# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 16:35:39 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]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(cc4)[C@H](C)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
 NJA  NJA  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  80  40  .  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_NJA
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
 NJA  C13   C  CH2   0  -0.350   1.7921  -2.0007  -0.2827
 NJA  C21   C  CR15  0   0.036  -4.9971   0.3050   0.5017
 NJA  C22   C  CH2   0  -0.205  -5.1666   0.5957   1.9916
 NJA  C24   C  CR15  0  -0.440  -5.8483   1.4002  -0.1257
 NJA  C26   C  CH2   0  -0.476  -5.1836   2.7762  -0.2166
 NJA  C01   C  CR6   0   0.101   4.6458   3.4629  -0.0525
 NJA  C02   C  CR16  0  -0.289   5.2779   2.5685   0.8093
 NJA  C03   C  CR16  0  -0.227   5.1839   1.2019   0.6168
 NJA  C04   C  CR6   0  -0.208   4.4238   0.7138  -0.4418
 NJA  C05   C  CR16  0  -0.197   3.8030   1.5875  -1.3215
 NJA  C06   C  CR16  0  -0.318   3.9239   2.9555  -1.1269
 NJA  C11   C  CH2   0  -0.297   3.2133  -1.5093   1.7183
 NJA  C12   C  CH1   0  -0.228   3.9460  -2.6815   2.3721
 NJA  C14   C  CH1   0   0.031   0.7233  -0.9144  -0.2467
 NJA  C16   C  CH1   0  -0.104  -0.6803  -1.4967  -0.4585
 NJA  C25   C  CR15  0   0.338  -6.9494   1.6097   0.9258
 NJA  C27   C  CH2   0  -0.173  -6.3271   3.7020   0.1591
 NJA  C29   C  CH2   0  -0.552  -0.8554  -2.2116  -1.8112
 NJA  C30   C  CR6   0   0.141  -2.2474  -2.7554  -1.9636
 NJA  C31   C  CR16  0  -0.289  -2.5889  -3.9885  -1.4138
 NJA  C32   C  CR16  0  -0.241  -3.8911  -4.4613  -1.4816
 NJA  C33   C  CR16  0  -0.270  -4.8772  -3.7012  -2.0982
 NJA  C34   C  CR16  0  -0.236  -4.5474  -2.4737  -2.6555
 NJA  C35   C  CR16  0  -0.311  -3.2405  -2.0081  -2.5911
 NJA  C36   C  CH3   0  -0.694   3.9103   5.3368   1.4236
 NJA  C37   C  CH1   0  -0.015   4.7557   4.9508   0.2136
 NJA  C39   C  CH3   0  -0.659   3.8528  -2.5302   3.8867
 NJA  C40   C  CH3   0  -0.667   3.4047  -4.0307   1.9187
 NJA  N10   N  N     0  -0.589   3.0727  -1.5802   0.2656
 NJA  N17   N  NH1   0  -0.659  -1.6537  -0.4375  -0.3182
 NJA  O08   O  OS    0  -0.655   3.9050  -1.2811  -2.0679
 NJA  O09   O  OS    0  -0.650   5.5384  -1.6020  -0.1902
 NJA  O15   O  OH1   0  -0.652   1.0013   0.1444  -1.1313
 NJA  O19   O  O     0  -0.499  -3.1262  -1.5470   1.0242
 NJA  O20   O  O2    0  -0.491  -3.6690   0.3954   0.0210
 NJA  O23   O  O     0  -0.497  -6.5288   0.9673   2.1020
 NJA  O28   O  O2    0  -0.503  -7.0819   2.9889   1.1287
 NJA  O38   O  OH1   0  -0.656   4.4461   5.7306  -0.9147
 NJA  S07   S  S     0   1.390   4.2908  -1.0372  -0.6852
 NJA  H131  H  HCH2  0   0.273   1.4580  -2.8567   0.3076
 NJA  H132  H  HCH2  0   0.279   1.9370  -2.3813  -1.2935
 NJA  H211  H  HCR5  0   0.265  -5.4146  -0.6775   0.2640
 NJA  H222  H  HCH2  0   0.217  -4.4912   1.4017   2.3077
 NJA  H241  H  HCR5  0   0.287  -6.2625   1.1015  -1.0895
 NJA  H261  H  HCH2  0   0.246  -4.3668   2.8811   0.5005
 NJA  H262  H  HCH2  0   0.261  -4.7854   2.9875  -1.2076
 NJA  H021  H  HCR6  0   0.264   5.8679   2.9422   1.6380
 NJA  H031  H  HCR6  0   0.283   5.7171   0.5327   1.2780
 NJA  H051  H  HCR6  0   0.268   3.2476   1.2216  -2.1717
 NJA  H061  H  HCR6  0   0.258   3.4496   3.6186  -1.8379
 NJA  H112  H  HCH2  0   0.257   2.1989  -1.4469   2.1207
 NJA  H111  H  HCH2  0   0.263   3.6871  -0.5667   2.0089
 NJA  H121  H  HCH1  0   0.234   4.9995  -2.6244   2.0885
 NJA  H141  H  HCH1  0   0.254   0.7189  -0.4643   0.7517
 NJA  H161  H  HCH1  0   0.272  -0.8577  -2.2148   0.3443
 NJA  H251  H  HCR5  0   0.226  -7.9212   1.1870   0.6531
 NJA  H272  H  HCH2  0   0.239  -5.9940   4.6435   0.5978
 NJA  H271  H  HCH2  0   0.212  -6.9477   3.9360  -0.7138
 NJA  H291  H  HCH2  0   0.250  -0.6481  -1.5097  -2.6245
 NJA  H292  H  HCH2  0   0.268  -0.1274  -3.0220  -1.8921
 NJA  H311  H  HCR6  0   0.242  -1.8277  -4.5826  -0.9203
 NJA  H321  H  HCR6  0   0.251  -4.1384  -5.4235  -1.0515
 NJA  H331  H  HCR6  0   0.252  -5.8949  -4.0668  -2.1487
 NJA  H341  H  HCR6  0   0.250  -5.3075  -1.8775  -3.1443
 NJA  H351  H  HCR6  0   0.247  -2.9914  -1.0506  -3.0338
 NJA  H363  H  HCH3  0   0.242   4.2300   4.7970   2.3145
 NJA  H362  H  HCH3  0   0.246   4.0014   6.4042   1.6273
 NJA  H361  H  HCH3  0   0.233   2.8565   5.1028   1.2556
 NJA  H371  H  HCH1  0   0.250   5.8032   5.1675   0.4442
 NJA  H392  H  HCH3  0   0.218   2.8180  -2.6132   4.2284
 NJA  H391  H  HCH3  0   0.234   4.4301  -3.3063   4.3903
 NJA  H393  H  HCH3  0   0.228   4.2369  -1.5643   4.2203
 NJA  H402  H  HCH3  0   0.214   2.3447  -4.1394   2.1628
 NJA  H401  H  HCH3  0   0.233   3.5217  -4.1713   0.8433
 NJA  H403  H  HCH3  0   0.236   3.9382  -4.8431   2.4141
 NJA  H171  H  HNH1  0   0.393  -1.5798   0.3314  -0.9684
 NJA  H151  H  HOH1  0   0.448   1.1684  -0.2088  -2.0115
 NJA  H381  H  HOH1  0   0.452   3.4889   5.7987  -0.9964
 NJA  C18   C  C     0   0.768  -2.8389  -0.6222   0.2971
 NJA  H221  H  HCH2  0   0.250  -4.9909  -0.2688   2.6297

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
 NJA  O38  C37   single    1.406  0.020  1.406
 NJA  C37  C36   single    1.526  0.020  1.526
 NJA  C37  C01   single    1.515  0.020  1.515
 NJA  C01  C02   aromatic  1.394  0.020  1.394
 NJA  C01  C06   aromatic  1.390  0.020  1.390
 NJA  C02  C03   aromatic  1.383  0.020  1.383
 NJA  C39  C12   single    1.525  0.020  1.525
 NJA  C06  C05   aromatic  1.387  0.020  1.387
 NJA  O15  C14   single    1.407  0.020  1.407
 NJA  C03  C04   aromatic  1.392  0.020  1.392
 NJA  C11  C12   single    1.529  0.020  1.529
 NJA  C11  N10   single    1.461  0.020  1.461
 NJA  C12  C40   single    1.523  0.020  1.523
 NJA  C13  C14   single    1.524  0.020  1.524
 NJA  C13  N10   single    1.455  0.020  1.455
 NJA  C05  C04   aromatic  1.387  0.020  1.387
 NJA  C14  C16   single    1.534  0.020  1.534
 NJA  C04  S07   single    1.773  0.020  1.773
 NJA  N10  S07   single    1.638  0.020  1.638
 NJA  S07  O08   double    1.456  0.020  1.456
 NJA  S07  O09   double    1.456  0.020  1.456
 NJA  C16  C29   single    1.540  0.020  1.540
 NJA  C16  N17   single    1.445  0.020  1.445
 NJA  C29  C30   single    1.502  0.020  1.502
 NJA  N17  C18   single    1.348  0.020  1.348
 NJA  C18  O20   single    1.342  0.020  1.342
 NJA  C18  O19   double    1.211  0.020  1.211
 NJA  C30  C35   aromatic  1.392  0.020  1.392
 NJA  C30  C31   aromatic  1.393  0.020  1.393
 NJA  O20  C21   single    1.415  0.020  1.415
 NJA  C35  C34   aromatic  1.389  0.020  1.389
 NJA  C31  C32   aromatic  1.387  0.020  1.387
 NJA  C22  O23   single    1.416  0.020  1.416
 NJA  C22  C21   single    1.527  0.020  1.527
 NJA  O23  C25   single    1.405  0.020  1.405
 NJA  C21  C24   single    1.522  0.020  1.522
 NJA  O28  C27   single    1.421  0.020  1.421
 NJA  O28  C25   single    1.400  0.020  1.400
 NJA  C34  C33   aromatic  1.388  0.020  1.388
 NJA  C27  C26   single    1.519  0.020  1.519
 NJA  C25  C24   single    1.537  0.020  1.537
 NJA  C32  C33   aromatic  1.389  0.020  1.389
 NJA  C24  C26   single    1.531  0.020  1.531
 NJA  C13  H131  single    0.970  0.020  1.090
 NJA  C13  H132  single    0.970  0.020  1.090
 NJA  C21  H211  single    0.970  0.020  1.090
 NJA  C22  H221  single    0.970  0.020  1.090
 NJA  C22  H222  single    0.970  0.020  1.090
 NJA  C24  H241  single    0.970  0.020  1.090
 NJA  C26  H261  single    0.970  0.020  1.090
 NJA  C26  H262  single    0.970  0.020  1.090
 NJA  C02  H021  single    0.930  0.020  1.080
 NJA  C03  H031  single    0.930  0.020  1.080
 NJA  C05  H051  single    0.930  0.020  1.080
 NJA  C06  H061  single    0.930  0.020  1.080
 NJA  C11  H112  single    0.970  0.020  1.090
 NJA  C11  H111  single    0.970  0.020  1.090
 NJA  C12  H121  single    0.970  0.020  1.090
 NJA  C14  H141  single    0.970  0.020  1.090
 NJA  C16  H161  single    0.970  0.020  1.090
 NJA  C25  H251  single    0.970  0.020  1.090
 NJA  C27  H272  single    0.970  0.020  1.090
 NJA  C27  H271  single    0.970  0.020  1.090
 NJA  C29  H291  single    0.970  0.020  1.090
 NJA  C29  H292  single    0.970  0.020  1.090
 NJA  C31  H311  single    0.930  0.020  1.080
 NJA  C32  H321  single    0.930  0.020  1.080
 NJA  C33  H331  single    0.930  0.020  1.080
 NJA  C34  H341  single    0.930  0.020  1.080
 NJA  C35  H351  single    0.930  0.020  1.080
 NJA  C36  H363  single    0.970  0.020  1.090
 NJA  C36  H362  single    0.970  0.020  1.090
 NJA  C36  H361  single    0.970  0.020  1.090
 NJA  C37  H371  single    0.970  0.020  1.090
 NJA  C39  H392  single    0.970  0.020  1.090
 NJA  C39  H391  single    0.970  0.020  1.090
 NJA  C39  H393  single    0.970  0.020  1.090
 NJA  C40  H402  single    0.970  0.020  1.090
 NJA  C40  H401  single    0.970  0.020  1.090
 NJA  C40  H403  single    0.970  0.020  1.090
 NJA  N17  H171  single    0.890  0.020  1.040
 NJA  O15  H151  single    0.850  0.020  0.980
 NJA  O38  H381  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
 NJA  H132  C13  H131  105.56  3.000
 NJA  H132  C13  N10   109.48  3.000
 NJA  H131  C13  N10   106.98  3.000
 NJA  H132  C13  C14   111.35  3.000
 NJA  H131  C13  C14   109.35  3.000
 NJA  N10   C13  C14   113.71  3.000
 NJA  H211  C21  O20   109.99  3.000
 NJA  H211  C21  C24   110.07  3.000
 NJA  O20   C21  C24   109.80  3.000
 NJA  H211  C21  C22   109.91  3.000
 NJA  C24   C21  C22   101.71  3.000
 NJA  O20   C21  C22   115.04  3.000
 NJA  H222  C22  H221  108.35  3.000
 NJA  H222  C22  O23   112.12  3.000
 NJA  H221  C22  O23   108.54  3.000
 NJA  H222  C22  C21   110.62  3.000
 NJA  H221  C22  C21   113.74  3.000
 NJA  O23   C22  C21   103.45  3.000
 NJA  H241  C24  C25   111.71  3.000
 NJA  H241  C24  C26   111.02  3.000
 NJA  C25   C24  C26   103.25  3.000
 NJA  H241  C24  C21   112.30  3.000
 NJA  C26   C24  C21   115.36  3.000
 NJA  C25   C24  C21   102.51  3.000
 NJA  H262  C26  H261  107.79  3.000
 NJA  H262  C26  C27   112.47  3.000
 NJA  H261  C26  C27   110.01  3.000
 NJA  H262  C26  C24   112.79  3.000
 NJA  H261  C26  C24   111.85  3.000
 NJA  C27   C26  C24   101.91  3.000
 NJA  C37   C01  C06   122.12  3.000
 NJA  C06   C01  C02   118.63  3.000
 NJA  C37   C01  C02   119.25  3.000
 NJA  H021  C02  C03   118.96  3.000
 NJA  H021  C02  C01   119.90  3.000
 NJA  C03   C02  C01   121.14  3.000
 NJA  H031  C03  C04   121.16  3.000
 NJA  H031  C03  C02   119.52  3.000
 NJA  C04   C03  C02   119.31  3.000
 NJA  S07   C04  C05   120.11  3.000
 NJA  S07   C04  C03   119.46  3.000
 NJA  C05   C04  C03   120.41  3.000
 NJA  H051  C05  C06   119.32  3.000
 NJA  H051  C05  C04   121.10  3.000
 NJA  C06   C05  C04   119.57  3.000
 NJA  H061  C06  C05   118.30  3.000
 NJA  H061  C06  C01   120.79  3.000
 NJA  C05   C06  C01   120.91  3.000
 NJA  H111  C11  H112  104.77  3.000
 NJA  H111  C11  N10   110.33  3.000
 NJA  H112  C11  N10   106.23  3.000
 NJA  H111  C11  C12   109.84  3.000
 NJA  H112  C11  C12   109.33  3.000
 NJA  N10   C11  C12   115.72  3.000
 NJA  H121  C12  C40   108.16  3.000
 NJA  H121  C12  C39   108.15  3.000
 NJA  C40   C12  C39   111.22  3.000
 NJA  H121  C12  C11   108.12  3.000
 NJA  C40   C12  C11   112.43  3.000
 NJA  C39   C12  C11   108.62  3.000
 NJA  H141  C14  O15   105.35  3.000
 NJA  H141  C14  C16   106.15  3.000
 NJA  O15   C14  C16   112.31  3.000
 NJA  H141  C14  C13   108.49  3.000
 NJA  C16   C14  C13   111.57  3.000
 NJA  O15   C14  C13   112.50  3.000
 NJA  H161  C16  N17   107.53  3.000
 NJA  H161  C16  C29   108.79  3.000
 NJA  N17   C16  C29   110.42  3.000
 NJA  H161  C16  C14   107.27  3.000
 NJA  N17   C16  C14   108.94  3.000
 NJA  C29   C16  C14   113.67  3.000
 NJA  H251  C25  O28   109.42  3.000
 NJA  H251  C25  O23   107.34  3.000
 NJA  O28   C25  O23   110.95  3.000
 NJA  H251  C25  C24   114.40  3.000
 NJA  O28   C25  C24   107.53  3.000
 NJA  O23   C25  C24   107.22  3.000
 NJA  H271  C27  H272  107.99  3.000
 NJA  H271  C27  O28   110.47  3.000
 NJA  H272  C27  O28   108.73  3.000
 NJA  H271  C27  C26   111.06  3.000
 NJA  H272  C27  C26   113.32  3.000
 NJA  O28   C27  C26   105.24  3.000
 NJA  H292  C29  H291  107.14  3.000
 NJA  H292  C29  C30   109.97  3.000
 NJA  H291  C29  C30   109.41  3.000
 NJA  H292  C29  C16   109.49  3.000
 NJA  H291  C29  C16   109.49  3.000
 NJA  C30   C29  C16   111.26  3.000
 NJA  C35   C30  C31   118.58  3.000
 NJA  C31   C30  C29   120.51  3.000
 NJA  C35   C30  C29   120.82  3.000
 NJA  H311  C31  C32   119.64  3.000
 NJA  H311  C31  C30   119.52  3.000
 NJA  C32   C31  C30   120.85  3.000
 NJA  H321  C32  C33   120.03  3.000
 NJA  H321  C32  C31   119.87  3.000
 NJA  C33   C32  C31   120.10  3.000
 NJA  H331  C33  C34   120.22  3.000
 NJA  H331  C33  C32   120.22  3.000
 NJA  C34   C33  C32   119.57  3.000
 NJA  H341  C34  C35   119.80  3.000
 NJA  H341  C34  C33   120.11  3.000
 NJA  C35   C34  C33   120.10  3.000
 NJA  H351  C35  C34   119.57  3.000
 NJA  H351  C35  C30   119.62  3.000
 NJA  C34   C35  C30   120.81  3.000
 NJA  H361  C36  H362  108.60  3.000
 NJA  H361  C36  H363  107.61  3.000
 NJA  H362  C36  H363  107.92  3.000
 NJA  H361  C36  C37   111.00  3.000
 NJA  H362  C36  C37   110.45  3.000
 NJA  H363  C36  C37   111.13  3.000
 NJA  H371  C37  O38   105.67  3.000
 NJA  H371  C37  C36   108.26  3.000
 NJA  O38   C37  C36   111.97  3.000
 NJA  H371  C37  C01   107.51  3.000
 NJA  C36   C37  C01   110.33  3.000
 NJA  O38   C37  C01   112.80  3.000
 NJA  H393  C39  H391  107.60  3.000
 NJA  H393  C39  H392  107.74  3.000
 NJA  H391  C39  H392  107.63  3.000
 NJA  H393  C39  C12   111.70  3.000
 NJA  H391  C39  C12   110.83  3.000
 NJA  H392  C39  C12   111.15  3.000
 NJA  H403  C40  H401  107.42  3.000
 NJA  H403  C40  H402  107.38  3.000
 NJA  H401  C40  H402  108.14  3.000
 NJA  H403  C40  C12   110.53  3.000
 NJA  H401  C40  C12   111.69  3.000
 NJA  H402  C40  C12   111.48  3.000
 NJA  S07   N10  C11   119.30  3.000
 NJA  S07   N10  C13   122.11  3.000
 NJA  C11   N10  C13   118.25  3.000
 NJA  H171  N17  C18   117.55  3.000
 NJA  H171  N17  C16   116.51  3.000
 NJA  C18   N17  C16   122.41  3.000
 NJA  H151  O15  C14   109.44  3.000
 NJA  C18   O20  C21   117.53  3.000
 NJA  C25   O23  C22   110.05  3.000
 NJA  C27   O28  C25   110.20  3.000
 NJA  H381  O38  C37   109.03  3.000
 NJA  O09   S07  O08   119.00  3.000
 NJA  O09   S07  N10   108.14  3.000
 NJA  O08   S07  N10   107.37  3.000
 NJA  O09   S07  C04   105.79  3.000
 NJA  O08   S07  C04   108.40  3.000
 NJA  N10   S07  C04   107.67  3.000
 NJA  O20   C18  O19   123.77  3.000
 NJA  O19   C18  N17   125.96  3.000
 NJA  O20   C18  N17   110.24  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
 NJA  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 NJA  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 NJA  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 NJA  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 NJA  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 NJA  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 NJA  CONST_07  C33   C34  C35  C30     0.00   0.0  0
 NJA  CONST_08  C33   C32  C31  C30     0.00   0.0  0
 NJA  CONST_09  C34   C35  C30  C31     0.00   0.0  0
 NJA  CONST_10  C34   C33  C32  C31     0.00   0.0  0
 NJA  CONST_11  C35   C30  C31  C32     0.00   0.0  0
 NJA  CONST_12  C35   C34  C33  C32     0.00   0.0  0
 NJA  CONST_13  S07   C04  C03  C02   180.00   0.0  0
 NJA  CONST_14  C37   C01  C02  C03   180.00   0.0  0
 NJA  CONST_15  C37   C01  C06  C05   180.00   0.0  0
 NJA  CONST_16  S07   C04  C05  C06   180.00   0.0  0
 NJA  CONST_17  C34   C35  C30  C29   180.00   0.0  0
 NJA  CONST_18  C32   C31  C30  C29   180.00   0.0  0
 NJA  CONST_19  H031  C03  C02  C01   180.00   0.0  0
 NJA  CONST_20  H051  C05  C06  C01   180.00   0.0  0
 NJA  CONST_21  H061  C06  C01  C02   180.00   0.0  0
 NJA  CONST_22  H021  C02  C03  C04   180.00   0.0  0
 NJA  CONST_23  H341  C34  C35  C30   180.00   0.0  0
 NJA  CONST_24  H321  C32  C31  C30   180.00   0.0  0
 NJA  CONST_25  H351  C35  C30  C31   180.00   0.0  0
 NJA  CONST_26  H331  C33  C32  C31   180.00   0.0  0
 NJA  CONST_27  H311  C31  C32  C33   180.00   0.0  0
 NJA  Var_01    O28   C27  C26  C24    34.65  30.0  1
 NJA  Var_02    H221  C22  O23  C25  -152.95  30.0  1
 NJA  Var_03    N10   S07  C04  C03    85.28  30.0  2
 NJA  Var_04    C35   C30  C29  C16    93.01  30.0  2
 NJA  Var_05    C04   S07  N10  C13   107.43  30.0  3
 NJA  Var_06    N17   C18  O20  C21   174.99  30.0  1
 NJA  Var_07    C12   C11  N10  C13   101.32  30.0  2
 NJA  Var_08    C14   C13  N10  C11    77.04  30.0  3
 NJA  Var_09    O20   C18  N17  C16  -165.51  30.0  2
 NJA  Var_10    N10   C11  C12  C39  -173.21  30.0  2
 NJA  Var_11    H392  C39  C12  C11    64.75  30.0  3
 NJA  Var_12    H402  C40  C12  C11   -59.80  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
 NJA  chir_01  C21  O20  C22  C24  negativ
 NJA  chir_02  C24  C21  C25  C26  negativ
 NJA  chir_03  C14  O15  C13  C16  positiv
 NJA  chir_04  C16  N17  C29  C14  negativ
 NJA  chir_05  C25  O23  O28  C24  negativ
 NJA  chir_06  C37  O38  C36  C01  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
 NJA  plan-1  C01   0.020
 NJA  plan-1  C02   0.020
 NJA  plan-1  C03   0.020
 NJA  plan-1  C04   0.020
 NJA  plan-1  C05   0.020
 NJA  plan-1  C06   0.020
 NJA  plan-1  C37   0.020
 NJA  plan-1  S07   0.020
 NJA  plan-1  H021  0.020
 NJA  plan-1  H031  0.020
 NJA  plan-1  H051  0.020
 NJA  plan-1  H061  0.020
 NJA  plan-2  C29   0.020
 NJA  plan-2  C30   0.020
 NJA  plan-2  C31   0.020
 NJA  plan-2  C32   0.020
 NJA  plan-2  C33   0.020
 NJA  plan-2  C34   0.020
 NJA  plan-2  C35   0.020
 NJA  plan-2  H311  0.020
 NJA  plan-2  H321  0.020
 NJA  plan-2  H331  0.020
 NJA  plan-2  H341  0.020
 NJA  plan-2  H351  0.020
 NJA  plan-3  N17   0.020
 NJA  plan-3  O19   0.020
 NJA  plan-3  O20   0.020
 NJA  plan-3  C18   0.020

