# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 23:57:10 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CC[C@@H](CC1)NC(=O)C23CC4C[C@](C2)(C[C@@](C4)(C3)c5ccccc5)c6ccccc6
#
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
 YPM  YPM  "(1s,3R,5S,7s)-N-[(1r,4r)-4-aminocyclohexyl]-3,5-diphenyladamantane-1-carboxamide"
  ligand  68  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_YPM
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
 YPM  C10  C  CH2   0  -0.435  -42.3437  17.8033   -7.9349
 YPM  C11  C  CT    0  -0.277  -45.1802  14.2301   -7.5902
 YPM  C02  C  C     0   0.612  -44.8656  15.7059   -7.8550
 YPM  C04  C  CH1   0  -0.042  -43.5924  17.6689   -7.0634
 YPM  C05  C  CH2   0  -0.455  -43.3345  18.2280   -5.6679
 YPM  C06  C  CH2   0  -0.436  -42.8465  19.6700   -5.7377
 YPM  C07  C  CH1   0  -0.051  -41.5965  19.8048   -6.6007
 YPM  C09  C  CH2   0  -0.439  -41.8693  19.2502   -7.9936
 YPM  C12  C  CH2   0  -0.367  -46.0888  13.6933   -8.6992
 YPM  C13  C  CT    0  -0.182  -46.4280  12.2112   -8.4668
 YPM  C14  C  CH2   0  -0.396  -45.1231  11.4002   -8.4153
 YPM  C15  C  CR6   0   0.223  -47.3031  11.7102   -9.6063
 YPM  C16  C  CR16  0  -0.350  -48.5962  11.2272   -9.4158
 YPM  C17  C  CR16  0  -0.234  -49.3641  10.7754  -10.4846
 YPM  C18  C  CR16  0  -0.274  -48.8551  10.7951  -11.7731
 YPM  C19  C  CR16  0  -0.240  -47.5679  11.2747  -11.9826
 YPM  C20  C  CR16  0  -0.320  -46.8082  11.7243  -10.9141
 YPM  C21  C  CH2   0  -0.433  -47.1236  12.0869   -7.1059
 YPM  C22  C  CT    0  -0.175  -46.2409  12.6025   -5.9637
 YPM  C23  C  CH2   0  -0.396  -44.9339  11.7899   -5.9586
 YPM  C24  C  CH1   0  -0.249  -44.2258  11.9278   -7.3022
 YPM  C25  C  CH2   0  -0.408  -43.8878  13.3948   -7.5567
 YPM  C26  C  CR6   0   0.222  -46.9284  12.4987   -4.6101
 YPM  C27  C  CR16  0  -0.350  -48.2308  12.0288   -4.4544
 YPM  C28  C  CR16  0  -0.234  -48.8303  11.9636   -3.2006
 YPM  C29  C  CR16  0  -0.274  -48.1393  12.3666   -2.0691
 YPM  C30  C  CR16  0  -0.240  -46.8386  12.8365   -2.2049
 YPM  C31  C  CR16  0  -0.320  -46.2467  12.8990   -3.4565
 YPM  C32  C  CH2   0  -0.386  -45.9057  14.0792   -6.2431
 YPM  N03  N  NH1   0  -0.654  -44.0415  16.2935   -6.9688
 YPM  N08  N  NH2   0  -0.803  -41.2060  21.2046   -6.6929
 YPM  O01  O  O     0  -0.486  -45.3427  16.3149   -8.8037
 YPM  H1   H  HCH2  0   0.237  -42.5519  17.4324   -8.9408
 YPM  H2   H  HCH2  0   0.214  -41.5526  17.1680   -7.5202
 YPM  H3   H  HCH1  0   0.233  -44.3987  18.2489   -7.5212
 YPM  H4   H  HCH2  0   0.241  -44.2471  18.1678   -5.0702
 YPM  H5   H  HCH2  0   0.220  -42.5840  17.6086   -5.1626
 YPM  H6   H  HCH2  0   0.232  -42.6484  20.0416   -4.7282
 YPM  H7   H  HCH2  0   0.214  -43.6324  20.3066   -6.1582
 YPM  H8   H  HCH1  0   0.186  -40.8109  19.1778   -6.1455
 YPM  H9   H  HCH2  0   0.231  -40.9676  19.3215   -8.6090
 YPM  H10  H  HCH2  0   0.213  -42.6297  19.8731   -8.4776
 YPM  H11  H  HCH2  0   0.237  -45.6009  13.8181   -9.6687
 YPM  H12  H  HCH2  0   0.233  -47.0177  14.2692   -8.7331
 YPM  H13  H  HCH2  0   0.231  -45.3526  10.3429   -8.2473
 YPM  H14  H  HCH2  0   0.234  -44.5940  11.4599   -9.3708
 YPM  H15  H  HCR6  0   0.251  -49.0297  11.1930   -8.4256
 YPM  H16  H  HCR6  0   0.249  -50.3649  10.4048  -10.3014
 YPM  H17  H  HCR6  0   0.249  -49.4508  10.4415  -12.6048
 YPM  H18  H  HCR6  0   0.249  -47.1525  11.2980  -12.9821
 YPM  H19  H  HCR6  0   0.245  -45.8080  12.0914  -11.1098
 YPM  H20  H  HCH2  0   0.237  -48.0585  12.6561   -7.1242
 YPM  H21  H  HCH2  0   0.239  -47.3857  11.0397   -6.9226
 YPM  H22  H  HCH2  0   0.233  -45.1582  10.7379   -5.7561
 YPM  H23  H  HCH2  0   0.234  -44.2741  12.1350   -5.1578
 YPM  H24  H  HCH1  0   0.235  -43.2990  11.3471   -7.2814
 YPM  H25  H  HCH2  0   0.240  -43.3487  13.5004   -8.5037
 YPM  H26  H  HCH2  0   0.234  -43.2144  13.7465   -6.7698
 YPM  H27  H  HCR6  0   0.251  -48.8052  11.7046   -5.3112
 YPM  H28  H  HCR6  0   0.249  -49.8445  11.5942   -3.1148
 YPM  H29  H  HCR6  0   0.250  -48.6057  12.3168   -1.0937
 YPM  H30  H  HCR6  0   0.249  -46.2824  13.1571   -1.3330
 YPM  H31  H  HCR6  0   0.246  -45.2322  13.2719   -3.5293
 YPM  H32  H  HCH2  0   0.240  -45.2914  14.4744   -5.4295
 YPM  H33  H  HCH2  0   0.243  -46.8298  14.6671   -6.2516
 YPM  H34  H  HNH1  0   0.394  -43.6381  15.7343   -6.2339
 YPM  H35  H  HNH2  0   0.339  -40.9663  21.5487   -5.7705
 YPM  H36  H  HNH2  0   0.339  -40.3558  21.2791   -7.2393

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
 YPM  C19  C18  aromatic  1.390  0.020  1.390
 YPM  C19  C20  aromatic  1.386  0.020  1.386
 YPM  C18  C17  aromatic  1.386  0.020  1.386
 YPM  C20  C15  aromatic  1.398  0.020  1.398
 YPM  C17  C16  aromatic  1.391  0.020  1.391
 YPM  C15  C16  aromatic  1.393  0.020  1.393
 YPM  C15  C13  single    1.522  0.020  1.522
 YPM  C12  C13  single    1.538  0.020  1.538
 YPM  C12  C11  single    1.531  0.020  1.531
 YPM  O01  C02  double    1.224  0.020  1.224
 YPM  C13  C14  single    1.537  0.020  1.537
 YPM  C13  C21  single    1.533  0.020  1.533
 YPM  C14  C24  single    1.524  0.020  1.524
 YPM  C09  C10  single    1.524  0.020  1.524
 YPM  C09  C07  single    1.524  0.020  1.524
 YPM  C10  C04  single    1.529  0.020  1.529
 YPM  C02  C11  single    1.532  0.020  1.532
 YPM  C02  N03  single    1.345  0.020  1.345
 YPM  N08  C07  single    1.456  0.020  1.456
 YPM  C11  C25  single    1.539  0.020  1.539
 YPM  C11  C32  single    1.538  0.020  1.538
 YPM  C25  C24  single    1.527  0.020  1.527
 YPM  C24  C23  single    1.525  0.020  1.525
 YPM  C21  C22  single    1.533  0.020  1.533
 YPM  C04  N03  single    1.450  0.020  1.450
 YPM  C04  C05  single    1.525  0.020  1.525
 YPM  C07  C06  single    1.525  0.020  1.525
 YPM  C32  C22  single    1.540  0.020  1.540
 YPM  C06  C05  single    1.524  0.020  1.524
 YPM  C22  C23  single    1.539  0.020  1.539
 YPM  C22  C26  single    1.522  0.020  1.522
 YPM  C27  C26  aromatic  1.393  0.020  1.393
 YPM  C27  C28  aromatic  1.391  0.020  1.391
 YPM  C26  C31  aromatic  1.398  0.020  1.398
 YPM  C28  C29  aromatic  1.386  0.020  1.386
 YPM  C31  C30  aromatic  1.386  0.020  1.386
 YPM  C29  C30  aromatic  1.390  0.020  1.390
 YPM  C10  H1   single    0.970  0.020  1.090
 YPM  C10  H2   single    0.970  0.020  1.090
 YPM  C04  H3   single    0.970  0.020  1.090
 YPM  C05  H4   single    0.970  0.020  1.090
 YPM  C05  H5   single    0.970  0.020  1.090
 YPM  C06  H6   single    0.970  0.020  1.090
 YPM  C06  H7   single    0.970  0.020  1.090
 YPM  C07  H8   single    0.970  0.020  1.090
 YPM  C09  H9   single    0.970  0.020  1.090
 YPM  C09  H10  single    0.970  0.020  1.090
 YPM  C12  H11  single    0.970  0.020  1.090
 YPM  C12  H12  single    0.970  0.020  1.090
 YPM  C14  H13  single    0.970  0.020  1.090
 YPM  C14  H14  single    0.970  0.020  1.090
 YPM  C16  H15  single    0.930  0.020  1.080
 YPM  C17  H16  single    0.930  0.020  1.080
 YPM  C18  H17  single    0.930  0.020  1.080
 YPM  C19  H18  single    0.930  0.020  1.080
 YPM  C20  H19  single    0.930  0.020  1.080
 YPM  C21  H20  single    0.970  0.020  1.090
 YPM  C21  H21  single    0.970  0.020  1.090
 YPM  C23  H22  single    0.970  0.020  1.090
 YPM  C23  H23  single    0.970  0.020  1.090
 YPM  C24  H24  single    0.970  0.020  1.090
 YPM  C25  H25  single    0.970  0.020  1.090
 YPM  C25  H26  single    0.970  0.020  1.090
 YPM  C27  H27  single    0.930  0.020  1.080
 YPM  C28  H28  single    0.930  0.020  1.080
 YPM  C29  H29  single    0.930  0.020  1.080
 YPM  C30  H30  single    0.930  0.020  1.080
 YPM  C31  H31  single    0.930  0.020  1.080
 YPM  C32  H32  single    0.970  0.020  1.090
 YPM  C32  H33  single    0.970  0.020  1.090
 YPM  N03  H34  single    0.860  0.020  1.020
 YPM  N08  H35  single    0.890  0.020  1.040
 YPM  N08  H36  single    0.890  0.020  1.040

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
 YPM  H2   C10  H1   106.81  3.000
 YPM  H2   C10  C09  109.89  3.000
 YPM  H1   C10  C09  110.26  3.000
 YPM  H2   C10  C04  108.84  3.000
 YPM  H1   C10  C04  109.85  3.000
 YPM  C09  C10  C04  111.08  3.000
 YPM  C32  C11  C25  108.90  3.000
 YPM  C32  C11  C12  108.67  3.000
 YPM  C25  C11  C12  108.89  3.000
 YPM  C32  C11  C02  110.05  3.000
 YPM  C25  C11  C02  110.74  3.000
 YPM  C12  C11  C02  109.54  3.000
 YPM  O01  C02  N03  122.14  3.000
 YPM  N03  C02  C11  115.64  3.000
 YPM  O01  C02  C11  122.22  3.000
 YPM  H3   C04  N03  107.58  3.000
 YPM  H3   C04  C05  108.25  3.000
 YPM  N03  C04  C05  109.90  3.000
 YPM  H3   C04  C10  108.48  3.000
 YPM  C05  C04  C10  110.56  3.000
 YPM  N03  C04  C10  111.93  3.000
 YPM  H5   C05  H4   106.76  3.000
 YPM  H5   C05  C06  109.66  3.000
 YPM  H4   C05  C06  110.17  3.000
 YPM  H5   C05  C04  109.29  3.000
 YPM  H4   C05  C04  109.82  3.000
 YPM  C06  C05  C04  111.05  3.000
 YPM  H7   C06  H6   106.67  3.000
 YPM  H7   C06  C07  108.64  3.000
 YPM  H6   C06  C07  110.11  3.000
 YPM  H7   C06  C05  109.74  3.000
 YPM  H6   C06  C05  109.70  3.000
 YPM  C07  C06  C05  111.84  3.000
 YPM  H8   C07  N08  112.42  3.000
 YPM  H8   C07  C09  107.32  3.000
 YPM  N08  C07  C09  109.87  3.000
 YPM  H8   C07  C06  107.45  3.000
 YPM  N08  C07  C06  109.92  3.000
 YPM  C09  C07  C06  109.78  3.000
 YPM  H10  C09  H9   106.65  3.000
 YPM  H10  C09  C07  108.73  3.000
 YPM  H9   C09  C07  110.05  3.000
 YPM  H10  C09  C10  109.93  3.000
 YPM  H9   C09  C10  109.89  3.000
 YPM  C07  C09  C10  111.47  3.000
 YPM  H12  C12  H11  106.97  3.000
 YPM  H12  C12  C13  108.95  3.000
 YPM  H11  C12  C13  110.04  3.000
 YPM  H12  C12  C11  110.00  3.000
 YPM  H11  C12  C11  109.74  3.000
 YPM  C13  C12  C11  111.06  3.000
 YPM  C21  C13  C15  112.15  3.000
 YPM  C21  C13  C14  108.21  3.000
 YPM  C15  C13  C14  109.85  3.000
 YPM  C21  C13  C12  108.20  3.000
 YPM  C14  C13  C12  109.04  3.000
 YPM  C15  C13  C12  109.33  3.000
 YPM  H14  C14  H13  106.74  3.000
 YPM  H14  C14  C24  109.53  3.000
 YPM  H13  C14  C24  110.22  3.000
 YPM  H14  C14  C13  110.65  3.000
 YPM  H13  C14  C13  109.67  3.000
 YPM  C24  C14  C13  109.98  3.000
 YPM  C20  C15  C16  117.37  3.000
 YPM  C16  C15  C13  123.06  3.000
 YPM  C20  C15  C13  119.57  3.000
 YPM  H15  C16  C17  118.15  3.000
 YPM  H15  C16  C15  120.54  3.000
 YPM  C17  C16  C15  121.31  3.000
 YPM  H16  C17  C18  120.11  3.000
 YPM  H16  C17  C16  119.42  3.000
 YPM  C18  C17  C16  120.46  3.000
 YPM  H17  C18  C19  120.44  3.000
 YPM  H17  C18  C17  120.52  3.000
 YPM  C19  C18  C17  119.04  3.000
 YPM  H18  C19  C20  119.63  3.000
 YPM  H18  C19  C18  120.14  3.000
 YPM  C20  C19  C18  120.23  3.000
 YPM  H19  C20  C19  118.47  3.000
 YPM  H19  C20  C15  119.94  3.000
 YPM  C19  C20  C15  121.58  3.000
 YPM  H21  C21  H20  107.19  3.000
 YPM  H21  C21  C22  109.56  3.000
 YPM  H20  C21  C22  109.23  3.000
 YPM  H21  C21  C13  109.56  3.000
 YPM  H20  C21  C13  109.30  3.000
 YPM  C22  C21  C13  111.89  3.000
 YPM  C32  C22  C26  108.97  3.000
 YPM  C26  C22  C23  110.16  3.000
 YPM  C32  C22  C23  108.79  3.000
 YPM  C26  C22  C21  112.32  3.000
 YPM  C23  C22  C21  108.30  3.000
 YPM  C32  C22  C21  108.22  3.000
 YPM  H23  C23  H22  106.95  3.000
 YPM  H23  C23  C24  109.67  3.000
 YPM  H22  C23  C24  110.18  3.000
 YPM  H23  C23  C22  110.38  3.000
 YPM  H22  C23  C22  109.51  3.000
 YPM  C24  C23  C22  110.10  3.000
 YPM  H24  C24  C25  109.01  3.000
 YPM  H24  C24  C23  109.18  3.000
 YPM  C25  C24  C23  109.66  3.000
 YPM  H24  C24  C14  109.21  3.000
 YPM  C23  C24  C14  109.81  3.000
 YPM  C25  C24  C14  109.95  3.000
 YPM  H26  C25  H25  106.74  3.000
 YPM  H26  C25  C24  108.99  3.000
 YPM  H25  C25  C24  110.24  3.000
 YPM  H26  C25  C11  110.98  3.000
 YPM  H25  C25  C11  110.02  3.000
 YPM  C24  C25  C11  109.83  3.000
 YPM  C31  C26  C27  117.39  3.000
 YPM  C31  C26  C22  119.61  3.000
 YPM  C27  C26  C22  123.00  3.000
 YPM  H27  C27  C28  118.11  3.000
 YPM  H27  C27  C26  120.60  3.000
 YPM  C28  C27  C26  121.28  3.000
 YPM  H28  C28  C29  120.11  3.000
 YPM  H28  C28  C27  119.40  3.000
 YPM  C29  C28  C27  120.49  3.000
 YPM  H29  C29  C30  120.46  3.000
 YPM  H29  C29  C28  120.50  3.000
 YPM  C30  C29  C28  119.04  3.000
 YPM  H30  C30  C31  119.63  3.000
 YPM  H30  C30  C29  120.15  3.000
 YPM  C31  C30  C29  120.21  3.000
 YPM  H31  C31  C30  118.43  3.000
 YPM  H31  C31  C26  119.98  3.000
 YPM  C30  C31  C26  121.59  3.000
 YPM  H33  C32  H32  106.61  3.000
 YPM  H33  C32  C22  109.42  3.000
 YPM  H32  C32  C22  109.51  3.000
 YPM  H33  C32  C11  109.79  3.000
 YPM  H32  C32  C11  110.57  3.000
 YPM  C22  C32  C11  110.85  3.000
 YPM  H34  N03  C04  116.74  3.000
 YPM  H34  N03  C02  118.90  3.000
 YPM  C04  N03  C02  124.13  3.000
 YPM  H36  N08  H35  105.51  3.000
 YPM  H36  N08  C07  109.26  3.000
 YPM  H35  N08  C07  109.40  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
 YPM  CONST_01  C18  C19  C20  C15     0.00   0.0  0
 YPM  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 YPM  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 YPM  CONST_04  C19  C20  C15  C16     0.00   0.0  0
 YPM  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 YPM  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 YPM  CONST_07  C29  C28  C27  C26     0.00   0.0  0
 YPM  CONST_08  C29  C30  C31  C26     0.00   0.0  0
 YPM  CONST_09  C30  C31  C26  C27     0.00   0.0  0
 YPM  CONST_10  C30  C29  C28  C27     0.00   0.0  0
 YPM  CONST_11  C31  C26  C27  C28     0.00   0.0  0
 YPM  CONST_12  C31  C30  C29  C28     0.00   0.0  0
 YPM  CONST_13  C19  C20  C15  C13   180.00   0.0  0
 YPM  CONST_14  C17  C16  C15  C13   180.00   0.0  0
 YPM  CONST_15  C28  C27  C26  C22   180.00   0.0  0
 YPM  CONST_16  C30  C31  C26  C22   180.00   0.0  0
 YPM  CONST_17  H19  C20  C15  C13     0.00   0.0  0
 YPM  CONST_18  H15  C16  C15  C13     0.00   0.0  0
 YPM  CONST_19  H18  C19  C20  C15   180.00   0.0  0
 YPM  CONST_20  H16  C17  C16  C15   180.00   0.0  0
 YPM  CONST_21  H17  C18  C17  C16   180.00   0.0  0
 YPM  CONST_22  H19  C20  C15  C16   180.00   0.0  0
 YPM  CONST_23  H18  C19  C18  C17   180.00   0.0  0
 YPM  CONST_24  H19  C20  C19  C18   180.00   0.0  0
 YPM  CONST_25  H15  C16  C17  C18   180.00   0.0  0
 YPM  CONST_26  H16  C17  C18  C19   180.00   0.0  0
 YPM  CONST_27  H17  C18  C19  C20   180.00   0.0  0
 YPM  CONST_28  H15  C16  C15  C20   180.00   0.0  0
 YPM  CONST_29  H27  C27  C26  C22     0.00   0.0  0
 YPM  CONST_30  H31  C31  C26  C22     0.00   0.0  0
 YPM  CONST_31  H28  C28  C27  C26   180.00   0.0  0
 YPM  CONST_32  H30  C30  C31  C26   180.00   0.0  0
 YPM  CONST_33  H31  C31  C26  C27   180.00   0.0  0
 YPM  CONST_34  H29  C29  C28  C27   180.00   0.0  0
 YPM  CONST_35  H30  C30  C29  C28   180.00   0.0  0
 YPM  CONST_36  H27  C27  C28  C29   180.00   0.0  0
 YPM  CONST_37  H31  C31  C30  C29   180.00   0.0  0
 YPM  CONST_38  H28  C28  C29  C30   180.00   0.0  0
 YPM  CONST_39  H27  C27  C26  C31   180.00   0.0  0
 YPM  CONST_40  H29  C29  C30  C31   180.00   0.0  0
 YPM  CONST_41  C04  N03  C02  C11   180.00   0.0  0
 YPM  CONST_42  O01  C02  N03  C04     0.00   0.0  0
 YPM  CONST_43  H34  N03  C02  C11     0.00   0.0  0
 YPM  CONST_44  H34  N03  C02  O01   180.00   0.0  0
 YPM  Var_01    C07  C09  C10  C04    56.87  30.0  1
 YPM  Var_02    C07  C06  C05  C04   -56.32  30.0  1
 YPM  Var_03    H9   C09  C10  C04   179.15  30.0  1
 YPM  Var_04    H10  C09  C10  C04   -63.77  30.0  1
 YPM  Var_05    H6   C06  C05  C04  -178.80  30.0  1
 YPM  Var_06    H7   C06  C05  C04    64.31  30.0  1
 YPM  Var_07    H1   C10  C09  C07   178.89  30.0  1
 YPM  Var_08    H2   C10  C09  C07   -63.63  30.0  1
 YPM  Var_09    H4   C05  C06  C07  -178.22  30.0  1
 YPM  Var_10    H5   C05  C06  C07    64.56  30.0  1

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
 YPM  chir_01  C11  C02  C25  C32  negativ
 YPM  chir_02  C04  N03  C05  C10  negativ
 YPM  chir_03  C07  N08  C06  C09  negativ
 YPM  chir_04  C13  C15  C14  C21  positiv
 YPM  chir_05  C22  C23  C32  C26  positiv
 YPM  chir_06  C24  C23  C25  C14  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
 YPM  plan-1  C13  0.020
 YPM  plan-1  C15  0.020
 YPM  plan-1  C16  0.020
 YPM  plan-1  C17  0.020
 YPM  plan-1  C18  0.020
 YPM  plan-1  C19  0.020
 YPM  plan-1  C20  0.020
 YPM  plan-1  H15  0.020
 YPM  plan-1  H16  0.020
 YPM  plan-1  H17  0.020
 YPM  plan-1  H18  0.020
 YPM  plan-1  H19  0.020
 YPM  plan-2  C22  0.020
 YPM  plan-2  C26  0.020
 YPM  plan-2  C27  0.020
 YPM  plan-2  C28  0.020
 YPM  plan-2  C29  0.020
 YPM  plan-2  C30  0.020
 YPM  plan-2  C31  0.020
 YPM  plan-2  H27  0.020
 YPM  plan-2  H28  0.020
 YPM  plan-2  H29  0.020
 YPM  plan-2  H30  0.020
 YPM  plan-2  H31  0.020
 YPM  plan-3  C11  0.020
 YPM  plan-3  C02  0.020
 YPM  plan-3  C04  0.020
 YPM  plan-3  N03  0.020
 YPM  plan-3  O01  0.020
 YPM  plan-3  H34  0.020

