# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jun  4 19:28:52 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C[C@H](NC(=O)[C@@H](CCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1)c4sccc4)C=O
#
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
 YBH  YBH  '(3S)-4-oxo-3-{[(2R)-6-({[4-(quinoxalin-2-yloxy)phenyl]carbonyl}amino)-2-thiophen-2-ylhexanoyl]amino}butanoic acid'  ligand  68  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YBH
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
 YBH  O39   O  O     0  -0.353   -7.3804  -0.2624   3.0401
 YBH  C31   C  C1    0   0.190   -8.1878   0.5693   2.7274
 YBH  C17   C  CH1   0  -0.194   -8.2418   1.2393   1.3700
 YBH  C12   C  CH2   0  -0.623   -9.6309   1.0709   0.7713
 YBH  C6    C  C     0   0.569   -9.8663   1.9864  -0.4033
 YBH  O38   O  O     0  -0.431   -9.2057   2.9599  -0.6584
 YBH  O36   O  OH1   0  -0.590  -10.9186   1.6031  -1.1123
 YBH  N4    N  NH1   0  -0.638   -7.2361   0.7384   0.4794
 YBH  C18   C  C     0   0.611   -5.9464   1.1067   0.5758
 YBH  O35   O  O     0  -0.486   -5.5695   1.9779   1.3420
 YBH  C8    C  CH1   0  -0.470   -4.9839   0.4198  -0.4000
 YBH  C28   C  CR5   0  -0.177   -5.4552  -0.9296  -0.8449
 YBH  S41   S  S2    0   0.212   -5.3768  -2.3001   0.2034
 YBH  C9    C  CR15  0  -0.220   -5.9878  -1.2792  -2.0504
 YBH  C15   C  CR15  0  -0.183   -6.3357  -2.6563  -2.1327
 YBH  C7    C  CR15  0  -0.459   -6.0588  -3.3307  -0.9849
 YBH  C11   C  CH2   0  -0.422   -3.5602   0.3852   0.1643
 YBH  C25   C  CH2   0  -0.415   -2.5397  -0.1176  -0.8470
 YBH  C13   C  CH2   0  -0.470   -1.1339  -0.1677  -0.2643
 YBH  C14   C  CH2   0  -0.237   -0.1198  -0.6680  -1.2798
 YBH  N3    N  NH1   0  -0.654    1.2027  -0.7310  -0.6920
 YBH  C33   C  C     0   0.531    2.3156  -0.8872  -1.4237
 YBH  O37   O  O     0  -0.492    2.3011  -0.9803  -2.6446
 YBH  C16   C  CR6   0  -0.035    3.6005  -0.9455  -0.6610
 YBH  C20   C  CR16  0  -0.271    4.6646  -1.6538  -1.2147
 YBH  C21   C  CR16  0  -0.290    5.8771  -1.7405  -0.5530
 YBH  C22   C  CR6   0   0.357    6.0284  -1.0972   0.6649
 YBH  C23   C  CR16  0  -0.293    4.9946  -0.3669   1.2234
 YBH  C24   C  CR16  0  -0.290    3.7790  -0.2995   0.5597
 YBH  O34   O  O2    0  -0.513    7.2086  -1.2284   1.3637
 YBH  C26   C  CR6   0   0.435    8.2321  -0.4156   1.0588
 YBH  C27   C  CR16  0  -0.138    9.4335  -0.6356   1.8003
 YBH  N1    N  N     0  -0.372   10.4832   0.0912   1.5945
 YBH  N2    N  N     0  -0.429    8.1186   0.4979   0.1587
 YBH  C30   C  CR66  0   0.243    9.2112   1.2713  -0.0738
 YBH  C29   C  CR66  0   0.216   10.4068   1.0682   0.6511
 YBH  C10   C  CR16  0  -0.297   11.5270   1.8814   0.3961
 YBH  C32   C  CR16  0  -0.259   11.4525   2.8665  -0.5545
 YBH  C19   C  CR16  0  -0.250   10.2607   3.0686  -1.2770
 YBH  C5    C  CR16  0  -0.307    9.1568   2.2880  -1.0452
 YBH  H31   H  H     0   0.209   -8.9607   0.9239   3.4328
 YBH  H17   H  HCH1  0   0.301   -8.0728   2.3057   1.5558
 YBH  H121  H  HCH2  0   0.318  -10.3912   1.3035   1.5242
 YBH  H122  H  HCH2  0   0.301   -9.8089   0.0326   0.4806
 YBH  H36   H  HOH1  0   0.484  -11.0775   2.2271  -1.8367
 YBH  HN4   H  HNH1  0   0.411   -7.4653  -0.0666  -0.0837
 YBH  H8    H  HCH1  0   0.306   -4.9821   1.0571  -1.2936
 YBH  H9    H  HCR5  0   0.269   -6.1250  -0.5694  -2.8551
 YBH  H15   H  HCR5  0   0.268   -6.7695  -3.1190  -3.0073
 YBH  H7    H  HCR5  0   0.296   -6.2181  -4.3762  -0.7707
 YBH  H111  H  HCH2  0   0.249   -3.2828   1.3882   0.4907
 YBH  H112  H  HCH2  0   0.228   -3.5385  -0.2476   1.0583
 YBH  H251  H  HCH2  0   0.229   -2.8206  -1.1140  -1.2009
 YBH  H252  H  HCH2  0   0.224   -2.5498   0.5358  -1.7258
 YBH  H131  H  HCH2  0   0.234   -0.8381   0.8255   0.0863
 YBH  H132  H  HCH2  0   0.229   -1.1290  -0.8259   0.6111
 YBH  H141  H  HCH2  0   0.232   -0.4215  -1.6537  -1.6501
 YBH  H142  H  HCH2  0   0.238   -0.0921   0.0015  -2.1413
 YBH  HN3   H  HNH1  0   0.405    1.2584  -0.8345   0.3084
 YBH  H20   H  HCR6  0   0.268    4.5431  -2.1533  -2.1664
 YBH  H21   H  HCR6  0   0.280    6.6935  -2.3101  -0.9773
 YBH  H23   H  HCR6  0   0.280    5.1325   0.1429   2.1678
 YBH  H24   H  HCR6  0   0.268    2.9844   0.2893   0.9998
 YBH  H27   H  HCR6  0   0.291    9.4763  -1.4195   2.5485
 YBH  H10   H  HCR6  0   0.270   12.4339   1.7112   0.9622
 YBH  H32   H  HCR6  0   0.268   12.3110   3.4938  -0.7542
 YBH  H19   H  HCR6  0   0.270   10.2188   3.8498  -2.0242
 YBH  H5    H  HCR6  0   0.269    8.2372   2.4364  -1.5965

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
 YBH  O39  C31   double    1.201  0.020  1.201
 YBH  C31  C17   single    1.515  0.020  1.515
 YBH  C31  H31   single    0.930  0.020  1.080
 YBH  C17  C12   single    1.522  0.020  1.522
 YBH  C17  N4    single    1.434  0.020  1.434
 YBH  C17  H17   single    0.970  0.020  1.090
 YBH  C12  C6    single    1.508  0.020  1.508
 YBH  C12  H121  single    0.970  0.020  1.090
 YBH  C12  H122  single    0.970  0.020  1.090
 YBH  C6   O38   double    1.204  0.020  1.204
 YBH  C6   O36   single    1.326  0.020  1.326
 YBH  O36  H36   single    0.850  0.020  0.980
 YBH  N4   C18   single    1.345  0.020  1.345
 YBH  N4   HN4   single    0.860  0.020  1.020
 YBH  C18  O35   double    1.220  0.020  1.220
 YBH  C18  C8    single    1.533  0.020  1.533
 YBH  C8   C28   single    1.497  0.020  1.497
 YBH  C8   C11   single    1.532  0.020  1.532
 YBH  C8   H8    single    0.970  0.020  1.090
 YBH  C28  S41   aromatic  1.727  0.020  1.727
 YBH  C28  C9    aromatic  1.364  0.020  1.364
 YBH  S41  C7    aromatic  1.714  0.020  1.714
 YBH  C9   C15   aromatic  1.423  0.020  1.423
 YBH  C9   H9    single    0.930  0.020  1.080
 YBH  C15  C7    aromatic  1.360  0.020  1.360
 YBH  C15  H15   single    0.930  0.020  1.080
 YBH  C7   H7    single    0.930  0.020  1.080
 YBH  C11  C25   single    1.522  0.020  1.522
 YBH  C11  H111  single    0.970  0.020  1.090
 YBH  C11  H112  single    0.970  0.020  1.090
 YBH  C25  C13   single    1.523  0.020  1.523
 YBH  C25  H251  single    0.970  0.020  1.090
 YBH  C25  H252  single    0.970  0.020  1.090
 YBH  C13  C14   single    1.520  0.020  1.520
 YBH  C13  H131  single    0.970  0.020  1.090
 YBH  C13  H132  single    0.970  0.020  1.090
 YBH  C14  N3    single    1.449  0.020  1.449
 YBH  C14  H141  single    0.970  0.020  1.090
 YBH  C14  H142  single    0.970  0.020  1.090
 YBH  N3   C33   single    1.341  0.020  1.341
 YBH  N3   HN3   single    0.860  0.020  1.020
 YBH  C33  O37   double    1.225  0.020  1.225
 YBH  C33  C16   single    1.495  0.020  1.495
 YBH  C16  C20   aromatic  1.393  0.020  1.393
 YBH  C16  C24   aromatic  1.393  0.020  1.393
 YBH  C20  C21   aromatic  1.384  0.020  1.384
 YBH  C20  H20   single    0.930  0.020  1.080
 YBH  C21  C22   aromatic  1.386  0.020  1.386
 YBH  C21  H21   single    0.930  0.020  1.080
 YBH  C22  C23   aromatic  1.383  0.020  1.383
 YBH  C22  O34   single    1.378  0.020  1.378
 YBH  C23  C24   aromatic  1.387  0.020  1.387
 YBH  C23  H23   single    0.930  0.020  1.080
 YBH  C24  H24   single    0.930  0.020  1.080
 YBH  O34  C26   single    1.342  0.020  1.342
 YBH  C26  C27   aromatic  1.429  0.020  1.429
 YBH  C26  N2    aromatic  1.288  0.020  1.288
 YBH  C27  N1    aromatic  1.293  0.020  1.293
 YBH  C27  H27   single    0.930  0.020  1.080
 YBH  N1   C29   aromatic  1.360  0.020  1.360
 YBH  N2   C30   aromatic  1.359  0.020  1.359
 YBH  C30  C29   aromatic  1.413  0.020  1.413
 YBH  C30  C5    aromatic  1.407  0.020  1.407
 YBH  C29  C10   aromatic  1.408  0.020  1.408
 YBH  C10  C32   aromatic  1.371  0.020  1.371
 YBH  C10  H10   single    0.930  0.020  1.080
 YBH  C32  C19   aromatic  1.408  0.020  1.408
 YBH  C32  H32   single    0.930  0.020  1.080
 YBH  C19  C5    aromatic  1.372  0.020  1.372
 YBH  C19  H19   single    0.930  0.020  1.080
 YBH  C5   H5    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
 YBH  H31   C31  C17   113.91  3.000
 YBH  H31   C31  O39   121.77  3.000
 YBH  C17   C31  O39   124.32  3.000
 YBH  H17   C17  N4    109.70  3.000
 YBH  H17   C17  C12   108.37  3.000
 YBH  N4    C17  C12   110.93  3.000
 YBH  H17   C17  C31   105.85  3.000
 YBH  N4    C17  C31   112.16  3.000
 YBH  C12   C17  C31   109.64  3.000
 YBH  H122  C12  H121  105.76  3.000
 YBH  H122  C12  C6    110.13  3.000
 YBH  H121  C12  C6    107.35  3.000
 YBH  H122  C12  C17   111.00  3.000
 YBH  H121  C12  C17   109.87  3.000
 YBH  C6    C12  C17   112.45  3.000
 YBH  O36   C6   O38   123.79  3.000
 YBH  O36   C6   C12   111.41  3.000
 YBH  O38   C6   C12   124.78  3.000
 YBH  H36   O36  C6    110.10  3.000
 YBH  HN4   N4   C18   118.45  3.000
 YBH  HN4   N4   C17   117.79  3.000
 YBH  C18   N4   C17   122.18  3.000
 YBH  C8    C18  O35   121.72  3.000
 YBH  C8    C18  N4    115.71  3.000
 YBH  O35   C18  N4    122.48  3.000
 YBH  H8    C8   C11   108.15  3.000
 YBH  H8    C8   C28   106.37  3.000
 YBH  C11   C8   C28   112.44  3.000
 YBH  H8    C8   C18   105.01  3.000
 YBH  C11   C8   C18   111.05  3.000
 YBH  C28   C8   C18   113.29  3.000
 YBH  C9    C28  S41   110.54  3.000
 YBH  C9    C28  C8    128.09  3.000
 YBH  S41   C28  C8    121.37  3.000
 YBH  C7    S41  C28    92.19  3.000
 YBH  H9    C9   C15   124.13  3.000
 YBH  H9    C9   C28   122.61  3.000
 YBH  C15   C9   C28   113.26  3.000
 YBH  H15   C15  C7    123.55  3.000
 YBH  H15   C15  C9    124.03  3.000
 YBH  C7    C15  C9    112.43  3.000
 YBH  H7    C7   C15   128.18  3.000
 YBH  H7    C7   S41   120.24  3.000
 YBH  C15   C7   S41   111.59  3.000
 YBH  H112  C11  H111  106.37  3.000
 YBH  H112  C11  C25   109.76  3.000
 YBH  H111  C11  C25   109.40  3.000
 YBH  H112  C11  C8    109.40  3.000
 YBH  H111  C11  C8    109.02  3.000
 YBH  C25   C11  C8    112.70  3.000
 YBH  H252  C25  H251  106.35  3.000
 YBH  H252  C25  C13   109.58  3.000
 YBH  H251  C25  C13   109.32  3.000
 YBH  H252  C25  C11   109.26  3.000
 YBH  H251  C25  C11   110.10  3.000
 YBH  C13   C25  C11   112.06  3.000
 YBH  H132  C13  H131  106.75  3.000
 YBH  H132  C13  C14   109.46  3.000
 YBH  H131  C13  C14   109.42  3.000
 YBH  H132  C13  C25   109.26  3.000
 YBH  H131  C13  C25   110.03  3.000
 YBH  C14   C13  C25   111.79  3.000
 YBH  H142  C14  H141  106.99  3.000
 YBH  H142  C14  N3    108.89  3.000
 YBH  H141  C14  N3    110.46  3.000
 YBH  H142  C14  C13   110.02  3.000
 YBH  H141  C14  C13   109.77  3.000
 YBH  N3    C14  C13   110.64  3.000
 YBH  HN3   N3   C33   118.94  3.000
 YBH  HN3   N3   C14   117.26  3.000
 YBH  C33   N3   C14   122.78  3.000
 YBH  C16   C33  O37   121.05  3.000
 YBH  C16   C33  N3    116.06  3.000
 YBH  O37   C33  N3    122.89  3.000
 YBH  C24   C16  C20   119.10  3.000
 YBH  C24   C16  C33   122.63  3.000
 YBH  C20   C16  C33   118.26  3.000
 YBH  H20   C20  C21   119.35  3.000
 YBH  H20   C20  C16   119.92  3.000
 YBH  C21   C20  C16   120.73  3.000
 YBH  H21   C21  C22   120.44  3.000
 YBH  H21   C21  C20   120.43  3.000
 YBH  C22   C21  C20   119.14  3.000
 YBH  O34   C22  C23   119.05  3.000
 YBH  O34   C22  C21   119.68  3.000
 YBH  C23   C22  C21   121.22  3.000
 YBH  H23   C23  C24   120.43  3.000
 YBH  H23   C23  C22   120.39  3.000
 YBH  C24   C23  C22   119.18  3.000
 YBH  H24   C24  C23   118.39  3.000
 YBH  H24   C24  C16   120.97  3.000
 YBH  C23   C24  C16   120.62  3.000
 YBH  C26   O34  C22   118.71  3.000
 YBH  N2    C26  C27   123.10  3.000
 YBH  N2    C26  O34   121.42  3.000
 YBH  C27   C26  O34   115.48  3.000
 YBH  H27   C27  N1    118.95  3.000
 YBH  H27   C27  C26   120.16  3.000
 YBH  N1    C27  C26   120.89  3.000
 YBH  C29   N1   C27   117.93  3.000
 YBH  C30   N2   C26   116.91  3.000
 YBH  C5    C30  C29   119.39  3.000
 YBH  C5    C30  N2    119.89  3.000
 YBH  C29   C30  N2    120.72  3.000
 YBH  C10   C29  C30   119.83  3.000
 YBH  C10   C29  N1    119.73  3.000
 YBH  C30   C29  N1    120.44  3.000
 YBH  H10   C10  C32   121.40  3.000
 YBH  H10   C10  C29   118.77  3.000
 YBH  C32   C10  C29   119.83  3.000
 YBH  H32   C32  C19   119.58  3.000
 YBH  H32   C32  C10   120.11  3.000
 YBH  C19   C32  C10   120.32  3.000
 YBH  H19   C19  C5    119.77  3.000
 YBH  H19   C19  C32   119.39  3.000
 YBH  C5    C19  C32   120.84  3.000
 YBH  H5    C5   C19   121.31  3.000
 YBH  H5    C5   C30   118.91  3.000
 YBH  C19   C5   C30   119.78  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
 YBH  CONST_01  C15  C7   S41  C28     0.00   0.0  0
 YBH  CONST_02  C7   C15  C9   C28     0.00   0.0  0
 YBH  CONST_03  C15  C9   C28  S41     0.00   0.0  0
 YBH  CONST_04  C9   C15  C7   S41     0.00   0.0  0
 YBH  CONST_05  C7   S41  C28  C9      0.00   0.0  0
 YBH  CONST_06  C22  C21  C20  C16     0.00   0.0  0
 YBH  CONST_07  C22  C23  C24  C16     0.00   0.0  0
 YBH  CONST_08  C23  C24  C16  C20     0.00   0.0  0
 YBH  CONST_09  C23  C22  C21  C20     0.00   0.0  0
 YBH  CONST_10  C24  C16  C20  C21     0.00   0.0  0
 YBH  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 YBH  CONST_12  C29  N1   C27  C26     0.00   0.0  0
 YBH  CONST_13  C29  C30  N2   C26     0.00   0.0  0
 YBH  CONST_14  C5   C30  N2   C26   180.00   0.0  0
 YBH  CONST_15  C30  N2   C26  C27     0.00   0.0  0
 YBH  CONST_16  C30  C29  N1   C27     0.00   0.0  0
 YBH  CONST_17  C10  C29  N1   C27   180.00   0.0  0
 YBH  CONST_18  N2   C26  C27  N1      0.00   0.0  0
 YBH  CONST_19  N2   C30  C29  N1      0.00   0.0  0
 YBH  CONST_20  C5   C30  C29  N1    180.00   0.0  0
 YBH  CONST_21  C32  C10  C29  N1    180.00   0.0  0
 YBH  CONST_22  C10  C29  C30  N2    180.00   0.0  0
 YBH  CONST_23  C19  C5   C30  N2    180.00   0.0  0
 YBH  CONST_24  C32  C10  C29  C30     0.00   0.0  0
 YBH  CONST_25  C32  C19  C5   C30     0.00   0.0  0
 YBH  CONST_26  C19  C5   C30  C29     0.00   0.0  0
 YBH  CONST_27  C19  C32  C10  C29     0.00   0.0  0
 YBH  CONST_28  C5   C30  C29  C10     0.00   0.0  0
 YBH  CONST_29  C5   C19  C32  C10     0.00   0.0  0
 YBH  CONST_30  C7   S41  C28  C8    180.00   0.0  0
 YBH  CONST_31  C15  C9   C28  C8    180.00   0.0  0
 YBH  CONST_32  C21  C20  C16  C33   180.00   0.0  0
 YBH  CONST_33  C23  C24  C16  C33   180.00   0.0  0
 YBH  CONST_34  O34  C22  C21  C20   180.00   0.0  0
 YBH  CONST_35  O34  C22  C23  C24   180.00   0.0  0
 YBH  CONST_36  N1   C27  C26  O34   180.00   0.0  0
 YBH  CONST_37  C30  N2   C26  O34   180.00   0.0  0
 YBH  CONST_38  H7   C7   S41  C28   180.00   0.0  0
 YBH  CONST_39  H15  C15  C9   C28   180.00   0.0  0
 YBH  CONST_40  H9   C9   C28  S41   180.00   0.0  0
 YBH  CONST_41  H21  C21  C20  C16   180.00   0.0  0
 YBH  CONST_42  H23  C23  C24  C16   180.00   0.0  0
 YBH  CONST_43  H24  C24  C16  C20   180.00   0.0  0
 YBH  CONST_44  H20  C20  C21  C22   180.00   0.0  0
 YBH  CONST_45  H10  C10  C29  N1      0.00   0.0  0
 YBH  CONST_46  H27  C27  C26  N2    180.00   0.0  0
 YBH  CONST_47  H5   C5   C30  N2      0.00   0.0  0
 YBH  CONST_48  H19  C19  C5   C30   180.00   0.0  0
 YBH  CONST_49  H32  C32  C10  C29   180.00   0.0  0
 YBH  CONST_50  C16  C33  N3   C14   180.00   0.0  0
 YBH  CONST_51  HN3  N3   C33  C16     0.00   0.0  0
 YBH  CONST_52  O35  C18  N4   C17     0.00   0.0  0
 YBH  CONST_53  C8   C18  N4   C17   180.00   0.0  0
 YBH  CONST_54  O37  C33  N3   C14     0.00   0.0  0
 YBH  CONST_55  HN4  N4   C18  O35   180.00   0.0  0
 YBH  CONST_56  H36  O36  C6   C12   180.00   0.0  0
 YBH  Var_01    C27  C26  O34  C22  -178.36  30.0  2
 YBH  Var_02    C20  C16  C33  N3    152.53  30.0  2
 YBH  Var_03    O38  C6   C12  C17   -17.31  30.0  3
 YBH  Var_04    C13  C25  C11  C8   -179.07  30.0  3
 YBH  Var_05    C14  C13  C25  C11  -179.90  30.0  3
 YBH  Var_06    N3   C14  C13  C25  -178.86  30.0  3
 YBH  Var_07    C33  N3   C14  C13  -166.74  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
 YBH  chir_01  C17  C31  C12  N4   positiv
 YBH  chir_02  C8   C18  C28  C11  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
 YBH  plan-1  C8   0.020
 YBH  plan-1  C28  0.020
 YBH  plan-1  S41  0.020
 YBH  plan-1  C9   0.020
 YBH  plan-1  C15  0.020
 YBH  plan-1  C7   0.020
 YBH  plan-1  H9   0.020
 YBH  plan-1  H15  0.020
 YBH  plan-1  H7   0.020
 YBH  plan-2  C33  0.020
 YBH  plan-2  C16  0.020
 YBH  plan-2  C20  0.020
 YBH  plan-2  C21  0.020
 YBH  plan-2  C22  0.020
 YBH  plan-2  C23  0.020
 YBH  plan-2  C24  0.020
 YBH  plan-2  O34  0.020
 YBH  plan-2  H20  0.020
 YBH  plan-2  H21  0.020
 YBH  plan-2  H23  0.020
 YBH  plan-2  H24  0.020
 YBH  plan-3  O34  0.020
 YBH  plan-3  C26  0.020
 YBH  plan-3  C27  0.020
 YBH  plan-3  N1   0.020
 YBH  plan-3  N2   0.020
 YBH  plan-3  C30  0.020
 YBH  plan-3  C29  0.020
 YBH  plan-3  C10  0.020
 YBH  plan-3  C32  0.020
 YBH  plan-3  C19  0.020
 YBH  plan-3  C5   0.020
 YBH  plan-3  H27  0.020
 YBH  plan-3  H10  0.020
 YBH  plan-3  H32  0.020
 YBH  plan-3  H19  0.020
 YBH  plan-3  H5   0.020
 YBH  plan-4  C17  0.020
 YBH  plan-4  N4   0.020
 YBH  plan-4  C18  0.020
 YBH  plan-4  O35  0.020
 YBH  plan-4  C8   0.020
 YBH  plan-4  HN4  0.020
 YBH  plan-5  C14  0.020
 YBH  plan-5  N3   0.020
 YBH  plan-5  C33  0.020
 YBH  plan-5  O37  0.020
 YBH  plan-5  C16  0.020
 YBH  plan-5  HN3  0.020
 YBH  plan-6  C12  0.020
 YBH  plan-6  C6   0.020
 YBH  plan-6  O38  0.020
 YBH  plan-6  O36  0.020
 YBH  plan-6  H36  0.020
 YBH  plan-7  O39  0.020
 YBH  plan-7  C31  0.020
 YBH  plan-7  C17  0.020
 YBH  plan-7  H31  0.020

