# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 18:54:04 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)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
 NH1  NH1  (6S)-3-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-cyclopentyl-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-5,6-dihydro-2H-pyran-2-one  ligand  72  35  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NH1
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
 NH1  O4   O  OH1   0  -0.636   2.4385  -0.9128   8.5412
 NH1  C23  C  CR6   0   0.336   2.0495  -0.8160   7.2518
 NH1  C20  C  CR16  0  -0.369   1.7871  -1.9284   6.4582
 NH1  C17  C  CR16  0  -0.302   1.3978  -1.7611   5.1359
 NH1  C29  C  CR6   0   0.116   1.2620  -0.4974   4.5714
 NH1  C14  C  CR16  0  -0.294   1.5249   0.6042   5.3838
 NH1  C25  C  CR16  0  -0.323   1.9140   0.4585   6.7052
 NH1  C8   C  CH2   0  -0.515   0.8229  -0.3207   3.1436
 NH1  C7   C  CH2   0  -0.457  -0.6855  -0.0749   3.0546
 NH1  C3   C  CT    0   0.197  -1.2278   0.2081   1.6525
 NH1  O2   O  O2    0  -0.469  -0.6807  -0.8238   0.8037
 NH1  C1   C  C     0   0.576  -0.6744  -0.7122  -0.5283
 NH1  O1   O  O     0  -0.433  -0.4633  -1.7024  -1.1860
 NH1  C6   C  C     0  -0.478  -0.8835   0.6119  -1.1047
 NH1  S1   S  S2    0   0.000  -1.1215   0.7735  -2.8344
 NH1  C21  C  CR6   0  -0.178   0.5298   0.5961  -3.5070
 NH1  C24  C  CR16  0  -0.251   1.5712   1.2028  -2.8098
 NH1  C12  C  CR6   0   0.044   2.8881   1.1722  -3.2305
 NH1  C2   C  CR6   0   0.295   3.1697   0.5135  -4.4352
 NH1  N1   N  NH2   0  -0.860   4.4495   0.5043  -4.9512
 NH1  C15  C  CR16  0  -0.414   2.1213  -0.0790  -5.1405
 NH1  C18  C  CR6   0   0.185   0.7922  -0.0664  -4.7193
 NH1  C26  C  CT    0  -0.179  -0.2742  -0.7667  -5.5741
 NH1  C10  C  CH3   0  -0.673   0.3077  -1.3341  -6.8748
 NH1  C27  C  CH3   0  -0.638  -0.8672  -1.9554  -4.8025
 NH1  C9   C  CH3   0  -0.648  -1.3714   0.2209  -6.0010
 NH1  C11  C  CH3   0  -0.744   3.9740   1.8433  -2.4447
 NH1  C5   C  C     0   0.487  -0.9151   1.7080  -0.3082
 NH1  O3   O  OH1   0  -0.568  -1.0326   2.9426  -0.7482
 NH1  C4   C  CH2   0  -0.561  -0.7564   1.5762   1.1645
 NH1  C22  C  CH1   0  -0.253  -2.7613   0.1093   1.5885
 NH1  C13  C  CH2   0  -0.431  -3.3413  -1.3081   1.8016
 NH1  C28  C  CH2   0  -0.446  -4.6726  -1.1067   2.5558
 NH1  C16  C  CH2   0  -0.442  -4.9335   0.4010   2.5252
 NH1  C19  C  CH2   0  -0.442  -3.5309   0.9973   2.5731
 NH1  H37  H  HOH1  0   0.472   2.5087  -1.8381   8.7996
 NH1  H35  H  HCR6  0   0.267   1.8936  -2.9278   6.8656
 NH1  H34  H  HCR6  0   0.249   1.2042  -2.6411   4.5331
 NH1  H33  H  HCR6  0   0.246   1.4295   1.6039   4.9750
 NH1  H36  H  HCR6  0   0.259   2.1199   1.3304   7.3139
 NH1  H6   H  HCH2  0   0.252   1.0920  -1.2084   2.5696
 NH1  H7   H  HCH2  0   0.243   1.3761   0.5139   2.7046
 NH1  H4   H  HCH2  0   0.250  -0.9425   0.7760   3.6902
 NH1  H5   H  HCH2  0   0.257  -1.2058  -0.9363   3.4812
 NH1  H9   H  HCR6  0   0.252   1.3552   1.7246  -1.8853
 NH1  H13  H  HNH2  0   0.379   4.6236  -0.1886  -5.6619
 NH1  H14  H  HNH2  0   0.382   5.2018   0.5398  -4.2824
 NH1  H8   H  HCR6  0   0.256   2.3812  -0.5762  -6.0646
 NH1  H15  H  HCH3  0   0.240  -0.4955  -1.8049  -7.4435
 NH1  H16  H  HCH3  0   0.232   0.7427  -0.5600  -7.5096
 NH1  H17  H  HCH3  0   0.231   1.0665  -2.0972  -6.6951
 NH1  H18  H  HCH3  0   0.219  -0.0957  -2.7036  -4.6109
 NH1  H19  H  HCH3  0   0.253  -1.2986  -1.6705  -3.8466
 NH1  H20  H  HCH3  0   0.218  -1.6482  -2.4316  -5.3996
 NH1  H21  H  HCH3  0   0.229  -0.9436   1.0575  -6.5567
 NH1  H22  H  HCH3  0   0.230  -2.0823  -0.2823  -6.6601
 NH1  H23  H  HCH3  0   0.236  -1.9456   0.6291  -5.1717
 NH1  H10  H  HCH3  0   0.241   4.7419   1.1357  -2.1192
 NH1  H11  H  HCH3  0   0.245   4.4799   2.6117  -3.0343
 NH1  H12  H  HCH3  0   0.253   3.5750   2.3202  -1.5507
 NH1  H3   H  HOH1  0   0.479  -1.0939   2.9376  -1.7215
 NH1  H1   H  HCH2  0   0.306   0.3004   1.7436   1.3980
 NH1  H2   H  HCH2  0   0.296  -1.3098   2.3637   1.6780
 NH1  H32  H  HCH1  0   0.250  -3.0685   0.4329   0.5867
 NH1  H24  H  HCH2  0   0.232  -2.6697  -1.9488   2.3751
 NH1  H25  H  HCH2  0   0.237  -3.4935  -1.8042   0.8427
 NH1  H26  H  HCH2  0   0.225  -4.5668  -1.4363   3.5917
 NH1  H27  H  HCH2  0   0.232  -5.4901  -1.6838   2.1225
 NH1  H28  H  HCH2  0   0.233  -5.5701   0.7407   3.3434
 NH1  H29  H  HCH2  0   0.220  -5.4235   0.6871   1.5903
 NH1  H30  H  HCH2  0   0.229  -3.1346   0.9057   3.5879
 NH1  H31  H  HCH2  0   0.239  -3.5070   2.0543   2.3035

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
 NH1  O4   C23  single    1.350  0.020  1.350
 NH1  O4   H37  single    0.850  0.020  0.980
 NH1  C23  C20  aromatic  1.391  0.020  1.391
 NH1  C23  C25  aromatic  1.393  0.020  1.393
 NH1  C20  C17  aromatic  1.389  0.020  1.389
 NH1  C20  H35  single    0.930  0.020  1.080
 NH1  C17  C29  aromatic  1.391  0.020  1.391
 NH1  C17  H34  single    0.930  0.020  1.080
 NH1  C29  C14  aromatic  1.394  0.020  1.394
 NH1  C29  C8   single    1.504  0.020  1.504
 NH1  C14  C25  aromatic  1.385  0.020  1.385
 NH1  C14  H33  single    0.930  0.020  1.080
 NH1  C25  H36  single    0.930  0.020  1.080
 NH1  C8   C7   single    1.531  0.020  1.531
 NH1  C8   H6   single    0.970  0.020  1.090
 NH1  C8   H7   single    0.970  0.020  1.090
 NH1  C7   C3   single    1.530  0.020  1.530
 NH1  C7   H4   single    0.970  0.020  1.090
 NH1  C7   H5   single    0.970  0.020  1.090
 NH1  C3   O2   single    1.444  0.020  1.444
 NH1  C3   C4   single    1.527  0.020  1.527
 NH1  C3   C22  single    1.538  0.020  1.538
 NH1  O2   C1   single    1.337  0.020  1.337
 NH1  C1   O1   double    1.207  0.020  1.207
 NH1  C1   C6   single    1.459  0.020  1.459
 NH1  C6   S1   single    1.753  0.020  1.753
 NH1  C6   C5   double    1.355  0.020  1.355
 NH1  S1   C21  single    1.792  0.020  1.792
 NH1  C21  C24  aromatic  1.392  0.020  1.392
 NH1  C21  C18  aromatic  1.406  0.020  1.406
 NH1  C24  C12  aromatic  1.383  0.020  1.383
 NH1  C24  H9   single    0.930  0.020  1.080
 NH1  C12  C2   aromatic  1.402  0.020  1.402
 NH1  C12  C11  single    1.499  0.020  1.499
 NH1  C2   N1   single    1.380  0.020  1.380
 NH1  C2   C15  aromatic  1.396  0.020  1.396
 NH1  N1   H13  single    0.890  0.020  1.040
 NH1  N1   H14  single    0.890  0.020  1.040
 NH1  C15  C18  aromatic  1.394  0.020  1.394
 NH1  C15  H8   single    0.930  0.020  1.080
 NH1  C18  C26  single    1.536  0.020  1.536
 NH1  C26  C10  single    1.534  0.020  1.534
 NH1  C26  C27  single    1.536  0.020  1.536
 NH1  C26  C9   single    1.537  0.020  1.537
 NH1  C10  H15  single    0.970  0.020  1.090
 NH1  C10  H16  single    0.970  0.020  1.090
 NH1  C10  H17  single    0.970  0.020  1.090
 NH1  C27  H18  single    0.970  0.020  1.090
 NH1  C27  H19  single    0.970  0.020  1.090
 NH1  C27  H20  single    0.970  0.020  1.090
 NH1  C9   H21  single    0.970  0.020  1.090
 NH1  C9   H22  single    0.970  0.020  1.090
 NH1  C9   H23  single    0.970  0.020  1.090
 NH1  C11  H10  single    0.970  0.020  1.090
 NH1  C11  H11  single    0.970  0.020  1.090
 NH1  C11  H12  single    0.970  0.020  1.090
 NH1  C5   O3   single    1.316  0.020  1.316
 NH1  C5   C4   single    1.487  0.020  1.487
 NH1  O3   H3   single    0.850  0.020  0.980
 NH1  C4   H1   single    0.970  0.020  1.090
 NH1  C4   H2   single    0.970  0.020  1.090
 NH1  C22  C13  single    1.546  0.020  1.546
 NH1  C22  C19  single    1.533  0.020  1.533
 NH1  C22  H32  single    0.970  0.020  1.090
 NH1  C13  C28  single    1.543  0.020  1.543
 NH1  C13  H24  single    0.970  0.020  1.090
 NH1  C13  H25  single    0.970  0.020  1.090
 NH1  C28  C16  single    1.530  0.020  1.530
 NH1  C28  H26  single    0.970  0.020  1.090
 NH1  C28  H27  single    0.970  0.020  1.090
 NH1  C16  C19  single    1.525  0.020  1.525
 NH1  C16  H28  single    0.970  0.020  1.090
 NH1  C16  H29  single    0.970  0.020  1.090
 NH1  C19  H30  single    0.970  0.020  1.090
 NH1  C19  H31  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
 NH1  H37  O4   C23  110.24  3.000
 NH1  C25  C23  C20  119.28  3.000
 NH1  C25  C23  O4   117.92  3.000
 NH1  C20  C23  O4   122.80  3.000
 NH1  H35  C20  C17  119.75  3.000
 NH1  H35  C20  C23  120.26  3.000
 NH1  C17  C20  C23  119.98  3.000
 NH1  H34  C17  C29  119.64  3.000
 NH1  H34  C17  C20  118.80  3.000
 NH1  C29  C17  C20  121.56  3.000
 NH1  C8   C29  C14  121.03  3.000
 NH1  C8   C29  C17  121.37  3.000
 NH1  C14  C29  C17  117.59  3.000
 NH1  H33  C14  C25  118.78  3.000
 NH1  H33  C14  C29  119.49  3.000
 NH1  C25  C14  C29  121.72  3.000
 NH1  H36  C25  C14  120.32  3.000
 NH1  H36  C25  C23  119.83  3.000
 NH1  C14  C25  C23  119.86  3.000
 NH1  H7   C8   H6   106.57  3.000
 NH1  H7   C8   C7   110.65  3.000
 NH1  H6   C8   C7   110.07  3.000
 NH1  H7   C8   C29  108.85  3.000
 NH1  H6   C8   C29  109.38  3.000
 NH1  C7   C8   C29  111.20  3.000
 NH1  H5   C7   H4   105.94  3.000
 NH1  H5   C7   C3   109.56  3.000
 NH1  H4   C7   C3   107.80  3.000
 NH1  H5   C7   C8   108.65  3.000
 NH1  H4   C7   C8   108.84  3.000
 NH1  C3   C7   C8   115.61  3.000
 NH1  C22  C3   C4   110.61  3.000
 NH1  C22  C3   O2   107.90  3.000
 NH1  C4   C3   O2   109.60  3.000
 NH1  C22  C3   C7   112.31  3.000
 NH1  C4   C3   C7   110.44  3.000
 NH1  O2   C3   C7   105.80  3.000
 NH1  C1   O2   C3   121.87  3.000
 NH1  C6   C1   O1   123.65  3.000
 NH1  C6   C1   O2   117.95  3.000
 NH1  O1   C1   O2   118.38  3.000
 NH1  C5   C6   S1   120.14  3.000
 NH1  C5   C6   C1   120.34  3.000
 NH1  S1   C6   C1   119.52  3.000
 NH1  C21  S1   C6   103.66  3.000
 NH1  C18  C21  C24  119.83  3.000
 NH1  C18  C21  S1   122.84  3.000
 NH1  C24  C21  S1   117.27  3.000
 NH1  H9   C24  C12  117.40  3.000
 NH1  H9   C24  C21  119.21  3.000
 NH1  C12  C24  C21  123.38  3.000
 NH1  C11  C12  C2   121.03  3.000
 NH1  C11  C12  C24  121.36  3.000
 NH1  C2   C12  C24  117.60  3.000
 NH1  C15  C2   N1   120.32  3.000
 NH1  C15  C2   C12  118.88  3.000
 NH1  N1   C2   C12  120.72  3.000
 NH1  H14  N1   H13  111.31  3.000
 NH1  H14  N1   C2   116.37  3.000
 NH1  H13  N1   C2   115.38  3.000
 NH1  H8   C15  C18  119.45  3.000
 NH1  H8   C15  C2   116.53  3.000
 NH1  C18  C15  C2   124.03  3.000
 NH1  C26  C18  C15  119.32  3.000
 NH1  C26  C18  C21  124.41  3.000
 NH1  C15  C18  C21  116.27  3.000
 NH1  C9   C26  C27  111.18  3.000
 NH1  C9   C26  C10  105.85  3.000
 NH1  C27  C26  C10  106.63  3.000
 NH1  C9   C26  C18  110.94  3.000
 NH1  C27  C26  C18  109.96  3.000
 NH1  C10  C26  C18  112.17  3.000
 NH1  H17  C10  H16  108.34  3.000
 NH1  H17  C10  H15  107.22  3.000
 NH1  H16  C10  H15  107.23  3.000
 NH1  H17  C10  C26  112.51  3.000
 NH1  H16  C10  C26  112.46  3.000
 NH1  H15  C10  C26  108.81  3.000
 NH1  H20  C27  H19  108.14  3.000
 NH1  H20  C27  H18  107.61  3.000
 NH1  H19  C27  H18  107.81  3.000
 NH1  H20  C27  C26  109.80  3.000
 NH1  H19  C27  C26  113.09  3.000
 NH1  H18  C27  C26  110.22  3.000
 NH1  H23  C9   H22  106.81  3.000
 NH1  H23  C9   H21  107.89  3.000
 NH1  H22  C9   H21  107.51  3.000
 NH1  H23  C9   C26  113.97  3.000
 NH1  H22  C9   C26  109.65  3.000
 NH1  H21  C9   C26  110.74  3.000
 NH1  H12  C11  H11  107.73  3.000
 NH1  H12  C11  H10  107.23  3.000
 NH1  H11  C11  H10  106.88  3.000
 NH1  H12  C11  C12  111.16  3.000
 NH1  H11  C11  C12  111.55  3.000
 NH1  H10  C11  C12  112.02  3.000
 NH1  C4   C5   O3   115.08  3.000
 NH1  C4   C5   C6   120.52  3.000
 NH1  O3   C5   C6   124.36  3.000
 NH1  H3   O3   C5   109.54  3.000
 NH1  H2   C4   H1   106.19  3.000
 NH1  H2   C4   C5   110.36  3.000
 NH1  H1   C4   C5   107.49  3.000
 NH1  H2   C4   C3   109.86  3.000
 NH1  H1   C4   C3   111.51  3.000
 NH1  C5   C4   C3   111.28  3.000
 NH1  H32  C22  C19  105.97  3.000
 NH1  H32  C22  C13  106.93  3.000
 NH1  C19  C22  C13  104.72  3.000
 NH1  H32  C22  C3   107.36  3.000
 NH1  C19  C22  C3   115.89  3.000
 NH1  C13  C22  C3   115.29  3.000
 NH1  H25  C13  H24  106.32  3.000
 NH1  H25  C13  C28  111.64  3.000
 NH1  H24  C13  C28  110.53  3.000
 NH1  H25  C13  C22  110.38  3.000
 NH1  H24  C13  C22  112.32  3.000
 NH1  C28  C13  C22  105.74  3.000
 NH1  H27  C28  H26  106.85  3.000
 NH1  H27  C28  C16  112.68  3.000
 NH1  H26  C28  C16  109.44  3.000
 NH1  H27  C28  C13  112.54  3.000
 NH1  H26  C28  C13  109.91  3.000
 NH1  C16  C28  C13  105.42  3.000
 NH1  H29  C16  H28  107.36  3.000
 NH1  H29  C16  C19  109.67  3.000
 NH1  H28  C16  C19  113.05  3.000
 NH1  H29  C16  C28  110.56  3.000
 NH1  H28  C16  C28  113.03  3.000
 NH1  C19  C16  C28  103.17  3.000
 NH1  H31  C19  H30  107.61  3.000
 NH1  H31  C19  C16  113.03  3.000
 NH1  H30  C19  C16  109.26  3.000
 NH1  H31  C19  C22  113.04  3.000
 NH1  H30  C19  C22  111.45  3.000
 NH1  C16  C19  C22  102.42  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
 NH1  CONST_01  C29  C17  C20  C23     0.00   0.0  0
 NH1  CONST_02  C29  C14  C25  C23     0.00   0.0  0
 NH1  CONST_03  C14  C25  C23  C20     0.00   0.0  0
 NH1  CONST_04  C14  C29  C17  C20     0.00   0.0  0
 NH1  CONST_05  C25  C23  C20  C17     0.00   0.0  0
 NH1  CONST_06  C25  C14  C29  C17     0.00   0.0  0
 NH1  CONST_07  C2   C12  C24  C21     0.00   0.0  0
 NH1  CONST_08  C2   C15  C18  C21     0.00   0.0  0
 NH1  CONST_09  C15  C18  C21  C24     0.00   0.0  0
 NH1  CONST_10  C15  C2   C12  C24     0.00   0.0  0
 NH1  CONST_11  C18  C21  C24  C12     0.00   0.0  0
 NH1  CONST_12  C18  C15  C2   C12     0.00   0.0  0
 NH1  CONST_13  C17  C20  C23  O4    180.00   0.0  0
 NH1  CONST_14  C14  C25  C23  O4    180.00   0.0  0
 NH1  CONST_15  C8   C29  C17  C20   180.00   0.0  0
 NH1  CONST_16  C8   C29  C14  C25   180.00   0.0  0
 NH1  CONST_17  C12  C24  C21  S1    180.00   0.0  0
 NH1  CONST_18  C15  C18  C21  S1    180.00   0.0  0
 NH1  CONST_19  C11  C12  C24  C21   180.00   0.0  0
 NH1  CONST_20  C26  C18  C21  C24   180.00   0.0  0
 NH1  CONST_21  N1   C2   C12  C24   180.00   0.0  0
 NH1  CONST_22  C26  C18  C15  C2    180.00   0.0  0
 NH1  CONST_23  C18  C15  C2   N1    180.00   0.0  0
 NH1  CONST_24  C11  C12  C2   C15   180.00   0.0  0
 NH1  CONST_25  H34  C17  C20  C23   180.00   0.0  0
 NH1  CONST_26  H33  C14  C25  C23   180.00   0.0  0
 NH1  CONST_27  H36  C25  C23  C20   180.00   0.0  0
 NH1  CONST_28  H35  C20  C17  C29   180.00   0.0  0
 NH1  CONST_29  H8   C15  C18  C21   180.00   0.0  0
 NH1  CONST_30  H9   C24  C12  C2    180.00   0.0  0
 NH1  Var_01    C6   C1   O2   C3     16.83  30.0  1
 NH1  Var_02    C6   C5   C4   C3    -27.22  30.0  1
 NH1  Var_03    C5   C6   C1   O2      8.01  30.0  1
 NH1  Var_04    C4   C5   C6   C1     -0.85  30.0  1
 NH1  Var_05    C16  C28  C13  C22     9.91  30.0  1
 NH1  Var_06    C28  C16  C19  C22    43.27  30.0  1
 NH1  Var_07    C19  C16  C28  C13   -32.95  30.0  1
 NH1  Var_08    C24  C21  S1   C6    -39.81  30.0  2
 NH1  Var_09    C7   C8   C29  C17    95.58  30.0  2
 NH1  Var_10    C3   C7   C8   C29   176.24  30.0  3
 NH1  Var_11    C10  C26  C18  C21   177.00  30.0  2
 NH1  Var_12    H10  C11  C12  C24   120.12  30.0  2
 NH1  Var_13    H15  C10  C26  C18  -179.22  30.0  3
 NH1  Var_14    H18  C27  C26  C18   -63.47  30.0  3
 NH1  Var_15    H21  C9   C26  C18    57.85  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
 NH1  chir_01  C3   O2   C4   C22  negativ
 NH1  chir_02  C22  C19  C13  C3   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
 NH1  plan-1  O4   0.020
 NH1  plan-1  C23  0.020
 NH1  plan-1  C20  0.020
 NH1  plan-1  C17  0.020
 NH1  plan-1  C29  0.020
 NH1  plan-1  C14  0.020
 NH1  plan-1  C25  0.020
 NH1  plan-1  C8   0.020
 NH1  plan-1  H35  0.020
 NH1  plan-1  H34  0.020
 NH1  plan-1  H33  0.020
 NH1  plan-1  H36  0.020
 NH1  plan-2  C2   0.020
 NH1  plan-2  N1   0.020
 NH1  plan-2  H13  0.020
 NH1  plan-2  H14  0.020
 NH1  plan-3  S1   0.020
 NH1  plan-3  C21  0.020
 NH1  plan-3  C24  0.020
 NH1  plan-3  C12  0.020
 NH1  plan-3  C2   0.020
 NH1  plan-3  N1   0.020
 NH1  plan-3  C15  0.020
 NH1  plan-3  C18  0.020
 NH1  plan-3  C26  0.020
 NH1  plan-3  C11  0.020
 NH1  plan-3  H9   0.020
 NH1  plan-3  H8   0.020
 NH1  plan-4  O2   0.020
 NH1  plan-4  C1   0.020
 NH1  plan-4  O1   0.020
 NH1  plan-4  C6   0.020

