# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 19:15:04 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(CO)cc4
#
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
 NJM  NJM  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  77  39  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NJM
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
 NJM  C13   C  CH1   0   0.028   0.8081  -1.2016  -0.4077
 NJM  C15   C  CH1   0  -0.089  -0.3908  -2.0758  -0.0001
 NJM  C17   C  C     0   0.751  -2.1247  -0.4545   0.5582
 NJM  C20   C  CR15  0   0.013  -3.6153   1.3598   0.7048
 NJM  C21   C  CH2   0  -0.195  -2.5890   2.4213   1.1560
 NJM  C24   C  C     0   0.313  -4.4212   3.5743   0.3129
 NJM  C26   C  CH2   0  -0.171  -4.6546   3.7089  -1.9746
 NJM  C28   C  CH2   0  -0.588  -0.4230  -3.4424  -0.6924
 NJM  C01   C  CR6   0   0.074   0.7946   3.8106  -0.0608
 NJM  C02   C  CR16  0  -0.288   1.0257   3.4197   1.2516
 NJM  C03   C  CR16  0  -0.231   1.8442   2.3358   1.5444
 NJM  C04   C  CR6   0  -0.219   2.4377   1.6402   0.5037
 NJM  C05   C  CR16  0  -0.199   2.2091   2.0035  -0.8199
 NJM  C06   C  CR16  0  -0.268   1.3783   3.0740  -1.0933
 NJM  C11   C  CH2   0  -0.274   4.1028  -1.1790  -1.3067
 NJM  C12   C  CH2   0  -0.346   2.1238  -1.7474   0.1404
 NJM  C23   C  C     0  -0.394  -4.5751   2.1414  -0.1767
 NJM  C25   C  CH2   0  -0.500  -4.1698   2.3012  -1.6459
 NJM  C29   C  CR6   0   0.170  -1.4565  -4.3494  -0.0864
 NJM  C30   C  CR16  0  -0.306  -1.1594  -5.0849   1.0594
 NJM  C31   C  CR16  0  -0.240  -2.1154  -5.8978   1.6524
 NJM  C32   C  CR16  0  -0.272  -3.3889  -5.9884   1.1048
 NJM  C33   C  CR16  0  -0.242  -3.6955  -5.2623  -0.0381
 NJM  C34   C  CR16  0  -0.311  -2.7352  -4.4498  -0.6272
 NJM  C35   C  CH1   0  -0.251   4.9526  -2.4418  -1.1711
 NJM  C36   C  CH3   0  -0.654   5.7233  -2.6521  -2.4705
 NJM  C37   C  CH3   0  -0.652   5.8954  -2.3809   0.0229
 NJM  N10   N  N     0  -0.593   3.2757  -0.8981  -0.1341
 NJM  N16   N  NH1   0  -0.648  -1.6243  -1.3750  -0.2870
 NJM  O14   O  OH1   0  -0.654   0.8465  -0.9649  -1.7927
 NJM  O18   O  O     0  -0.506  -1.7953  -0.3065   1.7169
 NJM  O19   O  O2    0  -0.484  -3.0541   0.2935  -0.0488
 NJM  O22   O  O     0  -0.527  -3.0410   3.6720   0.6553
 NJM  O27   O  O     0  -0.494  -4.7050   4.4214  -0.7325
 NJM  O39   O  OH1   0  -0.685  -1.1541   4.7152  -1.2075
 NJM  S07   S  S     0   1.386   3.6019   0.3489   0.8716
 NJM  H131  H  HCH1  0   0.251   0.6371  -0.2206   0.0448
 NJM  H151  H  HCH1  0   0.272  -0.3395  -2.2324   1.0798
 NJM  H201  H  HCR5  0   0.280  -4.1417   0.9534   1.5709
 NJM  H212  H  HCH2  0   0.245  -2.5203   2.4522   2.2453
 NJM  H211  H  HCH2  0   0.237  -1.5878   2.2364   0.7618
 NJM  H241  H  H     0   0.250  -5.0363   3.8481   1.1770
 NJM  H262  H  HCH2  0   0.237  -3.9920   4.2293  -2.6678
 NJM  H261  H  HCH2  0   0.229  -5.6582   3.6992  -2.4076
 NJM  H281  H  HCH2  0   0.261  -0.6255  -3.3108  -1.7597
 NJM  H282  H  HCH2  0   0.274   0.5607  -3.9113  -0.6196
 NJM  H021  H  HCR6  0   0.267   0.5652   3.9670   2.0653
 NJM  H031  H  HCR6  0   0.281   2.0086   2.0473   2.5732
 NJM  H051  H  HCR6  0   0.283   2.6585   1.4529  -1.6359
 NJM  H061  H  HCR6  0   0.266   1.1985   3.3516  -2.1244
 NJM  H112  H  HCH2  0   0.260   4.7571  -0.3280  -1.4915
 NJM  H111  H  HCH2  0   0.252   3.4498  -1.2618  -2.1773
 NJM  H122  H  HCH2  0   0.279   2.0266  -1.9126   1.2142
 NJM  H121  H  HCH2  0   0.268   2.3463  -2.7282  -0.2846
 NJM  H231  H  H     0   0.288  -5.6037   1.7894  -0.0865
 NJM  H252  H  HCH2  0   0.271  -4.6312   1.5543  -2.2893
 NJM  H251  H  HCH2  0   0.248  -3.0898   2.2194  -1.7781
 NJM  H301  H  HCR6  0   0.246  -0.1663  -5.0256   1.4907
 NJM  H311  H  HCR6  0   0.254  -1.8647  -6.4632   2.5408
 NJM  H321  H  HCR6  0   0.254  -4.1346  -6.6248   1.5633
 NJM  H331  H  HCR6  0   0.254  -4.6842  -5.3283  -0.4739
 NJM  H341  H  HCR6  0   0.244  -2.9847  -3.8947  -1.5238
 NJM  H351  H  HCH1  0   0.227   4.2844  -3.3006  -1.0407
 NJM  H363  H  HCH3  0   0.219   6.4389  -1.8432  -2.6369
 NJM  H362  H  HCH3  0   0.234   6.2840  -3.5871  -2.4433
 NJM  H361  H  HCH3  0   0.229   5.0572  -2.6916  -3.3344
 NJM  H371  H  HCH3  0   0.218   6.5827  -1.5378  -0.0652
 NJM  H373  H  HCH3  0   0.225   5.3563  -2.2783   0.9652
 NJM  H372  H  HCH3  0   0.229   6.4908  -3.2929   0.0857
 NJM  H381  H  HCH2  0   0.223  -0.3770   5.4846   0.5643
 NJM  H382  H  HCH2  0   0.236   0.5525   5.7489  -0.9010
 NJM  H161  H  HNH1  0   0.396  -1.8891  -1.3046  -1.2587
 NJM  H141  H  HOH1  0   0.453   1.0715  -1.7814  -2.2521
 NJM  H391  H  HOH1  0   0.459  -1.8532   4.3381  -0.6521
 NJM  C38   C  CH2   0  -0.247  -0.0618   5.0138  -0.3744
 NJM  O08   O  OS    0  -0.652   4.9210   0.8599   0.5279
 NJM  O09   O  OS    0  -0.654   3.3442  -0.0720   2.2419

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
 NJM  O39  C38   single    1.406  0.020  1.406
 NJM  C38  C01   single    1.510  0.020  1.510
 NJM  C37  C35   single    1.523  0.020  1.523
 NJM  C01  C06   aromatic  1.396  0.020  1.396
 NJM  C01  C02   aromatic  1.389  0.020  1.389
 NJM  C06  C05   aromatic  1.382  0.020  1.382
 NJM  C02  C03   aromatic  1.389  0.020  1.389
 NJM  O14  C13   single    1.406  0.020  1.406
 NJM  C35  C11   single    1.528  0.020  1.528
 NJM  C35  C36   single    1.525  0.020  1.525
 NJM  C11  N10   single    1.462  0.020  1.462
 NJM  C12  C13   single    1.526  0.020  1.526
 NJM  C12  N10   single    1.457  0.020  1.457
 NJM  C05  C04   aromatic  1.391  0.020  1.391
 NJM  C03  C04   aromatic  1.385  0.020  1.385
 NJM  C13  C15   single    1.539  0.020  1.539
 NJM  N10  S07   single    1.635  0.020  1.635
 NJM  C04  S07   single    1.777  0.020  1.777
 NJM  S07  O09   double    1.456  0.020  1.456
 NJM  S07  O08   double    1.456  0.020  1.456
 NJM  C15  C28   single    1.532  0.020  1.532
 NJM  C15  N16   single    1.447  0.020  1.447
 NJM  C28  C29   single    1.503  0.020  1.503
 NJM  N16  C17   single    1.346  0.020  1.346
 NJM  C29  C34   aromatic  1.392  0.020  1.392
 NJM  C29  C30   aromatic  1.394  0.020  1.394
 NJM  C17  O19   single    1.339  0.020  1.339
 NJM  C17  O18   double    1.214  0.020  1.214
 NJM  C34  C33   aromatic  1.389  0.020  1.389
 NJM  O19  C20   single    1.421  0.020  1.421
 NJM  O22  C21   single    1.421  0.020  1.421
 NJM  O22  C24   single    1.425  0.020  1.425
 NJM  C30  C31   aromatic  1.388  0.020  1.388
 NJM  C21  C20   single    1.544  0.020  1.544
 NJM  O27  C26   single    1.433  0.020  1.433
 NJM  O27  C24   single    1.375  0.020  1.375
 NJM  C20  C23   single    1.520  0.020  1.520
 NJM  C26  C25   single    1.525  0.020  1.525
 NJM  C33  C32   aromatic  1.388  0.020  1.388
 NJM  C24  C23   single    1.522  0.020  1.522
 NJM  C25  C23   single    1.532  0.020  1.532
 NJM  C31  C32   aromatic  1.389  0.020  1.389
 NJM  C13  H131  single    0.970  0.020  1.090
 NJM  C15  H151  single    0.970  0.020  1.090
 NJM  C20  H201  single    0.970  0.020  1.090
 NJM  C21  H212  single    0.970  0.020  1.090
 NJM  C21  H211  single    0.970  0.020  1.090
 NJM  C24  H241  single    0.970  0.020  1.090
 NJM  C26  H262  single    0.970  0.020  1.090
 NJM  C26  H261  single    0.970  0.020  1.090
 NJM  C28  H281  single    0.970  0.020  1.090
 NJM  C28  H282  single    0.970  0.020  1.090
 NJM  C02  H021  single    0.930  0.020  1.080
 NJM  C03  H031  single    0.930  0.020  1.080
 NJM  C05  H051  single    0.930  0.020  1.080
 NJM  C06  H061  single    0.930  0.020  1.080
 NJM  C11  H112  single    0.970  0.020  1.090
 NJM  C11  H111  single    0.970  0.020  1.090
 NJM  C12  H122  single    0.970  0.020  1.090
 NJM  C12  H121  single    0.970  0.020  1.090
 NJM  C23  H231  single    0.970  0.020  1.090
 NJM  C25  H252  single    0.970  0.020  1.090
 NJM  C25  H251  single    0.970  0.020  1.090
 NJM  C30  H301  single    0.930  0.020  1.080
 NJM  C31  H311  single    0.930  0.020  1.080
 NJM  C32  H321  single    0.930  0.020  1.080
 NJM  C33  H331  single    0.930  0.020  1.080
 NJM  C34  H341  single    0.930  0.020  1.080
 NJM  C35  H351  single    0.970  0.020  1.090
 NJM  C36  H363  single    0.970  0.020  1.090
 NJM  C36  H362  single    0.970  0.020  1.090
 NJM  C36  H361  single    0.970  0.020  1.090
 NJM  C37  H371  single    0.970  0.020  1.090
 NJM  C37  H373  single    0.970  0.020  1.090
 NJM  C37  H372  single    0.970  0.020  1.090
 NJM  C38  H381  single    0.970  0.020  1.090
 NJM  C38  H382  single    0.970  0.020  1.090
 NJM  N16  H161  single    0.890  0.020  1.040
 NJM  O14  H141  single    0.850  0.020  0.980
 NJM  O39  H391  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
 NJM  H131  C13  O14   105.12  3.000
 NJM  H131  C13  C12   107.88  3.000
 NJM  O14   C13  C12   112.99  3.000
 NJM  H131  C13  C15   106.15  3.000
 NJM  C12   C13  C15   111.92  3.000
 NJM  O14   C13  C15   112.21  3.000
 NJM  H151  C15  N16   107.78  3.000
 NJM  H151  C15  C28   108.65  3.000
 NJM  N16   C15  C28   108.93  3.000
 NJM  H151  C15  C13   107.86  3.000
 NJM  N16   C15  C13   109.66  3.000
 NJM  C28   C15  C13   113.79  3.000
 NJM  O19   C17  O18   123.59  3.000
 NJM  O18   C17  N16   125.59  3.000
 NJM  O19   C17  N16   110.82  3.000
 NJM  H201  C20  O19   109.37  3.000
 NJM  H201  C20  C23   110.31  3.000
 NJM  O19   C20  C23   109.13  3.000
 NJM  H201  C20  C21   110.15  3.000
 NJM  C23   C20  C21   103.63  3.000
 NJM  O19   C20  C21   114.10  3.000
 NJM  H211  C21  H212  107.90  3.000
 NJM  H211  C21  O22   108.28  3.000
 NJM  H212  C21  O22   110.28  3.000
 NJM  H211  C21  C20   112.80  3.000
 NJM  H212  C21  C20   110.66  3.000
 NJM  O22   C21  C20   106.90  3.000
 NJM  H241  C24  O27   109.26  3.000
 NJM  H241  C24  O22   109.70  3.000
 NJM  O27   C24  O22   109.89  3.000
 NJM  H241  C24  C23   115.61  3.000
 NJM  O27   C24  C23   108.33  3.000
 NJM  O22   C24  C23   103.87  3.000
 NJM  H261  C26  H262  108.07  3.000
 NJM  H261  C26  O27   108.39  3.000
 NJM  H262  C26  O27   109.57  3.000
 NJM  H261  C26  C25   111.66  3.000
 NJM  H262  C26  C25   112.60  3.000
 NJM  O27   C26  C25   106.46  3.000
 NJM  H282  C28  H281  106.46  3.000
 NJM  H282  C28  C29   109.48  3.000
 NJM  H281  C28  C29   109.79  3.000
 NJM  H282  C28  C15   109.50  3.000
 NJM  H281  C28  C15   109.71  3.000
 NJM  C29   C28  C15   111.75  3.000
 NJM  C38   C01  C06   120.27  3.000
 NJM  C06   C01  C02   118.73  3.000
 NJM  C38   C01  C02   121.00  3.000
 NJM  H021  C02  C03   119.09  3.000
 NJM  H021  C02  C01   119.79  3.000
 NJM  C03   C02  C01   121.12  3.000
 NJM  H031  C03  C04   121.05  3.000
 NJM  H031  C03  C02   119.89  3.000
 NJM  C04   C03  C02   119.06  3.000
 NJM  S07   C04  C05   119.62  3.000
 NJM  S07   C04  C03   119.34  3.000
 NJM  C05   C04  C03   120.87  3.000
 NJM  H051  C05  C06   119.63  3.000
 NJM  H051  C05  C04   121.08  3.000
 NJM  C06   C05  C04   119.28  3.000
 NJM  H061  C06  C05   119.12  3.000
 NJM  H061  C06  C01   119.96  3.000
 NJM  C05   C06  C01   120.90  3.000
 NJM  H111  C11  H112  106.46  3.000
 NJM  H111  C11  N10   108.41  3.000
 NJM  H112  C11  N10   109.01  3.000
 NJM  H111  C11  C35   109.93  3.000
 NJM  H112  C11  C35   109.07  3.000
 NJM  N10   C11  C35   113.71  3.000
 NJM  H121  C12  H122  105.38  3.000
 NJM  H121  C12  N10   106.81  3.000
 NJM  H122  C12  N10   110.13  3.000
 NJM  H121  C12  C13   110.92  3.000
 NJM  H122  C12  C13   109.32  3.000
 NJM  N10   C12  C13   113.92  3.000
 NJM  H231  C23  C25   111.24  3.000
 NJM  H231  C23  C24   111.87  3.000
 NJM  C25   C23  C24   100.57  3.000
 NJM  H231  C23  C20   112.43  3.000
 NJM  C25   C23  C20   116.28  3.000
 NJM  C24   C23  C20   103.52  3.000
 NJM  H251  C25  H252  107.25  3.000
 NJM  H251  C25  C23   111.72  3.000
 NJM  H252  C25  C23   112.52  3.000
 NJM  H251  C25  C26   110.97  3.000
 NJM  H252  C25  C26   111.79  3.000
 NJM  C23   C25  C26   102.64  3.000
 NJM  C34   C29  C30   118.51  3.000
 NJM  C30   C29  C28   120.23  3.000
 NJM  C34   C29  C28   121.24  3.000
 NJM  H301  C30  C31   119.53  3.000
 NJM  H301  C30  C29   119.57  3.000
 NJM  C31   C30  C29   120.90  3.000
 NJM  H311  C31  C32   120.12  3.000
 NJM  H311  C31  C30   119.81  3.000
 NJM  C32   C31  C30   120.08  3.000
 NJM  H321  C32  C33   120.27  3.000
 NJM  H321  C32  C31   120.20  3.000
 NJM  C33   C32  C31   119.53  3.000
 NJM  H331  C33  C34   119.76  3.000
 NJM  H331  C33  C32   120.08  3.000
 NJM  C34   C33  C32   120.16  3.000
 NJM  H341  C34  C33   119.43  3.000
 NJM  H341  C34  C29   119.74  3.000
 NJM  C33   C34  C29   120.83  3.000
 NJM  H351  C35  C37   108.39  3.000
 NJM  H351  C35  C36   107.54  3.000
 NJM  C37   C35  C36   111.14  3.000
 NJM  H351  C35  C11   108.61  3.000
 NJM  C36   C35  C11   108.62  3.000
 NJM  C37   C35  C11   112.39  3.000
 NJM  H361  C36  H362  107.60  3.000
 NJM  H361  C36  H363  107.81  3.000
 NJM  H362  C36  H363  107.56  3.000
 NJM  H361  C36  C35   111.77  3.000
 NJM  H362  C36  C35   110.90  3.000
 NJM  H363  C36  C35   111.01  3.000
 NJM  H372  C37  H373  107.38  3.000
 NJM  H372  C37  H371  107.86  3.000
 NJM  H373  C37  H371  107.97  3.000
 NJM  H372  C37  C35   110.47  3.000
 NJM  H373  C37  C35   112.05  3.000
 NJM  H371  C37  C35   110.95  3.000
 NJM  S07   N10  C12   119.10  3.000
 NJM  S07   N10  C11   121.80  3.000
 NJM  C12   N10  C11   119.10  3.000
 NJM  H161  N16  C17   117.33  3.000
 NJM  H161  N16  C15   116.62  3.000
 NJM  C17   N16  C15   121.56  3.000
 NJM  H141  O14  C13   109.48  3.000
 NJM  C20   O19  C17   116.93  3.000
 NJM  C24   O22  C21   109.41  3.000
 NJM  C26   O27  C24   110.21  3.000
 NJM  H391  O39  C38   107.67  3.000
 NJM  O09   S07  O08   118.94  3.000
 NJM  O08   S07  N10   107.66  3.000
 NJM  O09   S07  N10   108.84  3.000
 NJM  O08   S07  C04   106.84  3.000
 NJM  O09   S07  C04   106.79  3.000
 NJM  N10   S07  C04   107.22  3.000
 NJM  H382  C38  H381  106.57  3.000
 NJM  H382  C38  O39   107.10  3.000
 NJM  H381  C38  O39   112.03  3.000
 NJM  H382  C38  C01   108.49  3.000
 NJM  H381  C38  C01   109.11  3.000
 NJM  O39   C38  C01   113.24  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
 NJM  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 NJM  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 NJM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NJM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NJM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NJM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NJM  CONST_07  C32   C33  C34  C29     0.00   0.0  0
 NJM  CONST_08  C32   C31  C30  C29     0.00   0.0  0
 NJM  CONST_09  C33   C34  C29  C30     0.00   0.0  0
 NJM  CONST_10  C33   C32  C31  C30     0.00   0.0  0
 NJM  CONST_11  C34   C29  C30  C31     0.00   0.0  0
 NJM  CONST_12  C34   C33  C32  C31     0.00   0.0  0
 NJM  CONST_13  C33   C34  C29  C28   180.00   0.0  0
 NJM  CONST_14  C31   C30  C29  C28   180.00   0.0  0
 NJM  CONST_15  S07   C04  C03  C02   180.00   0.0  0
 NJM  CONST_16  C38   C01  C02  C03   180.00   0.0  0
 NJM  CONST_17  C38   C01  C06  C05   180.00   0.0  0
 NJM  CONST_18  S07   C04  C05  C06   180.00   0.0  0
 NJM  CONST_19  H051  C05  C06  C01   180.00   0.0  0
 NJM  CONST_20  H031  C03  C02  C01   180.00   0.0  0
 NJM  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NJM  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NJM  CONST_23  H331  C33  C34  C29   180.00   0.0  0
 NJM  CONST_24  H311  C31  C30  C29   180.00   0.0  0
 NJM  CONST_25  H341  C34  C29  C30   180.00   0.0  0
 NJM  CONST_26  H321  C32  C31  C30   180.00   0.0  0
 NJM  CONST_27  H301  C30  C31  C32   180.00   0.0  0
 NJM  Var_01    C25   C26  O27  C24    -5.27  30.0  1
 NJM  Var_02    O27   C26  C25  C23    24.63  30.0  1
 NJM  Var_03    H212  C21  O22  C24  -102.22  30.0  1
 NJM  Var_04    C34   C29  C28  C15    94.84  30.0  2
 NJM  Var_05    O39   C38  C01  C02  -122.76  30.0  1
 NJM  Var_06    N10   S07  C04  C03   137.57  30.0  2
 NJM  Var_07    N16   C17  O19  C20  -176.49  30.0  1
 NJM  Var_08    C11   N10  S07  C04   103.40  30.0  3
 NJM  Var_09    O19   C17  N16  C15   164.14  30.0  2
 NJM  Var_10    C35   C11  N10  C12   -71.47  30.0  2
 NJM  Var_11    N10   C11  C35  C36   177.87  30.0  3
 NJM  Var_12    H371  C37  C35  C11   -60.02  30.0  3
 NJM  Var_13    H363  C36  C35  C11    64.88  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
 NJM  chir_01  C13  O14  C12  C15  positiv
 NJM  chir_02  C15  N16  C28  C13  negativ
 NJM  chir_03  C20  O19  C21  C23  negativ
 NJM  chir_04  C24  O22  O27  C23  negativ
 NJM  chir_05  C23  C25  C24  C20  positiv

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
 NJM  plan-1  C01   0.020
 NJM  plan-1  C02   0.020
 NJM  plan-1  C03   0.020
 NJM  plan-1  C04   0.020
 NJM  plan-1  C05   0.020
 NJM  plan-1  C06   0.020
 NJM  plan-1  S07   0.020
 NJM  plan-1  H021  0.020
 NJM  plan-1  H031  0.020
 NJM  plan-1  H051  0.020
 NJM  plan-1  H061  0.020
 NJM  plan-1  C38   0.020
 NJM  plan-2  C28   0.020
 NJM  plan-2  C29   0.020
 NJM  plan-2  C30   0.020
 NJM  plan-2  C31   0.020
 NJM  plan-2  C32   0.020
 NJM  plan-2  C33   0.020
 NJM  plan-2  C34   0.020
 NJM  plan-2  H301  0.020
 NJM  plan-2  H311  0.020
 NJM  plan-2  H321  0.020
 NJM  plan-2  H331  0.020
 NJM  plan-2  H341  0.020
 NJM  plan-3  C17   0.020
 NJM  plan-3  N16   0.020
 NJM  plan-3  O18   0.020
 NJM  plan-3  O19   0.020

