# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 09:38:02 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc(cc3)c4ccccc4)cc1
#
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
 XOU  XOU  S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine  ligand  68  39  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XOU
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
 XOU  N1   N  NT     0  -0.571  54.1591  -40.9504  -38.1480
 XOU  N2   N  NH1    0  -0.674  54.8509  -43.2058  -38.2887
 XOU  C1   C  CR16   0  -0.306  51.3164  -35.0622  -41.1862
 XOU  C2   C  CR16   0  -0.237  50.7302  -33.9431  -41.7584
 XOU  C3   C  CR16   0  -0.262  49.6057  -34.0758  -42.5623
 XOU  C4   C  CR16   0  -0.238  49.0717  -35.3373  -42.7895
 XOU  C5   C  CR16   0  -0.306  49.6565  -36.4562  -42.2156
 XOU  C6   C  CR6    0   0.087  50.7875  -36.3356  -41.4059
 XOU  C7   C  CR6    0   0.093  51.4092  -37.5276  -40.7964
 XOU  C8   C  CR16   0  -0.302  50.6249  -38.5782  -40.3172
 XOU  C9   C  CR16   0  -0.244  51.2058  -39.7037  -39.7586
 XOU  O1   O  O      0  -0.445  52.8368  -42.1096  -39.6127
 XOU  O2   O  O      0  -0.500  56.0648  -41.6863  -37.1496
 XOU  C10  C  CR6    0  -0.095  52.5878  -39.7892  -39.6325
 XOU  C11  C  CR16   0  -0.231  53.3807  -38.7473  -40.1051
 XOU  C12  C  CR16   0  -0.297  52.7970  -37.6361  -40.6881
 XOU  C13  C  C      0   0.535  53.1930  -41.0534  -39.1203
 XOU  C14  C  CH2    0  -0.421  54.1996  -39.8033  -37.2283
 XOU  C15  C  CR6    0   0.122  53.6733  -40.1756  -35.8663
 XOU  C16  C  CR16   0  -0.281  52.3236  -40.4834  -35.7011
 XOU  C17  C  CR16   0  -0.270  51.8204  -40.8264  -34.4584
 XOU  C18  C  CR6    0   0.090  52.6469  -40.8685  -33.3347
 XOU  C19  C  CH3    0  -0.728  52.0920  -41.2495  -31.9940
 XOU  C20  C  CR16   0  -0.293  53.9908  -40.5528  -33.5025
 XOU  C21  C  CR16   0  -0.278  54.4990  -40.2151  -34.7519
 XOU  C22  C  C      0   0.757  55.0946  -41.9809  -37.8291
 XOU  C23  C  CH1    0  -0.189  55.7313  -44.3223  -38.0442
 XOU  C24  C  C      0   0.423  55.3309  -45.5019  -38.9728
 XOU  C25  C  CH2    0  -0.570  55.7189  -44.7707  -36.5856
 XOU  C26  C  CH2    0  -0.623  53.1843  -43.9542  -35.5732
 XOU  C27  C  C      0   0.131  51.9500  -44.3953  -34.8488
 XOU  C28  C  C1     0  -0.284  51.9935  -44.7126  -33.4932
 XOU  C29  C  C1     0  -0.242  50.8536  -45.1455  -32.8312
 XOU  C30  C  C1     0  -0.267  49.6541  -45.2768  -33.5209
 XOU  C31  C  C1     0  -0.240  49.6031  -44.9708  -34.8740
 XOU  C32  C  C1     0  -0.294  50.7456  -44.5346  -35.5323
 XOU  O3   O  OC    -1  -0.592  56.0373  -46.5176  -38.8646
 XOU  O4   O  O      0  -0.585  54.3510  -45.3252  -39.7200
 XOU  S1   S  S2     0  -0.030  54.1330  -45.4495  -36.0197
 XOU  H1   H  HNH1   0   0.414  54.0528  -43.3909  -38.8837
 XOU  H4   H  HCR6   0   0.257  49.1492  -33.2021  -43.0089
 XOU  H5   H  HCR6   0   0.257  48.2004  -35.4531  -43.4210
 XOU  H6   H  HCR6   0   0.255  49.2393  -37.4347  -42.4191
 XOU  H7   H  HCR6   0   0.261  49.5454  -38.5145  -40.3677
 XOU  H8   H  HCR6   0   0.265  50.5765  -40.5084  -39.4003
 XOU  H9   H  HCR6   0   0.273  54.4600  -38.8073  -40.0359
 XOU  H10  H  HCR6   0   0.261  53.4339  -36.8528  -41.0789
 XOU  H11  H  HCH2   0   0.279  55.2124  -39.4130  -37.1664
 XOU  H12  H  HCH2   0   0.294  53.5816  -39.0123  -37.6420
 XOU  H13  H  HCR6   0   0.248  51.6523  -40.4519  -36.5526
 XOU  H14  H  HCR6   0   0.243  50.7682  -41.0658  -34.3567
 XOU  H15  H  HCH3   0   0.249  51.7198  -42.2754  -32.0027
 XOU  H16  H  HCH3   0   0.242  52.8465  -41.1764  -31.2120
 XOU  H17  H  HCH3   0   0.243  51.2546  -40.6090  -31.7131
 XOU  H18  H  HCR6   0   0.244  54.6553  -40.5733  -32.6465
 XOU  H19  H  HCR6   0   0.245  55.5503  -39.9771  -34.8549
 XOU  H20  H  HCH1   0   0.249  56.7631  -44.0381  -38.2844
 XOU  H21  H  HCH2   0   0.276  56.4453  -45.5726  -36.4569
 XOU  H22  H  HCH2   0   0.274  56.0124  -43.9626  -35.9150
 XOU  H23  H  HCH2   0   0.278  53.8083  -43.3159  -34.9453
 XOU  H24  H  HCH2   0   0.275  52.9175  -43.3945  -36.4669
 XOU  H25  H  H      0   0.251  52.9267  -44.6130  -32.9509
 XOU  H26  H  H      0   0.253  50.9014  -45.3806  -31.7756
 XOU  H27  H  H      0   0.253  48.7645  -45.6153  -33.0054
 XOU  H28  H  H      0   0.253  48.6730  -45.0708  -35.4187
 XOU  H29  H  H      0   0.250  50.7002  -44.2951  -36.5886
 XOU  H2   H  HCR6   0   0.255  52.1815  -34.9393  -40.5464
 XOU  H3   H  HCR6   0   0.257  51.1501  -32.9636  -41.5695

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
 XOU  C4   C3   aromatic  1.389  0.020  1.389
 XOU  C4   C5   aromatic  1.387  0.020  1.387
 XOU  C3   C2   aromatic  1.389  0.020  1.389
 XOU  C5   C6   aromatic  1.396  0.020  1.396
 XOU  C2   C1   aromatic  1.387  0.020  1.387
 XOU  C6   C1   aromatic  1.396  0.020  1.396
 XOU  C6   C7   single    1.476  0.020  1.476
 XOU  C7   C8   aromatic  1.396  0.020  1.396
 XOU  C7   C12  aromatic  1.396  0.020  1.396
 XOU  C8   C9   aromatic  1.384  0.020  1.384
 XOU  C12  C11  aromatic  1.384  0.020  1.384
 XOU  O4   C24  deloc     1.245  0.020  1.245
 XOU  C9   C10  aromatic  1.390  0.020  1.390
 XOU  C11  C10  aromatic  1.392  0.020  1.392
 XOU  C10  C13  single    1.492  0.020  1.492
 XOU  O1   C13  double    1.219  0.020  1.219
 XOU  C24  O3   deloc     1.242  0.020  1.242
 XOU  C24  C23  single    1.554  0.020  1.554
 XOU  C13  N1   single    1.375  0.020  1.375
 XOU  N2   C23  single    1.443  0.020  1.443
 XOU  N2   C22  single    1.331  0.020  1.331
 XOU  C23  C25  single    1.526  0.020  1.526
 XOU  N1   C22  single    1.428  0.020  1.428
 XOU  N1   C14  single    1.471  0.020  1.471
 XOU  C22  O2   double    1.221  0.020  1.221
 XOU  C14  C15  single    1.507  0.020  1.507
 XOU  C25  S1   single    1.815  0.020  1.815
 XOU  S1   C26  single    1.826  0.020  1.826
 XOU  C15  C16  aromatic  1.394  0.020  1.394
 XOU  C15  C21  aromatic  1.388  0.020  1.388
 XOU  C16  C17  aromatic  1.384  0.020  1.384
 XOU  C26  C27  single    1.498  0.020  1.498
 XOU  C21  C20  aromatic  1.390  0.020  1.390
 XOU  C17  C18  aromatic  1.395  0.020  1.395
 XOU  C27  C28  aromatic  1.393  0.020  1.393
 XOU  C27  C32  aromatic  1.392  0.020  1.392
 XOU  C28  C29  aromatic  1.387  0.020  1.387
 XOU  C32  C31  aromatic  1.389  0.020  1.389
 XOU  C20  C18  aromatic  1.391  0.020  1.391
 XOU  C18  C19  single    1.500  0.020  1.500
 XOU  C29  C30  aromatic  1.390  0.020  1.390
 XOU  C31  C30  aromatic  1.388  0.020  1.388
 XOU  N2   H1   single    0.860  0.020  1.020
 XOU  C1   H2   single    0.930  0.020  1.080
 XOU  C2   H3   single    0.930  0.020  1.080
 XOU  C3   H4   single    0.930  0.020  1.080
 XOU  C4   H5   single    0.930  0.020  1.080
 XOU  C5   H6   single    0.930  0.020  1.080
 XOU  C8   H7   single    0.930  0.020  1.080
 XOU  C9   H8   single    0.930  0.020  1.080
 XOU  C11  H9   single    0.930  0.020  1.080
 XOU  C12  H10  single    0.930  0.020  1.080
 XOU  C14  H11  single    0.970  0.020  1.090
 XOU  C14  H12  single    0.970  0.020  1.090
 XOU  C16  H13  single    0.930  0.020  1.080
 XOU  C17  H14  single    0.930  0.020  1.080
 XOU  C19  H15  single    0.970  0.020  1.090
 XOU  C19  H16  single    0.970  0.020  1.090
 XOU  C19  H17  single    0.970  0.020  1.090
 XOU  C20  H18  single    0.930  0.020  1.080
 XOU  C21  H19  single    0.930  0.020  1.080
 XOU  C23  H20  single    0.970  0.020  1.090
 XOU  C25  H21  single    0.970  0.020  1.090
 XOU  C25  H22  single    0.970  0.020  1.090
 XOU  C26  H23  single    0.970  0.020  1.090
 XOU  C26  H24  single    0.970  0.020  1.090
 XOU  C28  H25  single    0.930  0.020  1.080
 XOU  C29  H26  single    0.930  0.020  1.080
 XOU  C30  H27  single    0.930  0.020  1.080
 XOU  C31  H28  single    0.930  0.020  1.080
 XOU  C32  H29  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
 XOU  C22  N1   C14  113.91  3.000
 XOU  C14  N1   C13  121.33  3.000
 XOU  C22  N1   C13  124.36  3.000
 XOU  H1   N2   C23  116.05  3.000
 XOU  H1   N2   C22  121.03  3.000
 XOU  C23  N2   C22  122.82  3.000
 XOU  H2   C1   C6   119.94  3.000
 XOU  H2   C1   C2   119.33  3.000
 XOU  C6   C1   C2   120.73  3.000
 XOU  H3   C2   C3   120.11  3.000
 XOU  H3   C2   C1   119.63  3.000
 XOU  C3   C2   C1   120.26  3.000
 XOU  H4   C3   C4   120.24  3.000
 XOU  H4   C3   C2   120.22  3.000
 XOU  C4   C3   C2   119.53  3.000
 XOU  H5   C4   C5   119.64  3.000
 XOU  H5   C4   C3   120.15  3.000
 XOU  C5   C4   C3   120.21  3.000
 XOU  H6   C5   C6   119.94  3.000
 XOU  H6   C5   C4   119.26  3.000
 XOU  C6   C5   C4   120.79  3.000
 XOU  C7   C6   C5   120.72  3.000
 XOU  C7   C6   C1   120.79  3.000
 XOU  C5   C6   C1   118.48  3.000
 XOU  C12  C7   C8   118.26  3.000
 XOU  C12  C7   C6   120.89  3.000
 XOU  C8   C7   C6   120.85  3.000
 XOU  H7   C8   C9   119.02  3.000
 XOU  H7   C8   C7   120.00  3.000
 XOU  C9   C8   C7   120.98  3.000
 XOU  H8   C9   C10  120.13  3.000
 XOU  H8   C9   C8   119.61  3.000
 XOU  C10  C9   C8   120.25  3.000
 XOU  C13  C10  C11  121.31  3.000
 XOU  C13  C10  C9   119.11  3.000
 XOU  C11  C10  C9   119.30  3.000
 XOU  H9   C11  C12  119.45  3.000
 XOU  H9   C11  C10  120.29  3.000
 XOU  C12  C11  C10  120.25  3.000
 XOU  H10  C12  C11  119.01  3.000
 XOU  H10  C12  C7   120.04  3.000
 XOU  C11  C12  C7   120.95  3.000
 XOU  C10  C13  O1   118.49  3.000
 XOU  O1   C13  N1   123.79  3.000
 XOU  C10  C13  N1   117.67  3.000
 XOU  H12  C14  H11  106.88  3.000
 XOU  H12  C14  C15  109.00  3.000
 XOU  H11  C14  C15  111.26  3.000
 XOU  H12  C14  N1   108.32  3.000
 XOU  H11  C14  N1   109.95  3.000
 XOU  C15  C14  N1   111.28  3.000
 XOU  C21  C15  C16  118.34  3.000
 XOU  C21  C15  C14  121.67  3.000
 XOU  C16  C15  C14  119.98  3.000
 XOU  H13  C16  C17  119.15  3.000
 XOU  H13  C16  C15  119.98  3.000
 XOU  C17  C16  C15  120.87  3.000
 XOU  H14  C17  C18  119.52  3.000
 XOU  H14  C17  C16  119.47  3.000
 XOU  C18  C17  C16  121.01  3.000
 XOU  C20  C18  C19  121.53  3.000
 XOU  C19  C18  C17  120.55  3.000
 XOU  C20  C18  C17  117.93  3.000
 XOU  H17  C19  H16  107.91  3.000
 XOU  H17  C19  H15  106.99  3.000
 XOU  H16  C19  H15  107.76  3.000
 XOU  H17  C19  C18  111.40  3.000
 XOU  H16  C19  C18  111.62  3.000
 XOU  H15  C19  C18  110.96  3.000
 XOU  H18  C20  C21  119.36  3.000
 XOU  H18  C20  C18  119.53  3.000
 XOU  C21  C20  C18  121.11  3.000
 XOU  H19  C21  C20  119.59  3.000
 XOU  H19  C21  C15  119.68  3.000
 XOU  C20  C21  C15  120.73  3.000
 XOU  O2   C22  N2   124.06  3.000
 XOU  O2   C22  N1   118.09  3.000
 XOU  N2   C22  N1   117.85  3.000
 XOU  H20  C23  C25  107.05  3.000
 XOU  H20  C23  C24  107.95  3.000
 XOU  C25  C23  C24  110.25  3.000
 XOU  H20  C23  N2   109.66  3.000
 XOU  C25  C23  N2   112.61  3.000
 XOU  C24  C23  N2   109.20  3.000
 XOU  O4   C24  O3   128.03  3.000
 XOU  O3   C24  C23  114.98  3.000
 XOU  O4   C24  C23  116.99  3.000
 XOU  H22  C25  H21  107.06  3.000
 XOU  H22  C25  S1   108.70  3.000
 XOU  H21  C25  S1   105.69  3.000
 XOU  H22  C25  C23  111.58  3.000
 XOU  H21  C25  C23  108.88  3.000
 XOU  S1   C25  C23  114.51  3.000
 XOU  H24  C26  H23  108.18  3.000
 XOU  H24  C26  S1   110.36  3.000
 XOU  H23  C26  S1   108.82  3.000
 XOU  H24  C26  C27  110.29  3.000
 XOU  H23  C26  C27  111.42  3.000
 XOU  S1   C26  C27  107.77  3.000
 XOU  C32  C27  C28  118.83  3.000
 XOU  C32  C27  C26  120.34  3.000
 XOU  C28  C27  C26  120.81  3.000
 XOU  H25  C28  C29  119.82  3.000
 XOU  H25  C28  C27  119.53  3.000
 XOU  C29  C28  C27  120.65  3.000
 XOU  H26  C29  C30  120.09  3.000
 XOU  H26  C29  C28  119.79  3.000
 XOU  C30  C29  C28  120.12  3.000
 XOU  H27  C30  C31  120.19  3.000
 XOU  H27  C30  C29  120.17  3.000
 XOU  C31  C30  C29  119.64  3.000
 XOU  H28  C31  C32  119.82  3.000
 XOU  H28  C31  C30  120.11  3.000
 XOU  C32  C31  C30  120.07  3.000
 XOU  H29  C32  C31  119.79  3.000
 XOU  H29  C32  C27  119.52  3.000
 XOU  C31  C32  C27  120.70  3.000
 XOU  C26  S1   C25  102.94  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
 XOU  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 XOU  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 XOU  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 XOU  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 XOU  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 XOU  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 XOU  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 XOU  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 XOU  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 XOU  CONST_14  C11  C12  C7   C6    180.00   0.0  0
 XOU  CONST_15  C10  C9   C8   C7      0.00   0.0  0
 XOU  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 XOU  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 XOU  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 XOU  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 XOU  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 XOU  CONST_21  C18  C17  C16  C15     0.00   0.0  0
 XOU  CONST_22  C18  C20  C21  C15     0.00   0.0  0
 XOU  CONST_23  C20  C21  C15  C16     0.00   0.0  0
 XOU  CONST_24  C20  C18  C17  C16     0.00   0.0  0
 XOU  CONST_25  C21  C15  C16  C17     0.00   0.0  0
 XOU  CONST_26  C21  C20  C18  C17     0.00   0.0  0
 XOU  CONST_27  C30  C29  C28  C27     0.00   0.0  0
 XOU  CONST_28  C30  C31  C32  C27     0.00   0.0  0
 XOU  CONST_29  C31  C32  C27  C28     0.00   0.0  0
 XOU  CONST_30  C31  C30  C29  C28     0.00   0.0  0
 XOU  CONST_31  C32  C27  C28  C29     0.00   0.0  0
 XOU  CONST_32  C32  C31  C30  C29     0.00   0.0  0
 XOU  CONST_33  C13  C10  C9   C8    180.00   0.0  0
 XOU  CONST_34  C13  C10  C11  C12   180.00   0.0  0
 XOU  CONST_35  C17  C16  C15  C14   180.00   0.0  0
 XOU  CONST_36  C20  C21  C15  C14   180.00   0.0  0
 XOU  CONST_37  C19  C18  C17  C16   180.00   0.0  0
 XOU  CONST_38  C21  C20  C18  C19   180.00   0.0  0
 XOU  CONST_39  C29  C28  C27  C26   180.00   0.0  0
 XOU  CONST_40  C31  C32  C27  C26   180.00   0.0  0
 XOU  CONST_41  H4   C3   C2   C1    180.00   0.0  0
 XOU  CONST_42  H6   C5   C6   C1    180.00   0.0  0
 XOU  CONST_43  H5   C4   C3   C2    180.00   0.0  0
 XOU  CONST_44  H2   C1   C2   C3    180.00   0.0  0
 XOU  CONST_45  H3   C2   C3   C4    180.00   0.0  0
 XOU  CONST_46  H7   C8   C7   C6      0.00   0.0  0
 XOU  CONST_47  H10  C12  C7   C6      0.00   0.0  0
 XOU  CONST_48  H8   C9   C8   C7    180.00   0.0  0
 XOU  CONST_49  H9   C11  C12  C7    180.00   0.0  0
 XOU  CONST_50  H14  C17  C16  C15   180.00   0.0  0
 XOU  CONST_51  H18  C20  C21  C15   180.00   0.0  0
 XOU  CONST_52  H19  C21  C15  C16   180.00   0.0  0
 XOU  CONST_53  H13  C16  C17  C18   180.00   0.0  0
 XOU  CONST_54  H26  C29  C28  C27   180.00   0.0  0
 XOU  CONST_55  H28  C31  C32  C27   180.00   0.0  0
 XOU  CONST_56  H29  C32  C27  C28   180.00   0.0  0
 XOU  CONST_57  H27  C30  C29  C28   180.00   0.0  0
 XOU  CONST_58  H25  C28  C29  C30   180.00   0.0  0
 XOU  CONST_63  C23  N2   C22  O2      0.00   0.0  0
 XOU  CONST_64  C13  N1   C22  O2    180.00   0.0  0
 XOU  CONST_66  C23  N2   C22  N1    180.00   0.0  0
 XOU  CONST_67  C13  N1   C22  N2      0.00   0.0  0
 XOU  CONST_69  H1   N2   C22  O2    180.00   0.0  0
 XOU  Var_01    C9   C10  C13  N1   -133.47  30.0  2
 XOU  Var_02    C16  C15  C14  N1    -67.72  30.0  2
 XOU  Var_03    S1   C26  C27  C28    81.49  30.0  2
 XOU  Var_04    H15  C19  C18  C17    63.26  30.0  2
 XOU  Var_05    C15  C14  N1   C13   103.56  30.0  3
 XOU  Var_06    C27  C26  S1   C25  -169.48  30.0  3
 XOU  Var_07    H21  C25  S1   C26   156.34  30.0  2

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
 XOU  chir_01  C23  C24  N2  C25  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
 XOU  plan-1  C1   0.020
 XOU  plan-1  C2   0.020
 XOU  plan-1  C3   0.020
 XOU  plan-1  C4   0.020
 XOU  plan-1  C5   0.020
 XOU  plan-1  C6   0.020
 XOU  plan-1  C7   0.020
 XOU  plan-1  H4   0.020
 XOU  plan-1  H5   0.020
 XOU  plan-1  H6   0.020
 XOU  plan-1  H2   0.020
 XOU  plan-1  H3   0.020
 XOU  plan-2  C23  0.020
 XOU  plan-2  C24  0.020
 XOU  plan-2  O3   0.020
 XOU  plan-2  O4   0.020
 XOU  plan-3  C6   0.020
 XOU  plan-3  C7   0.020
 XOU  plan-3  C8   0.020
 XOU  plan-3  C9   0.020
 XOU  plan-3  C10  0.020
 XOU  plan-3  C11  0.020
 XOU  plan-3  C12  0.020
 XOU  plan-3  C13  0.020
 XOU  plan-3  H7   0.020
 XOU  plan-3  H8   0.020
 XOU  plan-3  H9   0.020
 XOU  plan-3  H10  0.020
 XOU  plan-4  C14  0.020
 XOU  plan-4  C15  0.020
 XOU  plan-4  C16  0.020
 XOU  plan-4  C17  0.020
 XOU  plan-4  C18  0.020
 XOU  plan-4  C19  0.020
 XOU  plan-4  C20  0.020
 XOU  plan-4  C21  0.020
 XOU  plan-4  H13  0.020
 XOU  plan-4  H14  0.020
 XOU  plan-4  H18  0.020
 XOU  plan-4  H19  0.020
 XOU  plan-5  C26  0.020
 XOU  plan-5  C27  0.020
 XOU  plan-5  C28  0.020
 XOU  plan-5  C29  0.020
 XOU  plan-5  C30  0.020
 XOU  plan-5  C31  0.020
 XOU  plan-5  C32  0.020
 XOU  plan-5  H25  0.020
 XOU  plan-5  H26  0.020
 XOU  plan-5  H27  0.020
 XOU  plan-5  H28  0.020
 XOU  plan-5  H29  0.020
 XOU  plan-6  N1   0.020
 XOU  plan-6  N2   0.020
 XOU  plan-6  O1   0.020
 XOU  plan-6  O2   0.020
 XOU  plan-6  C10  0.020
 XOU  plan-6  C13  0.020
 XOU  plan-6  C14  0.020
 XOU  plan-6  C22  0.020
 XOU  plan-6  C23  0.020
 XOU  plan-6  H1   0.020

