# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 03:22:31 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
#
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
 YPS  YPS  "(1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide"
  ligand  68  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YPS
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
 YPS  C25  C  CH2   0  -0.403  -44.1536  13.7519   -7.6058
 YPS  C24  C  CH1   0  -0.252  -44.6008  12.3481   -7.1991
 YPS  C23  C  CH2   0  -0.392  -45.3727  12.4117   -5.8829
 YPS  C18  C  CR16  0  -0.275  -49.1215  11.0549  -11.7615
 YPS  C19  C  CR16  0  -0.240  -47.7892  11.4015  -11.9510
 YPS  C17  C  CR16  0  -0.233  -49.6869  11.2161  -10.5067
 YPS  C16  C  CR16  0  -0.350  -48.9307  11.7176   -9.4519
 YPS  C15  C  CR6   0   0.223  -47.5935  12.0708   -9.6225
 YPS  C11  C  CT    0  -0.276  -45.3861  14.6552   -7.7862
 YPS  C12  C  CH2   0  -0.368  -46.2813  14.0526   -8.8732
 YPS  C10  C  CH2   0  -0.433  -42.4077  18.2217   -7.9912
 YPS  C02  C  C     0   0.609  -44.9658  16.0720   -8.1904
 YPS  C04  C  CH1   0  -0.046  -43.8171  18.1220   -7.4104
 YPS  C05  C  CH2   0  -0.451  -43.8966  18.8249   -6.0586
 YPS  C06  C  CH2   0  -0.436  -43.4319  20.2718   -6.1645
 YPS  C07  C  CH1   0  -0.052  -42.0210  20.3706   -6.7330
 YPS  C09  C  CH2   0  -0.438  -41.9589  19.6757   -8.0883
 YPS  C13  C  CT    0  -0.187  -46.7383  12.6319   -8.4960
 YPS  C14  C  CH2   0  -0.396  -45.4920  11.7536   -8.2883
 YPS  C20  C  CR16  0  -0.322  -47.0416  11.9021  -10.8964
 YPS  C21  C  CH2   0  -0.398  -47.4989  12.7059   -7.1663
 YPS  C22  C  CT    0  -0.156  -46.6179  13.2865   -6.0567
 YPS  C26  C  CH2   0  -0.091  -47.3944  13.4237   -4.7540
 YPS  C28  C  CH2   0  -0.137  -48.5299  12.2542   -3.0714
 YPS  C29  C  CH3   0  -0.687  -48.9715  10.8698   -2.6531
 YPS  C30  C  CH2   0  -0.393  -46.1713  14.6932   -6.4664
 YPS  N03  N  NH1   0  -0.651  -44.2550  16.7474   -7.2697
 YPS  N08  N  NH2   0  -0.803  -41.6449  21.7708   -6.8732
 YPS  O01  O  O     0  -0.487  -45.2692  16.5635   -9.2700
 YPS  O27  O  O2    0  -0.485  -47.8340  12.1743   -4.2926
 YPS  H1   H  HCH2  0   0.237  -43.5817  13.7149   -8.5387
 YPS  H2   H  HCH2  0   0.233  -43.4856  14.1581   -6.8404
 YPS  H3   H  HCH1  0   0.232  -43.7168  11.7163   -7.0746
 YPS  H4   H  HCH2  0   0.231  -45.6569  11.4030   -5.5725
 YPS  H5   H  HCH2  0   0.221  -44.7388  12.8270   -5.0916
 YPS  H6   H  HCR6  0   0.249  -49.7086  10.6645  -12.5827
 YPS  H7   H  HCR6  0   0.249  -47.3299  11.2829  -12.9243
 YPS  H8   H  HCR6  0   0.248  -50.7236  10.9518  -10.3399
 YPS  H9   H  HCR6  0   0.249  -49.4075  11.8289   -8.4879
 YPS  H10  H  HCH2  0   0.235  -45.7352  14.0278   -9.8192
 YPS  H11  H  HCH2  0   0.232  -47.1605  14.6837   -9.0317
 YPS  H12  H  HCH2  0   0.236  -42.3808  17.7491   -8.9754
 YPS  H13  H  HCH2  0   0.214  -41.7193  17.6613   -7.3494
 YPS  H14  H  HCH1  0   0.234  -44.5104  18.6168   -8.0959
 YPS  H15  H  HCH2  0   0.240  -44.9207  18.7825   -5.6806
 YPS  H16  H  HCH2  0   0.219  -43.2694  18.2907   -5.3351
 YPS  H17  H  HCH2  0   0.232  -43.4735  20.7469   -5.1804
 YPS  H18  H  HCH2  0   0.214  -44.1114  20.8322   -6.8159
 YPS  H19  H  HCH1  0   0.186  -41.3490  19.8231   -6.0502
 YPS  H20  H  HCH2  0   0.230  -40.9427  19.7264   -8.4897
 YPS  H21  H  HCH2  0   0.213  -42.6026  20.2170   -8.7905
 YPS  H22  H  HCH2  0   0.230  -45.7992  10.7392   -8.0152
 YPS  H23  H  HCH2  0   0.232  -44.9249  11.6763   -9.2195
 YPS  H24  H  HCR6  0   0.245  -46.0069  12.1675  -11.0762
 YPS  H25  H  HCH2  0   0.225  -48.3877  13.3388   -7.2733
 YPS  H26  H  HCH2  0   0.235  -47.8480  11.7102   -6.8781
 YPS  H27  H  HCH2  0   0.198  -46.7491  13.9056   -4.0014
 YPS  H28  H  HCH2  0   0.196  -48.2506  14.0991   -4.9148
 YPS  H29  H  HCH2  0   0.193  -47.8907  12.6962   -2.2938
 YPS  H30  H  HCH2  0   0.193  -49.4048  12.9127   -3.1681
 YPS  H31  H  HCH3  0   0.229  -49.5138  10.9244   -1.7094
 YPS  H32  H  HCH3  0   0.227  -49.6354  10.4232   -3.3941
 YPS  H33  H  HCH3  0   0.227  -48.1190  10.2050   -2.5099
 YPS  H34  H  HCH2  0   0.232  -45.5634  15.1154   -5.6596
 YPS  H35  H  HCH2  0   0.238  -47.0453  15.3458   -6.5760
 YPS  H36  H  HNH1  0   0.393  -43.9891  16.2761   -6.4193
 YPS  H37  H  HNH2  0   0.339  -41.6427  22.2102   -5.9601
 YPS  H38  H  HNH2  0   0.338  -40.6889  21.8308   -7.2037

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
 YPS  C19  C18  aromatic  1.390  0.020  1.390
 YPS  C19  C20  aromatic  1.386  0.020  1.386
 YPS  C18  C17  aromatic  1.386  0.020  1.386
 YPS  C20  C15  aromatic  1.399  0.020  1.399
 YPS  C17  C16  aromatic  1.391  0.020  1.391
 YPS  C15  C16  aromatic  1.394  0.020  1.394
 YPS  C15  C13  single    1.522  0.020  1.522
 YPS  C12  C13  single    1.539  0.020  1.539
 YPS  C12  C11  single    1.532  0.020  1.532
 YPS  O01  C02  double    1.224  0.020  1.224
 YPS  C13  C14  single    1.539  0.020  1.539
 YPS  C13  C21  single    1.534  0.020  1.534
 YPS  C09  C10  single    1.525  0.020  1.525
 YPS  C09  C07  single    1.524  0.020  1.524
 YPS  C14  C24  single    1.528  0.020  1.528
 YPS  C10  C04  single    1.528  0.020  1.528
 YPS  C02  C11  single    1.532  0.020  1.532
 YPS  C02  N03  single    1.345  0.020  1.345
 YPS  C04  N03  single    1.450  0.020  1.450
 YPS  C04  C05  single    1.526  0.020  1.526
 YPS  C11  C25  single    1.539  0.020  1.539
 YPS  C11  C30  single    1.536  0.020  1.536
 YPS  N08  C07  single    1.457  0.020  1.457
 YPS  C25  C24  single    1.528  0.020  1.528
 YPS  C21  C22  single    1.531  0.020  1.531
 YPS  C07  C06  single    1.524  0.020  1.524
 YPS  C24  C23  single    1.527  0.020  1.527
 YPS  C06  C05  single    1.523  0.020  1.523
 YPS  C30  C22  single    1.532  0.020  1.532
 YPS  C22  C23  single    1.532  0.020  1.532
 YPS  C22  C26  single    1.523  0.020  1.523
 YPS  C26  O27  single    1.403  0.020  1.403
 YPS  O27  C28  single    1.408  0.020  1.408
 YPS  C28  C29  single    1.512  0.020  1.512
 YPS  C25  H1   single    0.970  0.020  1.090
 YPS  C25  H2   single    0.970  0.020  1.090
 YPS  C24  H3   single    0.970  0.020  1.090
 YPS  C23  H4   single    0.970  0.020  1.090
 YPS  C23  H5   single    0.970  0.020  1.090
 YPS  C18  H6   single    0.930  0.020  1.080
 YPS  C19  H7   single    0.930  0.020  1.080
 YPS  C17  H8   single    0.930  0.020  1.080
 YPS  C16  H9   single    0.930  0.020  1.080
 YPS  C12  H10  single    0.970  0.020  1.090
 YPS  C12  H11  single    0.970  0.020  1.090
 YPS  C10  H12  single    0.970  0.020  1.090
 YPS  C10  H13  single    0.970  0.020  1.090
 YPS  C04  H14  single    0.970  0.020  1.090
 YPS  C05  H15  single    0.970  0.020  1.090
 YPS  C05  H16  single    0.970  0.020  1.090
 YPS  C06  H17  single    0.970  0.020  1.090
 YPS  C06  H18  single    0.970  0.020  1.090
 YPS  C07  H19  single    0.970  0.020  1.090
 YPS  C09  H20  single    0.970  0.020  1.090
 YPS  C09  H21  single    0.970  0.020  1.090
 YPS  C14  H22  single    0.970  0.020  1.090
 YPS  C14  H23  single    0.970  0.020  1.090
 YPS  C20  H24  single    0.930  0.020  1.080
 YPS  C21  H25  single    0.970  0.020  1.090
 YPS  C21  H26  single    0.970  0.020  1.090
 YPS  C26  H27  single    0.970  0.020  1.090
 YPS  C26  H28  single    0.970  0.020  1.090
 YPS  C28  H29  single    0.970  0.020  1.090
 YPS  C28  H30  single    0.970  0.020  1.090
 YPS  C29  H31  single    0.970  0.020  1.090
 YPS  C29  H32  single    0.970  0.020  1.090
 YPS  C29  H33  single    0.970  0.020  1.090
 YPS  C30  H34  single    0.970  0.020  1.090
 YPS  C30  H35  single    0.970  0.020  1.090
 YPS  N03  H36  single    0.860  0.020  1.020
 YPS  N08  H37  single    0.890  0.020  1.040
 YPS  N08  H38  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
 YPS  H2   C25  H1   106.84  3.000
 YPS  H2   C25  C11  110.68  3.000
 YPS  H1   C25  C11  109.78  3.000
 YPS  H2   C25  C24  109.47  3.000
 YPS  H1   C25  C24  110.39  3.000
 YPS  C11  C25  C24  109.63  3.000
 YPS  H3   C24  C14  109.14  3.000
 YPS  H3   C24  C23  109.54  3.000
 YPS  C14  C24  C23  109.62  3.000
 YPS  H3   C24  C25  108.93  3.000
 YPS  C23  C24  C25  109.81  3.000
 YPS  C14  C24  C25  109.78  3.000
 YPS  H5   C23  H4   107.16  3.000
 YPS  H5   C23  C22  109.62  3.000
 YPS  H4   C23  C22  110.36  3.000
 YPS  H5   C23  C24  110.23  3.000
 YPS  H4   C23  C24  109.74  3.000
 YPS  C22  C23  C24  109.69  3.000
 YPS  H6   C18  C17  120.51  3.000
 YPS  H6   C18  C19  120.43  3.000
 YPS  C17  C18  C19  119.06  3.000
 YPS  H7   C19  C20  119.65  3.000
 YPS  H7   C19  C18  120.13  3.000
 YPS  C20  C19  C18  120.22  3.000
 YPS  H8   C17  C16  119.44  3.000
 YPS  H8   C17  C18  120.12  3.000
 YPS  C16  C17  C18  120.45  3.000
 YPS  H9   C16  C15  120.41  3.000
 YPS  H9   C16  C17  118.26  3.000
 YPS  C15  C16  C17  121.33  3.000
 YPS  C20  C15  C13  119.81  3.000
 YPS  C13  C15  C16  122.83  3.000
 YPS  C20  C15  C16  117.36  3.000
 YPS  C30  C11  C02  110.12  3.000
 YPS  C30  C11  C12  108.71  3.000
 YPS  C02  C11  C12  109.69  3.000
 YPS  C30  C11  C25  108.86  3.000
 YPS  C02  C11  C25  110.73  3.000
 YPS  C12  C11  C25  108.69  3.000
 YPS  H11  C12  H10  106.82  3.000
 YPS  H11  C12  C13  109.23  3.000
 YPS  H10  C12  C13  109.85  3.000
 YPS  H11  C12  C11  110.22  3.000
 YPS  H10  C12  C11  109.35  3.000
 YPS  C13  C12  C11  111.27  3.000
 YPS  H13  C10  H12  106.93  3.000
 YPS  H13  C10  C09  109.89  3.000
 YPS  H12  C10  C09  110.37  3.000
 YPS  H13  C10  C04  108.88  3.000
 YPS  H12  C10  C04  109.70  3.000
 YPS  C09  C10  C04  110.98  3.000
 YPS  O01  C02  N03  122.20  3.000
 YPS  N03  C02  C11  115.39  3.000
 YPS  O01  C02  C11  122.40  3.000
 YPS  H14  C04  N03  107.36  3.000
 YPS  H14  C04  C05  108.30  3.000
 YPS  N03  C04  C05  109.58  3.000
 YPS  H14  C04  C10  108.48  3.000
 YPS  C05  C04  C10  110.79  3.000
 YPS  N03  C04  C10  112.18  3.000
 YPS  H16  C05  H15  106.80  3.000
 YPS  H16  C05  C06  109.52  3.000
 YPS  H15  C05  C06  110.30  3.000
 YPS  H16  C05  C04  109.29  3.000
 YPS  H15  C05  C04  109.73  3.000
 YPS  C06  C05  C04  111.10  3.000
 YPS  H18  C06  H17  106.81  3.000
 YPS  H18  C06  C07  108.61  3.000
 YPS  H17  C06  C07  110.04  3.000
 YPS  H18  C06  C05  109.76  3.000
 YPS  H17  C06  C05  109.78  3.000
 YPS  C07  C06  C05  111.71  3.000
 YPS  H19  C07  N08  112.29  3.000
 YPS  H19  C07  C09  107.40  3.000
 YPS  N08  C07  C09  110.01  3.000
 YPS  H19  C07  C06  107.50  3.000
 YPS  N08  C07  C06  109.71  3.000
 YPS  C09  C07  C06  109.86  3.000
 YPS  H21  C09  H20  106.72  3.000
 YPS  H21  C09  C07  108.70  3.000
 YPS  H20  C09  C07  110.06  3.000
 YPS  H21  C09  C10  109.81  3.000
 YPS  H20  C09  C10  109.94  3.000
 YPS  C07  C09  C10  111.48  3.000
 YPS  C21  C13  C14  108.19  3.000
 YPS  C21  C13  C12  108.38  3.000
 YPS  C14  C13  C12  108.63  3.000
 YPS  C21  C13  C15  112.39  3.000
 YPS  C14  C13  C15  110.16  3.000
 YPS  C12  C13  C15  109.01  3.000
 YPS  H23  C14  H22  107.02  3.000
 YPS  H23  C14  C13  110.22  3.000
 YPS  H22  C14  C13  109.59  3.000
 YPS  H23  C14  C24  109.41  3.000
 YPS  H22  C14  C24  110.28  3.000
 YPS  C13  C14  C24  110.28  3.000
 YPS  H24  C20  C15  119.90  3.000
 YPS  H24  C20  C19  118.51  3.000
 YPS  C15  C20  C19  121.58  3.000
 YPS  H26  C21  H25  107.01  3.000
 YPS  H26  C21  C22  109.75  3.000
 YPS  H25  C21  C22  108.56  3.000
 YPS  H26  C21  C13  110.05  3.000
 YPS  H25  C21  C13  110.20  3.000
 YPS  C22  C21  C13  111.17  3.000
 YPS  C30  C22  C26  107.14  3.000
 YPS  C26  C22  C21  111.14  3.000
 YPS  C30  C22  C21  108.80  3.000
 YPS  C26  C22  C23  111.65  3.000
 YPS  C30  C22  C23  108.53  3.000
 YPS  C21  C22  C23  109.48  3.000
 YPS  H28  C26  H27  106.64  3.000
 YPS  H28  C26  O27  110.51  3.000
 YPS  H27  C26  O27  110.38  3.000
 YPS  H28  C26  C22  109.06  3.000
 YPS  H27  C26  C22  108.96  3.000
 YPS  O27  C26  C22  111.16  3.000
 YPS  H30  C28  H29  106.50  3.000
 YPS  H30  C28  O27  110.56  3.000
 YPS  H29  C28  O27  110.42  3.000
 YPS  H30  C28  C29  109.90  3.000
 YPS  H29  C28  C29  110.01  3.000
 YPS  O27  C28  C29  109.41  3.000
 YPS  H33  C29  H32  108.39  3.000
 YPS  H33  C29  H31  107.81  3.000
 YPS  H32  C29  H31  107.82  3.000
 YPS  H33  C29  C28  111.48  3.000
 YPS  H32  C29  C28  111.39  3.000
 YPS  H31  C29  C28  109.81  3.000
 YPS  H35  C30  H34  106.66  3.000
 YPS  H35  C30  C22  109.94  3.000
 YPS  H34  C30  C22  108.60  3.000
 YPS  H35  C30  C11  109.65  3.000
 YPS  H34  C30  C11  111.03  3.000
 YPS  C22  C30  C11  110.86  3.000
 YPS  H36  N03  C04  116.46  3.000
 YPS  H36  N03  C02  118.83  3.000
 YPS  C04  N03  C02  124.71  3.000
 YPS  H38  N08  H37  105.44  3.000
 YPS  H38  N08  C07  109.39  3.000
 YPS  H37  N08  C07  109.31  3.000
 YPS  C28  O27  C26  112.94  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
 YPS  CONST_01  C15  C20  C19  C18     0.00   0.0  0
 YPS  CONST_02  C15  C16  C17  C18     0.00   0.0  0
 YPS  CONST_03  C16  C17  C18  C19     0.00   0.0  0
 YPS  CONST_04  C16  C15  C20  C19     0.00   0.0  0
 YPS  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 YPS  CONST_06  C20  C15  C16  C17     0.00   0.0  0
 YPS  CONST_07  C13  C15  C20  C19   180.00   0.0  0
 YPS  CONST_08  C13  C15  C16  C17   180.00   0.0  0
 YPS  CONST_09  H24  C20  C19  C18   180.00   0.0  0
 YPS  CONST_10  H9   C16  C17  C18   180.00   0.0  0
 YPS  CONST_11  H8   C17  C18  C19   180.00   0.0  0
 YPS  CONST_12  H7   C19  C18  C17   180.00   0.0  0
 YPS  CONST_13  H6   C18  C17  C16   180.00   0.0  0
 YPS  CONST_14  H24  C20  C15  C16   180.00   0.0  0
 YPS  CONST_15  H7   C19  C20  C15   180.00   0.0  0
 YPS  CONST_16  H8   C17  C16  C15   180.00   0.0  0
 YPS  CONST_17  H24  C20  C15  C13     0.00   0.0  0
 YPS  CONST_18  H9   C16  C15  C13     0.00   0.0  0
 YPS  CONST_19  H6   C18  C19  C20   180.00   0.0  0
 YPS  CONST_20  H9   C16  C15  C20   180.00   0.0  0
 YPS  CONST_21  C04  N03  C02  C11   180.00   0.0  0
 YPS  CONST_22  O01  C02  N03  C04     0.00   0.0  0
 YPS  CONST_23  H36  N03  C02  C11     0.00   0.0  0
 YPS  CONST_24  H36  N03  C02  O01   180.00   0.0  0
 YPS  Var_01    C07  C09  C10  C04    56.70  30.0  1
 YPS  Var_02    C07  C06  C05  C04   -56.22  30.0  1
 YPS  Var_03    H20  C09  C10  C04   179.04  30.0  1
 YPS  Var_04    H21  C09  C10  C04   -63.83  30.0  1
 YPS  Var_05    H17  C06  C05  C04  -178.57  30.0  1
 YPS  Var_06    H18  C06  C05  C04    64.31  30.0  1
 YPS  Var_07    H12  C10  C09  C07   178.53  30.0  1
 YPS  Var_08    H13  C10  C09  C07   -63.78  30.0  1
 YPS  Var_09    H15  C05  C06  C07  -178.12  30.0  1
 YPS  Var_10    H16  C05  C06  C07    64.61  30.0  1
 YPS  Var_11    C28  O27  C26  C22   178.57  30.0  3
 YPS  Var_12    C29  C28  O27  C26   179.71  30.0  3
 YPS  Var_13    H29  C28  O27  C26   -59.06  30.0  3
 YPS  Var_14    H30  C28  O27  C26    58.54  30.0  3
 YPS  Var_15    H27  C26  O27  C28    57.53  30.0  1
 YPS  Var_16    H28  C26  O27  C28   -60.19  30.0  1
 YPS  Var_17    H31  C29  C28  O27  -179.83  30.0  3
 YPS  Var_18    H32  C29  C28  O27   -60.47  30.0  3
 YPS  Var_19    H33  C29  C28  O27    60.75  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
 YPS  chir_01  C24  C14  C25  C23  negativ
 YPS  chir_02  C11  C02  C25  C30  negativ
 YPS  chir_03  C04  N03  C10  C05  positiv
 YPS  chir_04  C07  N08  C06  C09  negativ
 YPS  chir_05  C13  C15  C14  C21  positiv
 YPS  chir_06  C22  C23  C30  C21  negativ

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
 YPS  plan-1  C18  0.020
 YPS  plan-1  C19  0.020
 YPS  plan-1  C17  0.020
 YPS  plan-1  C16  0.020
 YPS  plan-1  C15  0.020
 YPS  plan-1  C13  0.020
 YPS  plan-1  C20  0.020
 YPS  plan-1  H6   0.020
 YPS  plan-1  H7   0.020
 YPS  plan-1  H8   0.020
 YPS  plan-1  H9   0.020
 YPS  plan-1  H24  0.020
 YPS  plan-2  C11  0.020
 YPS  plan-2  C02  0.020
 YPS  plan-2  C04  0.020
 YPS  plan-2  N03  0.020
 YPS  plan-2  O01  0.020
 YPS  plan-2  H36  0.020

