  -0.268  17.0010  -1.4938  5.3855
 62S  C41   C  CR16   0  -0.237  17.8908  -1.7061  6.4303
 62S  C42   C  CR16   0  -0.303  19.2489  -1.8314  6.1716
 62S  N10   N  NH2    0  -0.818  17.5328   5.9781  1.2040
 62S  N20   N  N      0  -0.180  25.3118   2.7254  3.2348
 62S  N31   N  NH1    0  -0.627  21.4187   0.4093  3.6963
 62S  O21   O  O      0  -0.338  24.0421   3.0414  2.8651
 62S  O28   O  OH1    0  -0.665  26.2601  -1.2592  2.4985
 62S  O30   O  O      0  -0.467  21.6094   2.2975  4.9079
 62S  P11   P  P      0   1.198  19.9823   4.9071  1.4350
 62S  H151  H  HCH1   0   0.285  20.1626   2.0799  2.1406
 62S  H241  H  HCR6   0   0.258  28.7152  -1.8498  2.6382
 62S  H261  H  HCR6   0   0.253  30.1644   2.1595  3.0869
 62S  H021  H  HCR6   0   0.243  15.3414   2.6821  5.1112
 62S  H031  H  HCR6   0   0.252  14.1863   0.5306  5.4177
 62S  H041  H  HCR6   0   0.250  13.6141  -0.8664  3.4542
 62S  H051  H  HCR6   0   0.249  14.2091  -0.0790  1.1815
 62S  H061  H  HCR6   0   0.244  15.3458   2.0798  0.8771
 62S  H072  H  HCH2   0   0.234  16.1522   4.3965  3.7340
 62S  H071  H  HCH2   0   0.237  15.5099   4.4735  2.1047
 62S  H081  H  HCH2   0   0.215  17.4980   3.2565  1.2344
 62S  H082  H  HCH2   0   0.226  18.1095   3.0730  2.8693
 62S  H091  H  HCH1   0   0.198  18.3538   5.4882  3.1174
 62S  H142  H  HCH2   0   0.251  21.7969   4.5054  2.9962
 62S  H141  H  HCH2   0   0.256  20.2550   4.1387  3.7157
 62S  H161  H  HCH2   0   0.296  22.1345   3.0510  0.7581
 62S  H162  H  HCH2   0   0.277  21.9706   1.3328  0.9509
 62S  H181  H  HCR5   0   0.282  24.4523   0.3123  1.1848
 62S  H251  H  HCR6   0   0.257  30.6003  -0.2834  2.8952
 62S  H271  H  HCR6   0   0.257  27.8528   2.9866  2.9565
 62S  H321  H  HCH1   0   0.292  21.6211  -0.0471  5.6995
 62S  H362  H  HCH2   0   0.273  21.6793  -2.5269  5.3323
 62S  H361  H  HCH2   0   0.266  21.4099  -2.2631  3.6177
 62S  H381  H  HCR6   0   0.247  19.1973  -1.4919  2.8093
 62S  H391  H  HCR6   0   0.254  16.7881  -1.2425  3.2661
 62S  H401  H  HCR6   0   0.251  15.9418  -1.3937  5.5828
 62S  H411  H  HCR6   0   0.251  17.5275  -1.7752  7.4478
 62S  H421  H  HCR6   0   0.246  19.9384  -1.9954  6.9921
 62S  H101  H  HNH2   0   0.342  16.6800   6.2964  1.6473
 62S  H1    H  HNH2   0   0.335  18.0908   6.8118  1.0651
 62S  H311  H  HNH1   0   0.408  21.2923   0.0140  2.7763
 62S  H352  H  HNH2   0   0.413  25.1189   0.1666  5.4123
 62S  H351  H  HNH2   0   0.416  23.6696   0.7123  6.1627
 62S  H281  H  HOH1   0   0.485  25.4184  -1.0816  2.9816
 62S  N35   N  NH2    0  -0.787  24.1123   0.1316  5.4703
 62S  O12   O  O      0  -0.804  20.5502   6.3124  1.3658
 62S  O13   O  OP    -1  -0.801  19.9608   4.0535  0.1800
 62S  O34   O  O      0  -0.514  23.9019  -1.2644  3.7079
 62S  C07   C  CH2    0  -0.509  16.1151   3.8623  2.7803

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
 62S  O13  P11   deloc     1.518  0.020  1.518
 62S  N10  C09   single    1.460  0.020  1.460
 62S  O12  P11   deloc     1.517  0.020  1.517
 62S  P11  C09   single    1.860  0.020  1.860
 62S  P11  C14   single    1.859  0.020  1.859
 62S  C16  C17   single    1.486  0.020  1.486
 62S  C16  C15   single    1.552  0.020  1.552
 62S  C18  C17   aromatic  1.354  0.020  1.354
 62S  C18  C19   aromatic  1.421  0.020  1.421
 62S  O28  C23   single    1.342  0.020  1.342
 62S  C09  C08   single    1.524  0.020  1.524
 62S  C17  O21   aromatic  1.337  0.020  1.337
 62S  C06  C05   aromatic  1.388  0.020  1.388
 62S  C06  C01   aromatic  1.395  0.020  1.395
 62S  C23  C24   aromatic  1.397  0.020  1.397
 62S  C23  C22   aromatic  1.405  0.020  1.405
 62S  C08  C07   single    1.532  0.020  1.532
 62S  C24  C25   aromatic  1.383  0.020  1.383
 62S  C19  C22   single    1.468  0.020  1.468
 62S  C19  N20   aromatic  1.307  0.020  1.307
 62S  C22  C27   aromatic  1.399  0.020  1.399
 62S  C07  C01   single    1.504  0.020  1.504
 62S  C05  C04   aromatic  1.390  0.020  1.390
 62S  C25  C26   aromatic  1.390  0.020  1.390
 62S  C39  C38   aromatic  1.389  0.020  1.389
 62S  C39  C40   aromatic  1.388  0.020  1.388
 62S  C27  C26   aromatic  1.382  0.020  1.382
 62S  O21  N20   aromatic  1.360  0.020  1.360
 62S  C15  C14   single    1.524  0.020  1.524
 62S  C15  C29   single    1.525  0.020  1.525
 62S  C01  C02   aromatic  1.392  0.020  1.392
 62S  C38  C37   aromatic  1.393  0.020  1.393
 62S  O34  C33   double    1.231  0.020  1.231
 62S  N31  C29   single    1.352  0.020  1.352
 62S  N31  C32   single    1.445  0.020  1.445
 62S  C40  C41   aromatic  1.389  0.020  1.389
 62S  C04  C03   aromatic  1.387  0.020  1.387
 62S  C29  O30   double    1.219  0.020  1.219
 62S  C37  C36   single    1.503  0.020  1.503
 62S  C37  C42   aromatic  1.393  0.020  1.393
 62S  C02  C03   aromatic  1.390  0.020  1.390
 62S  C36  C32   single    1.530  0.020  1.530
 62S  C33  C32   single    1.527  0.020  1.527
 62S  C33  N35   single    1.328  0.020  1.328
 62S  C41  C42   aromatic  1.388  0.020  1.388
 62S  C15  H151  single    0.970  0.020  1.090
 62S  C24  H241  single    0.930  0.020  1.080
 62S  C26  H261  single    0.930  0.020  1.080
 62S  C02  H021  single    0.930  0.020  1.080
 62S  C03  H031  single    0.930  0.020  1.080
 62S  C04  H041  single    0.930  0.020  1.080
 62S  C05  H051  single    0.930  0.020  1.080
 62S  C06  H061  single    0.930  0.020  1.080
 62S  C07  H072  single    0.970  0.020  1.090
 62S  C07  H071  single    0.970  0.020  1.090
 62S  C08  H081  single    0.970  0.020  1.090
 62S  C08  H082  single    0.970  0.020  1.090
 62S  C09  H091  single    0.970  0.020  1.090
 62S  C14  H142  single    0.970  0.020  1.090
 62S  C14  H141  single    0.970  0.020  1.090
 62S  C16  H161  single    0.970  0.020  1.090
 62S  C16  H162  single    0.970  0.020  1.090
 62S  C18  H181  single    0.930  0.020  1.080
 62S  C25  H251  single    0.930  0.020  1.080
 62S  C27  H271  single    0.930  0.020  1.080
 62S  C32  H321  single    0.970  0.020  1.090
 62S  C36  H362  single    0.970  0.020  1.090
 62S  C36  H361  single    0.970  0.020  1.090
 62S  C38  H381  single    0.930  0.020  1.080
 62S  C39  H391  single    0.930  0.020  1.080
 62S  C40  H401  single    0.930  0.020  1.080
 62S  C41  H411  single    0.930  0.020  1.080
 62S  C42  H421  single    0.930  0.020  1.080
 62S  N10  H101  single    0.890  0.020  1.040
 62S  N10  H1    single    0.890  0.020  1.040
 62S  N31  H311  single    0.860  0.020  1.020
 62S  N35  H352  single    0.860  0.020  1.020
 62S  N35  H351  single    0.860  0.020  1.020
 62S  O28  H281  single    0.850  0.020  0.980

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
 62S  H151  C15  C29   107.03  3.000
 62S  H151  C15  C16   105.66  3.000
 62S  C29   C15  C16   110.06  3.000
 62S  H151  C15  C14   108.86  3.000
 62S  C29   C15  C14   112.21  3.000
 62S  C16   C15  C14   112.64  3.000
 62S  O21   C17  C18   108.90  3.000
 62S  O21   C17  C16   119.45  3.000
 62S  C18   C17  C16   131.65  3.000
 62S  C27   C22  C23   118.75  3.000
 62S  C27   C22  C19   118.68  3.000
 62S  C23   C22  C19   122.54  3.000
 62S  H241  C24  C25   120.41  3.000
 62S  H241  C24  C23   118.50  3.000
 62S  C25   C24  C23   121.08  3.000
 62S  H261  C26  C27   120.16  3.000
 62S  H261  C26  C25   120.69  3.000
 62S  C27   C26  C25   119.15  3.000
 62S  C07   C01  C06   120.62  3.000
 62S  C07   C01  C02   121.19  3.000
 62S  C06   C01  C02   118.19  3.000
 62S  H021  C02  C03   119.54  3.000
 62S  H021  C02  C01   119.40  3.000
 62S  C03   C02  C01   121.06  3.000
 62S  H031  C03  C04   120.09  3.000
 62S  H031  C03  C02   119.74  3.000
 62S  C04   C03  C02   120.17  3.000
 62S  H041  C04  C05   120.31  3.000
 62S  H041  C04  C03   120.32  3.000
 62S  C05   C04  C03   119.37  3.000
 62S  H051  C05  C06   119.78  3.000
 62S  H051  C05  C04   120.00  3.000
 62S  C06   C05  C04   120.22  3.000
 62S  H061  C06  C05   119.47  3.000
 62S  H061  C06  C01   119.54  3.000
 62S  C05   C06  C01   120.98  3.000
 62S  H082  C08  H081  106.71  3.000
 62S  H082  C08  C09   109.31  3.000
 62S  H081  C08  C09   109.38  3.000
 62S  H082  C08  C07   108.47  3.000
 62S  H081  C08  C07   109.64  3.000
 62S  C09   C08  C07   113.12  3.000
 62S  H091  C09  P11   106.11  3.000
 62S  H091  C09  N10   112.27  3.000
 62S  P11   C09  N10   107.21  3.000
 62S  H091  C09  C08   107.50  3.000
 62S  P11   C09  C08   112.74  3.000
 62S  N10   C09  C08   110.99  3.000
 62S  H141  C14  H142  105.61  3.000
 62S  H141  C14  P11   107.39  3.000
 62S  H142  C14  P11   107.81  3.000
 62S  H141  C14  C15   110.07  3.000
 62S  H142  C14  C15   110.42  3.000
 62S  P11   C14  C15   115.07  3.000
 62S  H162  C16  H161  105.53  3.000
 62S  H162  C16  C17   106.42  3.000
 62S  H161  C16  C17   110.40  3.000
 62S  H162  C16  C15   110.25  3.000
 62S  H161  C16  C15   107.88  3.000
 62S  C17   C16  C15   115.88  3.000
 62S  H181  C18  C19   128.73  3.000
 62S  H181  C18  C17   127.12  3.000
 62S  C19   C18  C17   104.13  3.000
 62S  N20   C19  C18   110.42  3.000
 62S  N20   C19  C22   119.96  3.000
 62S  C18   C19  C22   129.54  3.000
 62S  O28   C23  C24   116.72  3.000
 62S  C24   C23  C22   119.13  3.000
 62S  O28   C23  C22   124.13  3.000
 62S  H251  C25  C26   120.32  3.000
 62S  H251  C25  C24   119.53  3.000
 62S  C26   C25  C24   120.15  3.000
 62S  H271  C27  C26   119.51  3.000
 62S  H271  C27  C22   118.75  3.000
 62S  C26   C27  C22   121.72  3.000
 62S  O30   C29  N31   122.19  3.000
 62S  O30   C29  C15   123.51  3.000
 62S  N31   C29  C15   114.30  3.000
 62S  H321  C32  N31   108.18  3.000
 62S  H321  C32  C36   108.77  3.000
 62S  N31   C32  C36   110.65  3.000
 62S  H321  C32  C33   110.04  3.000
 62S  C36   C32  C33   111.60  3.000
 62S  N31   C32  C33   107.55  3.000
 62S  O34   C33  N35   123.82  3.000
 62S  N35   C33  C32   116.03  3.000
 62S  O34   C33  C32   120.11  3.000
 62S  H361  C36  H362  106.96  3.000
 62S  H361  C36  C37   110.82  3.000
 62S  H362  C36  C37   110.03  3.000
 62S  H361  C36  C32   109.48  3.000
 62S  H362  C36  C32   108.37  3.000
 62S  C37   C36  C32   111.07  3.000
 62S  C42   C37  C38   118.57  3.000
 62S  C42   C37  C36   120.21  3.000
 62S  C38   C37  C36   121.18  3.000
 62S  H381  C38  C39   119.60  3.000
 62S  H381  C38  C37   119.62  3.000
 62S  C39   C38  C37   120.78  3.000
 62S  H391  C39  C40   119.94  3.000
 62S  H391  C39  C38   119.96  3.000
 62S  C40   C39  C38   120.11  3.000
 62S  H401  C40  C41   120.28  3.000
 62S  H401  C40  C39   120.08  3.000
 62S  C41   C40  C39   119.64  3.000
 62S  H411  C41  C42   119.85  3.000
 62S  H411  C41  C40   120.12  3.000
 62S  C42   C41  C40   120.03  3.000
 62S  H421  C42  C41   119.66  3.000
 62S  H421  C42  C37   119.47  3.000
 62S  C41   C42  C37   120.87  3.000
 62S  H1    N10  H101  105.40  3.000
 62S  H1    N10  C09   108.75  3.000
 62S  H101  N10  C09   109.96  3.000
 62S  O21   N20  C19   106.48  3.000
 62S  H311  N31  C32   116.98  3.000
 62S  H311  N31  C29   118.89  3.000
 62S  C32   N31  C29   122.93  3.000
 62S  N20   O21  C17   110.06  3.000
 62S  H281  O28  C23   115.09  3.000
 62S  O13   P11  O12   119.24  3.000
 62S  O12   P11  C14   108.15  3.000
 62S  O13   P11  C14   110.04  3.000
 62S  C14   P11  C09   102.34  3.000
 62S  O12   P11  C09   106.30  3.000
 62S  O13   P11  C09   109.41  3.000
 62S  H351  N35  H352  117.29  3.000
 62S  H351  N35  C33   121.65  3.000
 62S  H352  N35  C33   120.90  3.000
 62S  H071  C07  H072  106.53  3.000
 62S  H071  C07  C08   109.32  3.000
 62S  H072  C07  C08   109.27  3.000
 62S  H071  C07  C01   108.63  3.000
 62S  H072  C07  C01   109.46  3.000
 62S  C08   C07  C01   113.40  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
 62S  CONST_01  C22   C19  C18  C17   180.00   0.0  0
 62S  CONST_02  N20   C19  C18  C17     0.00   0.0  0
 62S  CONST_03  C19   N20  O21  C17     0.00   0.0  0
 62S  CONST_04  C25   C24  C23  C22     0.00   0.0  0
 62S  CONST_05  O21   N20  C19  C22   180.00   0.0  0
 62S  CONST_06  C25   C26  C27  C22     0.00   0.0  0
 62S  CONST_07  C19   C22  C23  C24   180.00   0.0  0
 62S  CONST_08  C27   C22  C23  C24     0.00   0.0  0
 62S  CONST_09  C27   C26  C25  C24     0.00   0.0  0
 62S  CONST_10  C23   C24  C25  C26     0.00   0.0  0
 62S  CONST_11  C23   C22  C27  C26     0.00   0.0  0
 62S  CONST_12  C19   C22  C27  C26   180.00   0.0  0
 62S  CONST_13  C04   C05  C06  C01     0.00   0.0  0
 62S  CONST_14  C04   C03  C02  C01     0.00   0.0  0
 62S  CONST_15  C05   C06  C01  C02     0.00   0.0  0
 62S  CONST_16  C05   C04  C03  C02     0.00   0.0  0
 62S  CONST_17  C06   C05  C04  C03     0.00   0.0  0
 62S  CONST_18  C06   C01  C02  C03     0.00   0.0  0
 62S  CONST_19  N20   O21  C17  C18     0.00   0.0  0
 62S  CONST_22  O21   N20  C19  C18     0.00   0.0  0
 62S  CONST_23  O21   C17  C18  C19     0.00   0.0  0
 62S  CONST_26  C40   C39  C38  C37     0.00   0.0  0
 62S  CONST_27  C40   C41  C42  C37     0.00   0.0  0
 62S  CONST_28  C41   C40  C39  C38     0.00   0.0  0
 62S  CONST_29  C41   C42  C37  C38     0.00   0.0  0
 62S  CONST_30  C42   C37  C38  C39     0.00   0.0  0
 62S  CONST_31  C42   C41  C40  C39     0.00   0.0  0
 62S  CONST_32  C07   C01  C02  C03   180.00   0.0  0
 62S  CONST_33  C07   C01  C06  C05   180.00   0.0  0
 62S  CONST_34  C19   C18  C17  C16   180.00   0.0  0
 62S  CONST_35  N20   O21  C17  C16   180.00   0.0  0
 62S  CONST_36  O28   C23  C22  C19     0.00   0.0  0
 62S  CONST_37  O28   C23  C24  C25   180.00   0.0  0
 62S  CONST_38  O28   C23  C22  C27   180.00   0.0  0
 62S  CONST_39  C39   C38  C37  C36   180.00   0.0  0
 62S  CONST_40  C41   C42  C37  C36   180.00   0.0  0
 62S  CONST_41  H241  C24  C23  C22   180.00   0.0  0
 62S  CONST_42  H181  C18  C19  C22     0.00   0.0  0
 62S  CONST_43  H261  C26  C27  C22   180.00   0.0  0
 62S  CONST_44  H261  C26  C25  C24   180.00   0.0  0
 62S  CONST_45  H241  C24  C25  C26   180.00   0.0  0
 62S  CONST_46  H051  C05  C06  C01   180.00   0.0  0
 62S  CONST_47  H031  C03  C02  C01   180.00   0.0  0
 62S  CONST_48  H061  C06  C01  C02   180.00   0.0  0
 62S  CONST_49  H041  C04  C03  C02   180.00   0.0  0
 62S  CONST_50  H051  C05  C04  C03   180.00   0.0  0
 62S  CONST_51  H061  C06  C05  C04   180.00   0.0  0
 62S  CONST_52  H021  C02  C03  C04   180.00   0.0  0
 62S  CONST_53  H031  C03  C04  C05   180.00   0.0  0
 62S  CONST_54  H041  C04  C05  C06   180.00   0.0  0
 62S  CONST_55  H021  C02  C01  C06   180.00   0.0  0
 62S  CONST_56  H271  C27  C22  C19     0.00   0.0  0
 62S  CONST_57  H251  C25  C24  C23   180.00   0.0  0
 62S  CONST_58  H271  C27  C22  C23   180.00   0.0  0
 62S  CONST_59  H271  C27  C26  C25   180.00   0.0  0
 62S  CONST_60  H251  C25  C26  C27   180.00   0.0  0
 62S  CONST_61  H391  C39  C38  C37   180.00   0.0  0
 62S  CONST_62  H411  C41  C42  C37   180.00   0.0  0
 62S  CONST_63  H401  C40  C39  C38   180.00   0.0  0
 62S  CONST_64  H421  C42  C37  C38   180.00   0.0  0
 62S  CONST_65  H411  C41  C40  C39   180.00   0.0  0
 62S  CONST_66  H381  C38  C39  C40   180.00   0.0  0
 62S  CONST_67  H421  C42  C41  C40   180.00   0.0  0
 62S  CONST_68  H391  C39  C40  C41   180.00   0.0  0
 62S  CONST_69  H381  C38  C37  C42   180.00   0.0  0
 62S  CONST_70  H401  C40  C41  C42   180.00   0.0  0
 62S  CONST_71  H181  C18  C19  N20   180.00   0.0  0
 62S  CONST_72  H181  C18  C17  O21   180.00   0.0  0
 62S  CONST_73  C32   N31  C29  C15   180.00   0.0  0
 62S  CONST_74  O30   C29  N31  C32     0.00   0.0  0
 62S  CONST_75  H311  N31  C29  C15     0.00   0.0  0
 62S  CONST_76  H352  N35  C33  C32   180.00   0.0  0
 62S  CONST_77  H351  N35  C33  C32     0.00   0.0  0
 62S  CONST_78  H311  N31  C29  O30   180.00   0.0  0
 62S  CONST_79  H352  N35  C33  O34     0.00   0.0  0
 62S  CONST_80  H351  N35  C33  O34   180.00   0.0  0
 62S  Var_01    C18   C17  C16  C15   129.91  30.0  2
 62S  Var_02    O21   C17  C16  C15   -49.82  30.0  2
 62S  Var_03    C08   C07  C01  C02   114.47  30.0  2
 62S  Var_04    C08   C07  C01  C06   -65.97  30.0  2
 62S  Var_05    C38   C37  C36  C32    91.66  30.0  2
 62S  Var_06    C42   C37  C36  C32   -86.19  30.0  2
 62S  Var_07    H072  C07  C01  C02    -7.82  30.0  2
 62S  Var_08    H071  C07  C01  C02  -123.77  30.0  2
 62S  Var_09    H072  C07  C01  C06   171.73  30.0  2
 62S  Var_10    H071  C07  C01  C06    55.78  30.0  2
 62S  Var_11    H161  C16  C17  C18  -107.10  30.0  1
 62S  Var_12    H162  C16  C17  C18     6.95  30.0  1
 62S  Var_13    H362  C36  C37  C38  -148.34  30.0  2
 62S  Var_14    H361  C36  C37  C38   -30.26  30.0  2
 62S  Var_15    H362  C36  C37  C42    33.81  30.0  2
 62S  Var_16    H361  C36  C37  C42   151.89  30.0  2
 62S  Var_17    H161  C16  C17  O21    73.17  30.0  1
 62S  Var_18    H162  C16  C17  O21  -172.78  30.0  1
 62S  Var_19    C09   C08  C07  C01  -176.65  30.0  3
 62S  Var_20    H081  C08  C07  C01    60.97  30.0  3
 62S  Var_21    H082  C08  C07  C01   -55.20  30.0  3
 62S  Var_22    O13   P11  C14  C15   -13.38  30.0  2
 62S  Var_23    O12   P11  C14  C15  -145.19  30.0  2
 62S  Var_24    C09   P11  C14  C15   102.85  30.0  2
 62S  Var_25    H142  C14  P11  C09  -133.45  30.0  3
 62S  Var_26    H141  C14  P11  C09   -20.07  30.0  3
 62S  Var_27    H072  C07  C08  C09   -54.25  30.0  3
 62S  Var_28    H071  C07  C08  C09    61.98  30.0  3
 62S  Var_29    H142  C14  P11  O12   -21.49  30.0  3
 62S  Var_30    H141  C14  P11  O12    91.89  30.0  3
 62S  Var_31    H142  C14  P11  O13   110.32  30.0  3
 62S  Var_32    H141  C14  P11  O13  -136.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 62S  chir_01  C15  C16  C14  C29  positiv
 62S  chir_02  C09  P11  N10  C08  negativ
 62S  chir_03  C32  N31  C36  C33  negativ

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
 62S  plan-1  C17   0.020
 62S  plan-1  C22   0.020
 62S  plan-1  C16   0.020
 62S  plan-1  C18   0.020
 62S  plan-1  C19   0.020
 62S  plan-1  N20   0.020
 62S  plan-1  O21   0.020
 62S  plan-1  H181  0.020
 62S  plan-2  C01   0.020
 62S  plan-2  C02   0.020
 62S  plan-2  C03   0.020
 62S  plan-2  C04   0.020
 62S  plan-2  C05   0.020
 62S  plan-2  C06   0.020
 62S  plan-2  H021  0.020
 62S  plan-2  H031  0.020
 62S  plan-2  H041  0.020
 62S  plan-2  H051  0.020
 62S  plan-2  H061  0.020
 62S  plan-2  C07   0.020
 62S  plan-3  C22   0.020
 62S  plan-3  C24   0.020
 62S  plan-3  C26   0.020
 62S  plan-3  C19   0.020
 62S  plan-3  C23   0.020
 62S  plan-3  C25   0.020
 62S  plan-3  C27   0.020
 62S  plan-3  O28   0.020
 62S  plan-3  H241  0.020
 62S  plan-3  H261  0.020
 62S  plan-3  H251  0.020
 62S  plan-3  H271  0.020
 62S  plan-4  C36   0.020
 62S  plan-4  C37   0.020
 62S  plan-4  C38   0.020
 62S  plan-4  C39   0.020
 62S  plan-4  C40   0.020
 62S  plan-4  C41   0.020
 62S  plan-4  C42   0.020
 62S  plan-4  H381  0.020
 62S  plan-4  H391  0.020
 62S  plan-4  H401  0.020
 62S  plan-4  H411  0.020
 62S  plan-4  H421  0.020
 62S  plan-5  C15   0.020
 62S  plan-5  C29   0.020
 62S  plan-5  C32   0.020
 62S  plan-5  N31   0.020
 62S  plan-5  O30   0.020
 62S  plan-5  H311  0.020
 62S  plan-6  C32   0.020
 62S  plan-6  C33   0.020
 62S  plan-6  H352  0.020
 62S  plan-6  H351  0.020
 62S  plan-6  N35   0.020
 62S  plan-6  O34   0.020

