# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:03:08 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: [(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3ccc4[C@@H](COc4c3)CC(O)=O)c2
#
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
 2YB  2YB  '[(3S)-6-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy]biphenyl-3-yl}methoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid'  ligand  69  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2YB
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
 2YB  C4   C  CR6   0   0.413   -4.4931  -0.9526   0.5300
 2YB  C6   C  CH2   0  -0.166   -6.3715   0.2914  -0.2451
 2YB  C7   C  CH2   0  -0.468   -7.5723   0.9807   0.3736
 2YB  C8   C  CH2   0  -0.619   -8.4045   1.6460  -0.7138
 2YB  C10  C  CH3   0  -0.786  -10.6313   3.2292  -1.3710
 2YB  C13  C  CR16  0  -0.422   -3.8415  -1.5412   1.6112
 2YB  C15  C  CH3   0  -0.742   -1.9428  -2.7908   2.6377
 2YB  C17  C  CR6   0   0.044   -0.6992  -2.8562  -0.0042
 2YB  C20  C  CR16  0  -0.303    1.8033  -4.0587  -0.3208
 2YB  C21  C  CR6   0   0.124    1.7078  -2.8169   0.3007
 2YB  C22  C  CH2   0  -0.274    2.9403  -2.1154   0.7839
 2YB  C24  C  CR6   0   0.387    4.7277  -0.8585  -0.1630
 2YB  C26  C  CR16  0  -0.310    6.5424   0.0218   1.1628
 2YB  C28  C  CR15  0  -0.337    8.4020   1.2936  -0.2014
 2YB  C1   C  CH3   0  -0.741   -2.0743  -1.6618  -2.2884
 2YB  C2   C  CR6   0   0.110   -2.6792  -1.6302  -0.9128
 2YB  C3   C  CR16  0  -0.456   -3.9128  -1.0051  -0.7308
 2YB  O5   O  O2    0  -0.479   -5.6710  -0.3529   0.8016
 2YB  S9   S  S     0   1.195   -9.6966   2.6449   0.0228
 2YB  O11  O  OS    0  -0.688  -10.5516   1.7758   0.8330
 2YB  O12  O  OS    0  -0.688   -9.0728   3.7917   0.6852
 2YB  C14  C  CR6   0   0.106   -2.6151  -2.1666   1.4479
 2YB  C16  C  CR6   0  -0.018   -2.0237  -2.2085   0.1762
 2YB  C18  C  CR16  0  -0.298   -0.5834  -4.0993  -0.6201
 2YB  C19  C  CR16  0  -0.230    0.6608  -4.6959  -0.7796
 2YB  O23  O  O2    0  -0.471    3.5675  -1.5229  -0.3454
 2YB  C25  C  CR16  0  -0.401    5.3382  -0.6797   1.0777
 2YB  C27  C  CR56  0   0.004    7.1200   0.5421   0.0268
 2YB  C30  C  CH2   0  -0.593    8.5636   2.4944   0.7179
 2YB  C31  C  C     0   0.559    9.8495   3.2399   0.4898
 2YB  O32  O  OH1   0  -0.594   10.0123   4.2264   1.3631
 2YB  O33  O  O     0  -0.438   10.6457   2.9869  -0.3801
 2YB  C34  C  CH2   0  -0.164    8.2615   1.6686  -1.6924
 2YB  O35  O  O     0  -0.491    7.1634   0.9047  -2.2258
 2YB  C36  C  CR56  0   0.406    6.4915   0.3543  -1.1984
 2YB  C37  C  CR16  0  -0.458    5.3037  -0.3342  -1.3271
 2YB  C38  C  CR16  0  -0.341    0.4589  -2.2261   0.4467
 2YB  H1   H  HCH2  0   0.230   -6.6894  -0.4362  -1.0007
 2YB  H2   H  HCH2  0   0.230   -5.7331   1.0297  -0.7430
 2YB  H3   H  HCH2  0   0.265   -8.1809   0.2540   0.9137
 2YB  H4   H  HCH2  0   0.261   -7.2232   1.7271   1.0900
 2YB  H5   H  HCH2  0   0.302   -7.8070   2.3156  -1.3359
 2YB  H6   H  HCH2  0   0.304   -8.8915   0.9128  -1.3587
 2YB  H7   H  HCH3  0   0.295  -11.0562   2.3814  -1.9027
 2YB  H8   H  HCH3  0   0.312  -11.4280   3.8625  -0.9831
 2YB  H9   H  HCH3  0   0.295   -9.9830   3.8048  -2.0272
 2YB  H10  H  HCR6  0   0.251   -4.3023  -1.5006   2.5915
 2YB  H11  H  HCH3  0   0.245   -1.6305  -3.8152   2.4320
 2YB  H12  H  HCH3  0   0.249   -1.0464  -2.2410   2.9281
 2YB  H13  H  HCH3  0   0.250   -2.6102  -2.8092   3.4982
 2YB  H14  H  HCR6  0   0.254    2.7707  -4.5321  -0.4394
 2YB  H15  H  HCH2  0   0.242    2.6812  -1.3499   1.5228
 2YB  H16  H  HCH2  0   0.241    3.6220  -2.8244   1.2658
 2YB  H17  H  HCR6  0   0.255    7.0092   0.1477   2.1323
 2YB  H18  H  HCR5  0   0.282    9.2557   0.6233  -0.0615
 2YB  H19  H  HCH3  0   0.245   -1.0307  -1.3463  -2.2761
 2YB  H20  H  HCH3  0   0.249   -2.0954  -2.6678  -2.7105
 2YB  H21  H  HCH3  0   0.249   -2.6152  -1.0082  -2.9713
 2YB  H22  H  HCR6  0   0.271   -4.3965  -0.5582  -1.5896
 2YB  H23  H  HCR6  0   0.251   -1.4734  -4.6065  -0.9728
 2YB  H24  H  HCR6  0   0.257    0.7369  -5.6636  -1.2584
 2YB  H25  H  HCR6  0   0.278    4.9013  -1.0737   1.9840
 2YB  H26  H  HCH2  0   0.294    7.7284   3.1904   0.5888
 2YB  H27  H  HCH2  0   0.295    8.5290   2.1805   1.7648
 2YB  H28  H  HOH1  0   0.481   10.8471   4.6874   1.1916
 2YB  H29  H  HCH2  0   0.233    8.0298   2.7304  -1.8183
 2YB  H30  H  HCH2  0   0.248    9.1498   1.4379  -2.2759
 2YB  H31  H  HCR6  0   0.267    4.8245  -0.4725  -2.2882
 2YB  H32  H  HCR6  0   0.248    0.3836  -1.2562   0.9268

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
 2YB  C19  C20  aromatic  1.386  0.020  1.386
 2YB  C19  C18  aromatic  1.389  0.020  1.389
 2YB  C20  C21  aromatic  1.392  0.020  1.392
 2YB  C18  C17  aromatic  1.392  0.020  1.392
 2YB  C21  C22  single    1.498  0.020  1.498
 2YB  C21  C38  aromatic  1.389  0.020  1.389
 2YB  C17  C38  aromatic  1.393  0.020  1.393
 2YB  C17  C16  single    1.485  0.020  1.485
 2YB  C1   C2   single    1.503  0.020  1.503
 2YB  C22  O23  single    1.421  0.020  1.421
 2YB  C16  C2   aromatic  1.396  0.020  1.396
 2YB  C16  C14  aromatic  1.403  0.020  1.403
 2YB  C2   C3   aromatic  1.395  0.020  1.395
 2YB  O23  C24  single    1.349  0.020  1.349
 2YB  C15  C14  single    1.502  0.020  1.502
 2YB  C14  C13  aromatic  1.386  0.020  1.386
 2YB  C3   C4   aromatic  1.389  0.020  1.389
 2YB  C24  C25  aromatic  1.394  0.020  1.394
 2YB  C24  C37  aromatic  1.401  0.020  1.401
 2YB  C25  C26  aromatic  1.396  0.020  1.396
 2YB  O33  C31  double    1.206  0.020  1.206
 2YB  C37  C36  aromatic  1.379  0.020  1.379
 2YB  C13  C4   aromatic  1.393  0.020  1.393
 2YB  C4   O5   single    1.349  0.020  1.349
 2YB  C30  C31  single    1.504  0.020  1.504
 2YB  C30  C28  single    1.521  0.020  1.521
 2YB  C26  C27  aromatic  1.377  0.020  1.377
 2YB  C36  C27  aromatic  1.390  0.020  1.390
 2YB  C36  O35  single    1.345  0.020  1.345
 2YB  C31  O32  single    1.328  0.020  1.328
 2YB  C27  C28  single    1.503  0.020  1.503
 2YB  O5   C6   single    1.415  0.020  1.415
 2YB  O35  C34  single    1.440  0.020  1.440
 2YB  C6   C7   single    1.517  0.020  1.517
 2YB  C28  C34  single    1.544  0.020  1.544
 2YB  C7   C8   single    1.522  0.020  1.522
 2YB  C10  S9   single    1.777  0.020  1.777
 2YB  C8   S9   single    1.792  0.020  1.792
 2YB  O11  S9   double    1.464  0.020  1.464
 2YB  S9   O12  double    1.464  0.020  1.464
 2YB  C6   H1   single    0.970  0.020  1.090
 2YB  C6   H2   single    0.970  0.020  1.090
 2YB  C7   H3   single    0.970  0.020  1.090
 2YB  C7   H4   single    0.970  0.020  1.090
 2YB  C8   H5   single    0.970  0.020  1.090
 2YB  C8   H6   single    0.970  0.020  1.090
 2YB  C10  H7   single    0.970  0.020  1.090
 2YB  C10  H8   single    0.970  0.020  1.090
 2YB  C10  H9   single    0.970  0.020  1.090
 2YB  C13  H10  single    0.930  0.020  1.080
 2YB  C15  H11  single    0.970  0.020  1.090
 2YB  C15  H12  single    0.970  0.020  1.090
 2YB  C15  H13  single    0.970  0.020  1.090
 2YB  C20  H14  single    0.930  0.020  1.080
 2YB  C22  H15  single    0.970  0.020  1.090
 2YB  C22  H16  single    0.970  0.020  1.090
 2YB  C26  H17  single    0.930  0.020  1.080
 2YB  C28  H18  single    0.970  0.020  1.090
 2YB  C1   H19  single    0.970  0.020  1.090
 2YB  C1   H20  single    0.970  0.020  1.090
 2YB  C1   H21  single    0.970  0.020  1.090
 2YB  C3   H22  single    0.930  0.020  1.080
 2YB  C18  H23  single    0.930  0.020  1.080
 2YB  C19  H24  single    0.930  0.020  1.080
 2YB  C25  H25  single    0.930  0.020  1.080
 2YB  C30  H26  single    0.970  0.020  1.090
 2YB  C30  H27  single    0.970  0.020  1.090
 2YB  O32  H28  single    0.850  0.020  0.980
 2YB  C34  H29  single    0.970  0.020  1.090
 2YB  C34  H30  single    0.970  0.020  1.090
 2YB  C37  H31  single    0.930  0.020  1.080
 2YB  C38  H32  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
 2YB  O5   C4   C3   124.35  3.000
 2YB  O5   C4   C13  116.10  3.000
 2YB  C3   C4   C13  119.55  3.000
 2YB  H2   C6   H1   107.64  3.000
 2YB  H2   C6   O5   110.77  3.000
 2YB  H1   C6   O5   110.57  3.000
 2YB  H2   C6   C7   109.90  3.000
 2YB  H1   C6   C7   110.69  3.000
 2YB  O5   C6   C7   107.29  3.000
 2YB  H4   C7   H3   107.99  3.000
 2YB  H4   C7   C8   110.16  3.000
 2YB  H3   C7   C8   109.86  3.000
 2YB  H4   C7   C6   108.97  3.000
 2YB  H3   C7   C6   109.94  3.000
 2YB  C8   C7   C6   109.88  3.000
 2YB  H6   C8   H5   108.63  3.000
 2YB  H6   C8   S9   107.20  3.000
 2YB  H5   C8   S9   106.68  3.000
 2YB  H6   C8   C7   111.86  3.000
 2YB  H5   C8   C7   112.08  3.000
 2YB  S9   C8   C7   110.14  3.000
 2YB  H9   C10  H8   110.08  3.000
 2YB  H9   C10  H7   110.54  3.000
 2YB  H8   C10  H7   109.98  3.000
 2YB  H9   C10  S9   109.50  3.000
 2YB  H8   C10  S9   107.25  3.000
 2YB  H7   C10  S9   109.44  3.000
 2YB  H10  C13  C14  119.97  3.000
 2YB  H10  C13  C4   119.16  3.000
 2YB  C14  C13  C4   120.87  3.000
 2YB  H13  C15  H12  107.56  3.000
 2YB  H13  C15  H11  107.98  3.000
 2YB  H12  C15  H11  106.75  3.000
 2YB  H13  C15  C14  111.01  3.000
 2YB  H12  C15  C14  111.66  3.000
 2YB  H11  C15  C14  111.66  3.000
 2YB  C38  C17  C18  118.54  3.000
 2YB  C38  C17  C16  120.31  3.000
 2YB  C18  C17  C16  121.15  3.000
 2YB  H14  C20  C19  119.91  3.000
 2YB  H14  C20  C21  120.00  3.000
 2YB  C19  C20  C21  120.09  3.000
 2YB  C38  C21  C22  120.43  3.000
 2YB  C38  C21  C20  119.21  3.000
 2YB  C22  C21  C20  120.35  3.000
 2YB  H16  C22  H15  107.63  3.000
 2YB  H16  C22  O23  110.17  3.000
 2YB  H15  C22  O23  110.44  3.000
 2YB  H16  C22  C21  110.54  3.000
 2YB  H15  C22  C21  110.51  3.000
 2YB  O23  C22  C21  107.58  3.000
 2YB  C37  C24  C25  120.76  3.000
 2YB  C37  C24  O23  115.19  3.000
 2YB  C25  C24  O23  124.05  3.000
 2YB  H17  C26  C27  120.91  3.000
 2YB  H17  C26  C25  118.99  3.000
 2YB  C27  C26  C25  120.10  3.000
 2YB  H18  C28  C34  110.07  3.000
 2YB  H18  C28  C30  108.87  3.000
 2YB  C34  C28  C30  113.68  3.000
 2YB  H18  C28  C27  109.86  3.000
 2YB  C34  C28  C27  100.97  3.000
 2YB  C30  C28  C27  113.17  3.000
 2YB  H21  C1   H20  107.53  3.000
 2YB  H21  C1   H19  107.99  3.000
 2YB  H20  C1   H19  106.83  3.000
 2YB  H21  C1   C2   111.19  3.000
 2YB  H20  C1   C2   111.45  3.000
 2YB  H19  C1   C2   111.64  3.000
 2YB  C16  C2   C3   119.93  3.000
 2YB  C3   C2   C1   118.99  3.000
 2YB  C16  C2   C1   121.07  3.000
 2YB  H22  C3   C2   118.48  3.000
 2YB  H22  C3   C4   121.20  3.000
 2YB  C2   C3   C4   120.32  3.000
 2YB  C6   O5   C4   119.06  3.000
 2YB  O12  S9   O11  117.62  3.000
 2YB  O12  S9   C10  108.75  3.000
 2YB  O11  S9   C10  108.79  3.000
 2YB  O12  S9   C8   108.39  3.000
 2YB  O11  S9   C8   108.53  3.000
 2YB  C10  S9   C8   103.90  3.000
 2YB  C16  C14  C15  121.12  3.000
 2YB  C15  C14  C13  119.34  3.000
 2YB  C16  C14  C13  119.54  3.000
 2YB  C14  C16  C2   119.77  3.000
 2YB  C14  C16  C17  119.93  3.000
 2YB  C2   C16  C17  120.29  3.000
 2YB  H23  C18  C19  119.82  3.000
 2YB  H23  C18  C17  119.58  3.000
 2YB  C19  C18  C17  120.59  3.000
 2YB  H24  C19  C18  119.86  3.000
 2YB  H24  C19  C20  119.96  3.000
 2YB  C18  C19  C20  120.18  3.000
 2YB  C24  O23  C22  118.51  3.000
 2YB  H25  C25  C26  118.73  3.000
 2YB  H25  C25  C24  121.51  3.000
 2YB  C26  C25  C24  119.76  3.000
 2YB  C36  C27  C28  108.62  3.000
 2YB  C28  C27  C26  132.22  3.000
 2YB  C36  C27  C26  119.12  3.000
 2YB  H27  C30  H26  105.73  3.000
 2YB  H27  C30  C31  108.34  3.000
 2YB  H26  C30  C31  108.62  3.000
 2YB  H27  C30  C28  110.41  3.000
 2YB  H26  C30  C28  110.46  3.000
 2YB  C31  C30  C28  112.99  3.000
 2YB  O33  C31  O32  123.32  3.000
 2YB  O32  C31  C30  111.93  3.000
 2YB  O33  C31  C30  124.75  3.000
 2YB  H28  O32  C31  110.04  3.000
 2YB  H30  C34  H29  108.48  3.000
 2YB  H30  C34  O35  108.15  3.000
 2YB  H29  C34  O35  108.10  3.000
 2YB  H30  C34  C28  113.10  3.000
 2YB  H29  C34  C28  111.48  3.000
 2YB  O35  C34  C28  107.36  3.000
 2YB  C36  O35  C34  108.36  3.000
 2YB  C37  C36  O35  124.27  3.000
 2YB  O35  C36  C27  113.09  3.000
 2YB  C37  C36  C27  122.64  3.000
 2YB  H31  C37  C36  121.86  3.000
 2YB  H31  C37  C24  120.52  3.000
 2YB  C36  C37  C24  117.62  3.000
 2YB  H32  C38  C21  119.29  3.000
 2YB  H32  C38  C17  119.33  3.000
 2YB  C21  C38  C17  121.39  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
 2YB  CONST_01  C16  C2   C3   C4      0.00   0.0  0
 2YB  CONST_02  C16  C14  C13  C4      0.00   0.0  0
 2YB  CONST_03  C17  C16  C14  C13   180.00   0.0  0
 2YB  CONST_04  C2   C16  C14  C13     0.00   0.0  0
 2YB  CONST_05  C2   C3   C4   C13     0.00   0.0  0
 2YB  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 2YB  CONST_07  C20  C21  C38  C17     0.00   0.0  0
 2YB  CONST_08  C3   C2   C16  C17   180.00   0.0  0
 2YB  CONST_09  C18  C19  C20  C21     0.00   0.0  0
 2YB  CONST_10  C18  C17  C38  C21     0.00   0.0  0
 2YB  CONST_11  C16  C17  C38  C21   180.00   0.0  0
 2YB  CONST_12  C27  C26  C25  C24     0.00   0.0  0
 2YB  CONST_13  C27  C36  C37  C24     0.00   0.0  0
 2YB  CONST_14  C37  C24  C25  C26     0.00   0.0  0
 2YB  CONST_15  C37  C36  C27  C26     0.00   0.0  0
 2YB  CONST_18  C14  C16  C2   C3      0.00   0.0  0
 2YB  CONST_19  C14  C13  C4   C3      0.00   0.0  0
 2YB  CONST_22  C19  C18  C17  C16   180.00   0.0  0
 2YB  CONST_23  C38  C21  C20  C19     0.00   0.0  0
 2YB  CONST_24  C38  C17  C18  C19     0.00   0.0  0
 2YB  CONST_25  C36  C37  C24  C25     0.00   0.0  0
 2YB  CONST_26  C36  C27  C26  C25     0.00   0.0  0
 2YB  CONST_27  C1   C2   C3   C4    180.00   0.0  0
 2YB  CONST_28  C15  C14  C13  C4    180.00   0.0  0
 2YB  CONST_29  C17  C16  C14  C15     0.00   0.0  0
 2YB  CONST_30  C2   C16  C14  C15   180.00   0.0  0
 2YB  CONST_31  C22  C21  C38  C17   180.00   0.0  0
 2YB  CONST_32  C1   C2   C16  C17     0.00   0.0  0
 2YB  CONST_33  C19  C20  C21  C22   180.00   0.0  0
 2YB  CONST_34  O23  C24  C25  C26   180.00   0.0  0
 2YB  CONST_35  C14  C16  C2   C1    180.00   0.0  0
 2YB  CONST_36  O5   C4   C3   C2    180.00   0.0  0
 2YB  CONST_37  C14  C13  C4   O5    180.00   0.0  0
 2YB  CONST_38  C36  C37  C24  O23   180.00   0.0  0
 2YB  CONST_39  H22  C3   C4   C13   180.00   0.0  0
 2YB  CONST_40  H24  C19  C18  C17   180.00   0.0  0
 2YB  CONST_41  H23  C18  C19  C20   180.00   0.0  0
 2YB  CONST_42  H32  C38  C21  C20   180.00   0.0  0
 2YB  CONST_43  H17  C26  C25  C24   180.00   0.0  0
 2YB  CONST_44  H10  C13  C4   C3    180.00   0.0  0
 2YB  CONST_45  H14  C20  C19  C18   180.00   0.0  0
 2YB  CONST_46  H31  C37  C24  C25   180.00   0.0  0
 2YB  CONST_47  H25  C25  C26  C27   180.00   0.0  0
 2YB  CONST_48  H28  O32  C31  C30   180.00   0.0  0
 2YB  Var_01    C37  C36  O35  C34   173.26  30.0  1
 2YB  Var_02    H29  C34  O35  C36  -108.17  30.0  1
 2YB  Var_03    C3   C4   O5   C6     -1.09  30.0  1
 2YB  Var_04    O23  C22  C21  C20    78.38  30.0  2
 2YB  Var_05    C25  C24  O23  C22    -1.96  30.0  2
 2YB  Var_06    H11  C15  C14  C13   129.79  30.0  2
 2YB  Var_07    H19  C1   C2   C3    131.30  30.0  2
 2YB  Var_08    C7   C6   O5   C4   -174.61  30.0  3
 2YB  Var_09    O33  C31  C30  C28     4.57  30.0  3
 2YB  Var_10    S9   C8   C7   C6   -172.38  30.0  3
 2YB  Var_11    C10  S9   C8   C7   -175.66  30.0  3
 2YB  Var_12    O5   C6   C7   C8   -177.58  30.0  1
 2YB  Var_13    H7   C10  S9   C8     61.71  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
 2YB  chir_01  C28  C30  C27  C34  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
 2YB  plan-1  C4   0.020
 2YB  plan-1  C13  0.020
 2YB  plan-1  C15  0.020
 2YB  plan-1  C17  0.020
 2YB  plan-1  C1   0.020
 2YB  plan-1  C2   0.020
 2YB  plan-1  C3   0.020
 2YB  plan-1  O5   0.020
 2YB  plan-1  C14  0.020
 2YB  plan-1  C16  0.020
 2YB  plan-1  H10  0.020
 2YB  plan-1  H22  0.020
 2YB  plan-2  C17  0.020
 2YB  plan-2  C20  0.020
 2YB  plan-2  C21  0.020
 2YB  plan-2  C22  0.020
 2YB  plan-2  C16  0.020
 2YB  plan-2  C18  0.020
 2YB  plan-2  C19  0.020
 2YB  plan-2  C38  0.020
 2YB  plan-2  H14  0.020
 2YB  plan-2  H23  0.020
 2YB  plan-2  H24  0.020
 2YB  plan-2  H32  0.020
 2YB  plan-3  C24  0.020
 2YB  plan-3  C26  0.020
 2YB  plan-3  C28  0.020
 2YB  plan-3  O23  0.020
 2YB  plan-3  C25  0.020
 2YB  plan-3  C27  0.020
 2YB  plan-3  O35  0.020
 2YB  plan-3  C36  0.020
 2YB  plan-3  C37  0.020
 2YB  plan-3  H17  0.020
 2YB  plan-3  H25  0.020
 2YB  plan-3  H31  0.020
 2YB  plan-4  C30  0.020
 2YB  plan-4  C31  0.020
 2YB  plan-4  O32  0.020
 2YB  plan-4  O33  0.020
 2YB  plan-4  H28  0.020

