# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:57:19 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (4S)-5-[(4-benzylphenyl)sulfanyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@@H](CSc1ccc(Cc2ccccc2)cc1)NC(=O)CCCCCCc3ccccc3
#
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
 OAP  OAP  '(4S)-5-[(4-benzylphenyl)sulfanyl]-4-[(7-phenylheptanoyl)amino]pentanoic acid'  ligand  72  36  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OAP
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
 OAP  C1    C  CH2    0  -0.559   1.7620  -0.6507   -2.0935
 OAP  C2    C  CH1    0  -0.103   2.4961  -0.0269   -0.9079
 OAP  C3    C  CH2    0  -0.396   3.9732  -0.4184   -0.9410
 OAP  C31   C  CH2    0  -0.586   4.7960   0.2635    0.1383
 OAP  C32   C  C      0   0.415   6.3037  -0.0473    0.1057
 OAP  O31   O  O      0  -0.608   6.6940  -0.9513   -0.6591
 OAP  O32   O  OC    -1  -0.631   7.0183   0.6346    0.8700
 OAP  S11   S  S2     0   0.037   0.0099  -0.1852   -2.0222
 OAP  C11   C  CR6    0  -0.116  -0.5932  -0.6176   -3.6200
 OAP  C12   C  CR16   0  -0.254  -1.8245  -0.0771   -4.0011
 OAP  C13   C  CR16   0  -0.280  -2.3756  -0.3869   -5.2310
 OAP  C14   C  CR6    0   0.141  -1.7214  -1.2347   -6.1244
 OAP  C15   C  CR16   0  -0.309  -0.5006  -1.7696   -5.7347
 OAP  C16   C  CR16   0  -0.242   0.0617  -1.4746   -4.4980
 OAP  C17   C  CH2    0  -0.615  -2.3119  -1.5278   -7.4804
 OAP  C18   C  C      0   0.151  -2.2389  -0.3275   -8.3913
 OAP  C19   C  C1     0  -0.294  -1.0259   0.0478   -8.9664
 OAP  C40   C  C1     0  -0.240  -0.9423   1.1680   -9.7800
 OAP  C41   C  C1     0  -0.272  -2.0743   1.9360  -10.0293
 OAP  C42   C  C1     0  -0.240  -3.2871   1.5705   -9.4628
 OAP  C43   C  C1     0  -0.322  -3.3667   0.4448   -8.6509
 OAP  N21   N  NH1    0  -0.633   1.8700  -0.4098    0.3396
 OAP  C21   C  C      0   0.570   1.2386   0.4348    1.1779
 OAP  O21   O  O      0  -0.498   1.1671   1.6404    0.9858
 OAP  C22   C  CH2    0  -0.587   0.5834  -0.2339    2.3684
 OAP  C23   C  CH2    0  -0.413   0.4544   0.6735    3.5830
 OAP  C24   C  CH2    0  -0.416  -0.2754  -0.0093    4.7327
 OAP  C25   C  CH2    0  -0.418  -0.4190   0.8864    5.9562
 OAP  C26   C  CH2    0  -0.411  -1.1565   0.2111    7.1047
 OAP  C27   C  CH2    0  -0.506  -1.2883   1.1134    8.3330
 OAP  C28   C  CR6    0   0.140  -2.0112   0.4350    9.4627
 OAP  C50   C  CR16   0  -0.310  -1.3405  -0.4567   10.2992
 OAP  C51   C  CR16   0  -0.240  -2.0089  -1.1224   11.3174
 OAP  C52   C  CR16   0  -0.276  -3.3668  -0.9061   11.5183
 OAP  C53   C  CR16   0  -0.240  -4.0462  -0.0197   10.6934
 OAP  C54   C  CR16   0  -0.319  -3.3720   0.6429    9.6751
 OAP  H11   H  HCH2   0   0.283   2.1936  -0.2783   -3.0236
 OAP  H12A  H  HCH2   0   0.271   1.8650  -1.7380   -2.0770
 OAP  H2    H  HCH1   0   0.258   2.4148   1.0584   -0.9840
 OAP  H31   H  HCH2   0   0.224   4.3662  -0.1563   -1.9267
 OAP  H32   H  HCH2   0   0.216   4.0642  -1.5052   -0.8573
 OAP  H311  H  HCH2   0   0.228   4.4197  -0.0197    1.1274
 OAP  H312  H  HCH2   0   0.218   4.6594   1.3487    0.0808
 OAP  H12   H  HCR6   0   0.262  -2.3516   0.5955   -3.3350
 OAP  H13   H  HCR6   0   0.251  -3.3292   0.0511   -5.5032
 OAP  H15   H  HCR6   0   0.252   0.0306  -2.4389   -6.4012
 OAP  H16   H  HCR6   0   0.265   1.0093  -1.9254   -4.2370
 OAP  H171  H  HCH2   0   0.268  -1.7805  -2.3674   -7.9335
 OAP  H172  H  HCH2   0   0.268  -3.3540  -1.8375   -7.3723
 OAP  H19   H  H      0   0.246  -0.1382  -0.5451   -8.7765
 OAP  H40   H  H      0   0.254   0.0071   1.4420  -10.2225
 OAP  H41   H  H      0   0.254  -2.0104   2.8102  -10.6641
 OAP  H42   H  H      0   0.253  -4.1754   2.1591   -9.6537
 OAP  H43   H  H      0   0.248  -4.3197   0.1615   -8.2189
 OAP  HN2   H  HNH1   0   0.394   1.8932  -1.3887    0.5824
 OAP  H221  H  HCH2   0   0.267  -0.4126  -0.5579    2.0450
 OAP  H222  H  HCH2   0   0.251   1.1215  -1.1478    2.6348
 OAP  H231  H  HCH2   0   0.221   1.4482   0.9859    3.9176
 OAP  H232  H  HCH2   0   0.223  -0.0790   1.5856    3.3063
 OAP  H241  H  HCH2   0   0.212  -1.2685  -0.3254    4.3947
 OAP  H242  H  HCH2   0   0.212   0.2553  -0.9256    5.0133
 OAP  H251  H  HCH2   0   0.212   0.5740   1.1989    6.2974
 OAP  H252  H  HCH2   0   0.212  -0.9464   1.8046    5.6752
 OAP  H261  H  HCH2   0   0.220  -2.1537  -0.0952    6.7726
 OAP  H262  H  HCH2   0   0.220  -0.6321  -0.7079    7.3859
 OAP  H271  H  HCH2   0   0.236  -0.2900   1.4164    8.6619
 OAP  H272  H  HCH2   0   0.236  -1.8153   2.0291    8.0514
 OAP  H50   H  HCR6   0   0.244  -0.2805  -0.6307   10.1520
 OAP  H51   H  HCR6   0   0.251  -1.4677  -1.8083   11.9568
 OAP  H52   H  HCR6   0   0.252  -3.8904  -1.4213   12.3133
 OAP  H53   H  HCR6   0   0.252  -5.1033   0.1597   10.8440
 OAP  H54   H  HCR6   0   0.244  -3.9119   1.3346    9.0385

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
 OAP  C1   C2    single    1.528  0.020  1.528
 OAP  C1   S11   single    1.814  0.020  1.814
 OAP  C1   H11   single    0.970  0.020  1.090
 OAP  C1   H12A  single    0.970  0.020  1.090
 OAP  C2   C3    single    1.528  0.020  1.528
 OAP  C2   N21   single    1.447  0.020  1.447
 OAP  C2   H2    single    0.970  0.020  1.090
 OAP  C3   C31   single    1.519  0.020  1.519
 OAP  C3   H31   single    0.970  0.020  1.090
 OAP  C3   H32   single    0.970  0.020  1.090
 OAP  C31  C32   single    1.540  0.020  1.540
 OAP  C31  H311  single    0.970  0.020  1.090
 OAP  C31  H312  single    0.970  0.020  1.090
 OAP  C32  O31   deloc     1.247  0.020  1.247
 OAP  C32  O32   deloc     1.249  0.020  1.249
 OAP  S11  C11   single    1.762  0.020  1.762
 OAP  C11  C12   aromatic  1.398  0.020  1.398
 OAP  C11  C16   aromatic  1.391  0.020  1.391
 OAP  C12  C13   aromatic  1.383  0.020  1.383
 OAP  C12  H12   single    0.930  0.020  1.080
 OAP  C13  C14   aromatic  1.395  0.020  1.395
 OAP  C13  H13   single    0.930  0.020  1.080
 OAP  C14  C15   aromatic  1.389  0.020  1.389
 OAP  C14  C17   single    1.508  0.020  1.508
 OAP  C15  C16   aromatic  1.390  0.020  1.390
 OAP  C15  H15   single    0.930  0.020  1.080
 OAP  C16  H16   single    0.930  0.020  1.080
 OAP  C17  C18   single    1.509  0.020  1.509
 OAP  C17  H171  single    0.970  0.020  1.090
 OAP  C17  H172  single    0.970  0.020  1.090
 OAP  C18  C19   aromatic  1.394  0.020  1.394
 OAP  C18  C43   aromatic  1.391  0.020  1.391
 OAP  C19  C40   aromatic  1.387  0.020  1.387
 OAP  C19  H19   single    0.930  0.020  1.080
 OAP  C40  C41   aromatic  1.390  0.020  1.390
 OAP  C40  H40   single    0.930  0.020  1.080
 OAP  C41  C42   aromatic  1.388  0.020  1.388
 OAP  C41  H41   single    0.930  0.020  1.080
 OAP  C42  C43   aromatic  1.390  0.020  1.390
 OAP  C42  H42   single    0.930  0.020  1.080
 OAP  C43  H43   single    0.930  0.020  1.080
 OAP  N21  C21   single    1.347  0.020  1.347
 OAP  N21  HN2   single    0.860  0.020  1.020
 OAP  C21  O21   double    1.223  0.020  1.223
 OAP  C21  C22   single    1.514  0.020  1.514
 OAP  C22  C23   single    1.522  0.020  1.522
 OAP  C22  H221  single    0.970  0.020  1.090
 OAP  C22  H222  single    0.970  0.020  1.090
 OAP  C23  C24   single    1.523  0.020  1.523
 OAP  C23  H231  single    0.970  0.020  1.090
 OAP  C23  H232  single    0.970  0.020  1.090
 OAP  C24  C25   single    1.523  0.020  1.523
 OAP  C24  H241  single    0.970  0.020  1.090
 OAP  C24  H242  single    0.970  0.020  1.090
 OAP  C25  C26   single    1.523  0.020  1.523
 OAP  C25  H251  single    0.970  0.020  1.090
 OAP  C25  H252  single    0.970  0.020  1.090
 OAP  C26  C27   single    1.530  0.020  1.530
 OAP  C26  H261  single    0.970  0.020  1.090
 OAP  C26  H262  single    0.970  0.020  1.090
 OAP  C27  C28   single    1.503  0.020  1.503
 OAP  C27  H271  single    0.970  0.020  1.090
 OAP  C27  H272  single    0.970  0.020  1.090
 OAP  C28  C50   aromatic  1.394  0.020  1.394
 OAP  C28  C54   aromatic  1.393  0.020  1.393
 OAP  C50  C51   aromatic  1.388  0.020  1.388
 OAP  C50  H50   single    0.930  0.020  1.080
 OAP  C51  C52   aromatic  1.390  0.020  1.390
 OAP  C51  H51   single    0.930  0.020  1.080
 OAP  C52  C53   aromatic  1.388  0.020  1.388
 OAP  C52  H52   single    0.930  0.020  1.080
 OAP  C53  C54   aromatic  1.390  0.020  1.390
 OAP  C53  H53   single    0.930  0.020  1.080
 OAP  C54  H54   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
 OAP  H12A  C1   H11   108.38  3.000
 OAP  H12A  C1   S11   110.24  3.000
 OAP  H11   C1   S11   109.15  3.000
 OAP  H12A  C1   C2    110.45  3.000
 OAP  H11   C1   C2    109.40  3.000
 OAP  S11   C1   C2    109.19  3.000
 OAP  H2    C2   N21   106.92  3.000
 OAP  H2    C2   C3    108.99  3.000
 OAP  N21   C2   C3    111.65  3.000
 OAP  H2    C2   C1    108.44  3.000
 OAP  N21   C2   C1    110.67  3.000
 OAP  C3    C2   C1    110.06  3.000
 OAP  H32   C3   H31   106.11  3.000
 OAP  H32   C3   C31   110.28  3.000
 OAP  H31   C3   C31   109.78  3.000
 OAP  H32   C3   C2    109.47  3.000
 OAP  H31   C3   C2    107.79  3.000
 OAP  C31   C3   C2    113.15  3.000
 OAP  H312  C31  H311  105.11  3.000
 OAP  H312  C31  C32   108.73  3.000
 OAP  H311  C31  C32   107.66  3.000
 OAP  H312  C31  C3    109.87  3.000
 OAP  H311  C31  C3    109.84  3.000
 OAP  C32   C31  C3    115.14  3.000
 OAP  O32   C32  O31   126.31  3.000
 OAP  O32   C32  C31   115.92  3.000
 OAP  O31   C32  C31   117.77  3.000
 OAP  C11   S11  C1    103.41  3.000
 OAP  C16   C11  C12   118.75  3.000
 OAP  C16   C11  S11   124.24  3.000
 OAP  C12   C11  S11   117.00  3.000
 OAP  H12   C12  C13   119.47  3.000
 OAP  H12   C12  C11   120.07  3.000
 OAP  C13   C12  C11   120.46  3.000
 OAP  H13   C13  C14   119.83  3.000
 OAP  H13   C13  C12   118.91  3.000
 OAP  C14   C13  C12   121.26  3.000
 OAP  C17   C14  C15   121.46  3.000
 OAP  C17   C14  C13   120.70  3.000
 OAP  C15   C14  C13   117.83  3.000
 OAP  H15   C15  C16   118.68  3.000
 OAP  H15   C15  C14   119.76  3.000
 OAP  C16   C15  C14   121.57  3.000
 OAP  H16   C16  C15   118.73  3.000
 OAP  H16   C16  C11   121.14  3.000
 OAP  C15   C16  C11   120.13  3.000
 OAP  H172  C17  H171  106.70  3.000
 OAP  H172  C17  C18   109.36  3.000
 OAP  H171  C17  C18   109.73  3.000
 OAP  H172  C17  C14   109.85  3.000
 OAP  H171  C17  C14   109.39  3.000
 OAP  C18   C17  C14   111.68  3.000
 OAP  C43   C18  C19   118.62  3.000
 OAP  C43   C18  C17   121.00  3.000
 OAP  C19   C18  C17   120.36  3.000
 OAP  H19   C19  C40   119.67  3.000
 OAP  H19   C19  C18   119.54  3.000
 OAP  C40   C19  C18   120.79  3.000
 OAP  H40   C40  C41   120.06  3.000
 OAP  H40   C40  C19   119.80  3.000
 OAP  C41   C40  C19   120.14  3.000
 OAP  H41   C41  C42   120.25  3.000
 OAP  H41   C41  C40   120.22  3.000
 OAP  C42   C41  C40   119.53  3.000
 OAP  H42   C42  C43   119.75  3.000
 OAP  H42   C42  C41   120.13  3.000
 OAP  C43   C42  C41   120.12  3.000
 OAP  H43   C43  C42   119.65  3.000
 OAP  H43   C43  C18   119.55  3.000
 OAP  C42   C43  C18   120.80  3.000
 OAP  HN2   N21  C21   117.99  3.000
 OAP  HN2   N21  C2    117.01  3.000
 OAP  C21   N21  C2    124.98  3.000
 OAP  C22   C21  O21   122.25  3.000
 OAP  C22   C21  N21   114.53  3.000
 OAP  O21   C21  N21   123.21  3.000
 OAP  H222  C22  H221  105.79  3.000
 OAP  H222  C22  C23   110.22  3.000
 OAP  H221  C22  C23   109.56  3.000
 OAP  H222  C22  C21   110.34  3.000
 OAP  H221  C22  C21   106.95  3.000
 OAP  C23   C22  C21   113.63  3.000
 OAP  H232  C23  H231  106.41  3.000
 OAP  H232  C23  C24   109.36  3.000
 OAP  H231  C23  C24   109.41  3.000
 OAP  H232  C23  C22   109.70  3.000
 OAP  H231  C23  C22   109.71  3.000
 OAP  C24   C23  C22   112.07  3.000
 OAP  H242  C24  H241  106.07  3.000
 OAP  H242  C24  C25   109.38  3.000
 OAP  H241  C24  C25   109.39  3.000
 OAP  H242  C24  C23   109.64  3.000
 OAP  H241  C24  C23   109.31  3.000
 OAP  C25   C24  C23   112.82  3.000
 OAP  H252  C25  H251  106.09  3.000
 OAP  H252  C25  C26   109.39  3.000
 OAP  H251  C25  C26   109.31  3.000
 OAP  H252  C25  C24   109.41  3.000
 OAP  H251  C25  C24   109.42  3.000
 OAP  C26   C25  C24   112.99  3.000
 OAP  H262  C26  H261  106.23  3.000
 OAP  H262  C26  C27   109.28  3.000
 OAP  H261  C26  C27   109.28  3.000
 OAP  H262  C26  C25   109.51  3.000
 OAP  H261  C26  C25   109.66  3.000
 OAP  C27   C26  C25   112.68  3.000
 OAP  H272  C27  H271  106.58  3.000
 OAP  H272  C27  C28   109.87  3.000
 OAP  H271  C27  C28   109.75  3.000
 OAP  H272  C27  C26   109.19  3.000
 OAP  H271  C27  C26   109.04  3.000
 OAP  C28   C27  C26   112.25  3.000
 OAP  C54   C28  C50   118.29  3.000
 OAP  C54   C28  C27   121.13  3.000
 OAP  C50   C28  C27   120.54  3.000
 OAP  H50   C50  C51   119.56  3.000
 OAP  H50   C50  C28   119.43  3.000
 OAP  C51   C50  C28   121.00  3.000
 OAP  H51   C51  C52   120.11  3.000
 OAP  H51   C51  C50   119.76  3.000
 OAP  C52   C51  C50   120.13  3.000
 OAP  H52   C52  C53   120.23  3.000
 OAP  H52   C52  C51   120.32  3.000
 OAP  C53   C52  C51   119.45  3.000
 OAP  H53   C53  C54   119.78  3.000
 OAP  H53   C53  C52   120.06  3.000
 OAP  C54   C53  C52   120.16  3.000
 OAP  H54   C54  C53   119.54  3.000
 OAP  H54   C54  C28   119.49  3.000
 OAP  C53   C54  C28   120.97  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
 OAP  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 OAP  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 OAP  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 OAP  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 OAP  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 OAP  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 OAP  CONST_07  C41  C40  C19  C18     0.00   0.0  0
 OAP  CONST_08  C41  C42  C43  C18     0.00   0.0  0
 OAP  CONST_09  C42  C43  C18  C19     0.00   0.0  0
 OAP  CONST_10  C42  C41  C40  C19     0.00   0.0  0
 OAP  CONST_11  C43  C18  C19  C40     0.00   0.0  0
 OAP  CONST_12  C43  C42  C41  C40     0.00   0.0  0
 OAP  CONST_13  C52  C51  C50  C28     0.00   0.0  0
 OAP  CONST_14  C52  C53  C54  C28     0.00   0.0  0
 OAP  CONST_15  C53  C54  C28  C50     0.00   0.0  0
 OAP  CONST_16  C53  C52  C51  C50     0.00   0.0  0
 OAP  CONST_17  C54  C28  C50  C51     0.00   0.0  0
 OAP  CONST_18  C54  C53  C52  C51     0.00   0.0  0
 OAP  CONST_19  C13  C12  C11  S11   180.00   0.0  0
 OAP  CONST_20  C15  C16  C11  S11   180.00   0.0  0
 OAP  CONST_21  C17  C14  C13  C12   180.00   0.0  0
 OAP  CONST_22  C17  C14  C15  C16   180.00   0.0  0
 OAP  CONST_23  C40  C19  C18  C17   180.00   0.0  0
 OAP  CONST_24  C42  C43  C18  C17   180.00   0.0  0
 OAP  CONST_25  C51  C50  C28  C27   180.00   0.0  0
 OAP  CONST_26  C53  C54  C28  C27   180.00   0.0  0
 OAP  CONST_27  H13  C13  C12  C11   180.00   0.0  0
 OAP  CONST_28  H15  C15  C16  C11   180.00   0.0  0
 OAP  CONST_29  H16  C16  C11  C12   180.00   0.0  0
 OAP  CONST_30  H12  C12  C13  C14   180.00   0.0  0
 OAP  CONST_31  H40  C40  C19  C18   180.00   0.0  0
 OAP  CONST_32  H42  C42  C43  C18   180.00   0.0  0
 OAP  CONST_33  H43  C43  C18  C19   180.00   0.0  0
 OAP  CONST_34  H41  C41  C40  C19   180.00   0.0  0
 OAP  CONST_35  H19  C19  C40  C41   180.00   0.0  0
 OAP  CONST_36  H51  C51  C50  C28   180.00   0.0  0
 OAP  CONST_37  H53  C53  C54  C28   180.00   0.0  0
 OAP  CONST_38  H54  C54  C28  C50   180.00   0.0  0
 OAP  CONST_39  H52  C52  C51  C50   180.00   0.0  0
 OAP  CONST_40  H50  C50  C51  C52   180.00   0.0  0
 OAP  CONST_41  O21  C21  N21  C2      0.00   0.0  0
 OAP  CONST_42  C22  C21  N21  C2    180.00   0.0  0
 OAP  CONST_43  HN2  N21  C21  O21   180.00   0.0  0
 OAP  Var_01    C18  C17  C14  C13    70.80  30.0  2
 OAP  Var_02    C19  C18  C17  C14    74.90  30.0  2
 OAP  Var_03    C12  C11  S11  C1   -164.20  30.0  2
 OAP  Var_04    C50  C28  C27  C26    80.66  30.0  2
 OAP  Var_05    C28  C27  C26  C25  -179.70  30.0  3
 OAP  Var_06    H11  C1   S11  C11    46.71  30.0  1
 OAP  Var_07    C32  C31  C3   C2   -177.25  30.0  3
 OAP  Var_08    O31  C32  C31  C3     -9.64  30.0  3
 OAP  Var_09    C23  C22  C21  N21   153.20  30.0  3
 OAP  Var_10    C24  C23  C22  C21   176.92  30.0  3
 OAP  Var_11    C25  C24  C23  C22  -179.78  30.0  3
 OAP  Var_12    C26  C25  C24  C23   179.60  30.0  3
 OAP  Var_13    C27  C26  C25  C24   179.61  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
 OAP  chir_01  C2  C1  C3  N21  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
 OAP  plan-1  S11  0.020
 OAP  plan-1  C11  0.020
 OAP  plan-1  C12  0.020
 OAP  plan-1  C13  0.020
 OAP  plan-1  C14  0.020
 OAP  plan-1  C15  0.020
 OAP  plan-1  C16  0.020
 OAP  plan-1  C17  0.020
 OAP  plan-1  H12  0.020
 OAP  plan-1  H13  0.020
 OAP  plan-1  H15  0.020
 OAP  plan-1  H16  0.020
 OAP  plan-2  C17  0.020
 OAP  plan-2  C18  0.020
 OAP  plan-2  C19  0.020
 OAP  plan-2  C40  0.020
 OAP  plan-2  C41  0.020
 OAP  plan-2  C42  0.020
 OAP  plan-2  C43  0.020
 OAP  plan-2  H19  0.020
 OAP  plan-2  H40  0.020
 OAP  plan-2  H41  0.020
 OAP  plan-2  H42  0.020
 OAP  plan-2  H43  0.020
 OAP  plan-3  C27  0.020
 OAP  plan-3  C28  0.020
 OAP  plan-3  C50  0.020
 OAP  plan-3  C51  0.020
 OAP  plan-3  C52  0.020
 OAP  plan-3  C53  0.020
 OAP  plan-3  C54  0.020
 OAP  plan-3  H50  0.020
 OAP  plan-3  H51  0.020
 OAP  plan-3  H52  0.020
 OAP  plan-3  H53  0.020
 OAP  plan-3  H54  0.020
 OAP  plan-4  C2   0.020
 OAP  plan-4  N21  0.020
 OAP  plan-4  C21  0.020
 OAP  plan-4  O21  0.020
 OAP  plan-4  C22  0.020
 OAP  plan-4  HN2  0.020
 OAP  plan-5  C31  0.020
 OAP  plan-5  C32  0.020
 OAP  plan-5  O31  0.020
 OAP  plan-5  O32  0.020

