# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 03:09:23 2020
#   Inital geometry file: a 206 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-bromobenzyl)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(Br)cc1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)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
 1AH  1AH  '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-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  86  45  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1AH
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
 1AH  C23   C   CR6   0   0.109   3.7928   0.2453   2.2527
 1AH  C24   C   CR16  0  -0.317   4.5692  -0.8904   2.0286
 1AH  C25   C   CR16  0  -0.236   5.4792  -1.3371   2.9783
 1AH  C26   C   CR16  0  -0.271   5.6334  -0.6529   4.1755
 1AH  C27   C   CR16  0  -0.237   4.8809   0.4910   4.4071
 1AH  C28   C   CR16  0  -0.311   3.9747   0.9350   3.4542
 1AH  C33   C   CR6   0   0.083  -1.3332  -2.0899  -0.4341
 1AH  C34   C   CR16  0  -0.279  -1.5586  -0.9574  -1.2113
 1AH  C35   C   CR16  0  -0.218  -2.8443  -0.4955  -1.4463
 1AH  C36   C   CR6   0  -0.105  -3.9206  -1.1742  -0.8948
 1AH  C37   C   CR16  0  -0.216  -3.7246  -2.2946  -0.1038
 1AH  C38   C   CR16  0  -0.306  -2.4292  -2.7396   0.1238
 1AH  C32   C   CH2   0  -0.359   0.0448  -2.6714  -0.2749
 1AH  C7    C   CH3   0  -0.413   5.5591   3.2335  -2.2571
 1AH  C4    C   CH2   0  -0.298   1.0064  -1.1526   1.3365
 1AH  O3    O   O     0  -0.497   3.1220   2.1542  -2.2693
 1AH  N1    N   NH1   0  -0.673   4.0381   0.0606  -2.2766
 1AH  C22   C   CH2   0  -0.549   2.7910   0.7400   1.2428
 1AH  O6    O   OH1   0  -0.666   1.0318   0.6194   2.9170
 1AH  O8    O   O2    0  -0.484   5.3486   1.8274  -2.2600
 1AH  C10   C   C     0   0.584   0.3709   1.1715   0.7176
 1AH  O11   O   O     0  -0.465   0.6354   1.4761  -0.4327
 1AH  N12   N   NH1   0  -0.642  -0.7872   1.4812   1.3192
 1AH  C51   C   CR15  0  -0.118  -1.8548   2.1738   0.6578
 1AH  C52   C   CR56  0   0.098  -3.2055   1.8640   1.2435
 1AH  C57   C   CR56  0   0.109  -4.0278   2.9802   1.1404
 1AH  C53   C   CR16  0  -0.308  -3.6599   0.6862   1.8064
 1AH  C54   C   CR16  0  -0.252  -4.9691   0.6343   2.2743
 1AH  C55   C   CR16  0  -0.252  -5.7972   1.7455   2.1715
 1AH  C59   C   CR15  0   0.024  -1.8035   3.7145   0.7191
 1AH  O60   O   OH1   0  -0.668  -1.3529   4.0669   2.0039
 1AH  C30   C   C     0   0.749   4.0744   1.4084  -2.2697
 1AH  C56   C   CR16  0  -0.346  -5.3319   2.9283   1.6018
 1AH  C58   C   CH2   0  -0.530  -3.2726   4.1095   0.4956
 1AH  C41   C   CH1   0  -0.178   2.8361  -0.7451  -2.2568
 1AH  C42   C   CT    0  -0.087   2.4170  -1.2294  -3.6784
 1AH  C43   C   CH3   0  -0.651   3.5766  -1.8743  -4.4400
 1AH  C1    C   CT    0   0.101   1.3377   0.3383   1.5692
 1AH  C44   C   CH3   0  -0.669   1.2793  -2.2426  -3.5725
 1AH  C45   C   C     0   0.553   3.1573  -1.9048  -1.3163
 1AH  O46   O   O     0  -0.486   4.1976  -2.5364  -1.4441
 1AH  N47   N   NH1   0  -0.493   2.3276  -2.2065  -0.2944
 1AH  BR    BR  BR    0  -0.048  -5.6712  -0.5483  -1.2109
 1AH  C86   C   CH3   0  -0.640   1.9162  -0.0181  -4.4684
 1AH  H24   H   HCR6  0   0.253   4.4879  -1.4298   1.0948
 1AH  H25   H   HCR6  0   0.255   6.0706  -2.2212   2.7781
 1AH  H26   H   HCR6  0   0.255   6.3402  -1.0018   4.9171
 1AH  H27   H   HCR6  0   0.255   5.0011   1.0434   5.3302
 1AH  H28   H   HCR6  0   0.254   3.4128   1.8417   3.6429
 1AH  H34   H   HCR6  0   0.269  -0.7242  -0.4162  -1.6357
 1AH  H35   H   HCR6  0   0.278  -2.9933   0.3852  -2.0569
 1AH  H37   H   HCR6  0   0.276  -4.5594  -2.8162   0.3448
 1AH  H38   H   HCR6  0   0.262  -2.2776  -3.6132   0.7465
 1AH  H321  H   HCH2  0   0.280   0.3096  -3.1902  -1.1963
 1AH  H322  H   HCH2  0   0.252   0.0347  -3.4336   0.5172
 1AH  H7C1  H   HCH3  0   0.246   6.6367   3.3725  -2.2669
 1AH  H7C2  H   HCH3  0   0.231   5.1312   3.7111  -3.1389
 1AH  H7C3  H   HCH3  0   0.231   5.1484   3.7034  -1.3628
 1AH  H4C1  H   HCH2  0   0.269  -0.0218  -1.2906   1.6779
 1AH  H4C2  H   HCH2  0   0.253   1.6318  -1.7597   2.0077
 1AH  H1    H   HNH1  0   0.396   4.9168  -0.4320  -2.3243
 1AH  H221  H   HCH2  0   0.276   3.0477   0.3939   0.2452
 1AH  H222  H   HCH2  0   0.265   2.8414   1.8308   1.2036
 1AH  H6    H   HOH1  0   0.464   1.5243   0.0196   3.4893
 1AH  H12   H   HNH1  0   0.400  -0.8778   1.2943   2.3054
 1AH  H51   H   HCR5  0   0.278  -1.8465   1.8821  -0.3972
 1AH  H53   H   HCR6  0   0.245  -3.0131  -0.1797   1.8825
 1AH  H54   H   HCR6  0   0.246  -5.3454  -0.2778   2.7195
 1AH  H55   H   HCR6  0   0.248  -6.8130   1.6938   2.5429
 1AH  H59   H   HCR5  0   0.224  -1.1503   4.1241  -0.0594
 1AH  H60   H   HOH1  0   0.453  -1.3578   5.0266   2.0709
 1AH  H56   H   HCR6  0   0.245  -5.9820   3.7923   1.5343
 1AH  H581  H   HCH2  0   0.259  -3.5115   5.0955   0.9000
 1AH  H582  H   HCH2  0   0.253  -3.4853   4.1471  -0.5779
 1AH  H41   H   HCH1  0   0.319   2.0232  -0.1480  -1.8411
 1AH  H431  H   HCH3  0   0.235   3.9165  -2.7955  -3.9695
 1AH  H432  H   HCH3  0   0.228   3.2488  -2.1225  -5.4511
 1AH  H433  H   HCH3  0   0.225   4.4301  -1.2016  -4.5330
 1AH  H441  H   HCH3  0   0.231   0.4154  -1.8303  -3.0503
 1AH  H442  H   HCH3  0   0.245   0.9456  -2.5343  -4.5693
 1AH  H443  H   HCH3  0   0.233   1.5860  -3.1572  -3.0606
 1AH  H47   H   HNH1  0   0.385   2.6118  -3.0073   0.2653
 1AH  H861  H   HCH3  0   0.232   2.6982   0.7253  -4.6230
 1AH  H862  H   HCH3  0   0.229   1.5696  -0.3348  -5.4540
 1AH  H863  H   HCH3  0   0.224   1.0829   0.4732  -3.9619
 1AH  N24   N   NT    0  -0.297   1.0827  -1.6627  -0.0315

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
 1AH  C23  C24   aromatic  1.394  0.020  1.394
 1AH  C23  C28   aromatic  1.397  0.020  1.397
 1AH  C23  C22   single    1.506  0.020  1.506
 1AH  C24  C25   aromatic  1.389  0.020  1.389
 1AH  C24  H24   single    0.930  0.020  1.080
 1AH  C25  C26   aromatic  1.388  0.020  1.388
 1AH  C25  H25   single    0.930  0.020  1.080
 1AH  C26  C27   aromatic  1.389  0.020  1.389
 1AH  C26  H26   single    0.930  0.020  1.080
 1AH  C27  C28   aromatic  1.388  0.020  1.388
 1AH  C27  H27   single    0.930  0.020  1.080
 1AH  C28  H28   single    0.930  0.020  1.080
 1AH  C33  C34   aromatic  1.392  0.020  1.392
 1AH  C33  C38   aromatic  1.391  0.020  1.391
 1AH  C33  C32   single    1.504  0.020  1.504
 1AH  C34  C35   aromatic  1.386  0.020  1.386
 1AH  C34  H34   single    0.930  0.020  1.080
 1AH  C35  C36   aromatic  1.387  0.020  1.387
 1AH  C35  H35   single    0.930  0.020  1.080
 1AH  C36  C37   aromatic  1.385  0.020  1.385
 1AH  C36  BR    single    1.886  0.020  1.886
 1AH  C37  C38   aromatic  1.389  0.020  1.389
 1AH  C37  H37   single    0.930  0.020  1.080
 1AH  C38  H38   single    0.930  0.020  1.080
 1AH  C32  N24   single    1.468  0.020  1.468
 1AH  C32  H321  single    0.970  0.020  1.090
 1AH  C32  H322  single    0.970  0.020  1.090
 1AH  C7   O8    single    1.422  0.020  1.422
 1AH  C7   H7C1  single    0.970  0.020  1.090
 1AH  C7   H7C2  single    0.970  0.020  1.090
 1AH  C7   H7C3  single    0.970  0.020  1.090
 1AH  C4   C1    single    1.545  0.020  1.545
 1AH  C4   N24   single    1.462  0.020  1.462
 1AH  C4   H4C1  single    0.970  0.020  1.090
 1AH  C4   H4C2  single    0.970  0.020  1.090
 1AH  O3   C30   double    1.210  0.020  1.210
 1AH  N1   C30   single    1.348  0.020  1.348
 1AH  N1   C41   single    1.447  0.020  1.447
 1AH  N1   H1    single    0.860  0.020  1.020
 1AH  C22  C1    single    1.543  0.020  1.543
 1AH  C22  H221  single    0.970  0.020  1.090
 1AH  C22  H222  single    0.970  0.020  1.090
 1AH  O6   C1    single    1.410  0.020  1.410
 1AH  O6   H6    single    0.850  0.020  0.980
 1AH  O8   C30   single    1.341  0.020  1.341
 1AH  C10  O11   double    1.219  0.020  1.219
 1AH  C10  N12   single    1.341  0.020  1.341
 1AH  C10  C1    single    1.534  0.020  1.534
 1AH  N12  C51   single    1.434  0.020  1.434
 1AH  N12  H12   single    0.860  0.020  1.020
 1AH  C51  C52   single    1.504  0.020  1.504
 1AH  C51  C59   single    1.543  0.020  1.543
 1AH  C51  H51   single    0.970  0.020  1.090
 1AH  C52  C57   aromatic  1.390  0.020  1.390
 1AH  C52  C53   aromatic  1.382  0.020  1.382
 1AH  C57  C56   aromatic  1.384  0.020  1.384
 1AH  C57  C58   single    1.504  0.020  1.504
 1AH  C53  C54   aromatic  1.391  0.020  1.391
 1AH  C53  H53   single    0.930  0.020  1.080
 1AH  C54  C55   aromatic  1.390  0.020  1.390
 1AH  C54  H54   single    0.930  0.020  1.080
 1AH  C55  C56   aromatic  1.393  0.020  1.393
 1AH  C55  H55   single    0.930  0.020  1.080
 1AH  C59  O60   single    1.406  0.020  1.406
 1AH  C59  C58   single    1.538  0.020  1.538
 1AH  C59  H59   single    0.970  0.020  1.090
 1AH  O60  H60   single    0.850  0.020  0.980
 1AH  C56  H56   single    0.930  0.020  1.080
 1AH  C58  H581  single    0.970  0.020  1.090
 1AH  C58  H582  single    0.970  0.020  1.090
 1AH  C41  C42   single    1.559  0.020  1.559
 1AH  C41  C45   single    1.527  0.020  1.527
 1AH  C41  H41   single    0.970  0.020  1.090
 1AH  C42  C43   single    1.530  0.020  1.530
 1AH  C42  C44   single    1.527  0.020  1.527
 1AH  C42  C86   single    1.530  0.020  1.530
 1AH  C43  H431  single    0.970  0.020  1.090
 1AH  C43  H432  single    0.970  0.020  1.090
 1AH  C43  H433  single    0.970  0.020  1.090
 1AH  C44  H441  single    0.970  0.020  1.090
 1AH  C44  H442  single    0.970  0.020  1.090
 1AH  C44  H443  single    0.970  0.020  1.090
 1AH  C45  O46   double    1.224  0.020  1.224
 1AH  C45  N47   single    1.350  0.020  1.350
 1AH  N24  N47   single    1.384  0.020  1.384
 1AH  N47  H47   single    0.860  0.020  1.020
 1AH  C86  H861  single    0.970  0.020  1.090
 1AH  C86  H862  single    0.970  0.020  1.090
 1AH  C86  H863  single    0.970  0.020  1.090

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
 1AH  C22   C23  C28   120.07  3.000
 1AH  C22   C23  C24   122.03  3.000
 1AH  C28   C23  C24   117.90  3.000
 1AH  H24   C24  C25   118.64  3.000
 1AH  H24   C24  C23   120.22  3.000
 1AH  C25   C24  C23   121.13  3.000
 1AH  H25   C25  C26   120.11  3.000
 1AH  H25   C25  C24   119.61  3.000
 1AH  C26   C25  C24   120.28  3.000
 1AH  H26   C26  C27   120.35  3.000
 1AH  H26   C26  C25   120.32  3.000
 1AH  C27   C26  C25   119.33  3.000
 1AH  H27   C27  C28   119.65  3.000
 1AH  H27   C27  C26   120.16  3.000
 1AH  C28   C27  C26   120.19  3.000
 1AH  H28   C28  C27   119.13  3.000
 1AH  H28   C28  C23   119.70  3.000
 1AH  C27   C28  C23   121.16  3.000
 1AH  C32   C33  C38   119.93  3.000
 1AH  C32   C33  C34   121.47  3.000
 1AH  C38   C33  C34   118.45  3.000
 1AH  H34   C34  C35   118.84  3.000
 1AH  H34   C34  C33   120.09  3.000
 1AH  C35   C34  C33   121.06  3.000
 1AH  H35   C35  C36   121.06  3.000
 1AH  H35   C35  C34   119.64  3.000
 1AH  C36   C35  C34   119.30  3.000
 1AH  BR    C36  C37   119.69  3.000
 1AH  BR    C36  C35   119.43  3.000
 1AH  C37   C36  C35   120.87  3.000
 1AH  H37   C37  C38   119.83  3.000
 1AH  H37   C37  C36   121.17  3.000
 1AH  C38   C37  C36   118.99  3.000
 1AH  H38   C38  C37   118.89  3.000
 1AH  H38   C38  C33   119.79  3.000
 1AH  C37   C38  C33   121.31  3.000
 1AH  H322  C32  H321  106.34  3.000
 1AH  H322  C32  N24   111.32  3.000
 1AH  H321  C32  N24   107.18  3.000
 1AH  H322  C32  C33   109.62  3.000
 1AH  H321  C32  C33   108.49  3.000
 1AH  N24   C32  C33   113.56  3.000
 1AH  H7C3  C7   H7C2  109.07  3.000
 1AH  H7C3  C7   H7C1  109.01  3.000
 1AH  H7C2  C7   H7C1  109.02  3.000
 1AH  H7C3  C7   O8    111.84  3.000
 1AH  H7C2  C7   O8    111.93  3.000
 1AH  H7C1  C7   O8    105.86  3.000
 1AH  H4C2  C4   H4C1  105.95  3.000
 1AH  H4C2  C4   N24   110.41  3.000
 1AH  H4C1  C4   N24   107.32  3.000
 1AH  H4C2  C4   C1    108.58  3.000
 1AH  H4C1  C4   C1    106.06  3.000
 1AH  N24   C4   C1    117.81  3.000
 1AH  H1    N1   C41   116.90  3.000
 1AH  H1    N1   C30   117.71  3.000
 1AH  C41   N1   C30   125.37  3.000
 1AH  H222  C22  H221  105.91  3.000
 1AH  H222  C22  C1    108.12  3.000
 1AH  H221  C22  C1    109.50  3.000
 1AH  H222  C22  C23   108.74  3.000
 1AH  H221  C22  C23   110.72  3.000
 1AH  C1    C22  C23   113.53  3.000
 1AH  H6    O6   C1    109.41  3.000
 1AH  C30   O8   C7    116.72  3.000
 1AH  C1    C10  N12   114.87  3.000
 1AH  C1    C10  O11   121.51  3.000
 1AH  N12   C10  O11   123.57  3.000
 1AH  H12   N12  C51   118.28  3.000
 1AH  H12   N12  C10   118.28  3.000
 1AH  C51   N12  C10   123.19  3.000
 1AH  H51   C51  C59   107.71  3.000
 1AH  H51   C51  C52   109.10  3.000
 1AH  C59   C51  C52   102.71  3.000
 1AH  H51   C51  N12   108.06  3.000
 1AH  C59   C51  N12   116.05  3.000
 1AH  C52   C51  N12   112.91  3.000
 1AH  C53   C52  C57   121.33  3.000
 1AH  C53   C52  C51   128.99  3.000
 1AH  C57   C52  C51   109.68  3.000
 1AH  C58   C57  C56   130.10  3.000
 1AH  C58   C57  C52   109.74  3.000
 1AH  C56   C57  C52   120.16  3.000
 1AH  H53   C53  C54   120.55  3.000
 1AH  H53   C53  C52   120.89  3.000
 1AH  C54   C53  C52   118.56  3.000
 1AH  H54   C54  C55   119.81  3.000
 1AH  H54   C54  C53   119.79  3.000
 1AH  C55   C54  C53   120.39  3.000
 1AH  H55   C55  C56   119.62  3.000
 1AH  H55   C55  C54   119.69  3.000
 1AH  C56   C55  C54   120.68  3.000
 1AH  H59   C59  C58   111.73  3.000
 1AH  H59   C59  O60   111.37  3.000
 1AH  C58   C59  O60   112.00  3.000
 1AH  H59   C59  C51   111.40  3.000
 1AH  C58   C59  C51   102.65  3.000
 1AH  O60   C59  C51   107.29  3.000
 1AH  H60   O60  C59   108.18  3.000
 1AH  O8    C30  N1    109.75  3.000
 1AH  O8    C30  O3    123.74  3.000
 1AH  N1    C30  O3    126.52  3.000
 1AH  H56   C56  C55   120.15  3.000
 1AH  H56   C56  C57   120.97  3.000
 1AH  C55   C56  C57   118.87  3.000
 1AH  H582  C58  H581  106.83  3.000
 1AH  H582  C58  C59   109.69  3.000
 1AH  H581  C58  C59   112.77  3.000
 1AH  H582  C58  C57   110.40  3.000
 1AH  H581  C58  C57   114.17  3.000
 1AH  C59   C58  C57   102.97  3.000
 1AH  H41   C41  C45   109.73  3.000
 1AH  H41   C41  C42   108.49  3.000
 1AH  C45   C41  C42   112.46  3.000
 1AH  H41   C41  N1    108.63  3.000
 1AH  C45   C41  N1    104.86  3.000
 1AH  C42   C41  N1    112.56  3.000
 1AH  C86   C42  C44   108.49  3.000
 1AH  C86   C42  C43   108.95  3.000
 1AH  C44   C42  C43   108.64  3.000
 1AH  C86   C42  C41   108.22  3.000
 1AH  C44   C42  C41   110.07  3.000
 1AH  C43   C42  C41   112.40  3.000
 1AH  H433  C43  H432  107.24  3.000
 1AH  H433  C43  H431  108.33  3.000
 1AH  H432  C43  H431  107.55  3.000
 1AH  H433  C43  C42   112.06  3.000
 1AH  H432  C43  C42   109.23  3.000
 1AH  H431  C43  C42   112.21  3.000
 1AH  C10   C1   O6    106.59  3.000
 1AH  C10   C1   C22   109.56  3.000
 1AH  O6    C1   C22   110.77  3.000
 1AH  C10   C1   C4    107.78  3.000
 1AH  O6    C1   C4    106.85  3.000
 1AH  C22   C1   C4    114.93  3.000
 1AH  H443  C44  H442  106.87  3.000
 1AH  H443  C44  H441  108.35  3.000
 1AH  H442  C44  H441  107.24  3.000
 1AH  H443  C44  C42   112.27  3.000
 1AH  H442  C44  C42   109.99  3.000
 1AH  H441  C44  C42   111.87  3.000
 1AH  N47   C45  O46   119.08  3.000
 1AH  N47   C45  C41   120.42  3.000
 1AH  O46   C45  C41   120.42  3.000
 1AH  H47   N47  N24   117.14  3.000
 1AH  H47   N47  C45   114.86  3.000
 1AH  N24   N47  C45   127.50  3.000
 1AH  H863  C86  H862  107.88  3.000
 1AH  H863  C86  H861  107.84  3.000
 1AH  H862  C86  H861  107.31  3.000
 1AH  H863  C86  C42   111.50  3.000
 1AH  H862  C86  C42   109.89  3.000
 1AH  H861  C86  C42   112.22  3.000
 1AH  N47   N24  C4    111.21  3.000
 1AH  N47   N24  C32   109.55  3.000
 1AH  C4    N24  C32   110.98  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
 1AH  CONST_01  C26   C25  C24  C23     0.00   0.0  0
 1AH  CONST_02  C26   C27  C28  C23     0.00   0.0  0
 1AH  CONST_03  C27   C28  C23  C24     0.00   0.0  0
 1AH  CONST_04  C27   C26  C25  C24     0.00   0.0  0
 1AH  CONST_05  C28   C23  C24  C25     0.00   0.0  0
 1AH  CONST_06  C28   C27  C26  C25     0.00   0.0  0
 1AH  CONST_07  C36   C35  C34  C33     0.00   0.0  0
 1AH  CONST_08  C36   C37  C38  C33     0.00   0.0  0
 1AH  CONST_09  C37   C38  C33  C34     0.00   0.0  0
 1AH  CONST_10  C37   C36  C35  C34     0.00   0.0  0
 1AH  CONST_11  C38   C33  C34  C35     0.00   0.0  0
 1AH  CONST_12  C38   C37  C36  C35     0.00   0.0  0
 1AH  CONST_13  C55   C56  C57  C52     0.00   0.0  0
 1AH  CONST_14  C55   C54  C53  C52     0.00   0.0  0
 1AH  CONST_15  C54   C53  C52  C57     0.00   0.0  0
 1AH  CONST_16  C54   C55  C56  C57     0.00   0.0  0
 1AH  CONST_17  C56   C57  C52  C53     0.00   0.0  0
 1AH  CONST_18  C56   C55  C54  C53     0.00   0.0  0
 1AH  CONST_19  C22   C23  C24  C25   180.00   0.0  0
 1AH  CONST_20  C22   C23  C28  C27   180.00   0.0  0
 1AH  CONST_21  BR    C36  C35  C34   180.00   0.0  0
 1AH  CONST_22  C32   C33  C34  C35   180.00   0.0  0
 1AH  CONST_23  C32   C33  C38  C37   180.00   0.0  0
 1AH  CONST_24  BR    C36  C37  C38   180.00   0.0  0
 1AH  CONST_25  H25   C25  C24  C23   180.00   0.0  0
 1AH  CONST_26  H27   C27  C28  C23   180.00   0.0  0
 1AH  CONST_27  H28   C28  C23  C24   180.00   0.0  0
 1AH  CONST_28  H26   C26  C25  C24   180.00   0.0  0
 1AH  CONST_29  H24   C24  C25  C26   180.00   0.0  0
 1AH  CONST_30  H35   C35  C34  C33   180.00   0.0  0
 1AH  CONST_31  H37   C37  C38  C33   180.00   0.0  0
 1AH  CONST_32  H38   C38  C33  C34   180.00   0.0  0
 1AH  CONST_33  H34   C34  C35  C36   180.00   0.0  0
 1AH  CONST_34  H53   C53  C52  C51     0.00   0.0  0
 1AH  CONST_35  H56   C56  C57  C52   180.00   0.0  0
 1AH  CONST_36  H54   C54  C53  C52   180.00   0.0  0
 1AH  CONST_37  H55   C55  C56  C57   180.00   0.0  0
 1AH  CONST_38  C51   N12  C10  O11     0.00   0.0  0
 1AH  CONST_39  C1    C10  N12  C51   180.00   0.0  0
 1AH  CONST_40  N24   N47  C45  C41     0.00   0.0  0
 1AH  CONST_41  O46   C45  N47  N24   180.00   0.0  0
 1AH  CONST_42  H12   N12  C10  O11   180.00   0.0  0
 1AH  CONST_43  H47   N47  C45  C41   180.00   0.0  0
 1AH  Var_01    C59   C58  C57  C52   -20.70  30.0  1
 1AH  Var_02    C1    C22  C23  C24    99.99  30.0  2
 1AH  Var_03    N24   C32  C33  C34    44.18  30.0  2
 1AH  Var_04    C4    N24  C32  C33    74.63  30.0  3
 1AH  Var_05    C1    C4   N24  C32  -144.56  30.0  2
 1AH  Var_06    C45   N47  N24  C32   110.25  30.0  2
 1AH  Var_07    O3    C30  O8   C7     -0.37  30.0  3
 1AH  Var_08    C41   N1   C30  O3     -1.37  30.0  1
 1AH  Var_09    H7C1  C7   O8   C30  -179.03  30.0  3
 1AH  Var_10    H431  C43  C42  C41    65.19  30.0  3
 1AH  Var_11    H441  C44  C42  C41    57.46  30.0  3
 1AH  Var_12    H861  C86  C42  C41    63.40  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
 1AH  chir_01  C51  N12  C52  C59  negativ
 1AH  chir_02  C59  O60  C51  C58  negativ
 1AH  chir_03  C41  N1   C42  C45  negativ
 1AH  chir_04  C1   C10  C22  C4   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
 1AH  plan-1  C23  0.020
 1AH  plan-1  C24  0.020
 1AH  plan-1  C25  0.020
 1AH  plan-1  C26  0.020
 1AH  plan-1  C27  0.020
 1AH  plan-1  C28  0.020
 1AH  plan-1  C22  0.020
 1AH  plan-1  H24  0.020
 1AH  plan-1  H25  0.020
 1AH  plan-1  H26  0.020
 1AH  plan-1  H27  0.020
 1AH  plan-1  H28  0.020
 1AH  plan-2  C33  0.020
 1AH  plan-2  C34  0.020
 1AH  plan-2  C35  0.020
 1AH  plan-2  C36  0.020
 1AH  plan-2  C37  0.020
 1AH  plan-2  C38  0.020
 1AH  plan-2  C32  0.020
 1AH  plan-2  BR   0.020
 1AH  plan-2  H34  0.020
 1AH  plan-2  H35  0.020
 1AH  plan-2  H37  0.020
 1AH  plan-2  H38  0.020
 1AH  plan-3  C51  0.020
 1AH  plan-3  C52  0.020
 1AH  plan-3  C57  0.020
 1AH  plan-3  C53  0.020
 1AH  plan-3  C54  0.020
 1AH  plan-3  C55  0.020
 1AH  plan-3  C56  0.020
 1AH  plan-3  C58  0.020
 1AH  plan-3  H53  0.020
 1AH  plan-3  H54  0.020
 1AH  plan-3  H55  0.020
 1AH  plan-3  H56  0.020
 1AH  plan-4  C10  0.020
 1AH  plan-4  O11  0.020
 1AH  plan-4  N12  0.020
 1AH  plan-4  C51  0.020
 1AH  plan-4  C1   0.020
 1AH  plan-4  H12  0.020
 1AH  plan-5  C41  0.020
 1AH  plan-5  C45  0.020
 1AH  plan-5  O46  0.020
 1AH  plan-5  N47  0.020
 1AH  plan-5  H47  0.020
 1AH  plan-5  N24  0.020
 1AH  plan-6  O3   0.020
 1AH  plan-6  N1   0.020
 1AH  plan-6  O8   0.020
 1AH  plan-6  C30  0.020

