# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 08:25:38 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-pyridin-3-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(Cc1ccc(cc1)c2cccnc2)C[C@@](O)(Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)C(C)(C)C
#
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
 4AH  4AH  'methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-pyridin-3-ylbenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  95  50  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4AH
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
 4AH  C1    C  CT    0   0.122  -3.0517  -0.4683  -0.5339
 4AH  C2    C  C     0   0.552  -2.9833  -0.4465   1.0026
 4AH  O3    O  O     0  -0.505  -3.3676  -1.3998   1.6675
 4AH  N4    N  NH1   0  -0.625  -2.5587   0.7053   1.5307
 4AH  C5    C  CR15  0  -0.125  -2.6756   1.0135   2.9278
 4AH  C6    C  CR56  0   0.082  -1.9401   2.2718   3.3053
 4AH  C7    C  CR16  0  -0.326  -0.7406   2.7622   2.8169
 4AH  C8    C  CR16  0  -0.264  -0.2484   3.9569   3.3354
 4AH  C9    C  CR16  0  -0.254  -0.9483   4.6368   4.3256
 4AH  C10   C  CR16  0  -0.340  -2.1523   4.1356   4.8137
 4AH  C11   C  CR56  0   0.106  -2.6441   2.9493   4.2952
 4AH  C12   C  CH2   0  -0.525  -3.8959   2.1951   4.6428
 4AH  C13   C  CR15  0   0.021  -4.1162   1.2939   3.4168
 4AH  O14   O  OH1   0  -0.662  -4.7850   1.9638   2.3774
 4AH  C24   C  CH2   0  -0.544  -4.5582  -0.3510  -0.8572
 4AH  C25   C  CR6   0   0.142  -4.8675  -0.2245  -2.3211
 4AH  C26   C  CR16  0  -0.316  -5.2690  -1.3356  -3.0596
 4AH  C27   C  CR16  0  -0.244  -5.5547  -1.2310  -4.4151
 4AH  C28   C  CR16  0  -0.271  -5.4482  -0.0036  -5.0537
 4AH  C29   C  CR16  0  -0.244  -5.0599   1.1149  -4.3257
 4AH  C30   C  CR16  0  -0.291  -4.7706   1.0038  -2.9734
 4AH  O36   O  OH1   0  -0.668  -2.3870   0.6257  -1.0981
 4AH  C41   C  CH2   0  -0.274  -2.4634  -1.7728  -1.0947
 4AH  N42   N  NT    0  -0.321  -1.0184  -1.6599  -1.2141
 4AH  N43   N  NH1   0  -0.507  -0.3207  -2.0635  -0.0979
 4AH  C44   C  CH2   0  -0.379  -0.4204  -2.2205  -2.4258
 4AH  C45   C  C     0   0.598   0.5271  -1.2298   0.5477
 4AH  O46   O  O     0  -0.453   0.5672  -0.0300   0.3593
 4AH  C47   C  CH1   0  -0.185   1.4701  -1.9389   1.5261
 4AH  C48   C  CT    0  -0.084   0.9857  -1.9562   3.0004
 4AH  C49   C  CH3   0  -0.664   0.7749  -0.5470   3.5480
 4AH  C50   C  CH3   0  -0.680  -0.3217  -2.7429   3.0962
 4AH  N51   N  NH1   0  -0.653   2.7708  -1.3380   1.3778
 4AH  C54   C  C     0   0.765   3.8624  -2.0428   1.0272
 4AH  O55   O  O     0  -0.515   3.8981  -3.2382   0.8187
 4AH  O56   O  O2    0  -0.485   4.9342  -1.2460   0.9466
 4AH  C78   C  CR6   0   0.131   0.9177  -1.5899  -2.6841
 4AH  C79   C  CR16  0  -0.285   2.0982  -2.1801  -2.2504
 4AH  C80   C  CR16  0  -0.291   3.3197  -1.5515  -2.4487
 4AH  C81   C  CR6   0   0.069   3.3893  -0.3212  -3.0994
 4AH  C82   C  CR16  0  -0.271   0.9863  -0.3579  -3.3284
 4AH  C83   C  CR16  0  -0.293   2.2025   0.2650  -3.5432
 4AH  C91   C  CH3   0  -0.436   6.1758  -1.8725   0.6414
 4AH  C92   C  CH3   0  -0.646   2.0452  -2.6748   3.8404
 4AH  C93   C  CR16  0  -0.317   6.2364   1.5508  -4.6986
 4AH  C94   C  CR16  0  -0.191   5.0050   0.9360  -4.5462
 4AH  C95   C  CR6   0  -0.011   4.6822   0.3493  -3.3248
 4AH  C96   C  CR16  0  -0.109   5.6353   0.4337  -2.3103
 4AH  N97   N  N     0  -0.399   6.8176   1.0161  -2.4471
 4AH  C98   C  CR16  0  -0.071   7.1117   1.5598  -3.6226
 4AH  H4    H  HNH1  0   0.398  -2.3652   1.4577   0.8877
 4AH  H5    H  HCR5  0   0.279  -2.2819   0.1736   3.5115
 4AH  H7    H  HCR6  0   0.253  -0.1907   2.2332   2.0472
 4AH  H8    H  HCR6  0   0.254   0.6840   4.3605   2.9620
 4AH  H9    H  HCR6  0   0.253  -0.5573   5.5675   4.7164
 4AH  H10   H  HCR6  0   0.249  -2.6980   4.6741   5.5790
 4AH  H121  H  HCH2  0   0.260  -4.7556   2.8340   4.8560
 4AH  H122  H  HCH2  0   0.256  -3.7315   1.5765   5.5310
 4AH  H13   H  HCR5  0   0.228  -4.6288   0.3649   3.6866
 4AH  H14   H  HOH1  0   0.454  -5.6907   2.1235   2.6591
 4AH  H241  H  HCH2  0   0.268  -5.0654  -1.2261  -0.4461
 4AH  H242  H  HCH2  0   0.266  -4.9485   0.5175  -0.3175
 4AH  H26   H  HCR6  0   0.251  -5.3698  -2.2957  -2.5661
 4AH  H27   H  HCR6  0   0.253  -5.8648  -2.1084  -4.9682
 4AH  H28   H  HCR6  0   0.253  -5.6721   0.0845  -6.1091
 4AH  H29   H  HCR6  0   0.252  -4.9842   2.0786  -4.8136
 4AH  H30   H  HCR6  0   0.242  -4.4783   1.8851  -2.4171
 4AH  H36   H  HOH1  0   0.453  -1.4532   0.3612  -1.1613
 4AH  H411  H  HCH2  0   0.258  -2.8587  -1.9201  -2.0995
 4AH  H412  H  HCH2  0   0.250  -2.7742  -2.6347  -0.4982
 4AH  H43   H  HNH1  0   0.393  -0.2551  -3.0613   0.0698
 4AH  H441  H  HCH2  0   0.247  -0.3298  -3.3128  -2.3583
 4AH  H442  H  HCH2  0   0.268  -1.0947  -2.0059  -3.2553
 4AH  H47   H  HCH1  0   0.275   1.5723  -2.9815   1.2166
 4AH  H491  H  HCH3  0   0.250  -0.0154  -0.0207   3.0152
 4AH  H492  H  HCH3  0   0.230   0.4849  -0.5968   4.5993
 4AH  H493  H  HCH3  0   0.225   1.6791   0.0619   3.4895
 4AH  H501  H  HCH3  0   0.226  -0.2092  -3.7553   2.6997
 4AH  H502  H  HCH3  0   0.235  -0.6196  -2.8373   4.1418
 4AH  H503  H  HCH3  0   0.255  -1.1462  -2.2620   2.5714
 4AH  H51   H  HNH1  0   0.399   2.8469  -0.3360   1.4584
 4AH  H79   H  HCR6  0   0.252   2.0725  -3.1444  -1.7564
 4AH  H80   H  HCR6  0   0.249   4.2284  -2.0426  -2.1214
 4AH  H82   H  HCR6  0   0.248   0.0756   0.1213  -3.6688
 4AH  H83   H  HCR6  0   0.255   2.2289   1.2249  -4.0448
 4AH  H911  H  HCH3  0   0.252   6.9144  -1.0760   0.6267
 4AH  H912  H  HCH3  0   0.250   6.4545  -2.6053   1.3987
 4AH  H913  H  HCH3  0   0.234   6.1572  -2.3590  -0.3344
 4AH  H921  H  HCH3  0   0.232   2.9770  -2.1116   3.8950
 4AH  H922  H  HCH3  0   0.233   1.6810  -2.8038   4.8610
 4AH  H923  H  HCH3  0   0.227   2.2705  -3.6656   3.4409
 4AH  H94   H  HCR6  0   0.271   4.3076   0.8974  -5.3737
 4AH  H96   H  HCR6  0   0.262   5.4091   0.0291  -1.3296
 4AH  H98   H  HCR6  0   0.266   8.0855   2.0278  -3.7125
 4AH  H93   H  HCR6  0   0.274   6.5189   2.0098  -5.6359

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
 4AH  C1   C2    single    1.538  0.020  1.538
 4AH  C1   C24   single    1.545  0.020  1.545
 4AH  C1   O36   single    1.399  0.020  1.399
 4AH  C1   C41   single    1.537  0.020  1.537
 4AH  C2   O3    double    1.224  0.020  1.224
 4AH  C2   N4    single    1.336  0.020  1.336
 4AH  N4   C5    single    1.435  0.020  1.435
 4AH  N4   H4    single    0.860  0.020  1.020
 4AH  C5   C6    single    1.506  0.020  1.506
 4AH  C5   C13   single    1.547  0.020  1.547
 4AH  C5   H5    single    0.970  0.020  1.090
 4AH  C6   C7    aromatic  1.385  0.020  1.385
 4AH  C6   C11   aromatic  1.391  0.020  1.391
 4AH  C7   C8    aromatic  1.392  0.020  1.392
 4AH  C7   H7    single    0.930  0.020  1.080
 4AH  C8   C9    aromatic  1.390  0.020  1.390
 4AH  C8   H8    single    0.930  0.020  1.080
 4AH  C9   C10   aromatic  1.393  0.020  1.393
 4AH  C9   H9    single    0.930  0.020  1.080
 4AH  C10  C11   aromatic  1.385  0.020  1.385
 4AH  C10  H10   single    0.930  0.020  1.080
 4AH  C11  C12   single    1.502  0.020  1.502
 4AH  C12  C13   single    1.538  0.020  1.538
 4AH  C12  H121  single    0.970  0.020  1.090
 4AH  C12  H122  single    0.970  0.020  1.090
 4AH  C13  O14   single    1.406  0.020  1.406
 4AH  C13  H13   single    0.970  0.020  1.090
 4AH  O14  H14   single    0.850  0.020  0.980
 4AH  C24  C25   single    1.502  0.020  1.502
 4AH  C24  H241  single    0.970  0.020  1.090
 4AH  C24  H242  single    0.970  0.020  1.090
 4AH  C25  C26   aromatic  1.393  0.020  1.393
 4AH  C25  C30   aromatic  1.394  0.020  1.394
 4AH  C26  C27   aromatic  1.389  0.020  1.389
 4AH  C26  H26   single    0.930  0.020  1.080
 4AH  C27  C28   aromatic  1.388  0.020  1.388
 4AH  C27  H27   single    0.930  0.020  1.080
 4AH  C28  C29   aromatic  1.390  0.020  1.390
 4AH  C28  H28   single    0.930  0.020  1.080
 4AH  C29  C30   aromatic  1.387  0.020  1.387
 4AH  C29  H29   single    0.930  0.020  1.080
 4AH  C30  H30   single    0.930  0.020  1.080
 4AH  O36  H36   single    0.850  0.020  0.980
 4AH  C41  N42   single    1.454  0.020  1.454
 4AH  C41  H411  single    0.970  0.020  1.090
 4AH  C41  H412  single    0.970  0.020  1.090
 4AH  N42  N43   single    1.377  0.020  1.377
 4AH  N42  C44   single    1.463  0.020  1.463
 4AH  N43  C45   single    1.353  0.020  1.353
 4AH  N43  H43   single    0.860  0.020  1.020
 4AH  C44  C78   single    1.502  0.020  1.502
 4AH  C44  H441  single    0.970  0.020  1.090
 4AH  C44  H442  single    0.970  0.020  1.090
 4AH  C45  O46   double    1.215  0.020  1.215
 4AH  C45  C47   single    1.533  0.020  1.533
 4AH  C47  C48   single    1.552  0.020  1.552
 4AH  C47  N51   single    1.441  0.020  1.441
 4AH  C47  H47   single    0.970  0.020  1.090
 4AH  C48  C49   single    1.526  0.020  1.526
 4AH  C48  C50   single    1.529  0.020  1.529
 4AH  C48  C92   single    1.531  0.020  1.531
 4AH  C49  H491  single    0.970  0.020  1.090
 4AH  C49  H492  single    0.970  0.020  1.090
 4AH  C49  H493  single    0.970  0.020  1.090
 4AH  C50  H501  single    0.970  0.020  1.090
 4AH  C50  H502  single    0.970  0.020  1.090
 4AH  C50  H503  single    0.970  0.020  1.090
 4AH  N51  C54   single    1.346  0.020  1.346
 4AH  N51  H51   single    0.860  0.020  1.020
 4AH  C54  O55   double    1.214  0.020  1.214
 4AH  C54  O56   single    1.338  0.020  1.338
 4AH  O56  C91   single    1.424  0.020  1.424
 4AH  C78  C79   aromatic  1.389  0.020  1.389
 4AH  C78  C82   aromatic  1.392  0.020  1.392
 4AH  C79  C80   aromatic  1.388  0.020  1.388
 4AH  C79  H79   single    0.930  0.020  1.080
 4AH  C80  C81   aromatic  1.393  0.020  1.393
 4AH  C80  H80   single    0.930  0.020  1.080
 4AH  C81  C83   aromatic  1.396  0.020  1.396
 4AH  C81  C95   single    1.474  0.020  1.474
 4AH  C82  C83   aromatic  1.383  0.020  1.383
 4AH  C82  H82   single    0.930  0.020  1.080
 4AH  C83  H83   single    0.930  0.020  1.080
 4AH  C91  H911  single    0.970  0.020  1.090
 4AH  C91  H912  single    0.970  0.020  1.090
 4AH  C91  H913  single    0.970  0.020  1.090
 4AH  C92  H921  single    0.970  0.020  1.090
 4AH  C92  H922  single    0.970  0.020  1.090
 4AH  C92  H923  single    0.970  0.020  1.090
 4AH  C93  C94   aromatic  1.385  0.020  1.385
 4AH  C93  C98   aromatic  1.387  0.020  1.387
 4AH  C93  H93   single    0.930  0.020  1.080
 4AH  C94  C95   aromatic  1.393  0.020  1.393
 4AH  C94  H94   single    0.930  0.020  1.080
 4AH  C95  C96   aromatic  1.395  0.020  1.395
 4AH  C96  N97   aromatic  1.325  0.020  1.325
 4AH  C96  H96   single    0.930  0.020  1.080
 4AH  N97  C98   aromatic  1.328  0.020  1.328
 4AH  C98  H98   single    0.930  0.020  1.080

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
 4AH  C41   C1   O36   109.56  3.000
 4AH  C41   C1   C24   111.18  3.000
 4AH  O36   C1   C24   108.63  3.000
 4AH  C41   C1   C2    111.07  3.000
 4AH  O36   C1   C2    111.75  3.000
 4AH  C24   C1   C2    104.55  3.000
 4AH  N4    C2   O3    123.80  3.000
 4AH  N4    C2   C1    114.91  3.000
 4AH  O3    C2   C1    121.16  3.000
 4AH  H4    N4   C5    118.42  3.000
 4AH  H4    N4   C2    116.88  3.000
 4AH  C5    N4   C2    122.94  3.000
 4AH  H5    C5   C13   107.76  3.000
 4AH  H5    C5   C6    109.36  3.000
 4AH  C13   C5   C6    102.95  3.000
 4AH  H5    C5   N4    108.94  3.000
 4AH  C13   C5   N4    114.98  3.000
 4AH  C6    C5   N4    112.56  3.000
 4AH  C11   C6   C7    121.12  3.000
 4AH  C11   C6   C5    109.77  3.000
 4AH  C7    C6   C5    129.10  3.000
 4AH  H7    C7   C8    120.26  3.000
 4AH  H7    C7   C6    121.13  3.000
 4AH  C8    C7   C6    118.61  3.000
 4AH  H8    C8   C9    119.80  3.000
 4AH  H8    C8   C7    119.74  3.000
 4AH  C9    C8   C7    120.46  3.000
 4AH  H9    C9   C10   119.68  3.000
 4AH  H9    C9   C8    119.72  3.000
 4AH  C10   C9   C8    120.60  3.000
 4AH  H10   C10  C11   120.76  3.000
 4AH  H10   C10  C9    120.28  3.000
 4AH  C11   C10  C9    118.95  3.000
 4AH  C12   C11  C10   129.74  3.000
 4AH  C12   C11  C6    110.00  3.000
 4AH  C10   C11  C6    120.26  3.000
 4AH  H122  C12  H121  106.88  3.000
 4AH  H122  C12  C13   109.71  3.000
 4AH  H121  C12  C13   112.69  3.000
 4AH  H122  C12  C11   110.26  3.000
 4AH  H121  C12  C11   114.05  3.000
 4AH  C13   C12  C11   103.25  3.000
 4AH  H13   C13  O14   111.33  3.000
 4AH  H13   C13  C12   111.59  3.000
 4AH  O14   C13  C12   112.24  3.000
 4AH  H13   C13  C5    111.11  3.000
 4AH  O14   C13  C5    107.20  3.000
 4AH  C12   C13  C5    103.00  3.000
 4AH  H14   O14  C13   108.09  3.000
 4AH  H242  C24  H241  106.54  3.000
 4AH  H242  C24  C25   109.90  3.000
 4AH  H241  C24  C25   109.81  3.000
 4AH  H242  C24  C1    107.75  3.000
 4AH  H241  C24  C1    108.25  3.000
 4AH  C25   C24  C1    114.28  3.000
 4AH  C30   C25  C26   118.33  3.000
 4AH  C30   C25  C24   121.07  3.000
 4AH  C26   C25  C24   120.59  3.000
 4AH  H26   C26  C27   119.46  3.000
 4AH  H26   C26  C25   119.45  3.000
 4AH  C27   C26  C25   121.09  3.000
 4AH  H27   C27  C28   120.25  3.000
 4AH  H27   C27  C26   119.76  3.000
 4AH  C28   C27  C26   119.99  3.000
 4AH  H28   C28  C29   120.20  3.000
 4AH  H28   C28  C27   120.32  3.000
 4AH  C29   C28  C27   119.48  3.000
 4AH  H29   C29  C30   119.73  3.000
 4AH  H29   C29  C28   119.99  3.000
 4AH  C30   C29  C28   120.29  3.000
 4AH  H30   C30  C29   119.47  3.000
 4AH  H30   C30  C25   119.71  3.000
 4AH  C29   C30  C25   120.81  3.000
 4AH  H36   O36  C1    105.65  3.000
 4AH  H412  C41  H411  107.06  3.000
 4AH  H412  C41  N42   112.86  3.000
 4AH  H411  C41  N42   107.17  3.000
 4AH  H412  C41  C1    111.17  3.000
 4AH  H411  C41  C1    108.19  3.000
 4AH  N42   C41  C1    110.15  3.000
 4AH  C44   N42  N43   110.61  3.000
 4AH  C44   N42  C41   116.39  3.000
 4AH  N43   N42  C41   114.47  3.000
 4AH  H43   N43  C45   119.14  3.000
 4AH  H43   N43  N42   117.09  3.000
 4AH  C45   N43  N42   121.59  3.000
 4AH  H442  C44  H441  107.07  3.000
 4AH  H442  C44  C78   109.73  3.000
 4AH  H441  C44  C78   110.78  3.000
 4AH  H442  C44  N42   107.58  3.000
 4AH  H441  C44  N42   111.35  3.000
 4AH  C78   C44  N42   110.23  3.000
 4AH  C47   C45  O46   122.38  3.000
 4AH  C47   C45  N43   113.89  3.000
 4AH  O46   C45  N43   123.71  3.000
 4AH  H47   C47  N51   106.53  3.000
 4AH  H47   C47  C48   106.72  3.000
 4AH  N51   C47  C48   112.60  3.000
 4AH  H47   C47  C45   108.56  3.000
 4AH  N51   C47  C45   107.27  3.000
 4AH  C48   C47  C45   114.80  3.000
 4AH  C92   C48  C50   108.41  3.000
 4AH  C92   C48  C49   109.39  3.000
 4AH  C50   C48  C49   109.54  3.000
 4AH  C92   C48  C47   108.09  3.000
 4AH  C50   C48  C47   109.40  3.000
 4AH  C49   C48  C47   111.94  3.000
 4AH  H493  C49  H492  107.28  3.000
 4AH  H493  C49  H491  107.78  3.000
 4AH  H492  C49  H491  107.49  3.000
 4AH  H493  C49  C48   112.42  3.000
 4AH  H492  C49  C48   109.88  3.000
 4AH  H491  C49  C48   111.77  3.000
 4AH  H503  C50  H502  107.05  3.000
 4AH  H503  C50  H501  108.19  3.000
 4AH  H502  C50  H501  107.19  3.000
 4AH  H503  C50  C48   112.95  3.000
 4AH  H502  C50  C48   109.75  3.000
 4AH  H501  C50  C48   111.46  3.000
 4AH  H51   N51  C54   118.70  3.000
 4AH  H51   N51  C47   118.33  3.000
 4AH  C54   N51  C47   122.73  3.000
 4AH  O56   C54  O55   123.54  3.000
 4AH  O56   C54  N51   110.70  3.000
 4AH  O55   C54  N51   125.75  3.000
 4AH  C91   O56  C54   116.71  3.000
 4AH  C82   C78  C79   118.59  3.000
 4AH  C82   C78  C44   119.69  3.000
 4AH  C79   C78  C44   121.67  3.000
 4AH  H79   C79  C80   119.28  3.000
 4AH  H79   C79  C78   120.01  3.000
 4AH  C80   C79  C78   120.71  3.000
 4AH  H80   C80  C81   119.96  3.000
 4AH  H80   C80  C79   119.31  3.000
 4AH  C81   C80  C79   120.70  3.000
 4AH  C95   C81  C83   120.41  3.000
 4AH  C95   C81  C80   121.12  3.000
 4AH  C83   C81  C80   118.47  3.000
 4AH  H82   C82  C83   119.41  3.000
 4AH  H82   C82  C78   119.68  3.000
 4AH  C83   C82  C78   120.92  3.000
 4AH  H83   C83  C82   119.49  3.000
 4AH  H83   C83  C81   119.90  3.000
 4AH  C82   C83  C81   120.60  3.000
 4AH  H913  C91  H912  109.02  3.000
 4AH  H913  C91  H911  109.06  3.000
 4AH  H912  C91  H911  109.18  3.000
 4AH  H913  C91  O56   111.92  3.000
 4AH  H912  C91  O56   111.71  3.000
 4AH  H911  C91  O56   105.86  3.000
 4AH  H923  C92  H922  107.68  3.000
 4AH  H923  C92  H921  108.11  3.000
 4AH  H922  C92  H921  107.43  3.000
 4AH  H923  C92  C48   111.59  3.000
 4AH  H922  C92  C48   109.73  3.000
 4AH  H921  C92  C48   112.12  3.000
 4AH  H93   C93  C98   120.32  3.000
 4AH  H93   C93  C94   121.08  3.000
 4AH  C98   C93  C94   118.60  3.000
 4AH  H94   C94  C95   120.38  3.000
 4AH  H94   C94  C93   120.29  3.000
 4AH  C95   C94  C93   119.31  3.000
 4AH  C96   C95  C94   117.00  3.000
 4AH  C96   C95  C81   121.05  3.000
 4AH  C94   C95  C81   121.94  3.000
 4AH  H96   C96  N97   116.32  3.000
 4AH  H96   C96  C95   119.52  3.000
 4AH  N97   C96  C95   124.14  3.000
 4AH  C98   N97  C96   117.96  3.000
 4AH  H98   C98  N97   116.68  3.000
 4AH  H98   C98  C93   120.35  3.000
 4AH  N97   C98  C93   122.97  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
 4AH  CONST_01  C9    C8   C7   C6      0.00   0.0  0
 4AH  CONST_02  C9    C10  C11  C6      0.00   0.0  0
 4AH  CONST_03  C10   C11  C6   C7      0.00   0.0  0
 4AH  CONST_04  C10   C9   C8   C7      0.00   0.0  0
 4AH  CONST_05  C11   C6   C7   C8      0.00   0.0  0
 4AH  CONST_06  C11   C10  C9   C8      0.00   0.0  0
 4AH  CONST_07  C28   C27  C26  C25     0.00   0.0  0
 4AH  CONST_08  C28   C29  C30  C25     0.00   0.0  0
 4AH  CONST_09  C29   C30  C25  C26     0.00   0.0  0
 4AH  CONST_10  C29   C28  C27  C26     0.00   0.0  0
 4AH  CONST_11  C30   C25  C26  C27     0.00   0.0  0
 4AH  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 4AH  CONST_13  C81   C80  C79  C78     0.00   0.0  0
 4AH  CONST_14  C81   C83  C82  C78     0.00   0.0  0
 4AH  CONST_15  C83   C82  C78  C79     0.00   0.0  0
 4AH  CONST_16  C83   C81  C80  C79     0.00   0.0  0
 4AH  CONST_17  C95   C81  C80  C79   180.00   0.0  0
 4AH  CONST_18  C82   C78  C79  C80     0.00   0.0  0
 4AH  CONST_19  C82   C83  C81  C80     0.00   0.0  0
 4AH  CONST_22  C93   C94  C95  C81   180.00   0.0  0
 4AH  CONST_23  N97   C96  C95  C81   180.00   0.0  0
 4AH  CONST_24  C95   C81  C83  C82   180.00   0.0  0
 4AH  CONST_27  C96   C95  C94  C93     0.00   0.0  0
 4AH  CONST_28  C96   N97  C98  C93     0.00   0.0  0
 4AH  CONST_29  N97   C98  C93  C94     0.00   0.0  0
 4AH  CONST_30  N97   C96  C95  C94     0.00   0.0  0
 4AH  CONST_31  C98   C93  C94  C95     0.00   0.0  0
 4AH  CONST_32  C98   N97  C96  C95     0.00   0.0  0
 4AH  CONST_33  C27   C26  C25  C24   180.00   0.0  0
 4AH  CONST_34  C29   C30  C25  C24   180.00   0.0  0
 4AH  CONST_35  C80   C79  C78  C44   180.00   0.0  0
 4AH  CONST_36  C83   C82  C78  C44   180.00   0.0  0
 4AH  CONST_37  H7    C7   C6   C5      0.00   0.0  0
 4AH  CONST_38  H8    C8   C7   C6    180.00   0.0  0
 4AH  CONST_39  H10   C10  C11  C6    180.00   0.0  0
 4AH  CONST_40  H9    C9   C8   C7    180.00   0.0  0
 4AH  CONST_41  H27   C27  C26  C25   180.00   0.0  0
 4AH  CONST_42  H29   C29  C30  C25   180.00   0.0  0
 4AH  CONST_43  H30   C30  C25  C26   180.00   0.0  0
 4AH  CONST_44  H28   C28  C27  C26   180.00   0.0  0
 4AH  CONST_45  H26   C26  C27  C28   180.00   0.0  0
 4AH  CONST_46  H80   C80  C79  C78   180.00   0.0  0
 4AH  CONST_47  H83   C83  C82  C78   180.00   0.0  0
 4AH  CONST_48  H82   C82  C78  C79   180.00   0.0  0
 4AH  CONST_49  H79   C79  C80  C81   180.00   0.0  0
 4AH  CONST_50  H94   C94  C95  C81     0.00   0.0  0
 4AH  CONST_51  H96   C96  C95  C81     0.00   0.0  0
 4AH  CONST_52  H98   C98  C93  C94   180.00   0.0  0
 4AH  CONST_53  H93   C93  C94  C95   180.00   0.0  0
 4AH  CONST_54  C5    N4   C2   C1    180.00   0.0  0
 4AH  CONST_55  C5    N4   C2   O3      0.00   0.0  0
 4AH  CONST_56  O46   C45  N43  N42     0.00   0.0  0
 4AH  CONST_57  C47   C45  N43  N42   180.00   0.0  0
 4AH  CONST_58  H4    N4   C2   C1      0.00   0.0  0
 4AH  CONST_59  H43   N43  C45  O46   180.00   0.0  0
 4AH  Var_01    C13   C12  C11  C6    -20.12  30.0  1
 4AH  Var_02    C26   C25  C24  C1     98.94  30.0  2
 4AH  Var_03    C79   C78  C44  N42    95.03  30.0  2
 4AH  Var_04    C78   C44  N42  C41   157.83  30.0  3
 4AH  Var_05    N43   N42  C41  C1     90.29  30.0  3
 4AH  Var_06    C45   N43  N42  C41  -122.30  30.0  2
 4AH  Var_07    O55   C54  N51  C47    -1.24  30.0  2
 4AH  Var_08    H491  C49  C48  C47    63.65  30.0  3
 4AH  Var_09    H501  C50  C48  C47    56.23  30.0  3
 4AH  Var_10    H921  C92  C48  C47    67.16  30.0  3
 4AH  Var_11    H911  C91  O56  C54  -179.62  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
 4AH  chir_01  C1   C24  O36  C41  positiv
 4AH  chir_02  C5   N4   C6   C13  negativ
 4AH  chir_03  C13  O14  C5   C12  negativ
 4AH  chir_04  C47  C45  C48  N51  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
 4AH  plan-1  C24  0.020
 4AH  plan-1  C25  0.020
 4AH  plan-1  C26  0.020
 4AH  plan-1  C27  0.020
 4AH  plan-1  C28  0.020
 4AH  plan-1  C29  0.020
 4AH  plan-1  C30  0.020
 4AH  plan-1  H26  0.020
 4AH  plan-1  H27  0.020
 4AH  plan-1  H28  0.020
 4AH  plan-1  H29  0.020
 4AH  plan-1  H30  0.020
 4AH  plan-2  N51  0.020
 4AH  plan-2  C54  0.020
 4AH  plan-2  O55  0.020
 4AH  plan-2  O56  0.020
 4AH  plan-3  C44  0.020
 4AH  plan-3  C78  0.020
 4AH  plan-3  C79  0.020
 4AH  plan-3  C80  0.020
 4AH  plan-3  C81  0.020
 4AH  plan-3  C82  0.020
 4AH  plan-3  C83  0.020
 4AH  plan-3  C95  0.020
 4AH  plan-3  H79  0.020
 4AH  plan-3  H80  0.020
 4AH  plan-3  H82  0.020
 4AH  plan-3  H83  0.020
 4AH  plan-4  C5   0.020
 4AH  plan-4  C6   0.020
 4AH  plan-4  C7   0.020
 4AH  plan-4  C8   0.020
 4AH  plan-4  C9   0.020
 4AH  plan-4  C10  0.020
 4AH  plan-4  C11  0.020
 4AH  plan-4  C12  0.020
 4AH  plan-4  H7   0.020
 4AH  plan-4  H8   0.020
 4AH  plan-4  H9   0.020
 4AH  plan-4  H10  0.020
 4AH  plan-5  C81  0.020
 4AH  plan-5  C93  0.020
 4AH  plan-5  C94  0.020
 4AH  plan-5  C95  0.020
 4AH  plan-5  C96  0.020
 4AH  plan-5  N97  0.020
 4AH  plan-5  C98  0.020
 4AH  plan-5  H94  0.020
 4AH  plan-5  H96  0.020
 4AH  plan-5  H98  0.020
 4AH  plan-5  H93  0.020
 4AH  plan-6  C1   0.020
 4AH  plan-6  C2   0.020
 4AH  plan-6  O3   0.020
 4AH  plan-6  N4   0.020
 4AH  plan-6  C5   0.020
 4AH  plan-6  H4   0.020
 4AH  plan-7  N42  0.020
 4AH  plan-7  N43  0.020
 4AH  plan-7  C45  0.020
 4AH  plan-7  O46  0.020
 4AH  plan-7  C47  0.020
 4AH  plan-7  H43  0.020

