# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 00:29:45 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: 1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)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
 XB7  XB7  1-[(4-fluorophenyl)methyl]-N-{1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}-1H-benzimidazol-2-amine  ligand  65  34  .  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_XB7
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
 XB7  C1   C  CH3   0  -0.433   -4.1943  -14.8768  -34.4295
 XB7  C10  C  CH1   0  -0.085  -11.4375  -12.8240  -25.8403
 XB7  C11  C  CH2   0  -0.437  -11.6998  -12.3491  -27.2665
 XB7  C12  C  CH2   0  -0.283  -10.8239  -13.1042  -28.2527
 XB7  C13  C  CR5   0   0.716  -13.5164  -12.2438  -24.7161
 XB7  C14  C  CR56  0   0.150  -15.4833  -13.0594  -24.7531
 XB7  C15  C  CR16  0  -0.345  -16.6238  -13.8308  -24.9482
 XB7  C16  C  CR16  0  -0.272  -17.8263  -13.3723  -24.4255
 XB7  C17  C  CR16  0  -0.284  -17.8992  -12.1691  -23.7206
 XB7  C18  C  CR16  0  -0.317  -16.7686  -11.3855  -23.5136
 XB7  C19  C  CR56  0   0.343  -15.5757  -11.8527  -24.0375
 XB7  C2   C  CR6   0   0.363   -4.9106  -14.8042  -32.1697
 XB7  C21  C  CR6   0   0.041  -13.3499   -9.1115  -24.4581
 XB7  C22  C  CR16  0  -0.251  -14.0383   -8.9063  -25.6508
 XB7  C23  C  CR16  0  -0.397  -13.5878   -7.9843  -26.5834
 XB7  C24  C  CR6   0   0.520  -12.4389   -7.2660  -26.3060
 XB7  C25  C  CR16  0  -0.397  -11.7334   -7.4409  -25.1331
 XB7  C26  C  CR16  0  -0.277  -12.1987   -8.3709  -24.2132
 XB7  C27  C  CR16  0  -0.292   -5.6169  -14.8298  -29.8658
 XB7  C28  C  CR16  0  -0.326   -4.9188  -15.4076  -30.9110
 XB7  C3   C  CR16  0  -0.366   -5.6103  -13.6146  -32.3544
 XB7  C4   C  CR16  0  -0.290   -6.3045  -13.0512  -31.2891
 XB7  C5   C  CR6   0   0.104   -6.3253  -13.6396  -30.0312
 XB7  C6   C  CH2   0  -0.526   -7.1278  -13.0482  -28.9068
 XB7  C7   C  CH2   0  -0.249   -8.5720  -13.5500  -28.9443
 XB7  C8   C  CH2   0  -0.290   -9.1392  -13.4650  -26.6006
 XB7  C9   C  CH2   0  -0.443   -9.9490  -12.7352  -25.5393
 XB7  F1   F  F     0  -0.313  -11.9923   -6.3767  -27.2067
 XB7  N1   N  NT    0  -0.420   -9.4166  -12.9498  -27.9298
 XB7  N3   N  N     0  -0.532  -14.1903  -13.2735  -25.1663
 XB7  N4   N  NR5   0  -0.589  -14.2893  -11.3487  -24.0236
 XB7  O1   O  O2    0  -0.469   -4.2078  -15.4346  -33.1326
 XB7  H1   H  HCH3  0   0.256   -3.5928  -15.5401  -35.0466
 XB7  H2   H  HCH3  0   0.225   -5.1982  -14.8129  -34.8581
 XB7  H3   H  HCH3  0   0.225   -3.7433  -13.8808  -34.4442
 XB7  H4   H  HCH1  0   0.241  -11.7480  -13.8691  -25.7544
 XB7  H5   H  HCH2  0   0.219  -11.4858  -11.2776  -27.3345
 XB7  H6   H  HCH2  0   0.239  -12.7506  -12.4912  -27.5274
 XB7  H7   H  HCH2  0   0.238  -10.9972  -12.7208  -29.2607
 XB7  H8   H  HCH2  0   0.188  -11.1242  -14.1678  -28.2636
 XB7  H9   H  HCR6  0   0.243  -16.5724  -14.7642  -25.4946
 XB7  H10  H  HCR6  0   0.243  -18.7254  -13.9584  -24.5667
 XB7  H11  H  HCR6  0   0.246  -18.8511  -11.8377  -23.3268
 XB7  H12  H  HCR6  0   0.262  -16.8333  -10.4535  -22.9663
 XB7  H13  H  HCH2  0   0.288  -13.0479  -10.3132  -22.7062
 XB7  H14  H  HCH2  0   0.299  -14.6712   -9.6926  -22.8691
 XB7  H15  H  HCR6  0   0.269  -14.9366   -9.4716  -25.8680
 XB7  H16  H  HCR6  0   0.281  -14.1225   -7.8287  -27.5113
 XB7  H17  H  HCR6  0   0.281  -10.8336   -6.8716  -24.9405
 XB7  H18  H  HCR6  0   0.271  -11.6454   -8.5238  -23.2944
 XB7  H19  H  HCR6  0   0.244   -5.6088  -15.3170  -28.8973
 XB7  H20  H  HCR6  0   0.255   -4.3727  -16.3308  -30.7597
 XB7  H21  H  HCR6  0   0.273   -5.6264  -13.1100  -33.3111
 XB7  H22  H  HCR6  0   0.246   -6.8418  -12.1239  -31.4537
 XB7  H23  H  HCH2  0   0.244   -6.6568  -13.3005  -27.9542
 XB7  H24  H  HCH2  0   0.237   -7.1361  -11.9579  -28.9785
 XB7  H25  H  HCH2  0   0.233   -8.9895  -13.2944  -29.9222
 XB7  H26  H  HCH2  0   0.194   -8.5791  -14.6522  -28.8852
 XB7  H27  H  HCH2  0   0.190   -9.3528  -14.5479  -26.5408
 XB7  H28  H  HCH2  0   0.243   -8.0787  -13.3454  -26.3748
 XB7  H29  H  HCH2  0   0.243   -9.7338  -13.1633  -24.5580
 XB7  H30  H  HCH2  0   0.224   -9.6419  -11.6842  -25.5117
 XB7  H32  H  HNH1  0   0.397  -11.8357  -11.1283  -24.7021
 XB7  N2   N  NH1   0  -0.698  -12.1830  -12.0649  -24.8510
 XB7  C20  C  CH2   0  -0.393  -13.8375  -10.1102  -23.4343

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
 XB7  C1   O1   single    1.412  0.020  1.412
 XB7  O1   C2   single    1.349  0.020  1.349
 XB7  C3   C2   aromatic  1.392  0.020  1.392
 XB7  C3   C4   aromatic  1.391  0.020  1.391
 XB7  C2   C28  aromatic  1.396  0.020  1.396
 XB7  C4   C5   aromatic  1.389  0.020  1.389
 XB7  C28  C27  aromatic  1.383  0.020  1.383
 XB7  C5   C27  aromatic  1.395  0.020  1.395
 XB7  C5   C6   single    1.503  0.020  1.503
 XB7  C7   C6   single    1.529  0.020  1.529
 XB7  C7   N1   single    1.450  0.020  1.450
 XB7  C12  N1   single    1.452  0.020  1.452
 XB7  C12  C11  single    1.520  0.020  1.520
 XB7  N1   C8   single    1.452  0.020  1.452
 XB7  C11  C10  single    1.526  0.020  1.526
 XB7  C8   C9   single    1.521  0.020  1.521
 XB7  F1   C24  single    1.342  0.020  1.342
 XB7  C10  C9   single    1.521  0.020  1.521
 XB7  C10  N2   single    1.453  0.020  1.453
 XB7  C24  C23  aromatic  1.383  0.020  1.383
 XB7  C24  C25  aromatic  1.380  0.020  1.380
 XB7  C23  C22  aromatic  1.387  0.020  1.387
 XB7  N3   C13  aromatic  1.310  0.020  1.310
 XB7  N3   C14  aromatic  1.374  0.020  1.374
 XB7  C25  C26  aromatic  1.388  0.020  1.388
 XB7  N2   C13  single    1.352  0.020  1.352
 XB7  C13  N4   aromatic  1.370  0.020  1.370
 XB7  C15  C14  aromatic  1.391  0.020  1.391
 XB7  C15  C16  aromatic  1.389  0.020  1.389
 XB7  C22  C21  aromatic  1.392  0.020  1.392
 XB7  C14  C19  aromatic  1.406  0.020  1.406
 XB7  C26  C21  aromatic  1.391  0.020  1.391
 XB7  C21  C20  single    1.511  0.020  1.511
 XB7  C16  C17  aromatic  1.396  0.020  1.396
 XB7  N4   C19  aromatic  1.382  0.020  1.382
 XB7  N4   C20  single    1.444  0.020  1.444
 XB7  C19  C18  aromatic  1.384  0.020  1.384
 XB7  C17  C18  aromatic  1.391  0.020  1.391
 XB7  C1   H1   single    0.970  0.020  1.090
 XB7  C1   H2   single    0.970  0.020  1.090
 XB7  C1   H3   single    0.970  0.020  1.090
 XB7  C10  H4   single    0.970  0.020  1.090
 XB7  C11  H5   single    0.970  0.020  1.090
 XB7  C11  H6   single    0.970  0.020  1.090
 XB7  C12  H7   single    0.970  0.020  1.090
 XB7  C12  H8   single    0.970  0.020  1.090
 XB7  C15  H9   single    0.930  0.020  1.080
 XB7  C16  H10  single    0.930  0.020  1.080
 XB7  C17  H11  single    0.930  0.020  1.080
 XB7  C18  H12  single    0.930  0.020  1.080
 XB7  C20  H13  single    0.970  0.020  1.090
 XB7  C20  H14  single    0.970  0.020  1.090
 XB7  C22  H15  single    0.930  0.020  1.080
 XB7  C23  H16  single    0.930  0.020  1.080
 XB7  C25  H17  single    0.930  0.020  1.080
 XB7  C26  H18  single    0.930  0.020  1.080
 XB7  C27  H19  single    0.930  0.020  1.080
 XB7  C28  H20  single    0.930  0.020  1.080
 XB7  C3   H21  single    0.930  0.020  1.080
 XB7  C4   H22  single    0.930  0.020  1.080
 XB7  C6   H23  single    0.970  0.020  1.090
 XB7  C6   H24  single    0.970  0.020  1.090
 XB7  C7   H25  single    0.970  0.020  1.090
 XB7  C7   H26  single    0.970  0.020  1.090
 XB7  C8   H27  single    0.970  0.020  1.090
 XB7  C8   H28  single    0.970  0.020  1.090
 XB7  C9   H29  single    0.970  0.020  1.090
 XB7  C9   H30  single    0.970  0.020  1.090
 XB7  N2   H32  single    0.890  0.020  1.040

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
 XB7  H3   C1   H2   108.67  3.000
 XB7  H3   C1   H1   108.66  3.000
 XB7  H2   C1   H1   108.73  3.000
 XB7  H3   C1   O1   112.09  3.000
 XB7  H2   C1   O1   111.99  3.000
 XB7  H1   C1   O1   106.59  3.000
 XB7  H4   C10  N2   107.47  3.000
 XB7  H4   C10  C9   108.54  3.000
 XB7  N2   C10  C9   109.69  3.000
 XB7  H4   C10  C11  108.79  3.000
 XB7  N2   C10  C11  112.68  3.000
 XB7  C9   C10  C11  109.57  3.000
 XB7  H6   C11  H5   107.50  3.000
 XB7  H6   C11  C12  109.56  3.000
 XB7  H5   C11  C12  109.47  3.000
 XB7  H6   C11  C10  110.38  3.000
 XB7  H5   C11  C10  109.21  3.000
 XB7  C12  C11  C10  110.66  3.000
 XB7  H8   C12  H7   106.59  3.000
 XB7  H8   C12  N1   111.58  3.000
 XB7  H7   C12  N1   108.76  3.000
 XB7  H8   C12  C11  109.14  3.000
 XB7  H7   C12  C11  109.45  3.000
 XB7  N1   C12  C11  111.19  3.000
 XB7  N4   C13  N3   113.38  3.000
 XB7  N4   C13  N2   121.34  3.000
 XB7  N3   C13  N2   125.23  3.000
 XB7  N3   C14  C19  110.40  3.000
 XB7  C19  C14  C15  119.58  3.000
 XB7  N3   C14  C15  130.02  3.000
 XB7  H9   C15  C16  121.03  3.000
 XB7  H9   C15  C14  120.67  3.000
 XB7  C16  C15  C14  118.30  3.000
 XB7  H10  C16  C17  119.28  3.000
 XB7  H10  C16  C15  119.42  3.000
 XB7  C17  C16  C15  121.30  3.000
 XB7  H11  C17  C18  119.23  3.000
 XB7  H11  C17  C16  119.57  3.000
 XB7  C18  C17  C16  121.20  3.000
 XB7  H12  C18  C19  122.24  3.000
 XB7  H12  C18  C17  120.76  3.000
 XB7  C19  C18  C17  117.00  3.000
 XB7  N4   C19  C18  132.50  3.000
 XB7  C18  C19  C14  122.61  3.000
 XB7  N4   C19  C14  104.89  3.000
 XB7  O1   C2   C3   124.51  3.000
 XB7  C3   C2   C28  119.07  3.000
 XB7  O1   C2   C28  116.41  3.000
 XB7  C26  C21  C22  118.80  3.000
 XB7  C26  C21  C20  119.99  3.000
 XB7  C22  C21  C20  121.22  3.000
 XB7  H15  C22  C23  118.79  3.000
 XB7  H15  C22  C21  120.32  3.000
 XB7  C23  C22  C21  120.90  3.000
 XB7  H16  C23  C24  120.51  3.000
 XB7  H16  C23  C22  120.78  3.000
 XB7  C24  C23  C22  118.71  3.000
 XB7  F1   C24  C25  118.97  3.000
 XB7  C25  C24  C23  121.96  3.000
 XB7  F1   C24  C23  119.07  3.000
 XB7  H17  C25  C26  120.87  3.000
 XB7  H17  C25  C24  120.65  3.000
 XB7  C26  C25  C24  118.47  3.000
 XB7  H18  C26  C25  119.03  3.000
 XB7  H18  C26  C21  119.80  3.000
 XB7  C25  C26  C21  121.17  3.000
 XB7  H19  C27  C5   119.55  3.000
 XB7  H19  C27  C28  118.91  3.000
 XB7  C5   C27  C28  121.54  3.000
 XB7  H20  C28  C27  120.32  3.000
 XB7  H20  C28  C2   119.44  3.000
 XB7  C27  C28  C2   120.24  3.000
 XB7  H21  C3   C4   118.75  3.000
 XB7  H21  C3   C2   121.55  3.000
 XB7  C4   C3   C2   119.70  3.000
 XB7  H22  C4   C5   119.50  3.000
 XB7  H22  C4   C3   118.53  3.000
 XB7  C5   C4   C3   121.98  3.000
 XB7  C6   C5   C4   121.26  3.000
 XB7  C6   C5   C27  121.22  3.000
 XB7  C4   C5   C27  117.47  3.000
 XB7  H24  C6   H23  106.92  3.000
 XB7  H24  C6   C7   108.58  3.000
 XB7  H23  C6   C7   110.66  3.000
 XB7  H24  C6   C5   110.34  3.000
 XB7  H23  C6   C5   109.35  3.000
 XB7  C7   C6   C5   110.91  3.000
 XB7  H26  C7   H25  106.19  3.000
 XB7  H26  C7   N1   111.84  3.000
 XB7  H25  C7   N1   107.85  3.000
 XB7  H26  C7   C6   109.41  3.000
 XB7  H25  C7   C6   107.81  3.000
 XB7  N1   C7   C6   113.39  3.000
 XB7  H28  C8   H27  106.50  3.000
 XB7  H28  C8   N1   109.65  3.000
 XB7  H27  C8   N1   111.11  3.000
 XB7  H28  C8   C9   108.69  3.000
 XB7  H27  C8   C9   109.23  3.000
 XB7  N1   C8   C9   111.51  3.000
 XB7  H30  C9   H29  107.35  3.000
 XB7  H30  C9   C8   109.19  3.000
 XB7  H29  C9   C8   109.51  3.000
 XB7  H30  C9   C10  109.59  3.000
 XB7  H29  C9   C10  110.35  3.000
 XB7  C8   C9   C10  110.78  3.000
 XB7  C8   N1   C7   112.47  3.000
 XB7  C8   N1   C12  110.54  3.000
 XB7  C7   N1   C12  111.40  3.000
 XB7  C14  N3   C13  104.96  3.000
 XB7  C20  N4   C19  127.46  3.000
 XB7  C20  N4   C13  126.15  3.000
 XB7  C19  N4   C13  106.37  3.000
 XB7  C2   O1   C1   118.44  3.000
 XB7  H32  N2   C13  116.55  3.000
 XB7  H32  N2   C10  114.12  3.000
 XB7  C13  N2   C10  120.32  3.000
 XB7  H14  C20  H13  106.15  3.000
 XB7  H14  C20  N4   107.51  3.000
 XB7  H13  C20  N4   109.79  3.000
 XB7  H14  C20  C21  110.17  3.000
 XB7  H13  C20  C21  109.94  3.000
 XB7  N4   C20  C21  113.04  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
 XB7  CONST_01  C15  C14  N3   C13   180.00   0.0  0
 XB7  CONST_02  C19  C14  N3   C13     0.00   0.0  0
 XB7  CONST_03  C14  C19  N4   C13     0.00   0.0  0
 XB7  CONST_04  C18  C19  N4   C13   180.00   0.0  0
 XB7  CONST_05  N4   C13  N3   C14     0.00   0.0  0
 XB7  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 XB7  CONST_07  C17  C18  C19  C14     0.00   0.0  0
 XB7  CONST_08  N4   C19  C14  C15   180.00   0.0  0
 XB7  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 XB7  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 XB7  CONST_11  N3   C14  C15  C16   180.00   0.0  0
 XB7  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 XB7  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 XB7  CONST_14  N4   C19  C18  C17   180.00   0.0  0
 XB7  CONST_15  N3   C14  C19  C18   180.00   0.0  0
 XB7  CONST_16  N3   C13  N4   C19     0.00   0.0  0
 XB7  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 XB7  CONST_18  C5   C27  C28  C2      0.00   0.0  0
 XB7  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 XB7  CONST_20  C24  C25  C26  C21     0.00   0.0  0
 XB7  CONST_21  C25  C24  C23  C22     0.00   0.0  0
 XB7  CONST_22  C25  C26  C21  C22     0.00   0.0  0
 XB7  CONST_23  C26  C25  C24  C23     0.00   0.0  0
 XB7  CONST_24  C26  C21  C22  C23     0.00   0.0  0
 XB7  CONST_25  C3   C2   C28  C27     0.00   0.0  0
 XB7  CONST_26  C3   C4   C5   C27     0.00   0.0  0
 XB7  CONST_27  C4   C3   C2   C28     0.00   0.0  0
 XB7  CONST_28  C4   C5   C27  C28     0.00   0.0  0
 XB7  CONST_29  N4   C19  C14  N3      0.00   0.0  0
 XB7  CONST_30  N2   C13  N3   C14   180.00   0.0  0
 XB7  CONST_31  C20  N4   C19  C14   180.00   0.0  0
 XB7  CONST_32  C20  N4   C19  C18     0.00   0.0  0
 XB7  CONST_33  N2   C13  N4   C19   180.00   0.0  0
 XB7  CONST_34  C23  C22  C21  C20   180.00   0.0  0
 XB7  CONST_35  C25  C26  C21  C20   180.00   0.0  0
 XB7  CONST_36  N3   C13  N4   C20   180.00   0.0  0
 XB7  CONST_37  F1   C24  C23  C22   180.00   0.0  0
 XB7  CONST_38  F1   C24  C25  C26   180.00   0.0  0
 XB7  CONST_39  O1   C2   C28  C27   180.00   0.0  0
 XB7  CONST_40  C6   C5   C27  C28   180.00   0.0  0
 XB7  CONST_41  C6   C5   C4   C3    180.00   0.0  0
 XB7  CONST_42  O1   C2   C3   C4    180.00   0.0  0
 XB7  CONST_44  N4   C13  N2   C10   180.00   0.0  0
 XB7  CONST_45  H10  C16  C15  C14   180.00   0.0  0
 XB7  CONST_46  H12  C18  C19  C14   180.00   0.0  0
 XB7  CONST_47  H11  C17  C16  C15   180.00   0.0  0
 XB7  CONST_48  H9   C15  C16  C17   180.00   0.0  0
 XB7  CONST_49  H22  C4   C3   C2    180.00   0.0  0
 XB7  CONST_50  H19  C27  C28  C2    180.00   0.0  0
 XB7  CONST_51  H16  C23  C22  C21   180.00   0.0  0
 XB7  CONST_52  H17  C25  C26  C21   180.00   0.0  0
 XB7  CONST_53  H18  C26  C21  C22   180.00   0.0  0
 XB7  CONST_54  H15  C22  C23  C24   180.00   0.0  0
 XB7  CONST_55  H21  C3   C2   C28   180.00   0.0  0
 XB7  CONST_56  H20  C28  C2   C3    180.00   0.0  0
 XB7  Var_01    N1   C12  C11  C10   -57.50  30.0  1
 XB7  Var_02    N1   C8   C9   C10    56.72  30.0  1
 XB7  Var_03    C8   N1   C12  C11    60.17  30.0  1
 XB7  Var_04    C9   C8   N1   C12   -59.79  30.0  1
 XB7  Var_05    C21  C20  N4   C13    64.19  30.0  2
 XB7  Var_06    N4   C20  C21  C22    42.45  30.0  2
 XB7  Var_07    C3   C2   O1   C1     -1.40  30.0  2
 XB7  Var_08    C6   C7   N1   C12   161.57  30.0  2
 XB7  Var_09    C7   C6   C5   C27   -91.26  30.0  2
 XB7  Var_10    N1   C7   C6   C5   -176.48  30.0  2
 XB7  Var_11    H1   C1   O1   C2   -179.07  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
 XB7  chir_01  C10  C11  C9  N2  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
 XB7  plan-1  C21  0.020
 XB7  plan-1  C22  0.020
 XB7  plan-1  C23  0.020
 XB7  plan-1  C24  0.020
 XB7  plan-1  C25  0.020
 XB7  plan-1  C26  0.020
 XB7  plan-1  F1   0.020
 XB7  plan-1  H15  0.020
 XB7  plan-1  H16  0.020
 XB7  plan-1  H17  0.020
 XB7  plan-1  H18  0.020
 XB7  plan-1  C20  0.020
 XB7  plan-2  C2   0.020
 XB7  plan-2  C27  0.020
 XB7  plan-2  C28  0.020
 XB7  plan-2  C3   0.020
 XB7  plan-2  C4   0.020
 XB7  plan-2  C5   0.020
 XB7  plan-2  C6   0.020
 XB7  plan-2  O1   0.020
 XB7  plan-2  H19  0.020
 XB7  plan-2  H20  0.020
 XB7  plan-2  H21  0.020
 XB7  plan-2  H22  0.020
 XB7  plan-3  C13  0.020
 XB7  plan-3  C14  0.020
 XB7  plan-3  C15  0.020
 XB7  plan-3  C16  0.020
 XB7  plan-3  C17  0.020
 XB7  plan-3  C18  0.020
 XB7  plan-3  C19  0.020
 XB7  plan-3  N3   0.020
 XB7  plan-3  N4   0.020
 XB7  plan-3  H9   0.020
 XB7  plan-3  H10  0.020
 XB7  plan-3  H11  0.020
 XB7  plan-3  H12  0.020
 XB7  plan-3  N2   0.020
 XB7  plan-3  C20  0.020
 XB7  plan-4  C10  0.020
 XB7  plan-4  C13  0.020
 XB7  plan-4  H32  0.020
 XB7  plan-4  N2   0.020

