# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 03:04:24 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: (3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C[C@H]1C[C@@H](C2=CN[C@](C[C@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CCOC4)(Cc5ccccc5)C2=O)c6ccccc16
#
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
 HH1  HH1  '(3S)-tetrahydrofuran-3-yl [(1S,2S)-3-{(2S)-4-[(1R,3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-2,3-dihydro-1H-pyrrol-2-yl}-1-benzyl-2-hydroxypropyl]carbamate'  ligand  87  46  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HH1
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
 HH1  O01   O  O2    0  -0.491  -5.1877  -1.6495  -0.0305
 HH1  C02   C  C     0   0.763  -4.1290  -0.9829  -0.5033
 HH1  O03   O  O     0  -0.508  -3.9483  -0.7433  -1.6782
 HH1  NP4   N  NH1   0  -0.669  -3.2935  -0.6527   0.5045
 HH1  C05   C  CH1   0  -0.100  -2.2392   0.3270   0.3562
 HH1  C06   C  CH1   0   0.038  -0.9086  -0.2051   0.9057
 HH1  O07   O  OH1   0  -0.661  -0.9733  -0.4264   2.2977
 HH1  C08   C  CH2   0  -0.452  -0.4643  -1.4399   0.1216
 HH1  C09   C  CR5   0   0.016   0.9950  -1.8798   0.2940
 HH1  C10   C  CH2   0  -0.480   1.2618  -3.1094  -0.5929
 HH1  C11   C  CR6   0   0.135   2.6975  -3.5532  -0.6323
 HH1  C12   C  CR16  0  -0.298   3.4965  -3.2516  -1.7331
 HH1  C13   C  CR16  0  -0.235   4.8206  -3.6637  -1.7919
 HH1  C14   C  CR16  0  -0.276   5.3730  -4.3811  -0.7399
 HH1  C15   C  CR16  0  -0.242   4.5877  -4.6881   0.3643
 HH1  C16   C  CR16  0  -0.298   3.2606  -4.2827   0.4138
 HH1  C17   C  CR5   0   0.354   1.9461  -0.7245  -0.0674
 HH1  O18   O  O     0  -0.455   2.0023  -0.2386  -1.1881
 HH1  C19   C  CR15  0  -0.399   3.7024   0.6770   1.2637
 HH1  C20   C  CH2   0  -0.423   3.2510   2.1108   0.9219
 HH1  C22   C  CR15  0  -0.307   4.5417   2.8553   0.5399
 HH1  C23   C  CR56  0   0.115   5.3893   1.7487  -0.0381
 HH1  C24   C  CR16  0  -0.345   6.5121   1.8299  -0.8467
 HH1  C25   C  CR16  0  -0.262   7.1386   0.6540  -1.2532
 HH1  C26   C  CR16  0  -0.268   6.6445  -0.5828  -0.8529
 HH1  C27   C  CR16  0  -0.311   5.5203  -0.6618  -0.0365
 HH1  C28   C  CR56  0   0.157   4.9039   0.5089   0.3652
 HH1  N29   N  NR15  0  -0.600   1.3452  -2.1397   1.6722
 HH1  C30   C  CR15  0   0.026   2.2330  -1.2387   2.0989
 HH1  C35   C  CR5   0  -0.081   2.6627  -0.3784   1.1249
 HH1  C36   C  CH2   0  -0.519  -2.6473   1.6569   1.0090
 HH1  C37   C  CR6   0   0.139  -3.9162   2.1930   0.4092
 HH1  C38   C  CR16  0  -0.302  -3.8818   2.9665  -0.7492
 HH1  C39   C  CR16  0  -0.241  -5.0539   3.4104  -1.3451
 HH1  C40   C  CR16  0  -0.273  -6.2852   3.0794  -0.7931
 HH1  C41   C  CR16  0  -0.229  -6.3334   2.3101   0.3612
 HH1  C42   C  CR16  0  -0.312  -5.1570   1.8764   0.9580
 HH1  C44   C  CH1   0  -0.051  -6.2112  -2.0173  -0.9604
 HH1  C45   C  CH2   0  -0.163  -7.0704  -0.8239  -1.3602
 HH1  O46   O  O2    0  -0.498  -8.0881  -0.7032  -0.3784
 HH1  C47   C  CH2   0  -0.150  -8.0440  -1.8080   0.5119
 HH1  C48   C  CH2   0  -0.518  -7.2105  -2.8665  -0.1959
 HH1  N1    N  NH2   0  -0.796   2.2926   5.3488  -0.3138
 HH1  O2    O  O     0  -0.499   3.8560   5.6780   1.2758
 HH1  HP4   H  HNH1  0   0.391  -3.6206  -0.8378   1.4411
 HH1  H05   H  HCH1  0   0.269  -2.1015   0.4990  -0.7124
 HH1  H06   H  HCH1  0   0.244  -0.1767   0.5979   0.7692
 HH1  H07   H  HOH1  0   0.442  -1.4428  -1.2513   2.4607
 HH1  H081  H  HCH2  0   0.248  -0.6092  -1.2415  -0.9437
 HH1  H082  H  HCH2  0   0.254  -1.1226  -2.2831   0.3608
 HH1  H101  H  HCH2  0   0.260   0.6239  -3.9245  -0.2387
 HH1  H102  H  HCH2  0   0.254   0.9277  -2.8691  -1.6042
 HH1  H12   H  HCR6  0   0.241   3.0733  -2.6919  -2.5582
 HH1  H13   H  HCR6  0   0.249   5.4217  -3.4213  -2.6588
 HH1  H14   H  HCR6  0   0.251   6.4060  -4.7020  -0.7818
 HH1  H15   H  HCR6  0   0.250   5.0074  -5.2533   1.1869
 HH1  H16   H  HCR6  0   0.238   2.6560  -4.5472   1.2724
 HH1  H19   H  HCR5  0   0.261   4.0579   0.6665   2.3028
 HH1  H201  H  HCH2  0   0.242   2.7121   2.5821   1.7446
 HH1  H202  H  HCH2  0   0.237   2.5837   2.0824   0.0563
 HH1  H22   H  HCR5  0   0.259   5.0273   3.2285   1.4503
 HH1  H24   H  HCR6  0   0.241   6.9012   2.7892  -1.1680
 HH1  H25   H  HCR6  0   0.248   8.0110   0.7038  -1.8924
 HH1  H26   H  HCR6  0   0.243   7.1315  -1.4914  -1.1846
 HH1  H27   H  HCR6  0   0.248   5.1230  -1.6254   0.2598
 HH1  H29   H  HNR5  0   0.398   0.7757  -2.6878   2.2936
 HH1  H30   H  HCR5  0   0.297   2.5510  -1.2501   3.1334
 HH1  H361  H  HCH2  0   0.252  -2.7691   1.5122   2.0851
 HH1  H362  H  HCH2  0   0.254  -1.8312   2.3715   0.8756
 HH1  H38   H  HCR6  0   0.243  -2.9253   3.2222  -1.1911
 HH1  H39   H  HCR6  0   0.250  -5.0062   4.0150  -2.2420
 HH1  H40   H  HCR6  0   0.251  -7.2009   3.4187  -1.2600
 HH1  H41   H  HCR6  0   0.248  -7.2878   2.0380   0.7929
 HH1  H42   H  HCR6  0   0.243  -5.2072   1.2796   1.8612
 HH1  H44   H  HCH1  0   0.271  -5.7773  -2.5283  -1.8208
 HH1  H451  H  HCH2  0   0.244  -6.5022   0.1065  -1.4235
 HH1  H452  H  HCH2  0   0.218  -7.5144  -1.0153  -2.3437
 HH1  H471  H  HCH2  0   0.226  -9.0610  -2.1456   0.7211
 HH1  H472  H  HCH2  0   0.206  -7.5854  -1.5165   1.4636
 HH1  H481  H  HCH2  0   0.257  -7.8196  -3.4240  -0.9097
 HH1  H482  H  HCH2  0   0.265  -6.7418  -3.5822   0.4790
 HH1  HN11  H  HNH2  0   0.399   1.6628   6.0305   0.0778
 HH1  HN12  H  HNH2  0   0.407   1.9897   4.8581  -1.1366
 HH1  C49   C  CH2   0  -0.567   4.3195   4.0359  -0.4016
 HH1  C1    C  C     0   0.515   3.4759   5.1015   0.2650
 HH1  H491  H  HCH2  0   0.252   3.8652   3.6868  -1.3315
 HH1  H492  H  HCH2  0   0.271   5.2784   4.4902  -0.6654

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
 HH1  O01  C02   single    1.337  0.020  1.337
 HH1  O01  C44   single    1.431  0.020  1.431
 HH1  C02  O03   double    1.213  0.020  1.213
 HH1  C02  NP4   single    1.350  0.020  1.350
 HH1  NP4  C05   single    1.447  0.020  1.447
 HH1  NP4  HP4   single    0.890  0.020  1.040
 HH1  C05  C06   single    1.535  0.020  1.535
 HH1  C05  C36   single    1.537  0.020  1.537
 HH1  C05  H05   single    0.970  0.020  1.090
 HH1  C06  O07   single    1.411  0.020  1.411
 HH1  C06  C08   single    1.529  0.020  1.529
 HH1  C06  H06   single    0.970  0.020  1.090
 HH1  O07  H07   single    0.850  0.020  0.980
 HH1  C08  C09   single    1.534  0.020  1.534
 HH1  C08  H081  single    0.970  0.020  1.090
 HH1  C08  H082  single    0.970  0.020  1.090
 HH1  C09  C10   single    1.539  0.020  1.539
 HH1  C09  C17   single    1.539  0.020  1.539
 HH1  C09  N29   single    1.446  0.020  1.446
 HH1  C10  C11   single    1.503  0.020  1.503
 HH1  C10  H101  single    0.970  0.020  1.090
 HH1  C10  H102  single    0.970  0.020  1.090
 HH1  C11  C12   aromatic  1.393  0.020  1.393
 HH1  C11  C16   aromatic  1.394  0.020  1.394
 HH1  C12  C13   aromatic  1.388  0.020  1.388
 HH1  C12  H12   single    0.930  0.020  1.080
 HH1  C13  C14   aromatic  1.388  0.020  1.388
 HH1  C13  H13   single    0.930  0.020  1.080
 HH1  C14  C15   aromatic  1.389  0.020  1.389
 HH1  C14  H14   single    0.930  0.020  1.080
 HH1  C15  C16   aromatic  1.389  0.020  1.389
 HH1  C15  H15   single    0.930  0.020  1.080
 HH1  C16  H16   single    0.930  0.020  1.080
 HH1  C17  O18   double    1.223  0.020  1.223
 HH1  C17  C35   single    1.433  0.020  1.433
 HH1  C19  C20   single    1.541  0.020  1.541
 HH1  C19  C28   single    1.510  0.020  1.510
 HH1  C19  C35   single    1.488  0.020  1.488
 HH1  C19  H19   single    0.970  0.020  1.090
 HH1  C20  C22   single    1.538  0.020  1.538
 HH1  C20  H201  single    0.970  0.020  1.090
 HH1  C20  H202  single    0.970  0.020  1.090
 HH1  C49  C22   single    1.526  0.020  1.526
 HH1  C49  C1    single    1.514  0.020  1.514
 HH1  C49  H491  single    0.970  0.020  1.090
 HH1  C49  H492  single    0.970  0.020  1.090
 HH1  C22  C23   single    1.509  0.020  1.509
 HH1  C22  H22   single    0.970  0.020  1.090
 HH1  C23  C24   aromatic  1.386  0.020  1.386
 HH1  C23  C28   aromatic  1.391  0.020  1.391
 HH1  C24  C25   aromatic  1.393  0.020  1.393
 HH1  C24  H24   single    0.930  0.020  1.080
 HH1  C25  C26   aromatic  1.391  0.020  1.391
 HH1  C25  H25   single    0.930  0.020  1.080
 HH1  C26  C27   aromatic  1.392  0.020  1.392
 HH1  C26  H26   single    0.930  0.020  1.080
 HH1  C27  C28   aromatic  1.383  0.020  1.383
 HH1  C27  H27   single    0.930  0.020  1.080
 HH1  N29  C30   single    1.335  0.020  1.335
 HH1  N29  H29   single    0.860  0.020  1.020
 HH1  C30  C35   double    1.369  0.020  1.369
 HH1  C30  H30   single    0.930  0.020  1.080
 HH1  C36  C37   single    1.502  0.020  1.502
 HH1  C36  H361  single    0.970  0.020  1.090
 HH1  C36  H362  single    0.970  0.020  1.090
 HH1  C37  C38   aromatic  1.393  0.020  1.393
 HH1  C37  C42   aromatic  1.393  0.020  1.393
 HH1  C38  C39   aromatic  1.388  0.020  1.388
 HH1  C38  H38   single    0.930  0.020  1.080
 HH1  C39  C40   aromatic  1.389  0.020  1.389
 HH1  C39  H39   single    0.930  0.020  1.080
 HH1  C40  C41   aromatic  1.388  0.020  1.388
 HH1  C40  H40   single    0.930  0.020  1.080
 HH1  C41  C42   aromatic  1.389  0.020  1.389
 HH1  C41  H41   single    0.930  0.020  1.080
 HH1  C42  H42   single    0.930  0.020  1.080
 HH1  C44  C45   single    1.524  0.020  1.524
 HH1  C44  C48   single    1.518  0.020  1.518
 HH1  C44  H44   single    0.970  0.020  1.090
 HH1  C45  O46   single    1.419  0.020  1.419
 HH1  C45  H451  single    0.970  0.020  1.090
 HH1  C45  H452  single    0.970  0.020  1.090
 HH1  O46  C47   single    1.420  0.020  1.420
 HH1  C47  C48   single    1.522  0.020  1.522
 HH1  C47  H471  single    0.970  0.020  1.090
 HH1  C47  H472  single    0.970  0.020  1.090
 HH1  C48  H481  single    0.970  0.020  1.090
 HH1  C48  H482  single    0.970  0.020  1.090
 HH1  C1   N1    single    1.340  0.020  1.340
 HH1  C1   O2    double    1.224  0.020  1.224
 HH1  N1   HN11  single    0.860  0.020  1.020
 HH1  N1   HN12  single    0.860  0.020  1.020

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
 HH1  C44   O01  C02   117.68  3.000
 HH1  NP4   C02  O03   125.64  3.000
 HH1  NP4   C02  O01   110.36  3.000
 HH1  O03   C02  O01   123.98  3.000
 HH1  HP4   NP4  C05   117.10  3.000
 HH1  HP4   NP4  C02   116.57  3.000
 HH1  C05   NP4  C02   122.68  3.000
 HH1  H05   C05  C36   108.25  3.000
 HH1  H05   C05  C06   107.22  3.000
 HH1  C36   C05  C06   112.22  3.000
 HH1  H05   C05  NP4   107.40  3.000
 HH1  C36   C05  NP4   110.42  3.000
 HH1  C06   C05  NP4   111.12  3.000
 HH1  H06   C06  C08   109.52  3.000
 HH1  H06   C06  O07   105.59  3.000
 HH1  C08   C06  O07   113.12  3.000
 HH1  H06   C06  C05   106.30  3.000
 HH1  C08   C06  C05   110.38  3.000
 HH1  O07   C06  C05   111.58  3.000
 HH1  H07   O07  C06   108.89  3.000
 HH1  H082  C08  H081  105.82  3.000
 HH1  H082  C08  C09   109.04  3.000
 HH1  H081  C08  C09   106.72  3.000
 HH1  H082  C08  C06   109.57  3.000
 HH1  H081  C08  C06   108.35  3.000
 HH1  C09   C08  C06   116.77  3.000
 HH1  N29   C09  C17   102.07  3.000
 HH1  N29   C09  C10   111.33  3.000
 HH1  C17   C09  C10   110.92  3.000
 HH1  N29   C09  C08   112.91  3.000
 HH1  C17   C09  C08   110.26  3.000
 HH1  C10   C09  C08   109.22  3.000
 HH1  H102  C10  H101  106.59  3.000
 HH1  H102  C10  C11   109.44  3.000
 HH1  H101  C10  C11   110.21  3.000
 HH1  H102  C10  C09   107.75  3.000
 HH1  H101  C10  C09   107.91  3.000
 HH1  C11   C10  C09   114.61  3.000
 HH1  C16   C11  C12   118.33  3.000
 HH1  C16   C11  C10   121.37  3.000
 HH1  C12   C11  C10   120.30  3.000
 HH1  H12   C12  C13   119.60  3.000
 HH1  H12   C12  C11   119.32  3.000
 HH1  C13   C12  C11   121.08  3.000
 HH1  H13   C13  C14   120.12  3.000
 HH1  H13   C13  C12   119.81  3.000
 HH1  C14   C13  C12   120.07  3.000
 HH1  H14   C14  C15   120.31  3.000
 HH1  H14   C14  C13   120.24  3.000
 HH1  C15   C14  C13   119.45  3.000
 HH1  H15   C15  C16   119.72  3.000
 HH1  H15   C15  C14   120.01  3.000
 HH1  C16   C15  C14   120.27  3.000
 HH1  H16   C16  C15   119.38  3.000
 HH1  H16   C16  C11   119.82  3.000
 HH1  C15   C16  C11   120.80  3.000
 HH1  C35   C17  O18   130.05  3.000
 HH1  C35   C17  C09   107.15  3.000
 HH1  O18   C17  C09   122.80  3.000
 HH1  H19   C19  C35   107.91  3.000
 HH1  H19   C19  C28   107.72  3.000
 HH1  C35   C19  C28   114.93  3.000
 HH1  H19   C19  C20   108.27  3.000
 HH1  C35   C19  C20   115.75  3.000
 HH1  C28   C19  C20   101.81  3.000
 HH1  H202  C20  H201  107.87  3.000
 HH1  H202  C20  C22   109.15  3.000
 HH1  H201  C20  C22   113.13  3.000
 HH1  H202  C20  C19   109.28  3.000
 HH1  H201  C20  C19   112.30  3.000
 HH1  C22   C20  C19   105.04  3.000
 HH1  H22   C22  C23   108.58  3.000
 HH1  H22   C22  C49   108.25  3.000
 HH1  C23   C22  C49   114.38  3.000
 HH1  H22   C22  C20   109.26  3.000
 HH1  C23   C22  C20   102.21  3.000
 HH1  C49   C22  C20   113.92  3.000
 HH1  C28   C23  C24   120.27  3.000
 HH1  C28   C23  C22   110.27  3.000
 HH1  C24   C23  C22   129.46  3.000
 HH1  H24   C24  C25   119.94  3.000
 HH1  H24   C24  C23   121.04  3.000
 HH1  C25   C24  C23   119.02  3.000
 HH1  H25   C25  C26   119.81  3.000
 HH1  H25   C25  C24   119.73  3.000
 HH1  C26   C25  C24   120.46  3.000
 HH1  H26   C26  C27   119.70  3.000
 HH1  H26   C26  C25   119.89  3.000
 HH1  C27   C26  C25   120.42  3.000
 HH1  H27   C27  C28   120.67  3.000
 HH1  H27   C27  C26   120.47  3.000
 HH1  C28   C27  C26   118.85  3.000
 HH1  C27   C28  C23   120.98  3.000
 HH1  C27   C28  C19   128.46  3.000
 HH1  C23   C28  C19   110.55  3.000
 HH1  H29   N29  C30   123.16  3.000
 HH1  H29   N29  C09   123.37  3.000
 HH1  C30   N29  C09   110.16  3.000
 HH1  H30   C30  C35   126.49  3.000
 HH1  H30   C30  N29   119.59  3.000
 HH1  C35   C30  N29   113.92  3.000
 HH1  C30   C35  C19   126.78  3.000
 HH1  C30   C35  C17   106.45  3.000
 HH1  C19   C35  C17   126.74  3.000
 HH1  H362  C36  H361  106.86  3.000
 HH1  H362  C36  C37   110.40  3.000
 HH1  H361  C36  C37   110.26  3.000
 HH1  H362  C36  C05   108.40  3.000
 HH1  H361  C36  C05   109.48  3.000
 HH1  C37   C36  C05   111.32  3.000
 HH1  C42   C37  C38   118.40  3.000
 HH1  C42   C37  C36   120.92  3.000
 HH1  C38   C37  C36   120.61  3.000
 HH1  H38   C38  C39   119.65  3.000
 HH1  H38   C38  C37   119.44  3.000
 HH1  C39   C38  C37   120.91  3.000
 HH1  H39   C39  C40   120.08  3.000
 HH1  H39   C39  C38   119.81  3.000
 HH1  C40   C39  C38   120.11  3.000
 HH1  H40   C40  C41   120.20  3.000
 HH1  H40   C40  C39   120.25  3.000
 HH1  C41   C40  C39   119.55  3.000
 HH1  H41   C41  C42   119.81  3.000
 HH1  H41   C41  C40   120.11  3.000
 HH1  C42   C41  C40   120.07  3.000
 HH1  H42   C42  C41   119.40  3.000
 HH1  H42   C42  C37   119.65  3.000
 HH1  C41   C42  C37   120.95  3.000
 HH1  H44   C44  C48   113.40  3.000
 HH1  H44   C44  C45   112.59  3.000
 HH1  C48   C44  C45   101.48  3.000
 HH1  H44   C44  O01   110.40  3.000
 HH1  C48   C44  O01   106.70  3.000
 HH1  C45   C44  O01   111.87  3.000
 HH1  H452  C45  H451  107.92  3.000
 HH1  H452  C45  O46   110.19  3.000
 HH1  H451  C45  O46   109.92  3.000
 HH1  H452  C45  C44   109.09  3.000
 HH1  H451  C45  C44   112.90  3.000
 HH1  O46   C45  C44   106.82  3.000
 HH1  C47   O46  C45   110.21  3.000
 HH1  H472  C47  H471  107.80  3.000
 HH1  H472  C47  C48   111.08  3.000
 HH1  H471  C47  C48   112.60  3.000
 HH1  H472  C47  O46   110.52  3.000
 HH1  H471  C47  O46   109.39  3.000
 HH1  C48   C47  O46   105.46  3.000
 HH1  H482  C48  H481  108.03  3.000
 HH1  H482  C48  C47   113.85  3.000
 HH1  H481  C48  C47   110.72  3.000
 HH1  H482  C48  C44   113.35  3.000
 HH1  H481  C48  C44   108.89  3.000
 HH1  C47   C48  C44   101.87  3.000
 HH1  HN12  N1   HN11  117.41  3.000
 HH1  HN12  N1   C1    121.99  3.000
 HH1  HN11  N1   C1    120.59  3.000
 HH1  H492  C49  H491  106.99  3.000
 HH1  H492  C49  C1    107.61  3.000
 HH1  H491  C49  C1    111.60  3.000
 HH1  H492  C49  C22   110.03  3.000
 HH1  H491  C49  C22   109.78  3.000
 HH1  C1    C49  C22   110.73  3.000
 HH1  O2    C1   N1    122.94  3.000
 HH1  O2    C1   C49   121.47  3.000
 HH1  N1    C1   C49   115.58  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
 HH1  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 HH1  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 HH1  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 HH1  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 HH1  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 HH1  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 HH1  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 HH1  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 HH1  CONST_09  C27   C28  C23  C24     0.00   0.0  0
 HH1  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 HH1  CONST_11  C28   C23  C24  C25     0.00   0.0  0
 HH1  CONST_12  C28   C27  C26  C25     0.00   0.0  0
 HH1  CONST_13  C40   C39  C38  C37     0.00   0.0  0
 HH1  CONST_14  C40   C41  C42  C37     0.00   0.0  0
 HH1  CONST_15  C41   C42  C37  C38     0.00   0.0  0
 HH1  CONST_16  C41   C40  C39  C38     0.00   0.0  0
 HH1  CONST_17  C42   C37  C38  C39     0.00   0.0  0
 HH1  CONST_18  C42   C41  C40  C39     0.00   0.0  0
 HH1  CONST_19  C13   C12  C11  C10   180.00   0.0  0
 HH1  CONST_20  C15   C16  C11  C10   180.00   0.0  0
 HH1  CONST_21  C39   C38  C37  C36   180.00   0.0  0
 HH1  CONST_22  C41   C42  C37  C36   180.00   0.0  0
 HH1  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 HH1  CONST_24  H15   C15  C16  C11   180.00   0.0  0
 HH1  CONST_25  H16   C16  C11  C12   180.00   0.0  0
 HH1  CONST_26  H14   C14  C13  C12   180.00   0.0  0
 HH1  CONST_27  H12   C12  C13  C14   180.00   0.0  0
 HH1  CONST_28  H27   C27  C28  C19     0.00   0.0  0
 HH1  CONST_29  H24   C24  C23  C22     0.00   0.0  0
 HH1  CONST_30  H25   C25  C24  C23   180.00   0.0  0
 HH1  CONST_31  H26   C26  C25  C24   180.00   0.0  0
 HH1  CONST_32  H39   C39  C38  C37   180.00   0.0  0
 HH1  CONST_33  H41   C41  C42  C37   180.00   0.0  0
 HH1  CONST_34  H42   C42  C37  C38   180.00   0.0  0
 HH1  CONST_35  H40   C40  C39  C38   180.00   0.0  0
 HH1  CONST_36  H38   C38  C39  C40   180.00   0.0  0
 HH1  CONST_37  HN11  N1   C1   C49   180.00   0.0  0
 HH1  CONST_38  HN12  N1   C1   C49     0.00   0.0  0
 HH1  Var_01    C19   C35  C17  C09   179.49  30.0  1
 HH1  Var_02    C35   C30  N29  C09    -4.79  30.0  1
 HH1  Var_03    N29   C30  C35  C17     2.00  30.0  1
 HH1  Var_04    O46   C47  C48  C44    33.59  30.0  1
 HH1  Var_05    C48   C47  O46  C45   -16.83  30.0  1
 HH1  Var_06    C12   C11  C10  C09  -102.63  30.0  2
 HH1  Var_07    H451  C45  O46  C47  -129.87  30.0  1
 HH1  Var_08    C38   C37  C36  C05   -85.39  30.0  2
 HH1  Var_09    N1    C1   C49  C22  -117.13  30.0  3
 HH1  Var_10    C05   NP4  C02  O01  -165.14  30.0  2

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
 HH1  chir_01  C05  NP4  C06  C36  positiv
 HH1  chir_02  C06  O07  C05  C08  positiv
 HH1  chir_03  C09  C17  N29  C08  negativ
 HH1  chir_04  C19  C20  C28  C35  positiv
 HH1  chir_05  C22  C23  C49  C20  negativ
 HH1  chir_06  C44  O01  C45  C48  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
 HH1  plan-1  C19   0.020
 HH1  plan-1  C22   0.020
 HH1  plan-1  C23   0.020
 HH1  plan-1  C24   0.020
 HH1  plan-1  C25   0.020
 HH1  plan-1  C26   0.020
 HH1  plan-1  C27   0.020
 HH1  plan-1  C28   0.020
 HH1  plan-1  H24   0.020
 HH1  plan-1  H25   0.020
 HH1  plan-1  H26   0.020
 HH1  plan-1  H27   0.020
 HH1  plan-2  C10   0.020
 HH1  plan-2  C11   0.020
 HH1  plan-2  C12   0.020
 HH1  plan-2  C13   0.020
 HH1  plan-2  C14   0.020
 HH1  plan-2  C15   0.020
 HH1  plan-2  C16   0.020
 HH1  plan-2  H12   0.020
 HH1  plan-2  H13   0.020
 HH1  plan-2  H14   0.020
 HH1  plan-2  H15   0.020
 HH1  plan-2  H16   0.020
 HH1  plan-3  C36   0.020
 HH1  plan-3  C37   0.020
 HH1  plan-3  C38   0.020
 HH1  plan-3  C39   0.020
 HH1  plan-3  C40   0.020
 HH1  plan-3  C41   0.020
 HH1  plan-3  C42   0.020
 HH1  plan-3  H38   0.020
 HH1  plan-3  H39   0.020
 HH1  plan-3  H40   0.020
 HH1  plan-3  H41   0.020
 HH1  plan-3  H42   0.020
 HH1  plan-4  C09   0.020
 HH1  plan-4  C17   0.020
 HH1  plan-4  O18   0.020
 HH1  plan-4  C35   0.020
 HH1  plan-5  N1    0.020
 HH1  plan-5  O2    0.020
 HH1  plan-5  HN11  0.020
 HH1  plan-5  HN12  0.020
 HH1  plan-5  C49   0.020
 HH1  plan-5  C1    0.020
 HH1  plan-6  C09   0.020
 HH1  plan-6  N29   0.020
 HH1  plan-6  C30   0.020
 HH1  plan-6  H29   0.020
 HH1  plan-7  O01   0.020
 HH1  plan-7  C02   0.020
 HH1  plan-7  O03   0.020
 HH1  plan-7  NP4   0.020

