# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 23:12:18 2021
#   Inital geometry file: a 206 line input string
#   Ligand name: (5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N[S](=O)(=O)C[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)[P@@](O)(=O)C[C@H](C(O)=O)c3cccc(CN)c3
#
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
 983  983  '(5S,9R,10R,12S)-12-[3-(aminomethyl)phenyl]-5-benzyl-10-hydroxy-9-(1-methylethyl)-3-oxo-1-phenyl-2-oxa-7-thia-4,8-diaza-10-phosphatridecan-13-oic acid 7,7,10-trioxide'  ligand  84  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_983
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
 983  C49   C  CR16  0  -0.269  37.9067  19.0477  62.8888
 983  C50   C  CR16  0  -0.239  36.8095  19.7238  62.3751
 983  C51   C  CR16  0  -0.260  36.7219  19.9862  61.0139
 983  C52   C  CR16  0  -0.237  37.7362  19.5621  60.1674
 983  C53   C  CR16  0  -0.300  38.8289  18.8773  60.6817
 983  C48   C  CR6   0   0.065  38.9282  18.6215  62.0446
 983  C47   C  CH2   0  -0.238  40.1517  17.9392  62.5909
 983  O46   O  O2    0  -0.478  39.8534  16.9700  63.5949
 983  C44   C  C     0   0.777  39.2122  15.8719  63.1918
 983  O45   O  O     0  -0.510  38.9195  15.6530  62.0297
 983  N43   N  NH1   0  -0.638  38.9448  15.0582  64.2255
 983  C34   C  CH1   0  -0.116  38.2828  13.7904  64.0704
 983  C35   C  CH2   0  -0.526  39.0847  12.6770  64.7607
 983  C36   C  CR6   0   0.158  40.5234  12.6725  64.3236
 983  C37   C  CR16  0  -0.310  40.8797  12.2365  63.0491
 983  C38   C  CR16  0  -0.239  42.2030  12.2628  62.6336
 983  C41   C  CR16  0  -0.271  43.1950  12.7249  63.4896
 983  C40   C  CR16  0  -0.240  42.8516  13.1617  64.7616
 983  C39   C  CR16  0  -0.320  41.5245  13.1374  65.1714
 983  C33   C  CH2   0  -0.602  36.8485  13.7821  64.6048
 983  S32   S  S     0   1.378  35.7906  15.1199  64.0460
 983  O32   O  OS    0  -0.661  34.4243  14.7555  64.3979
 983  O33   O  OS    0  -0.644  36.3336  16.3753  64.5392
 983  N31   N  NC1   0  -0.787  35.9081  15.0859  62.4079
 983  C27   C  CH1   0  -0.351  34.7937  14.8351  61.5155
 983  C28   C  CH1   0  -0.241  34.4178  16.0471  60.6539
 983  C30   C  CH3   0  -0.679  35.4926  16.4536  59.6515
 983  C29   C  CH3   0  -0.663  34.0387  17.2220  61.5497
 983  P24   P  P     0   1.317  35.1160  13.2729  60.5924
 983  O25   O  O     0  -0.709  34.1875  13.0536  59.4451
 983  O26   O  OH1   0  -0.748  35.0656  12.1455  61.7546
 983  C15   C  CH2   0  -0.778  36.8797  13.2057  60.1695
 983  C1    C  CH1   0  -0.435  37.3046  11.8627  59.5756
 983  C2    C  C     0   0.578  37.2134  10.7055  60.5537
 983  O14   O  O     0  -0.435  36.6822   9.6537  60.3048
 983  O13   O  OH1   0  -0.587  37.8490  10.9539  61.6901
 983  C3    C  CR6   0   0.157  38.7243  11.8772  59.0329
 983  C8    C  CR16  0  -0.325  39.0576  10.9648  58.0358
 983  C4    C  CR16  0  -0.332  39.7047  12.7357  59.5203
 983  C5    C  CR16  0  -0.225  40.9938  12.6724  59.0096
 983  C6    C  CR16  0  -0.322  41.3149  11.7557  58.0196
 983  C7    C  CR6   0   0.105  40.3455  10.8939  57.5149
 983  C9    C  CH2   0  -0.336  40.6841   9.9303  56.4053
 983  N10   N  NH2   0  -0.793  39.9701   8.6727  56.5355
 983  H49   H  HCR6  0   0.246  37.9597  18.8496  63.9517
 983  H50   H  HCR6  0   0.253  36.0186  20.0463  63.0401
 983  H51   H  HCR6  0   0.250  35.8630  20.5100  60.6150
 983  H52   H  HCR6  0   0.252  37.6720  19.7525  59.1037
 983  H53   H  HCR6  0   0.248  39.6127  18.5378  60.0146
 983  H471  H  HCH2  0   0.252  40.7351  17.4902  61.7844
 983  H472  H  HCH2  0   0.267  40.7929  18.6590  63.1003
 983  HN43  H  HNH1  0   0.404  39.2078  15.3525  65.1541
 983  H34   H  HCH1  0   0.289  38.2526  13.5685  63.0052
 983  H351  H  HCH2  0   0.263  39.0235  12.8061  65.8446
 983  H352  H  HCH2  0   0.264  38.6103  11.7202  64.5325
 983  H37   H  HCR6  0   0.257  40.1175  11.8698  62.3728
 983  H38   H  HCR6  0   0.249  42.4599  11.9180  61.6398
 983  H41   H  HCR6  0   0.253  44.2285  12.7407  63.1682
 983  H40   H  HCR6  0   0.253  43.6170  13.5216  65.4376
 983  H39   H  HCR6  0   0.248  41.2647  13.4820  66.1656
 983  H331  H  HCH2  0   0.304  36.3515  12.8595  64.3021
 983  H332  H  HCH2  0   0.308  36.8248  13.8445  65.6959
 983  HN31  H  HNC1  0   0.432  36.7066  15.5943  62.0405
 983  H27   H  HCH1  0   0.314  33.9175  14.5993  62.1267
 983  H28   H  HCH1  0   0.250  33.5298  15.7441  60.0924
 983  H301  H  HCH3  0   0.249  35.1836  17.3552  59.1225
 983  H302  H  HCH3  0   0.224  36.4472  16.6893  60.1282
 983  H303  H  HCH3  0   0.233  35.6633  15.6857  58.8958
 983  H291  H  HCH3  0   0.236  34.9078  17.6294  62.0684
 983  H292  H  HCH3  0   0.236  33.6152  18.0276  60.9494
 983  H293  H  HCH3  0   0.229  33.2956  16.9386  62.2970
 983  HO26  H  HOH1  0   0.489  34.1696  11.8791  62.0019
 983  H151  H  HCH2  0   0.310  37.0573  13.9842  59.4240
 983  H152  H  HCH2  0   0.300  37.4682  13.4755  61.0442
 983  H1    H  HCH1  0   0.304  36.6349  11.6175  58.7484
 983  HO13  H  HOH1  0   0.483  37.7976  10.1827  62.2743
 983  H8    H  HCR6  0   0.246  38.3004  10.2915  57.6518
 983  H4    H  HCR6  0   0.250  39.4863  13.4654  60.2897
 983  H5    H  HCR6  0   0.256  41.7538  13.3405  59.3944
 983  H6    H  HCR6  0   0.250  42.3276  11.7110  57.6364
 983  H91   H  HCH2  0   0.242  40.3905  10.3823  55.4530
 983  H92   H  HCH2  0   0.216  41.7762   9.8221  56.3599
 983  H101  H  HNH2  0   0.355  40.1507   8.1008  55.7208
 983  H102  H  HNH2  0   0.344  40.3339   8.1565  57.3268

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
 983  C49  C48   aromatic  1.392  0.020  1.392
 983  C49  C50   aromatic  1.387  0.020  1.387
 983  C49  H49   single    0.930  0.020  1.080
 983  C50  C51   aromatic  1.389  0.020  1.389
 983  C50  H50   single    0.930  0.020  1.080
 983  C51  C52   aromatic  1.388  0.020  1.388
 983  C51  H51   single    0.930  0.020  1.080
 983  C52  C53   aromatic  1.388  0.020  1.388
 983  C52  H52   single    0.930  0.020  1.080
 983  C53  C48   aromatic  1.390  0.020  1.390
 983  C53  H53   single    0.930  0.020  1.080
 983  C48  C47   single    1.504  0.020  1.504
 983  C47  O46   single    1.427  0.020  1.427
 983  C47  H471  single    0.970  0.020  1.090
 983  C47  H472  single    0.970  0.020  1.090
 983  O46  C44   single    1.334  0.020  1.334
 983  C44  O45   double    1.218  0.020  1.218
 983  C44  N43   single    1.342  0.020  1.342
 983  N43  C34   single    1.439  0.020  1.439
 983  N43  HN43  single    0.860  0.020  1.020
 983  C34  C33   single    1.531  0.020  1.531
 983  C34  C35   single    1.536  0.020  1.536
 983  C34  H34   single    0.970  0.020  1.090
 983  C35  C36   single    1.504  0.020  1.504
 983  C35  H351  single    0.970  0.020  1.090
 983  C35  H352  single    0.970  0.020  1.090
 983  C36  C37   aromatic  1.393  0.020  1.393
 983  C36  C39   aromatic  1.392  0.020  1.392
 983  C37  C38   aromatic  1.387  0.020  1.387
 983  C37  H37   single    0.930  0.020  1.080
 983  C38  C41   aromatic  1.389  0.020  1.389
 983  C38  H38   single    0.930  0.020  1.080
 983  C41  C40   aromatic  1.388  0.020  1.388
 983  C41  H41   single    0.930  0.020  1.080
 983  C40  C39   aromatic  1.389  0.020  1.389
 983  C40  H40   single    0.930  0.020  1.080
 983  C39  H39   single    0.930  0.020  1.080
 983  C33  S32   single    1.795  0.020  1.795
 983  C33  H331  single    0.970  0.020  1.090
 983  C33  H332  single    0.970  0.020  1.090
 983  S32  N31   single    1.643  0.020  1.643
 983  S32  O32   double    1.457  0.020  1.457
 983  S32  O33   double    1.454  0.020  1.454
 983  N31  C27   single    1.450  0.020  1.450
 983  N31  HN31  single    0.890  0.020  1.040
 983  C27  C28   single    1.534  0.020  1.534
 983  C27  P24   single    1.843  0.020  1.843
 983  C27  H27   single    0.970  0.020  1.090
 983  C28  C30   single    1.525  0.020  1.525
 983  C28  C29   single    1.525  0.020  1.525
 983  C28  H28   single    0.970  0.020  1.090
 983  C30  H301  single    0.970  0.020  1.090
 983  C30  H302  single    0.970  0.020  1.090
 983  C30  H303  single    0.970  0.020  1.090
 983  C29  H291  single    0.970  0.020  1.090
 983  C29  H292  single    0.970  0.020  1.090
 983  C29  H293  single    0.970  0.020  1.090
 983  P24  O25   double    1.492  0.020  1.492
 983  P24  C15   single    1.815  0.020  1.815
 983  P24  O26   single    1.620  0.020  1.620
 983  O26  HO26  single    0.850  0.020  0.980
 983  C15  C1    single    1.529  0.020  1.529
 983  C15  H151  single    0.970  0.020  1.090
 983  C15  H152  single    0.970  0.020  1.090
 983  C1   C3    single    1.520  0.020  1.520
 983  C1   C2    single    1.518  0.020  1.518
 983  C1   H1    single    0.970  0.020  1.090
 983  C2   O14   double    1.204  0.020  1.204
 983  C2   O13   single    1.326  0.020  1.326
 983  O13  HO13  single    0.850  0.020  0.980
 983  C3   C8    aromatic  1.392  0.020  1.392
 983  C3   C4    aromatic  1.391  0.020  1.391
 983  C8   C7    aromatic  1.391  0.020  1.391
 983  C8   H8    single    0.930  0.020  1.080
 983  C4   C5    aromatic  1.388  0.020  1.388
 983  C4   H4    single    0.930  0.020  1.080
 983  C5   C6    aromatic  1.387  0.020  1.387
 983  C5   H5    single    0.930  0.020  1.080
 983  C6   C7    aromatic  1.392  0.020  1.392
 983  C6   H6    single    0.930  0.020  1.080
 983  C7   C9    single    1.508  0.020  1.508
 983  C9   N10   single    1.452  0.020  1.452
 983  C9   H91   single    0.970  0.020  1.090
 983  C9   H92   single    0.970  0.020  1.090
 983  N10  H101  single    0.890  0.020  1.040
 983  N10  H102  single    0.890  0.020  1.040

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
 983  H49   C49  C48   120.24  3.000
 983  H49   C49  C50   119.44  3.000
 983  C48   C49  C50   120.33  3.000
 983  H50   C50  C51   119.98  3.000
 983  H50   C50  C49   119.70  3.000
 983  C51   C50  C49   120.32  3.000
 983  H51   C51  C52   120.21  3.000
 983  H51   C51  C50   120.18  3.000
 983  C52   C51  C50   119.61  3.000
 983  H52   C52  C53   119.83  3.000
 983  H52   C52  C51   120.16  3.000
 983  C53   C52  C51   120.00  3.000
 983  H53   C53  C48   119.61  3.000
 983  H53   C53  C52   119.71  3.000
 983  C48   C53  C52   120.68  3.000
 983  C47   C48  C53   119.86  3.000
 983  C47   C48  C49   121.04  3.000
 983  C53   C48  C49   119.06  3.000
 983  H472  C47  H471  107.59  3.000
 983  H472  C47  O46   104.04  3.000
 983  H471  C47  O46   110.61  3.000
 983  H472  C47  C48   110.41  3.000
 983  H471  C47  C48   110.67  3.000
 983  O46   C47  C48   113.19  3.000
 983  C44   O46  C47   116.55  3.000
 983  N43   C44  O45   125.29  3.000
 983  N43   C44  O46   111.23  3.000
 983  O45   C44  O46   123.48  3.000
 983  HN43  N43  C34   118.44  3.000
 983  HN43  N43  C44   118.68  3.000
 983  C34   N43  C44   122.87  3.000
 983  H34   C34  C33   108.34  3.000
 983  H34   C34  C35   107.85  3.000
 983  C33   C34  C35   109.17  3.000
 983  H34   C34  N43   107.34  3.000
 983  C35   C34  N43   110.49  3.000
 983  C33   C34  N43   113.48  3.000
 983  H352  C35  H351  106.64  3.000
 983  H352  C35  C36   110.63  3.000
 983  H351  C35  C36   110.01  3.000
 983  H352  C35  C34   108.33  3.000
 983  H351  C35  C34   109.31  3.000
 983  C36   C35  C34   111.78  3.000
 983  C39   C36  C37   118.54  3.000
 983  C39   C36  C35   120.67  3.000
 983  C37   C36  C35   120.77  3.000
 983  H37   C37  C38   119.39  3.000
 983  H37   C37  C36   119.81  3.000
 983  C38   C37  C36   120.80  3.000
 983  H38   C38  C41   120.13  3.000
 983  H38   C38  C37   119.68  3.000
 983  C41   C38  C37   120.19  3.000
 983  H41   C41  C40   120.24  3.000
 983  H41   C41  C38   120.25  3.000
 983  C40   C41  C38   119.51  3.000
 983  H40   C40  C39   119.80  3.000
 983  H40   C40  C41   120.12  3.000
 983  C39   C40  C41   120.08  3.000
 983  H39   C39  C40   119.60  3.000
 983  H39   C39  C36   119.51  3.000
 983  C40   C39  C36   120.89  3.000
 983  H332  C33  H331  108.39  3.000
 983  H332  C33  S32   104.80  3.000
 983  H331  C33  S32   105.99  3.000
 983  H332  C33  C34   111.62  3.000
 983  H331  C33  C34   109.55  3.000
 983  S32   C33  C34   116.08  3.000
 983  N31   S32  O33   109.23  3.000
 983  O33   S32  O32   118.96  3.000
 983  N31   S32  O32   107.62  3.000
 983  O33   S32  C33   108.53  3.000
 983  O32   S32  C33   106.92  3.000
 983  N31   S32  C33   104.65  3.000
 983  HN31  N31  C27   117.93  3.000
 983  HN31  N31  S32   114.00  3.000
 983  C27   N31  S32   124.23  3.000
 983  H27   C27  P24   103.72  3.000
 983  H27   C27  C28   106.73  3.000
 983  P24   C27  C28   115.55  3.000
 983  H27   C27  N31   108.01  3.000
 983  P24   C27  N31   108.69  3.000
 983  C28   C27  N31   113.43  3.000
 983  H28   C28  C29   108.25  3.000
 983  H28   C28  C30   107.98  3.000
 983  C29   C28  C30   110.85  3.000
 983  H28   C28  C27   105.58  3.000
 983  C29   C28  C27   109.85  3.000
 983  C30   C28  C27   114.03  3.000
 983  H303  C30  H302  108.51  3.000
 983  H303  C30  H301  106.89  3.000
 983  H302  C30  H301  106.31  3.000
 983  H303  C30  C28   112.21  3.000
 983  H302  C30  C28   112.73  3.000
 983  H301  C30  C28   109.85  3.000
 983  H293  C29  H292  107.72  3.000
 983  H293  C29  H291  108.29  3.000
 983  H292  C29  H291  107.18  3.000
 983  H293  C29  C28   111.80  3.000
 983  H292  C29  C28   110.02  3.000
 983  H291  C29  C28   111.64  3.000
 983  C15   P24  O26    99.88  3.000
 983  O26   P24  O25   115.46  3.000
 983  C15   P24  O25   114.84  3.000
 983  O26   P24  C27   103.01  3.000
 983  C15   P24  C27   108.54  3.000
 983  O25   P24  C27   113.63  3.000
 983  HO26  O26  P24   113.84  3.000
 983  H152  C15  H151  106.50  3.000
 983  H152  C15  C1    112.32  3.000
 983  H151  C15  C1    108.41  3.000
 983  H152  C15  P24   109.21  3.000
 983  H151  C15  P24   106.89  3.000
 983  C1    C15  P24   113.15  3.000
 983  H1    C1   C3    107.73  3.000
 983  H1    C1   C2    106.26  3.000
 983  C3    C1   C2    107.07  3.000
 983  H1    C1   C15   108.72  3.000
 983  C2    C1   C15   113.75  3.000
 983  C3    C1   C15   112.95  3.000
 983  O13   C2   O14   123.52  3.000
 983  O13   C2   C1    112.38  3.000
 983  O14   C2   C1    124.00  3.000
 983  HO13  O13  C2    110.02  3.000
 983  C4    C3   C8    119.12  3.000
 983  C4    C3   C1    122.62  3.000
 983  C8    C3   C1    118.24  3.000
 983  H8    C8   C7    118.86  3.000
 983  H8    C8   C3    119.59  3.000
 983  C7    C8   C3    121.55  3.000
 983  H4    C4   C5    118.66  3.000
 983  H4    C4   C3    121.51  3.000
 983  C5    C4   C3    119.83  3.000
 983  H5    C5   C6    119.94  3.000
 983  H5    C5   C4    119.54  3.000
 983  C6    C5   C4    120.52  3.000
 983  H6    C6   C7    119.80  3.000
 983  H6    C6   C5    119.74  3.000
 983  C7    C6   C5    120.46  3.000
 983  C9    C7   C6    120.40  3.000
 983  C9    C7   C8    121.06  3.000
 983  C6    C7   C8    118.52  3.000
 983  H92   C9   H91   105.75  3.000
 983  H92   C9   N10   114.04  3.000
 983  H91   C9   N10   107.69  3.000
 983  H92   C9   C7    108.46  3.000
 983  H91   C9   C7    108.43  3.000
 983  N10   C9   C7    112.15  3.000
 983  H102  N10  H101  106.09  3.000
 983  H102  N10  C9    109.57  3.000
 983  H101  N10  C9    109.25  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
 983  CONST_01  C52   C53  C48  C49     0.00   0.0  0
 983  CONST_02  C52   C51  C50  C49     0.00   0.0  0
 983  CONST_03  C53   C48  C49  C50     0.00   0.0  0
 983  CONST_04  C53   C52  C51  C50     0.00   0.0  0
 983  CONST_05  C48   C49  C50  C51     0.00   0.0  0
 983  CONST_06  C48   C53  C52  C51     0.00   0.0  0
 983  CONST_07  C41   C38  C37  C36     0.00   0.0  0
 983  CONST_08  C41   C40  C39  C36     0.00   0.0  0
 983  CONST_09  C40   C39  C36  C37     0.00   0.0  0
 983  CONST_10  C40   C41  C38  C37     0.00   0.0  0
 983  CONST_11  C39   C36  C37  C38     0.00   0.0  0
 983  CONST_12  C39   C40  C41  C38     0.00   0.0  0
 983  CONST_13  C6    C7   C8   C3      0.00   0.0  0
 983  CONST_14  C6    C5   C4   C3      0.00   0.0  0
 983  CONST_15  C5    C4   C3   C8      0.00   0.0  0
 983  CONST_16  C5    C6   C7   C8      0.00   0.0  0
 983  CONST_17  C7    C8   C3   C4      0.00   0.0  0
 983  CONST_18  C7    C6   C5   C4      0.00   0.0  0
 983  CONST_19  C47   C48  C49  C50   180.00   0.0  0
 983  CONST_20  C47   C48  C53  C52   180.00   0.0  0
 983  CONST_21  C38   C37  C36  C35   180.00   0.0  0
 983  CONST_22  C40   C39  C36  C35   180.00   0.0  0
 983  CONST_23  C7    C8   C3   C1    180.00   0.0  0
 983  CONST_24  C5    C4   C3   C1    180.00   0.0  0
 983  CONST_25  C9    C7   C8   C3    180.00   0.0  0
 983  CONST_26  C9    C7   C6   C5    180.00   0.0  0
 983  CONST_27  H53   C53  C48  C49   180.00   0.0  0
 983  CONST_28  H51   C51  C50  C49   180.00   0.0  0
 983  CONST_29  H52   C52  C51  C50   180.00   0.0  0
 983  CONST_30  H49   C49  C50  C51   180.00   0.0  0
 983  CONST_31  H50   C50  C51  C52   180.00   0.0  0
 983  CONST_32  H38   C38  C37  C36   180.00   0.0  0
 983  CONST_33  H40   C40  C39  C36   180.00   0.0  0
 983  CONST_34  H39   C39  C36  C37   180.00   0.0  0
 983  CONST_35  H41   C41  C38  C37   180.00   0.0  0
 983  CONST_36  H37   C37  C38  C41   180.00   0.0  0
 983  CONST_37  H5    C5   C4   C3    180.00   0.0  0
 983  CONST_38  H4    C4   C3   C8    180.00   0.0  0
 983  CONST_39  H6    C6   C7   C8    180.00   0.0  0
 983  CONST_40  H8    C8   C3   C4    180.00   0.0  0
 983  CONST_41  HO13  O13  C2   C1    180.00   0.0  0
 983  Var_01    O46   C47  C48  C49    43.09  30.0  2
 983  Var_02    C37   C36  C35  C34   -72.46  30.0  2
 983  Var_03    N10   C9   C7   C8    -36.32  30.0  2
 983  Var_04    H101  N10  C9   C7    173.93  30.0  3
 983  Var_05    O45   C44  O46  C47     2.38  30.0  3
 983  Var_06    C34   N43  C44  O46  -178.76  30.0  2
 983  Var_07    N31   S32  C33  C34    52.73  30.0  3
 983  Var_08    C27   N31  S32  C33   117.85  30.0  3
 983  Var_09    C1    C15  P24  C27   171.82  30.0  3
 983  Var_10    H301  C30  C28  C27  -176.39  30.0  3
 983  Var_11    H291  C29  C28  C27    70.45  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
 983  chir_01  C34  N43  C33  C35  positiv
 983  chir_02  C27  P24  N31  C28  negativ
 983  chir_04  C1   C15  C3   C2   negativ
 983  chir_05  P24  O25  C15  O26  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
 983  plan-1  C49   0.020
 983  plan-1  C50   0.020
 983  plan-1  C51   0.020
 983  plan-1  C52   0.020
 983  plan-1  C53   0.020
 983  plan-1  C48   0.020
 983  plan-1  C47   0.020
 983  plan-1  H49   0.020
 983  plan-1  H50   0.020
 983  plan-1  H51   0.020
 983  plan-1  H52   0.020
 983  plan-1  H53   0.020
 983  plan-2  C35   0.020
 983  plan-2  C36   0.020
 983  plan-2  C37   0.020
 983  plan-2  C38   0.020
 983  plan-2  C41   0.020
 983  plan-2  C40   0.020
 983  plan-2  C39   0.020
 983  plan-2  H37   0.020
 983  plan-2  H38   0.020
 983  plan-2  H41   0.020
 983  plan-2  H40   0.020
 983  plan-2  H39   0.020
 983  plan-3  C1    0.020
 983  plan-3  C3    0.020
 983  plan-3  C8    0.020
 983  plan-3  C4    0.020
 983  plan-3  C5    0.020
 983  plan-3  C6    0.020
 983  plan-3  C7    0.020
 983  plan-3  C9    0.020
 983  plan-3  H8    0.020
 983  plan-3  H4    0.020
 983  plan-3  H5    0.020
 983  plan-3  H6    0.020
 983  plan-4  C1    0.020
 983  plan-4  C2    0.020
 983  plan-4  O14   0.020
 983  plan-4  O13   0.020
 983  plan-4  HO13  0.020
 983  plan-5  O46   0.020
 983  plan-5  C44   0.020
 983  plan-5  O45   0.020
 983  plan-5  N43   0.020

