# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 06:33:09 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CN([C@H]2CCCN(C2)[C@H](CC(C)(C)C)c3ccc(C(O)=O)c(Oc4cccc(Br)c4)c3)C(=O)NC1=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
 0YB  0YB  '2-(3-bromophenoxy)-4-{(1R)-3,3-dimethyl-1-[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]butyl}benzoic acid'  ligand  71  38  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0YB
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
 0YB  C31  C   CR16   0  -0.245   1.2261  -4.9806  -0.7029
 0YB  C24  C   CR16   0  -0.289   2.1746   1.5672  -2.2216
 0YB  C23  C   CR16   0  -0.257   1.8526   2.2851  -1.0853
 0YB  C30  C   CR16   0  -0.338   2.1821  -3.9810  -0.6758
 0YB  C32  C   CR16   0  -0.265  -0.1210  -4.6869  -0.8811
 0YB  C27  C   CR16   0  -0.358   2.1715   0.3202   0.2256
 0YB  C34  C   CR16   0  -0.315   0.4538  -2.3309  -1.0164
 0YB  C25  C   CR6    0  -0.153   2.4718   0.2030  -2.1833
 0YB  C22  C   CR6    0   0.092   1.8666   1.6702   0.1629
 0YB  C29  C   CR6    0   0.432   1.7954  -2.6532  -0.8351
 0YB  C26  C   CR6    0   0.283   2.4588  -0.3992  -0.9281
 0YB  C33  C   CR6    0  -0.097  -0.4786  -3.3575  -1.0324
 0YB  C3   C   CR16   0   0.051  -3.5233   1.1734  -0.8344
 0YB  C2   C   CR6    0  -0.173  -4.3577   0.2174  -1.2796
 0YB  C8   C   CR6    0   0.548  -4.8291  -0.7623  -0.3259
 0YB  C5   C   CR6    0   0.734  -3.5026   0.3969   1.4170
 0YB  C12  C   CH2    0  -0.449  -1.6487   4.4730   1.9751
 0YB  C11  C   CH2    0  -0.439  -2.6915   3.3737   1.8189
 0YB  C13  C   CH2    0  -0.292  -0.2693   3.9088   2.2896
 0YB  C15  C   CH2    0  -0.265  -0.7777   1.8692   1.1739
 0YB  C10  C   CH1    0  -0.089  -2.1611   2.3860   0.7933
 0YB  C1   C   CH3    0  -0.705  -4.7948   0.1137  -2.7033
 0YB  C19  C   CH3    0  -0.640   4.7204   4.4701   2.4092
 0YB  C20  C   CH3    0  -0.637   4.7581   2.7795   0.6039
 0YB  C21  C   CH3    0  -0.651   4.1687   2.1065   2.9447
 0YB  C17  C   CH2    0  -0.432   2.5510   3.5770   1.6666
 0YB  C16  C   CH1    0  -0.099   1.5322   2.4564   1.4095
 0YB  N7   N   NR16   0  -0.727  -4.3640  -0.5690   0.9601
 0YB  N4   N   NR6    0  -0.550  -3.0901   1.2935   0.4606
 0YB  N14  N   NT     0  -0.431   0.1635   2.9772   1.2558
 0YB  O37  O   O      0  -0.573   2.5982  -1.7613  -3.5012
 0YB  O38  O   OC    -1  -0.595   3.1620   0.1840  -4.4303
 0YB  O28  O   O2     0  -0.504   2.7763  -1.7279  -0.7640
 0YB  BR3  BR  BR     0  -0.055  -2.3037  -2.9176  -1.2670
 0YB  H1   H   HCR6   0   0.269   1.5307  -6.0117  -0.5806
 0YB  H2   H   HCR6   0   0.247   2.1837   2.0682  -3.1806
 0YB  H3   H   HCR6   0   0.241   1.6011   3.3354  -1.1673
 0YB  H4   H   HCR6   0   0.270   3.2272  -4.2223  -0.5321
 0YB  H5   H   HCR6   0   0.275  -0.8586  -5.4767  -0.8974
 0YB  H6   H   HCR6   0   0.256   2.1864  -0.1901   1.1830
 0YB  H7   H   HCR6   0   0.285   0.1443  -1.3028  -1.1470
 0YB  H8   H   HCR6   0   0.312  -3.1368   1.9227  -1.5119
 0YB  H9   H   HCH2   0   0.225  -1.5906   5.0625   1.0554
 0YB  H10  H   HCH2   0   0.242  -1.9405   5.1579   2.7732
 0YB  H11  H   HCH2   0   0.239  -2.8569   2.8849   2.7792
 0YB  H12  H   HCH2   0   0.245  -3.6471   3.7878   1.4898
 0YB  H13  H   HCH2   0   0.248   0.4234   4.7451   2.3469
 0YB  H14  H   HCH2   0   0.191  -0.2843   3.4318   3.2854
 0YB  H15  H   HCH2   0   0.215  -0.8159   1.3102   2.1206
 0YB  H16  H   HCH2   0   0.249  -0.4520   1.1717   0.4014
 0YB  H17  H   HCH1   0   0.260  -2.0334   2.9311  -0.1445
 0YB  H18  H   HCH3   0   0.243  -4.4936  -0.8387  -3.1431
 0YB  H19  H   HCH3   0   0.247  -5.8796   0.1827  -2.7943
 0YB  H20  H   HCH3   0   0.247  -4.3581   0.9108  -3.3030
 0YB  H21  H   HCH3   0   0.222   4.6459   5.2871   1.6875
 0YB  H22  H   HCH3   0   0.221   4.2686   4.8079   3.3445
 0YB  H23  H   HCH3   0   0.223   5.7811   4.2910   2.5970
 0YB  H24  H   HCH3   0   0.217   4.6099   3.5113  -0.1928
 0YB  H25  H   HCH3   0   0.218   5.8327   2.7089   0.7903
 0YB  H26  H   HCH3   0   0.237   4.4290   1.8127   0.2274
 0YB  H27  H   HCH3   0   0.226   5.2192   1.9337   3.1876
 0YB  H28  H   HCH3   0   0.221   3.6588   2.3866   3.8697
 0YB  H29  H   HCH3   0   0.225   3.7559   1.1528   2.6121
 0YB  H30  H   HCH2   0   0.227   2.4806   4.3162   0.8608
 0YB  H31  H   HCH2   0   0.234   2.2476   4.0934   2.5792
 0YB  H32  H   HCH1   0   0.213   1.5689   1.7651   2.2693
 0YB  H33  H   HNR6   0   0.423  -4.6642  -1.2376   1.6589
 0YB  C18  C   CT     0  -0.081   4.0339   3.2023   1.8855
 0YB  O9   O   O      0  -0.459  -5.5658  -1.6979  -0.5870
 0YB  C36  C   C      0   0.395   2.7755  -0.5317  -3.4861
 0YB  O6   O   O      0  -0.485  -3.1493   0.4304   2.5790

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
 0YB  C11  C12  single    1.523  0.020  1.523
 0YB  C11  C10  single    1.519  0.020  1.519
 0YB  C12  C13  single    1.523  0.020  1.523
 0YB  N7   C5   single    1.372  0.020  1.372
 0YB  N7   C8   single    1.381  0.020  1.381
 0YB  O6   C5   double    1.215  0.020  1.215
 0YB  C5   N4   single    1.374  0.020  1.374
 0YB  C10  N4   single    1.472  0.020  1.472
 0YB  C10  C15  single    1.525  0.020  1.525
 0YB  N4   C3   single    1.371  0.020  1.371
 0YB  O9   C8   double    1.219  0.020  1.219
 0YB  C8   C2   single    1.446  0.020  1.446
 0YB  C3   C2   double    1.345  0.020  1.345
 0YB  C2   C1   single    1.493  0.020  1.493
 0YB  C13  N14  single    1.457  0.020  1.457
 0YB  N14  C15  single    1.456  0.020  1.456
 0YB  N14  C16  single    1.472  0.020  1.472
 0YB  C16  C17  single    1.536  0.020  1.536
 0YB  C16  C22  single    1.511  0.020  1.511
 0YB  C17  C18  single    1.545  0.020  1.545
 0YB  C23  C22  aromatic  1.392  0.020  1.392
 0YB  C23  C24  aromatic  1.382  0.020  1.382
 0YB  C22  C27  aromatic  1.385  0.020  1.385
 0YB  C20  C18  single    1.532  0.020  1.532
 0YB  C31  C30  aromatic  1.383  0.020  1.383
 0YB  C31  C32  aromatic  1.390  0.020  1.390
 0YB  C24  C25  aromatic  1.397  0.020  1.397
 0YB  C27  C26  aromatic  1.390  0.020  1.390
 0YB  C30  C29  aromatic  1.392  0.020  1.392
 0YB  C18  C19  single    1.534  0.020  1.534
 0YB  C18  C21  single    1.530  0.020  1.530
 0YB  C32  C33  aromatic  1.385  0.020  1.385
 0YB  C25  C26  aromatic  1.392  0.020  1.392
 0YB  C25  C36  single    1.526  0.020  1.526
 0YB  C26  O28  single    1.376  0.020  1.376
 0YB  C29  O28  single    1.350  0.020  1.350
 0YB  C29  C34  aromatic  1.392  0.020  1.392
 0YB  C36  O37  deloc     1.242  0.020  1.242
 0YB  C36  O38  deloc     1.246  0.020  1.246
 0YB  C33  C34  aromatic  1.387  0.020  1.387
 0YB  C33  BR3  single    1.892  0.020  1.892
 0YB  C31  H1   single    0.930  0.020  1.080
 0YB  C24  H2   single    0.930  0.020  1.080
 0YB  C23  H3   single    0.930  0.020  1.080
 0YB  C30  H4   single    0.930  0.020  1.080
 0YB  C32  H5   single    0.930  0.020  1.080
 0YB  C27  H6   single    0.930  0.020  1.080
 0YB  C34  H7   single    0.930  0.020  1.080
 0YB  C3   H8   single    0.930  0.020  1.080
 0YB  C12  H9   single    0.970  0.020  1.090
 0YB  C12  H10  single    0.970  0.020  1.090
 0YB  C11  H11  single    0.970  0.020  1.090
 0YB  C11  H12  single    0.970  0.020  1.090
 0YB  C13  H13  single    0.970  0.020  1.090
 0YB  C13  H14  single    0.970  0.020  1.090
 0YB  C15  H15  single    0.970  0.020  1.090
 0YB  C15  H16  single    0.970  0.020  1.090
 0YB  C10  H17  single    0.970  0.020  1.090
 0YB  C1   H18  single    0.970  0.020  1.090
 0YB  C1   H19  single    0.970  0.020  1.090
 0YB  C1   H20  single    0.970  0.020  1.090
 0YB  C19  H21  single    0.970  0.020  1.090
 0YB  C19  H22  single    0.970  0.020  1.090
 0YB  C19  H23  single    0.970  0.020  1.090
 0YB  C20  H24  single    0.970  0.020  1.090
 0YB  C20  H25  single    0.970  0.020  1.090
 0YB  C20  H26  single    0.970  0.020  1.090
 0YB  C21  H27  single    0.970  0.020  1.090
 0YB  C21  H28  single    0.970  0.020  1.090
 0YB  C21  H29  single    0.970  0.020  1.090
 0YB  C17  H30  single    0.970  0.020  1.090
 0YB  C17  H31  single    0.970  0.020  1.090
 0YB  C16  H32  single    0.970  0.020  1.090
 0YB  N7   H33  single    0.860  0.020  1.020

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
 0YB  H1   C31  C32  119.24  3.000
 0YB  H1   C31  C30  119.46  3.000
 0YB  C32  C31  C30  121.29  3.000
 0YB  H2   C24  C25  118.34  3.000
 0YB  H2   C24  C23  119.35  3.000
 0YB  C25  C24  C23  122.30  3.000
 0YB  H3   C23  C22  119.91  3.000
 0YB  H3   C23  C24  119.71  3.000
 0YB  C22  C23  C24  120.37  3.000
 0YB  H4   C30  C29  119.75  3.000
 0YB  H4   C30  C31  120.58  3.000
 0YB  C29  C30  C31  119.67  3.000
 0YB  H5   C32  C33  121.57  3.000
 0YB  H5   C32  C31  120.59  3.000
 0YB  C33  C32  C31  117.84  3.000
 0YB  H6   C27  C26  119.10  3.000
 0YB  H6   C27  C22  120.09  3.000
 0YB  C26  C27  C22  120.82  3.000
 0YB  H7   C34  C33  120.65  3.000
 0YB  H7   C34  C29  120.78  3.000
 0YB  C33  C34  C29  118.57  3.000
 0YB  C36  C25  C26  124.28  3.000
 0YB  C36  C25  C24  119.28  3.000
 0YB  C26  C25  C24  116.44  3.000
 0YB  C16  C22  C27  121.22  3.000
 0YB  C27  C22  C23  118.26  3.000
 0YB  C16  C22  C23  120.52  3.000
 0YB  O28  C29  C34  123.26  3.000
 0YB  C34  C29  C30  120.24  3.000
 0YB  O28  C29  C30  116.47  3.000
 0YB  O28  C26  C25  121.54  3.000
 0YB  O28  C26  C27  116.65  3.000
 0YB  C25  C26  C27  121.77  3.000
 0YB  BR3  C33  C34  118.54  3.000
 0YB  BR3  C33  C32  119.07  3.000
 0YB  C34  C33  C32  122.39  3.000
 0YB  H8   C3   N4   114.72  3.000
 0YB  H8   C3   C2   120.46  3.000
 0YB  N4   C3   C2   124.83  3.000
 0YB  C1   C2   C8   119.10  3.000
 0YB  C1   C2   C3   123.14  3.000
 0YB  C8   C2   C3   117.75  3.000
 0YB  O9   C8   N7   120.69  3.000
 0YB  O9   C8   C2   125.14  3.000
 0YB  N7   C8   C2   114.17  3.000
 0YB  O6   C5   N4   124.08  3.000
 0YB  N4   C5   N7   114.57  3.000
 0YB  O6   C5   N7   121.35  3.000
 0YB  H10  C12  H9   106.91  3.000
 0YB  H10  C12  C13  108.88  3.000
 0YB  H9   C12  C13  108.97  3.000
 0YB  H10  C12  C11  110.17  3.000
 0YB  H9   C12  C11  109.81  3.000
 0YB  C13  C12  C11  111.95  3.000
 0YB  H12  C11  H11  107.62  3.000
 0YB  H12  C11  C10  110.40  3.000
 0YB  H11  C11  C10  110.86  3.000
 0YB  H12  C11  C12  110.87  3.000
 0YB  H11  C11  C12  109.70  3.000
 0YB  C10  C11  C12  107.42  3.000
 0YB  H14  C13  H13  107.05  3.000
 0YB  H14  C13  N14  111.57  3.000
 0YB  H13  C13  N14  109.87  3.000
 0YB  H14  C13  C12  109.50  3.000
 0YB  H13  C13  C12  107.63  3.000
 0YB  N14  C13  C12  111.06  3.000
 0YB  H16  C15  H15  107.15  3.000
 0YB  H16  C15  N14  109.48  3.000
 0YB  H15  C15  N14  111.15  3.000
 0YB  H16  C15  C10  108.11  3.000
 0YB  H15  C15  C10  110.82  3.000
 0YB  N14  C15  C10  110.03  3.000
 0YB  H17  C10  N4   104.48  3.000
 0YB  H17  C10  C15  106.10  3.000
 0YB  N4   C10  C15  112.17  3.000
 0YB  H17  C10  C11  107.21  3.000
 0YB  C15  C10  C11  111.62  3.000
 0YB  N4   C10  C11  114.50  3.000
 0YB  H20  C1   H19  107.85  3.000
 0YB  H20  C1   H18  107.84  3.000
 0YB  H19  C1   H18  107.22  3.000
 0YB  H20  C1   C2   110.91  3.000
 0YB  H19  C1   C2   111.49  3.000
 0YB  H18  C1   C2   111.35  3.000
 0YB  H23  C19  H22  107.77  3.000
 0YB  H23  C19  H21  107.61  3.000
 0YB  H22  C19  H21  107.83  3.000
 0YB  H23  C19  C18  110.97  3.000
 0YB  H22  C19  C18  111.28  3.000
 0YB  H21  C19  C18  111.22  3.000
 0YB  H26  C20  H25  107.39  3.000
 0YB  H26  C20  H24  107.57  3.000
 0YB  H25  C20  H24  107.53  3.000
 0YB  H26  C20  C18  113.06  3.000
 0YB  H25  C20  C18  109.88  3.000
 0YB  H24  C20  C18  111.18  3.000
 0YB  H29  C21  H28  107.79  3.000
 0YB  H29  C21  H27  107.06  3.000
 0YB  H28  C21  H27  107.53  3.000
 0YB  H29  C21  C18  112.44  3.000
 0YB  H28  C21  C18  111.18  3.000
 0YB  H27  C21  C18  110.61  3.000
 0YB  H31  C17  H30  106.13  3.000
 0YB  H31  C17  C18  105.25  3.000
 0YB  H30  C17  C18  109.23  3.000
 0YB  H31  C17  C16  107.50  3.000
 0YB  H30  C17  C16  109.05  3.000
 0YB  C18  C17  C16  118.90  3.000
 0YB  H32  C16  N14  109.50  3.000
 0YB  H32  C16  C17  107.72  3.000
 0YB  N14  C16  C17  112.08  3.000
 0YB  H32  C16  C22  108.02  3.000
 0YB  C17  C16  C22  111.76  3.000
 0YB  N14  C16  C22  107.67  3.000
 0YB  H33  N7   C5   114.90  3.000
 0YB  H33  N7   C8   116.76  3.000
 0YB  C5   N7   C8   128.30  3.000
 0YB  C10  N4   C5   121.08  3.000
 0YB  C10  N4   C3   118.55  3.000
 0YB  C5   N4   C3   120.36  3.000
 0YB  C16  N14  C15  109.73  3.000
 0YB  C16  N14  C13  115.35  3.000
 0YB  C15  N14  C13  109.53  3.000
 0YB  C26  O28  C29  119.20  3.000
 0YB  C17  C18  C21  110.87  3.000
 0YB  C21  C18  C20  109.87  3.000
 0YB  C17  C18  C20  113.72  3.000
 0YB  C21  C18  C19  108.43  3.000
 0YB  C20  C18  C19  107.59  3.000
 0YB  C17  C18  C19  106.11  3.000
 0YB  O38  C36  O37  127.11  3.000
 0YB  O38  C36  C25  115.59  3.000
 0YB  O37  C36  C25  117.29  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
 0YB  CONST_01  C34  C29  C30  C31     0.00   0.0  0
 0YB  CONST_02  C34  C33  C32  C31     0.00   0.0  0
 0YB  CONST_03  C27  C22  C23  C24     0.00   0.0  0
 0YB  CONST_04  C27  C26  C25  C24     0.00   0.0  0
 0YB  CONST_05  C26  C27  C22  C23     0.00   0.0  0
 0YB  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 0YB  CONST_07  C33  C32  C31  C30     0.00   0.0  0
 0YB  CONST_08  C33  C34  C29  C30     0.00   0.0  0
 0YB  CONST_09  C29  C30  C31  C32     0.00   0.0  0
 0YB  CONST_10  C29  C34  C33  C32     0.00   0.0  0
 0YB  CONST_11  C22  C23  C24  C25     0.00   0.0  0
 0YB  CONST_12  C22  C27  C26  C25     0.00   0.0  0
 0YB  CONST_13  N7   C5   N4   C3      0.00   0.0  0
 0YB  CONST_14  C5   N7   C8   C2      0.00   0.0  0
 0YB  CONST_15  N4   C5   N7   C8      0.00   0.0  0
 0YB  CONST_16  N7   C5   N4   C10   180.00   0.0  0
 0YB  CONST_17  O28  C29  C30  C31   180.00   0.0  0
 0YB  CONST_18  BR3  C33  C32  C31   180.00   0.0  0
 0YB  CONST_19  C16  C22  C23  C24   180.00   0.0  0
 0YB  CONST_20  O28  C26  C25  C24   180.00   0.0  0
 0YB  CONST_21  C36  C25  C24  C23   180.00   0.0  0
 0YB  CONST_22  C36  C25  C26  C27   180.00   0.0  0
 0YB  CONST_23  O28  C26  C27  C22   180.00   0.0  0
 0YB  CONST_24  BR3  C33  C34  C29   180.00   0.0  0
 0YB  CONST_25  C16  C22  C27  C26   180.00   0.0  0
 0YB  CONST_26  O28  C29  C34  C33   180.00   0.0  0
 0YB  CONST_27  O6   C5   N4   C3    180.00   0.0  0
 0YB  CONST_28  O6   C5   N7   C8    180.00   0.0  0
 0YB  CONST_29  O9   C8   N7   C5    180.00   0.0  0
 0YB  CONST_30  O6   C5   N4   C10     0.00   0.0  0
 0YB  CONST_31  H6   C27  C22  C23   180.00   0.0  0
 0YB  CONST_32  H5   C32  C31  C30   180.00   0.0  0
 0YB  CONST_33  H7   C34  C29  C30   180.00   0.0  0
 0YB  CONST_34  H4   C30  C31  C32   180.00   0.0  0
 0YB  CONST_35  H3   C23  C22  C27   180.00   0.0  0
 0YB  CONST_36  H2   C24  C23  C22   180.00   0.0  0
 0YB  CONST_37  H1   C31  C30  C29   180.00   0.0  0
 0YB  CONST_38  H33  N7   C8   C2    180.00   0.0  0
 0YB  Var_01    C15  N14  C13  C12   -60.34  30.0  1
 0YB  Var_02    N14  C13  C12  C11    57.50  30.0  1
 0YB  Var_03    C10  C11  C12  C13   -53.25  30.0  1
 0YB  Var_04    C10  C15  N14  C13    61.43  30.0  1
 0YB  Var_05    O37  C36  C25  C24  -156.66  30.0  2
 0YB  Var_06    H18  C1   C2   C3    119.45  30.0  3
 0YB  Var_07    C16  C17  C18  C19  -168.03  30.0  3
 0YB  Var_08    H24  C20  C18  C19   -66.58  30.0  3
 0YB  Var_09    H27  C21  C18  C19   -56.74  30.0  3
 0YB  Var_10    H21  C19  C18  C20    61.54  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
 0YB  chir_01  C10  C11  N4   C15  positiv
 0YB  chir_02  C16  N14  C17  C22  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
 0YB  plan-1  C31  0.020
 0YB  plan-1  C30  0.020
 0YB  plan-1  C32  0.020
 0YB  plan-1  C34  0.020
 0YB  plan-1  C29  0.020
 0YB  plan-1  C33  0.020
 0YB  plan-1  O28  0.020
 0YB  plan-1  BR3  0.020
 0YB  plan-1  H1   0.020
 0YB  plan-1  H4   0.020
 0YB  plan-1  H5   0.020
 0YB  plan-1  H7   0.020
 0YB  plan-2  C24  0.020
 0YB  plan-2  C23  0.020
 0YB  plan-2  C27  0.020
 0YB  plan-2  C25  0.020
 0YB  plan-2  C22  0.020
 0YB  plan-2  C26  0.020
 0YB  plan-2  C16  0.020
 0YB  plan-2  O28  0.020
 0YB  plan-2  H2   0.020
 0YB  plan-2  H3   0.020
 0YB  plan-2  H6   0.020
 0YB  plan-2  C36  0.020
 0YB  plan-3  C3   0.020
 0YB  plan-3  C2   0.020
 0YB  plan-3  C8   0.020
 0YB  plan-3  C5   0.020
 0YB  plan-3  C10  0.020
 0YB  plan-3  C1   0.020
 0YB  plan-3  N7   0.020
 0YB  plan-3  N4   0.020
 0YB  plan-3  H8   0.020
 0YB  plan-3  H33  0.020
 0YB  plan-3  O9   0.020
 0YB  plan-3  O6   0.020
 0YB  plan-4  C25  0.020
 0YB  plan-4  O37  0.020
 0YB  plan-4  O38  0.020
 0YB  plan-4  C36  0.020

