# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 08:55:35 2021
#   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  72  38  .  2021-08-03  2022-11-17
;
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  -0.243  33.2519   5.2768  -13.2092
 0YB  C24  C   CR16  0  -0.258  38.5281   3.0852  -11.9043
 0YB  C23  C   CR16  0  -0.299  38.3774   1.9615  -12.6953
 0YB  C30  C   CR16  0  -0.328  34.3069   4.6033  -12.6118
 0YB  C32  C   CR16  0  -0.251  32.0485   5.4731  -12.5490
 0YB  C27  C   CR16  0  -0.355  36.0664   1.8488  -12.1094
 0YB  C34  C   CR16  0  -0.307  32.9516   4.2907  -10.6356
 0YB  C25  C   CR6   0  -0.155  37.4392   3.6398  -11.2291
 0YB  C22  C   CR6   0   0.175  37.1430   1.3279  -12.8167
 0YB  C29  C   CR6   0   0.396  34.1483   4.1099  -11.3222
 0YB  C26  C   CR6   0   0.329  36.2086   2.9921  -11.3426
 0YB  C33  C   CR6   0  -0.100  31.9222   4.9730  -11.2610
 0YB  C3   C   CR16  0   0.067  32.6909   2.9245  -16.2659
 0YB  C2   C   CR6   0  -0.175  31.4181   3.3556  -16.1904
 0YB  C8   C   CR6   0   0.554  30.3657   2.3622  -16.1849
 0YB  C5   C   CR6   0   0.729  32.1115   0.6130  -16.3221
 0YB  C12  C   CH2   0  -0.440  36.7637   1.5989  -17.2494
 0YB  C11  C   CH2   0  -0.463  35.3304   2.1167  -17.2772
 0YB  C13  C   CH2   0  -0.283  37.2731   1.4706  -15.8221
 0YB  C15  C   CH2   0  -0.275  35.0486   1.1239  -14.9890
 0YB  C10  C   CH1   0  -0.096  34.4746   1.2128  -16.4019
 0YB  C1   C   CH3   0  -0.719  31.0443   4.7992  -16.1188
 0YB  C19  C   CH3   0  -0.637  36.0043  -3.1164  -11.9105
 0YB  C20  C   CH3   0  -0.649  38.2026  -2.5525  -12.9252
 0YB  C21  C   CH3   0  -0.641  37.3658  -1.2686  -10.9543
 0YB  C17  C   CH2   0  -0.424  36.2003  -1.0269  -13.2079
 0YB  C16  C   CH1   0  -0.192  36.9749   0.1657  -13.7745
 0YB  N7   N   NR16  0  -0.734  30.8169   1.0575  -16.2545
 0YB  N4   N   NR6   0  -0.547  33.0606   1.6099  -16.3554
 0YB  N14  N   NT    0  -0.410  36.3991   0.6067  -15.0482
 0YB  O6   O   O     0  -0.485  32.3805  -0.5716  -16.3513
 0YB  O37  O   O     0  -0.425  36.6695   5.6485  -10.1971
 0YB  O38  O   OH1   0  -0.593  38.8348   5.1291  -10.0970
 0YB  O28  O   O2    0  -0.501  35.1191   3.4406  -10.6496
 0YB  BR3  BR  BR    0  -0.040  30.2984   5.2211  -10.3300
 0YB  H1   H   HCR6  0   0.274  33.3781   5.6663  -14.2106
 0YB  H2   H   HCR6  0   0.274  39.5017   3.5496  -11.8347
 0YB  H3   H   HCR6  0   0.265  39.2364   1.5649  -13.2221
 0YB  H4   H   HCR6  0   0.281  35.2360   4.4820  -13.1526
 0YB  H5   H   HCR6  0   0.277  31.2397   6.0039  -13.0310
 0YB  H6   H   HCR6  0   0.281  35.0935   1.3747  -12.1429
 0YB  H7   H   HCR6  0   0.292  32.8442   3.8984   -9.6327
 0YB  H8   H   HCR6  0   0.304  33.5022   3.6379  -16.2692
 0YB  H9   H   HCH2  0   0.229  36.8161   0.6246  -17.7421
 0YB  H10  H   HCH2  0   0.246  37.4125   2.2767  -17.8063
 0YB  H11  H   HCH2  0   0.230  35.3308   3.1461  -16.9068
 0YB  H12  H   HCH2  0   0.261  34.9426   2.1393  -18.2976
 0YB  H13  H   HCH2  0   0.242  38.2739   1.0331  -15.8318
 0YB  H14  H   HCH2  0   0.199  37.3710   2.4756  -15.3781
 0YB  H15  H   HCH2  0   0.201  34.9923   2.1221  -14.5173
 0YB  H16  H   HCH2  0   0.259  34.4230   0.4563  -14.3938
 0YB  H17  H   HCH1  0   0.276  34.4934   0.2134  -16.8344
 0YB  H18  H   HCH3  0   0.246  31.9256   5.4354  -16.1820
 0YB  H19  H   HCH3  0   0.253  30.3755   5.0765  -16.9347
 0YB  H20  H   HCH3  0   0.245  30.5275   5.0333  -15.1867
 0YB  H21  H   HCH3  0   0.224  36.4828  -3.8366  -11.2436
 0YB  H22  H   HCH3  0   0.222  35.1040  -2.7520  -11.4100
 0YB  H23  H   HCH3  0   0.222  35.6896  -3.6518  -12.8096
 0YB  H24  H   HCH3  0   0.229  38.6421  -3.3318  -12.2998
 0YB  H25  H   HCH3  0   0.224  37.9600  -2.9988  -13.8923
 0YB  H26  H   HCH3  0   0.223  38.9785  -1.8022  -13.0884
 0YB  H27  H   HCH3  0   0.225  37.8114  -1.9875  -10.2625
 0YB  H28  H   HCH3  0   0.229  38.1027  -0.4827  -11.1236
 0YB  H29  H   HCH3  0   0.222  36.5064  -0.8138  -10.4571
 0YB  H30  H   HCH2  0   0.232  35.2862  -0.6982  -12.7042
 0YB  H31  H   HCH2  0   0.236  35.8745  -1.6183  -14.0694
 0YB  H32  H   HCH1  0   0.258  37.9783  -0.1855  -14.0320
 0YB  H33  H   HNR6  0   0.424  30.1120   0.3306  -16.2406
 0YB  H35  H   HOH1  0   0.488  38.8924   5.9795   -9.6361
 0YB  C36  C   C     0   0.526  37.5778   4.8998  -10.4581
 0YB  C18  C   CT    0  -0.086  36.9584  -1.9677  -12.2519
 0YB  O9   O   O     0  -0.458  29.1732   2.6038  -16.1231

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    1.524  0.020  1.524
 0YB  C11  C10  single    1.522  0.020  1.522
 0YB  C12  C13  single    1.521  0.020  1.521
 0YB  N7   C5   single    1.370  0.020  1.370
 0YB  N7   C8   single    1.382  0.020  1.382
 0YB  O6   C5   double    1.215  0.020  1.215
 0YB  C5   N4   single    1.377  0.020  1.377
 0YB  C10  N4   single    1.470  0.020  1.470
 0YB  C10  C15  single    1.528  0.020  1.528
 0YB  N4   C3   single    1.369  0.020  1.369
 0YB  O9   C8   double    1.218  0.020  1.218
 0YB  C8   C2   single    1.447  0.020  1.447
 0YB  C3   C2   double    1.346  0.020  1.346
 0YB  C2   C1   single    1.493  0.020  1.493
 0YB  C13  N14  single    1.452  0.020  1.452
 0YB  N14  C15  single    1.447  0.020  1.447
 0YB  N14  C16  single    1.466  0.020  1.466
 0YB  C16  C17  single    1.531  0.020  1.531
 0YB  C16  C22  single    1.515  0.020  1.515
 0YB  C17  C18  single    1.541  0.020  1.541
 0YB  C23  C22  aromatic  1.393  0.020  1.393
 0YB  C23  C24  aromatic  1.382  0.020  1.382
 0YB  C22  C27  aromatic  1.389  0.020  1.389
 0YB  C20  C18  single    1.531  0.020  1.531
 0YB  C31  C30  aromatic  1.387  0.020  1.387
 0YB  C31  C32  aromatic  1.387  0.020  1.387
 0YB  C24  C25  aromatic  1.396  0.020  1.396
 0YB  C27  C26  aromatic  1.384  0.020  1.384
 0YB  C30  C29  aromatic  1.390  0.020  1.390
 0YB  C18  C19  single    1.532  0.020  1.532
 0YB  C18  C21  single    1.529  0.020  1.529
 0YB  C32  C33  aromatic  1.388  0.020  1.388
 0YB  C25  C26  aromatic  1.395  0.020  1.395
 0YB  C25  C36  single    1.484  0.020  1.484
 0YB  C26  O28  single    1.367  0.020  1.367
 0YB  C29  O28  single    1.358  0.020  1.358
 0YB  C29  C34  aromatic  1.391  0.020  1.391
 0YB  C36  O37  double    1.206  0.020  1.206
 0YB  C36  O38  single    1.328  0.020  1.328
 0YB  C33  C34  aromatic  1.384  0.020  1.384
 0YB  C33  BR3  single    1.888  0.020  1.888
 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
 0YB  O38  H35  single    0.850  0.020  0.980

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  119.41  3.000
 0YB  H1   C31  C30  119.00  3.000
 0YB  C32  C31  C30  121.59  3.000
 0YB  H2   C24  C25  120.04  3.000
 0YB  H2   C24  C23  118.96  3.000
 0YB  C25  C24  C23  120.97  3.000
 0YB  H3   C23  C22  119.60  3.000
 0YB  H3   C23  C24  119.32  3.000
 0YB  C22  C23  C24  121.08  3.000
 0YB  H4   C30  C29  121.47  3.000
 0YB  H4   C30  C31  119.50  3.000
 0YB  C29  C30  C31  119.03  3.000
 0YB  H5   C32  C33  121.53  3.000
 0YB  H5   C32  C31  120.44  3.000
 0YB  C33  C32  C31  118.03  3.000
 0YB  H6   C27  C26  118.11  3.000
 0YB  H6   C27  C22  121.09  3.000
 0YB  C26  C27  C22  120.81  3.000
 0YB  H7   C34  C33  121.57  3.000
 0YB  H7   C34  C29  119.71  3.000
 0YB  C33  C34  C29  118.73  3.000
 0YB  C36  C25  C26  121.26  3.000
 0YB  C36  C25  C24  121.05  3.000
 0YB  C26  C25  C24  117.65  3.000
 0YB  C16  C22  C27  121.55  3.000
 0YB  C27  C22  C23  118.15  3.000
 0YB  C16  C22  C23  120.15  3.000
 0YB  O28  C29  C34  115.76  3.000
 0YB  C34  C29  C30  120.66  3.000
 0YB  O28  C29  C30  123.59  3.000
 0YB  O28  C26  C25  120.62  3.000
 0YB  O28  C26  C27  118.04  3.000
 0YB  C25  C26  C27  121.28  3.000
 0YB  BR3  C33  C34  118.78  3.000
 0YB  BR3  C33  C32  119.25  3.000
 0YB  C34  C33  C32  121.96  3.000
 0YB  H8   C3   N4   115.55  3.000
 0YB  H8   C3   C2   119.92  3.000
 0YB  N4   C3   C2   124.52  3.000
 0YB  C1   C2   C8   118.78  3.000
 0YB  C1   C2   C3   123.31  3.000
 0YB  C8   C2   C3   117.91  3.000
 0YB  O9   C8   N7   120.61  3.000
 0YB  O9   C8   C2   125.16  3.000
 0YB  N7   C8   C2   114.23  3.000
 0YB  O6   C5   N4   123.55  3.000
 0YB  N4   C5   N7   114.68  3.000
 0YB  O6   C5   N7   121.77  3.000
 0YB  H10  C12  H9   107.17  3.000
 0YB  H10  C12  C13  109.40  3.000
 0YB  H9   C12  C13  109.37  3.000
 0YB  H10  C12  C11  109.81  3.000
 0YB  H9   C12  C11  109.86  3.000
 0YB  C13  C12  C11  111.15  3.000
 0YB  H12  C11  H11  107.28  3.000
 0YB  H12  C11  C10  110.50  3.000
 0YB  H11  C11  C10  111.38  3.000
 0YB  H12  C11  C12  110.98  3.000
 0YB  H11  C11  C12  108.25  3.000
 0YB  C10  C11  C12  108.45  3.000
 0YB  H14  C13  H13  106.69  3.000
 0YB  H14  C13  N14  112.39  3.000
 0YB  H13  C13  N14  108.54  3.000
 0YB  H14  C13  C12  109.31  3.000
 0YB  H13  C13  C12  109.42  3.000
 0YB  N14  C13  C12  110.40  3.000
 0YB  H16  C15  H15  106.89  3.000
 0YB  H16  C15  N14  109.79  3.000
 0YB  H15  C15  N14  112.81  3.000
 0YB  H16  C15  C10  108.94  3.000
 0YB  H15  C15  C10  108.84  3.000
 0YB  N14  C15  C10  109.48  3.000
 0YB  H17  C10  N4   106.09  3.000
 0YB  H17  C10  C15  107.90  3.000
 0YB  N4   C10  C15  110.36  3.000
 0YB  H17  C10  C11  107.88  3.000
 0YB  C15  C10  C11  110.81  3.000
 0YB  N4   C10  C11  113.51  3.000
 0YB  H20  C1   H19  107.10  3.000
 0YB  H20  C1   H18  107.91  3.000
 0YB  H19  C1   H18  107.72  3.000
 0YB  H20  C1   C2   111.53  3.000
 0YB  H19  C1   C2   111.31  3.000
 0YB  H18  C1   C2   111.07  3.000
 0YB  H23  C19  H22  107.64  3.000
 0YB  H23  C19  H21  107.78  3.000
 0YB  H22  C19  H21  107.53  3.000
 0YB  H23  C19  C18  111.31  3.000
 0YB  H22  C19  C18  111.43  3.000
 0YB  H21  C19  C18  110.96  3.000
 0YB  H26  C20  H25  107.84  3.000
 0YB  H26  C20  H24  106.86  3.000
 0YB  H25  C20  H24  107.76  3.000
 0YB  H26  C20  C18  112.39  3.000
 0YB  H25  C20  C18  111.40  3.000
 0YB  H24  C20  C18  110.36  3.000
 0YB  H29  C21  H28  107.59  3.000
 0YB  H29  C21  H27  107.85  3.000
 0YB  H28  C21  H27  107.27  3.000
 0YB  H29  C21  C18  111.54  3.000
 0YB  H28  C21  C18  112.20  3.000
 0YB  H27  C21  C18  110.19  3.000
 0YB  H31  C17  H30  106.02  3.000
 0YB  H31  C17  C18  107.75  3.000
 0YB  H30  C17  C18  107.99  3.000
 0YB  H31  C17  C16  106.27  3.000
 0YB  H30  C17  C16  111.04  3.000
 0YB  C18  C17  C16  117.16  3.000
 0YB  H32  C16  N14  104.61  3.000
 0YB  H32  C16  C17  107.53  3.000
 0YB  N14  C16  C17  110.93  3.000
 0YB  H32  C16  C22  107.06  3.000
 0YB  C17  C16  C22  114.82  3.000
 0YB  N14  C16  C22  111.23  3.000
 0YB  H33  N7   C5   115.18  3.000
 0YB  H33  N7   C8   116.72  3.000
 0YB  C5   N7   C8   128.10  3.000
 0YB  C10  N4   C5   117.93  3.000
 0YB  C10  N4   C3   121.44  3.000
 0YB  C5   N4   C3   120.52  3.000
 0YB  C16  N14  C15  116.01  3.000
 0YB  C16  N14  C13  113.93  3.000
 0YB  C15  N14  C13  111.76  3.000
 0YB  H35  O38  C36  109.71  3.000
 0YB  C26  O28  C29  118.72  3.000
 0YB  O38  C36  O37  123.17  3.000
 0YB  O38  C36  C25  112.11  3.000
 0YB  O37  C36  C25  124.71  3.000
 0YB  C17  C18  C21  112.23  3.000
 0YB  C21  C18  C20  109.35  3.000
 0YB  C17  C18  C20  111.12  3.000
 0YB  C21  C18  C19  108.64  3.000
 0YB  C20  C18  C19  108.53  3.000
 0YB  C17  C18  C19  106.84  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  CONST_39  H35  O38  C36  C25   180.00   0.0  0
 0YB  Var_01    C15  N14  C13  C12   -60.13  30.0  1
 0YB  Var_02    N14  C13  C12  C11    56.70  30.0  1
 0YB  Var_03    C10  C11  C12  C13   -54.34  30.0  1
 0YB  Var_04    C10  C15  N14  C13    60.96  30.0  1
 0YB  Var_05    O37  C36  C25  C24   156.37  30.0  2
 0YB  Var_06    H18  C1   C2   C3      2.59  30.0  3
 0YB  Var_07    C16  C17  C18  C19  -176.14  30.0  3
 0YB  Var_08    H24  C20  C18  C19   -53.97  30.0  3
 0YB  Var_09    H27  C21  C18  C19    56.51  30.0  3
 0YB  Var_10    H21  C19  C18  C20    59.21  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  O6   0.020
 0YB  plan-3  H8   0.020
 0YB  plan-3  H33  0.020
 0YB  plan-3  O9   0.020
 0YB  plan-4  C25  0.020
 0YB  plan-4  O37  0.020
 0YB  plan-4  O38  0.020
 0YB  plan-4  H35  0.020
 0YB  plan-4  C36  0.020

