# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 19:20:33 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  77  42  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.420  21.1277   2.5851   2.3351
 62S  C17   C  CR5   0   0.441  23.6494   2.2911   2.0485
 62S  C22   C  CR6   0  -0.055  26.9306   1.1455   3.1008
 62S  C24   C  CR16  0  -0.331  28.5340  -0.6605   3.0671
 62S  C26   C  CR16  0  -0.264  29.2257   1.5205   3.8023
 62S  C01   C  CR6   0   0.137  15.5535   2.9763   3.8776
 62S  C02   C  CR16  0  -0.311  14.9982   3.8032   4.8511
 62S  C03   C  CR16  0  -0.238  14.5069   3.2759   6.0382
 62S  C04   C  CR16  0  -0.270  14.5655   1.9079   6.2705
 62S  C05   C  CR16  0  -0.243  15.1186   1.0735   5.3074
 62S  C06   C  CR16  0  -0.311  15.6087   1.6059   4.1229
 62S  C08   C  CH2   0  -0.448  17.6216   3.8510   2.7663
 62S  C09   C  CH1   0  -0.369  18.2284   4.4445   1.4997
 62S  C14   C  CH2   0  -0.742  20.8766   4.0030   2.8463
 62S  C16   C  CH2   0  -0.549  22.3406   2.4935   1.3752
 62S  C18   C  CR15  0  -0.523  24.6341   1.3815   1.8650
 62S  C19   C  CR5   0   0.233  25.6053   1.7225   2.8462
 62S  C23   C  CR6   0   0.297  27.2309  -0.2046   2.8542
 62S  C25   C  CR16  0  -0.245  29.5210   0.1891   3.5315
 62S  C27   C  CR16  0  -0.284  27.9423   1.9832   3.5829
 62S  C29   C  C     0   0.578  21.2968   1.6060   3.4963
 62S  C32   C  CH1   0  -0.197  21.6864  -0.7513   4.0506
 62S  C33   C  C     0   0.604  23.2097  -0.8333   4.1468
 62S  C36   C  CH2   0  -0.550  21.0846  -2.0759   3.5794
 62S  C37   C  CR6   0   0.147  19.5837  -2.0111   3.5269
 62S  C38   C  CR16  0  -0.317  18.9189  -1.7540   2.3309
 62S  C39   C  CR16  0  -0.238  17.5331  -1.6692   2.2910
 62S  C40   C  CR16  0  -0.270  16.7916  -1.8413   3.4517
 62S  C41   C  CR16  0  -0.241  17.4445  -2.0945   4.6515
 62S  C42   C  CR16  0  -0.300  18.8293  -2.1785   4.6862
 62S  N10   N  NH2   0  -0.828  18.2466   3.5766   0.3254
 62S  N20   N  N     0  -0.177  25.2017   2.7485   3.5490
 62S  N31   N  NH1   0  -0.627  21.3640   0.3115   3.1245
 62S  O21   O  O     0  -0.338  23.9912   3.1087   3.0480
 62S  O28   O  OH1   0  -0.668  26.3463  -1.0982   2.3834
 62S  O30   O  O     0  -0.460  21.3757   1.9602   4.6592
 62S  O34   O  O     0  -0.514  23.8535  -1.3665   3.2438
 62S  P11   P  P     0   1.259  19.9382   5.1129   1.7543
 62S  H151  H  HCH1  0   0.302  20.2616   2.2342   1.7657
 62S  H241  H  HCR6  0   0.259  28.7560  -1.7016   2.8685
 62S  H261  H  HCR6  0   0.254  29.9906   2.1927   4.1665
 62S  H021  H  HCR6  0   0.244  14.9470   4.8720   4.6765
 62S  H031  H  HCR6  0   0.250  14.0754   3.9344   6.7814
 62S  H041  H  HCR6  0   0.251  14.1799   1.4948   7.1937
 62S  H051  H  HCR6  0   0.252  15.1664   0.0052   5.4783
 62S  H061  H  HCR6  0   0.247  16.0393   0.9466   3.3774
 62S  H072  H  HCH2  0   0.247  15.6060   4.4738   2.3507
 62S  H071  H  HCH2  0   0.245  15.9792   2.8518   1.7889
 62S  H081  H  HCH2  0   0.247  18.1519   2.9323   3.0389
 62S  H082  H  HCH2  0   0.252  17.7664   4.5493   3.5964
 62S  H091  H  HCH1  0   0.289  17.6630   5.3437   1.2304
 62S  H142  H  HCH2  0   0.296  21.8131   4.5139   3.0791
 62S  H141  H  HCH2  0   0.298  20.3156   3.9820   3.7834
 62S  H161  H  HCH2  0   0.303  22.3706   3.3948   0.7609
 62S  H162  H  HCH2  0   0.291  22.2080   1.6647   0.6795
 62S  H181  H  HCR5  0   0.284  24.6631   0.5976   1.1294
 62S  H251  H  HCR6  0   0.258  30.5223  -0.1911   3.6885
 62S  H271  H  HCR6  0   0.257  27.7138   3.0252   3.7647
 62S  H321  H  HCH1  0   0.294  21.2607  -0.4972   5.0224
 62S  H362  H  HCH2  0   0.276  21.4031  -2.8592   4.2706
 62S  H361  H  HCH2  0   0.268  21.4903  -2.3326   2.5990
 62S  H381  H  HCR6  0   0.249  19.4895  -1.6278   1.4180
 62S  H391  H  HCR6  0   0.254  17.0326  -1.4728   1.3514
 62S  H401  H  HCR6  0   0.257  15.7111  -1.7803   3.4225
 62S  H411  H  HCR6  0   0.254  16.8732  -2.2315   5.5609
 62S  H421  H  HCR6  0   0.248  19.3314  -2.3829   5.6252
 62S  H101  H  HNH2  0   0.379  18.3321   2.6008   0.5846
 62S  H1    H  HNH2  0   0.385  17.3930   3.6649  -0.2099
 62S  H311  H  HNH1  0   0.412  21.3423   0.0779   2.1429
 62S  H352  H  HNH2  0   0.414  24.7630  -0.2299   5.3217
 62S  H351  H  HNH2  0   0.417  23.2036   0.1970   5.9126
 62S  H131  H  HOH1  0   0.477  19.8550   4.3653  -0.2111
 62S  H281  H  HOH1  0   0.486  25.4431  -1.0395   2.7769
 62S  N35   N  NH2   0  -0.786  23.7605  -0.2650   5.2131
 62S  C07   C  CH2   0  -0.501  16.1297   3.5514   2.6149
 62S  O12   O  O     0  -0.709  19.9713   6.5096   2.2788
 62S  O13   O  OH1   0  -0.772  20.5168   4.9368   0.2580

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   single    1.614  0.020  1.614
 62S  N10  C09   single    1.460  0.020  1.460
 62S  O12  P11   double    1.492  0.020  1.492
 62S  P11  C09   single    1.854  0.020  1.854
 62S  P11  C14   single    1.818  0.020  1.818
 62S  C16  C17   single    1.486  0.020  1.486
 62S  C16  C15   single    1.550  0.020  1.550
 62S  C18  C17   aromatic  1.353  0.020  1.353
 62S  C18  C19   aromatic  1.422  0.020  1.422
 62S  O28  C23   single    1.343  0.020  1.343
 62S  C09  C08   single    1.525  0.020  1.525
 62S  C17  O21   aromatic  1.336  0.020  1.336
 62S  C06  C05   aromatic  1.388  0.020  1.388
 62S  C06  C01   aromatic  1.393  0.020  1.393
 62S  C23  C24   aromatic  1.397  0.020  1.397
 62S  C23  C22   aromatic  1.405  0.020  1.405
 62S  C08  C07   single    1.529  0.020  1.529
 62S  C24  C25   aromatic  1.383  0.020  1.383
 62S  C19  C22   single    1.468  0.020  1.468
 62S  C19  N20   aromatic  1.308  0.020  1.308
 62S  C22  C27   aromatic  1.399  0.020  1.399
 62S  C07  C01   single    1.502  0.020  1.502
 62S  C05  C04   aromatic  1.389  0.020  1.389
 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  1.359  0.020  1.359
 62S  C15  C14   single    1.528  0.020  1.528
 62S  C15  C29   single    1.528  0.020  1.528
 62S  C01  C02   aromatic  1.393  0.020  1.393
 62S  C38  C37   aromatic  1.392  0.020  1.392
 62S  O34  C33   double    1.231  0.020  1.231
 62S  N31  C29   single    1.348  0.020  1.348
 62S  N31  C32   single    1.446  0.020  1.446
 62S  C40  C41   aromatic  1.389  0.020  1.389
 62S  C04  C03   aromatic  1.389  0.020  1.389
 62S  C29  O30   double    1.218  0.020  1.218
 62S  C37  C36   single    1.503  0.020  1.503
 62S  C37  C42   aromatic  1.393  0.020  1.393
 62S  C02  C03   aromatic  1.389  0.020  1.389
 62S  C36  C32   single    1.529  0.020  1.529
 62S  C33  C32   single    1.528  0.020  1.528
 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  O13  H131  single    0.850  0.020  0.980
 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   106.11  3.000
 62S  H151  C15  C16   106.15  3.000
 62S  C29   C15  C16   110.25  3.000
 62S  H151  C15  C14   109.98  3.000
 62S  C29   C15  C14   111.01  3.000
 62S  C16   C15  C14   113.00  3.000
 62S  O21   C17  C18   109.07  3.000
 62S  O21   C17  C16   118.76  3.000
 62S  C18   C17  C16   132.17  3.000
 62S  C27   C22  C23   118.77  3.000
 62S  C27   C22  C19   118.51  3.000
 62S  C23   C22  C19   122.71  3.000
 62S  H241  C24  C25   120.40  3.000
 62S  H241  C24  C23   118.49  3.000
 62S  C25   C24  C23   121.11  3.000
 62S  H261  C26  C27   120.15  3.000
 62S  H261  C26  C25   120.70  3.000
 62S  C27   C26  C25   119.15  3.000
 62S  C07   C01  C06   120.62  3.000
 62S  C07   C01  C02   120.87  3.000
 62S  C06   C01  C02   118.47  3.000
 62S  H021  C02  C03   119.69  3.000
 62S  H021  C02  C01   119.44  3.000
 62S  C03   C02  C01   120.87  3.000
 62S  H031  C03  C04   120.08  3.000
 62S  H031  C03  C02   119.79  3.000
 62S  C04   C03  C02   120.14  3.000
 62S  H041  C04  C05   120.26  3.000
 62S  H041  C04  C03   120.24  3.000
 62S  C05   C04  C03   119.51  3.000
 62S  H051  C05  C06   119.83  3.000
 62S  H051  C05  C04   120.05  3.000
 62S  C06   C05  C04   120.12  3.000
 62S  H061  C06  C05   119.59  3.000
 62S  H061  C06  C01   119.52  3.000
 62S  C05   C06  C01   120.90  3.000
 62S  H082  C08  H081  106.40  3.000
 62S  H082  C08  C09   109.22  3.000
 62S  H081  C08  C09   109.92  3.000
 62S  H082  C08  C07   109.21  3.000
 62S  H081  C08  C07   109.43  3.000
 62S  C09   C08  C07   112.47  3.000
 62S  H091  C09  P11   102.34  3.000
 62S  H091  C09  N10   107.25  3.000
 62S  P11   C09  N10   108.26  3.000
 62S  H091  C09  C08   108.56  3.000
 62S  P11   C09  C08   113.16  3.000
 62S  N10   C09  C08   116.21  3.000
 62S  H141  C14  H142  105.46  3.000
 62S  H141  C14  P11   105.19  3.000
 62S  H142  C14  P11   106.56  3.000
 62S  H141  C14  C15   110.70  3.000
 62S  H142  C14  C15   111.38  3.000
 62S  P11   C14  C15   116.77  3.000
 62S  H162  C16  H161  105.79  3.000
 62S  H162  C16  C17   107.02  3.000
 62S  H161  C16  C17   110.09  3.000
 62S  H162  C16  C15   110.18  3.000
 62S  H161  C16  C15   108.75  3.000
 62S  C17   C16  C15   114.64  3.000
 62S  H181  C18  C19   128.93  3.000
 62S  H181  C18  C17   127.04  3.000
 62S  C19   C18  C17   104.02  3.000
 62S  N20   C19  C18   110.38  3.000
 62S  N20   C19  C22   119.60  3.000
 62S  C18   C19  C22   129.95  3.000
 62S  O28   C23  C24   116.80  3.000
 62S  C24   C23  C22   119.10  3.000
 62S  O28   C23  C22   124.08  3.000
 62S  H251  C25  C26   120.30  3.000
 62S  H251  C25  C24   119.55  3.000
 62S  C26   C25  C24   120.14  3.000
 62S  H271  C27  C26   119.46  3.000
 62S  H271  C27  C22   118.79  3.000
 62S  C26   C27  C22   121.72  3.000
 62S  O30   C29  N31   122.62  3.000
 62S  O30   C29  C15   123.10  3.000
 62S  N31   C29  C15   114.27  3.000
 62S  H321  C32  N31   108.19  3.000
 62S  H321  C32  C36   108.82  3.000
 62S  N31   C32  C36   110.58  3.000
 62S  H321  C32  C33   110.21  3.000
 62S  C36   C32  C33   111.42  3.000
 62S  N31   C32  C33   107.57  3.000
 62S  O34   C33  N35   123.90  3.000
 62S  N35   C33  C32   116.16  3.000
 62S  O34   C33  C32   119.90  3.000
 62S  H361  C36  H362  106.94  3.000
 62S  H361  C36  C37   110.47  3.000
 62S  H362  C36  C37   110.13  3.000
 62S  H361  C36  C32   109.52  3.000
 62S  H362  C36  C32   108.15  3.000
 62S  C37   C36  C32   111.49  3.000
 62S  C42   C37  C38   118.58  3.000
 62S  C42   C37  C36   120.42  3.000
 62S  C38   C37  C36   120.98  3.000
 62S  H381  C38  C39   119.60  3.000
 62S  H381  C38  C37   119.57  3.000
 62S  C39   C38  C37   120.82  3.000
 62S  H391  C39  C40   120.09  3.000
 62S  H391  C39  C38   119.82  3.000
 62S  C40   C39  C38   120.09  3.000
 62S  H401  C40  C41   120.18  3.000
 62S  H401  C40  C39   120.24  3.000
 62S  C41   C40  C39   119.59  3.000
 62S  H411  C41  C42   119.87  3.000
 62S  H411  C41  C40   120.03  3.000
 62S  C42   C41  C40   120.10  3.000
 62S  H421  C42  C41   119.68  3.000
 62S  H421  C42  C37   119.51  3.000
 62S  C41   C42  C37   120.82  3.000
 62S  H1    N10  H101  106.90  3.000
 62S  H1    N10  C09   111.30  3.000
 62S  H101  N10  C09   111.58  3.000
 62S  O21   N20  C19   106.55  3.000
 62S  H311  N31  C32   117.22  3.000
 62S  H311  N31  C29   119.30  3.000
 62S  C32   N31  C29   122.69  3.000
 62S  N20   O21  C17   109.97  3.000
 62S  H281  O28  C23   115.05  3.000
 62S  O13   P11  O12   114.84  3.000
 62S  O12   P11  C14   110.42  3.000
 62S  O13   P11  C14   107.77  3.000
 62S  C14   P11  C09   109.79  3.000
 62S  O12   P11  C09   113.97  3.000
 62S  O13   P11  C09    99.44  3.000
 62S  H351  N35  H352  117.32  3.000
 62S  H351  N35  C33   121.68  3.000
 62S  H352  N35  C33   120.89  3.000
 62S  H071  C07  H072  106.95  3.000
 62S  H071  C07  C08   109.55  3.000
 62S  H072  C07  C08   109.03  3.000
 62S  H071  C07  C01   109.72  3.000
 62S  H072  C07  C01   110.02  3.000
 62S  C08   C07  C01   111.47  3.000
 62S  H131  O13  P11   105.19  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   127.87  30.0  2
 62S  Var_02    O21   C17  C16  C15   -51.13  30.0  2
 62S  Var_03    C08   C07  C01  C02    91.12  30.0  2
 62S  Var_04    C08   C07  C01  C06   -86.44  30.0  2
 62S  Var_05    C38   C37  C36  C32    97.49  30.0  2
 62S  Var_06    C42   C37  C36  C32   -81.06  30.0  2
 62S  Var_07    H072  C07  C01  C02   -29.95  30.0  2
 62S  Var_08    H071  C07  C01  C02  -147.35  30.0  2
 62S  Var_09    H072  C07  C01  C06   152.49  30.0  2
 62S  Var_10    H071  C07  C01  C06    35.09  30.0  2
 62S  Var_11    H161  C16  C17  C18  -109.16  30.0  1
 62S  Var_12    H162  C16  C17  C18     5.36  30.0  1
 62S  Var_13    H362  C36  C37  C38  -142.45  30.0  2
 62S  Var_14    H361  C36  C37  C38   -24.54  30.0  2
 62S  Var_15    H362  C36  C37  C42    39.00  30.0  2
 62S  Var_16    H361  C36  C37  C42   156.91  30.0  2
 62S  Var_17    H161  C16  C17  O21    71.84  30.0  1
 62S  Var_18    H162  C16  C17  O21  -173.64  30.0  1
 62S  Var_19    C09   C08  C07  C01  -179.63  30.0  3
 62S  Var_20    H081  C08  C07  C01    57.90  30.0  3
 62S  Var_21    H082  C08  C07  C01   -58.20  30.0  3
 62S  Var_22    O13   P11  C14  C15   -44.36  30.0  2
 62S  Var_23    O12   P11  C14  C15  -170.52  30.0  2
 62S  Var_24    C09   P11  C14  C15    62.99  30.0  2
 62S  Var_25    H142  C14  P11  C09  -171.83  30.0  3
 62S  Var_26    H141  C14  P11  C09   -60.19  30.0  3
 62S  Var_27    H072  C07  C08  C09   -57.98  30.0  3
 62S  Var_28    H071  C07  C08  C09    58.74  30.0  3
 62S  Var_29    H142  C14  P11  O12   -45.35  30.0  3
 62S  Var_30    H141  C14  P11  O12    66.30  30.0  3
 62S  Var_31    H142  C14  P11  O13    80.81  30.0  3
 62S  Var_32    H141  C14  P11  O13  -167.54  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
 62S  chir_04  P11  O12  C09  C14  both

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  O34   0.020
 62S  plan-6  H352  0.020
 62S  plan-6  H351  0.020
 62S  plan-6  N35   0.020

