# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:48:08 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cn1)c2cc(NC(=O)c3ccc(C)c(/C=C/n4cnc5c(NC6CC6)ncnc45)c3)cc(c2)C(F)(F)F
#
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
 B91  B91  3-{(E)-2-[6-(cyclopropylamino)-9H-purin-9-yl]ethenyl}-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide  ligand  66  41  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B91
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
 B91  C1    C  CR56  0   0.496   -5.5701  -0.3376   0.4790
 B91  F1    F  F     0  -0.312    7.1907  -0.2399   3.7251
 B91  N1    N  NR5   0  -0.560   -4.9633  -1.3878  -0.1632
 B91  O1    O  O     0  -0.452    1.3055   0.0534  -0.6561
 B91  C2    C  CH2   0  -0.513  -11.0971   2.0160   0.1702
 B91  F2    F  F     0  -0.308    8.3448  -0.4434   1.9240
 B91  N2    N  NH1   0  -0.774    2.7528  -1.2714   0.4955
 B91  C3    C  C1    0   0.031   -3.6028  -1.6849  -0.0871
 B91  F3    F  F     0  -0.300    7.1119  -2.0716   2.6013
 B91  N3    N  NR5   0  -0.540    5.0705   2.9907   0.1185
 B91  C4    C  C1    0  -0.390   -3.0218  -2.7472  -0.6442
 B91  N4    N  N     0  -0.458    5.5092   5.1492   0.1062
 B91  C5    C  CR6   0   0.121   -1.5834  -3.0131  -0.5625
 B91  N5    N  N     0  -0.441   -7.1305  -1.4933  -0.6911
 B91  C6    C  CR6   0   0.079   -1.1105  -4.3372  -0.6183
 B91  N6    N  N     0  -0.456   -5.0073   0.5761   1.2625
 B91  C7    C  CR16  0  -0.280    0.2586  -4.5617  -0.5246
 B91  N7    N  N     0  -0.475   -7.2052   1.4850   1.4778
 B91  C8    C  CR16  0  -0.293    1.1581  -3.5205  -0.3656
 B91  N8    N  NH1   0  -0.659   -9.0670   0.5920   0.4286
 B91  C9    C  CR6   0  -0.037    0.6942  -2.2091  -0.3134
 B91  C10   C  CR16  0  -0.344   -0.6691  -1.9700  -0.4376
 B91  C11   C  CH3   0  -0.753   -2.0497  -5.4968  -0.7641
 B91  C12   C  C     0   0.539    1.6008  -1.0317  -0.1894
 B91  C13   C  CR6   0   0.449    3.8319  -0.4221   0.7207
 B91  C14   C  CR16  0  -0.393    3.8867   0.9016   0.2956
 B91  C15   C  CR6   0   0.444    5.0225   1.6574   0.5614
 B91  C16   C  CR16  0  -0.365    6.1011   1.1278   1.2500
 B91  C17   C  CR6   0  -0.163    6.0203  -0.1857   1.6945
 B91  C18   C  CR16  0  -0.419    4.9069  -0.9599   1.4344
 B91  C19   C  CT    0   1.062    7.1666  -0.7432   2.4832
 B91  C22   C  CR15  0  -0.140    4.5222   3.5006  -1.0367
 B91  C23   C  CR15  0   0.085    5.6490   4.0350   0.7654
 B91  C24   C  CH1   0  -0.084   -9.9601   1.5365   1.0120
 B91  C25   C  CR5   0   0.123    4.8082   4.8332  -1.0308
 B91  C26   C  CR15  0   0.117   -5.9637  -2.0378  -0.8482
 B91  C27   C  CH3   0  -0.737    4.4611   5.8552  -2.0551
 B91  C28   C  CH2   0  -0.480   -9.9669   2.9414   0.5000
 B91  C29   C  CR56  0  -0.017   -6.9073  -0.4236   0.1387
 B91  C30   C  CR6   0   0.511   -7.7537   0.5612   0.6837
 B91  C33   C  CR16  0   0.046   -5.8965   1.4443   1.7138
 B91  H2    H  HCH2  0   0.259  -11.1635   1.6435  -0.8444
 B91  H2A   H  HCH2  0   0.260  -12.0520   2.1649   0.6563
 B91  HN2   H  HNH1  0   0.429    2.8400  -2.1807   0.9232
 B91  H3    H  H     0   0.294   -3.0519  -0.9578   0.4952
 B91  H4    H  H     0   0.280   -3.6244  -3.4735  -1.1766
 B91  H7    H  HCR6  0   0.261    0.6324  -5.5765  -0.5779
 B91  H8    H  HCR6  0   0.264    2.2159  -3.7483  -0.3240
 B91  HN8   H  HNH1  0   0.406   -9.4564  -0.1767  -0.0942
 B91  H10   H  HCR6  0   0.259   -1.0230  -0.9468  -0.4434
 B91  H11   H  HCH3  0   0.256   -2.6055  -5.4513  -1.7027
 B91  H11A  H  HCH3  0   0.260   -1.5085  -6.4410  -0.7509
 B91  H11B  H  HCH3  0   0.255   -2.7848  -5.5221   0.0418
 B91  H14   H  HCR6  0   0.311    3.0535   1.3518  -0.2177
 B91  H16   H  HCR6  0   0.296    6.9882   1.7239   1.4170
 B91  H18   H  HCR6  0   0.293    4.8536  -1.9867   1.7723
 B91  H22   H  HCR5  0   0.298    4.0159   2.8823  -1.7590
 B91  H23   H  HCR5  0   0.291    6.1320   3.9217   1.7242
 B91  H24   H  HCH1  0   0.267  -10.1512   1.3982   2.0721
 B91  H26   H  HCR5  0   0.303   -5.7652  -2.9112  -1.4497
 B91  H27   H  HCH3  0   0.243    5.3562   6.3183  -2.4731
 B91  H27A  H  HCH3  0   0.244    3.8999   5.4113  -2.8757
 B91  H27B  H  HCH3  0   0.243    3.8533   6.6543  -1.6277
 B91  H28   H  HCH2  0   0.256   -9.2675   3.1844  -0.2892
 B91  H28A  H  HCH2  0   0.255  -10.1347   3.7353   1.2158
 B91  H33   H  HCR6  0   0.253   -5.5147   2.2246   2.3633

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
 B91  C1   N1    aromatic  1.372  0.020  1.372
 B91  C1   N6    aromatic  1.329  0.020  1.329
 B91  C1   C29   aromatic  1.383  0.020  1.383
 B91  F1   C19   single    1.340  0.020  1.340
 B91  N1   C3    single    1.395  0.020  1.395
 B91  N1   C26   aromatic  1.376  0.020  1.376
 B91  O1   C12   double    1.218  0.020  1.218
 B91  C2   C24   single    1.494  0.020  1.494
 B91  C2   C28   single    1.497  0.020  1.497
 B91  F2   C19   single    1.338  0.020  1.338
 B91  N2   C12   single    1.361  0.020  1.361
 B91  N2   C13   single    1.392  0.020  1.392
 B91  C3   C4    double    1.333  0.020  1.333
 B91  F3   C19   single    1.335  0.020  1.335
 B91  N3   C15   single    1.406  0.020  1.406
 B91  N3   C22   aromatic  1.377  0.020  1.377
 B91  N3   C23   aromatic  1.358  0.020  1.358
 B91  C4   C5    single    1.465  0.020  1.465
 B91  N4   C23   aromatic  1.302  0.020  1.302
 B91  N4   C25   aromatic  1.373  0.020  1.373
 B91  C5   C6    aromatic  1.407  0.020  1.407
 B91  C5   C10   aromatic  1.393  0.020  1.393
 B91  N5   C26   aromatic  1.297  0.020  1.297
 B91  N5   C29   aromatic  1.372  0.020  1.372
 B91  C6   C7    aromatic  1.391  0.020  1.391
 B91  C6   C11   single    1.499  0.020  1.499
 B91  N6   C33   aromatic  1.322  0.020  1.322
 B91  C7   C8    aromatic  1.385  0.020  1.385
 B91  N7   C30   aromatic  1.336  0.020  1.336
 B91  N7   C33   aromatic  1.330  0.020  1.330
 B91  C8   C9    aromatic  1.392  0.020  1.392
 B91  N8   C24   single    1.425  0.020  1.425
 B91  N8   C30   single    1.338  0.020  1.338
 B91  C9   C10   aromatic  1.390  0.020  1.390
 B91  C9   C12   single    1.491  0.020  1.491
 B91  C13  C14   aromatic  1.391  0.020  1.391
 B91  C13  C18   aromatic  1.398  0.020  1.398
 B91  C14  C15   aromatic  1.390  0.020  1.390
 B91  C15  C16   aromatic  1.385  0.020  1.385
 B91  C16  C17   aromatic  1.389  0.020  1.389
 B91  C17  C18   aromatic  1.381  0.020  1.381
 B91  C17  C19   single    1.499  0.020  1.499
 B91  C22  C25   aromatic  1.363  0.020  1.363
 B91  C24  C28   single    1.495  0.020  1.495
 B91  C25  C27   single    1.488  0.020  1.488
 B91  C29  C30   aromatic  1.408  0.020  1.408
 B91  C2   H2    single    0.970  0.020  1.090
 B91  C2   H2A   single    0.970  0.020  1.090
 B91  N2   HN2   single    0.860  0.020  1.020
 B91  C3   H3    single    0.930  0.020  1.080
 B91  C4   H4    single    0.930  0.020  1.080
 B91  C7   H7    single    0.930  0.020  1.080
 B91  C8   H8    single    0.930  0.020  1.080
 B91  N8   HN8   single    0.860  0.020  1.020
 B91  C10  H10   single    0.930  0.020  1.080
 B91  C11  H11   single    0.970  0.020  1.090
 B91  C11  H11A  single    0.970  0.020  1.090
 B91  C11  H11B  single    0.970  0.020  1.090
 B91  C14  H14   single    0.930  0.020  1.080
 B91  C16  H16   single    0.930  0.020  1.080
 B91  C18  H18   single    0.930  0.020  1.080
 B91  C22  H22   single    0.930  0.020  1.080
 B91  C23  H23   single    0.930  0.020  1.080
 B91  C24  H24   single    0.970  0.020  1.090
 B91  C26  H26   single    0.930  0.020  1.080
 B91  C27  H27   single    0.970  0.020  1.090
 B91  C27  H27A  single    0.970  0.020  1.090
 B91  C27  H27B  single    0.970  0.020  1.090
 B91  C28  H28   single    0.970  0.020  1.090
 B91  C28  H28A  single    0.970  0.020  1.090
 B91  C33  H33   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
 B91  C29   C1   N6    126.69  3.000
 B91  C29   C1   N1    105.36  3.000
 B91  N6    C1   N1    127.95  3.000
 B91  C26   N1   C3    129.49  3.000
 B91  C26   N1   C1    105.85  3.000
 B91  C3    N1   C1    124.66  3.000
 B91  H2A   C2   H2    114.47  3.000
 B91  H2A   C2   C28   118.83  3.000
 B91  H2    C2   C28   117.72  3.000
 B91  H2A   C2   C24   117.58  3.000
 B91  H2    C2   C24   117.66  3.000
 B91  C28   C2   C24    59.98  3.000
 B91  HN2   N2   C13   114.49  3.000
 B91  HN2   N2   C12   116.44  3.000
 B91  C13   N2   C12   129.06  3.000
 B91  H3    C3   C4    122.58  3.000
 B91  H3    C3   N1    112.51  3.000
 B91  C4    C3   N1    124.90  3.000
 B91  C23   N3   C22   106.54  3.000
 B91  C23   N3   C15   126.44  3.000
 B91  C22   N3   C15   127.02  3.000
 B91  H4    C4   C5    116.86  3.000
 B91  H4    C4   C3    119.82  3.000
 B91  C5    C4   C3    123.32  3.000
 B91  C25   N4   C23   106.09  3.000
 B91  C10   C5   C6    119.19  3.000
 B91  C10   C5   C4    120.91  3.000
 B91  C6    C5   C4    119.90  3.000
 B91  C29   N5   C26   104.72  3.000
 B91  C11   C6   C7    119.89  3.000
 B91  C11   C6   C5    121.41  3.000
 B91  C7    C6   C5    118.69  3.000
 B91  C33   N6   C1    111.59  3.000
 B91  H7    C7   C8    119.08  3.000
 B91  H7    C7   C6    119.20  3.000
 B91  C8    C7   C6    121.72  3.000
 B91  C33   N7   C30   119.21  3.000
 B91  H8    C8   C9    121.49  3.000
 B91  H8    C8   C7    118.73  3.000
 B91  C9    C8   C7    119.74  3.000
 B91  HN8   N8   C30   117.42  3.000
 B91  HN8   N8   C24   118.41  3.000
 B91  C30   N8   C24   123.53  3.000
 B91  C12   C9   C10   117.91  3.000
 B91  C12   C9   C8    122.98  3.000
 B91  C10   C9   C8    119.06  3.000
 B91  H10   C10  C9    118.93  3.000
 B91  H10   C10  C5    119.52  3.000
 B91  C9    C10  C5    121.55  3.000
 B91  H11B  C11  H11A  107.82  3.000
 B91  H11B  C11  H11   107.04  3.000
 B91  H11A  C11  H11   107.44  3.000
 B91  H11B  C11  C6    111.60  3.000
 B91  H11A  C11  C6    110.99  3.000
 B91  H11   C11  C6    111.73  3.000
 B91  C9    C12  N2    114.67  3.000
 B91  C9    C12  O1    121.62  3.000
 B91  N2    C12  O1    123.70  3.000
 B91  C18   C13  C14   119.45  3.000
 B91  C18   C13  N2    116.37  3.000
 B91  C14   C13  N2    124.18  3.000
 B91  H14   C14  C15   119.73  3.000
 B91  H14   C14  C13   120.84  3.000
 B91  C15   C14  C13   119.41  3.000
 B91  C16   C15  C14   121.57  3.000
 B91  C16   C15  N3    119.53  3.000
 B91  C14   C15  N3    118.90  3.000
 B91  H16   C16  C17   121.30  3.000
 B91  H16   C16  C15   120.31  3.000
 B91  C17   C16  C15   118.39  3.000
 B91  C19   C17  C18   120.48  3.000
 B91  C19   C17  C16   118.40  3.000
 B91  C18   C17  C16   121.12  3.000
 B91  H18   C18  C17   120.86  3.000
 B91  H18   C18  C13   119.11  3.000
 B91  C17   C18  C13   120.03  3.000
 B91  C17   C19  F3    112.66  3.000
 B91  C17   C19  F2    111.72  3.000
 B91  F3    C19  F2    107.22  3.000
 B91  C17   C19  F1    111.20  3.000
 B91  F3    C19  F1    107.01  3.000
 B91  F2    C19  F1    106.69  3.000
 B91  H22   C22  C25   131.50  3.000
 B91  H22   C22  N3    122.50  3.000
 B91  C25   C22  N3    105.96  3.000
 B91  H23   C23  N4    125.98  3.000
 B91  H23   C23  N3    122.21  3.000
 B91  N4    C23  N3    111.79  3.000
 B91  H24   C24  C28   116.94  3.000
 B91  H24   C24  N8    115.18  3.000
 B91  C28   C24  N8    119.04  3.000
 B91  H24   C24  C2    117.20  3.000
 B91  C28   C24  C2     60.13  3.000
 B91  N8    C24  C2    117.34  3.000
 B91  C27   C25  C22   128.29  3.000
 B91  C27   C25  N4    122.09  3.000
 B91  C22   C25  N4    109.62  3.000
 B91  H26   C26  N5    124.95  3.000
 B91  H26   C26  N1    121.75  3.000
 B91  N5    C26  N1    113.30  3.000
 B91  H27B  C27  H27A  107.86  3.000
 B91  H27B  C27  H27   107.23  3.000
 B91  H27A  C27  H27   107.89  3.000
 B91  H27B  C27  C25   111.30  3.000
 B91  H27A  C27  C25   111.04  3.000
 B91  H27   C27  C25   111.34  3.000
 B91  H28A  C28  H28   114.70  3.000
 B91  H28A  C28  C24   117.62  3.000
 B91  H28   C28  C24   117.24  3.000
 B91  H28A  C28  C2    118.82  3.000
 B91  H28   C28  C2    117.77  3.000
 B91  C24   C28  C2     59.88  3.000
 B91  C30   C29  N5    132.96  3.000
 B91  C30   C29  C1    116.27  3.000
 B91  N5    C29  C1    110.78  3.000
 B91  C29   C30  N8    122.15  3.000
 B91  C29   C30  N7    117.83  3.000
 B91  N8    C30  N7    120.02  3.000
 B91  H33   C33  N7    115.49  3.000
 B91  H33   C33  N6    116.11  3.000
 B91  N7    C33  N6    128.40  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
 B91  CONST_01  N5   C26  N1   C1     0.00   0.0  0
 B91  CONST_02  N7   C33  N6   C1     0.00   0.0  0
 B91  CONST_03  C26  N5   C29  C1     0.00   0.0  0
 B91  CONST_04  N7   C30  C29  C1     0.00   0.0  0
 B91  CONST_05  C33  N6   C1   N1   180.00   0.0  0
 B91  CONST_06  N5   C29  C1   N1     0.00   0.0  0
 B91  CONST_07  C30  C29  C1   N1   180.00   0.0  0
 B91  CONST_08  C29  N5   C26  N1     0.00   0.0  0
 B91  CONST_09  C13  C14  C15  N3   180.00   0.0  0
 B91  CONST_10  C17  C16  C15  N3   180.00   0.0  0
 B91  CONST_11  N4   C25  C22  N3     0.00   0.0  0
 B91  CONST_12  C25  N4   C23  N3     0.00   0.0  0
 B91  CONST_13  C15  N3   C23  N4   180.00   0.0  0
 B91  CONST_14  C22  N3   C23  N4     0.00   0.0  0
 B91  CONST_15  C8   C7   C6   C5     0.00   0.0  0
 B91  CONST_16  C8   C9   C10  C5     0.00   0.0  0
 B91  CONST_17  N6   C1   C29  N5   180.00   0.0  0
 B91  CONST_18  N7   C30  C29  N5   180.00   0.0  0
 B91  CONST_19  C9   C10  C5   C6     0.00   0.0  0
 B91  CONST_20  C9   C8   C7   C6     0.00   0.0  0
 B91  CONST_21  C26  N1   C1   N6   180.00   0.0  0
 B91  CONST_22  C30  C29  C1   N6     0.00   0.0  0
 B91  CONST_23  C30  N7   C33  N6     0.00   0.0  0
 B91  CONST_24  C10  C5   C6   C7     0.00   0.0  0
 B91  CONST_25  C10  C9   C8   C7     0.00   0.0  0
 B91  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 B91  CONST_27  C16  C17  C18  C13    0.00   0.0  0
 B91  CONST_28  C17  C18  C13  C14    0.00   0.0  0
 B91  CONST_31  C17  C16  C15  C14    0.00   0.0  0
 B91  CONST_32  C25  C22  N3   C15  180.00   0.0  0
 B91  CONST_33  C18  C13  C14  C15    0.00   0.0  0
 B91  CONST_34  C18  C17  C16  C15    0.00   0.0  0
 B91  CONST_37  C23  N4   C25  C22    0.00   0.0  0
 B91  CONST_38  C25  C22  N3   C23    0.00   0.0  0
 B91  CONST_39  C29  C1   N1   C26    0.00   0.0  0
 B91  CONST_40  C30  C29  N5   C26  180.00   0.0  0
 B91  CONST_41  C33  N6   C1   C29    0.00   0.0  0
 B91  CONST_42  C33  N7   C30  C29    0.00   0.0  0
 B91  CONST_43  N8   C30  C29  C1   180.00   0.0  0
 B91  CONST_44  C15  C14  C13  N2   180.00   0.0  0
 B91  CONST_45  C17  C18  C13  N2   180.00   0.0  0
 B91  CONST_46  N6   C1   N1   C3     0.00   0.0  0
 B91  CONST_47  C29  C1   N1   C3   180.00   0.0  0
 B91  CONST_48  N5   C26  N1   C3   180.00   0.0  0
 B91  CONST_49  C27  C25  C22  N3   180.00   0.0  0
 B91  CONST_50  C7   C6   C5   C4   180.00   0.0  0
 B91  CONST_51  C9   C10  C5   C4   180.00   0.0  0
 B91  CONST_52  C12  C9   C10  C5   180.00   0.0  0
 B91  CONST_53  N8   C30  C29  N5     0.00   0.0  0
 B91  CONST_54  C12  C9   C8   C7   180.00   0.0  0
 B91  CONST_55  C11  C6   C7   C8   180.00   0.0  0
 B91  CONST_56  C33  N7   C30  N8   180.00   0.0  0
 B91  CONST_57  C11  C6   C5   C10  180.00   0.0  0
 B91  CONST_58  C19  C17  C18  C13  180.00   0.0  0
 B91  CONST_59  C19  C17  C16  C15  180.00   0.0  0
 B91  CONST_60  C27  C25  N4   C23  180.00   0.0  0
 B91  CONST_61  C24  N8   C30  N7     0.00   0.0  0
 B91  CONST_62  C29  C30  N8   C24  180.00   0.0  0
 B91  CONST_63  H26  C26  N1   C1   180.00   0.0  0
 B91  CONST_64  H33  C33  N6   C1   180.00   0.0  0
 B91  CONST_65  H14  C14  C15  N3     0.00   0.0  0
 B91  CONST_66  H16  C16  C15  N3     0.00   0.0  0
 B91  CONST_67  H22  C22  C25  N4   180.00   0.0  0
 B91  CONST_68  H7   C7   C6   C5   180.00   0.0  0
 B91  CONST_69  H10  C10  C5   C6   180.00   0.0  0
 B91  CONST_70  H8   C8   C7   C6   180.00   0.0  0
 B91  CONST_71  H18  C18  C13  C14  180.00   0.0  0
 B91  CONST_72  H23  C23  N3   C15    0.00   0.0  0
 B91  CONST_73  C13  N2   C12  C9   180.00   0.0  0
 B91  CONST_74  C14  C13  N2   C12    0.00   0.0  0
 B91  CONST_75  C18  C13  N2   C12  180.00   0.0  0
 B91  CONST_76  HN8  N8   C30  N7   180.00   0.0  0
 B91  CONST_77  HN2  N2   C13  C14  180.00   0.0  0
 B91  CONST_78  C13  N2   C12  O1     0.00   0.0  0
 B91  Var_01    C30  N8   C24  C2   145.22  30.0  1
 B91  Var_02    N8   C24  C28  C2   106.67  30.0  1
 B91  Var_03    C5   C4   C3   N1   178.86   0.0  2
 B91  Var_04    C4   C3   N1   C1   175.86  30.0  2
 B91  Var_05    C16  C17  C19  F1    73.59  30.0  2
 B91  Var_06    C8   C9   C12  O1   150.33  30.0  1
 B91  Var_07    C6   C5   C4   C3   151.94  30.0  2
 B91  Var_08    H27  C27  C25  N4    60.16  30.0  2
 B91  Var_09    H11  C11  C6   C5    62.25  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
 B91  chir_01  C24  C2  N8  C28  both

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
 B91  plan-1  N1   0.020
 B91  plan-1  C3   0.020
 B91  plan-1  C4   0.020
 B91  plan-1  C5   0.020
 B91  plan-1  H3   0.020
 B91  plan-1  H4   0.020
 B91  plan-2  N3   0.020
 B91  plan-2  N4   0.020
 B91  plan-2  C15  0.020
 B91  plan-2  C22  0.020
 B91  plan-2  C23  0.020
 B91  plan-2  C25  0.020
 B91  plan-2  C27  0.020
 B91  plan-2  H22  0.020
 B91  plan-2  H23  0.020
 B91  plan-3  C4   0.020
 B91  plan-3  C5   0.020
 B91  plan-3  C6   0.020
 B91  plan-3  C7   0.020
 B91  plan-3  C8   0.020
 B91  plan-3  C9   0.020
 B91  plan-3  C10  0.020
 B91  plan-3  C11  0.020
 B91  plan-3  C12  0.020
 B91  plan-3  H7   0.020
 B91  plan-3  H8   0.020
 B91  plan-3  H10  0.020
 B91  plan-4  N2   0.020
 B91  plan-4  N3   0.020
 B91  plan-4  C13  0.020
 B91  plan-4  C14  0.020
 B91  plan-4  C15  0.020
 B91  plan-4  C16  0.020
 B91  plan-4  C17  0.020
 B91  plan-4  C18  0.020
 B91  plan-4  C19  0.020
 B91  plan-4  H14  0.020
 B91  plan-4  H16  0.020
 B91  plan-4  H18  0.020
 B91  plan-5  C1   0.020
 B91  plan-5  N1   0.020
 B91  plan-5  C3   0.020
 B91  plan-5  N5   0.020
 B91  plan-5  N6   0.020
 B91  plan-5  N7   0.020
 B91  plan-5  N8   0.020
 B91  plan-5  C26  0.020
 B91  plan-5  C29  0.020
 B91  plan-5  C30  0.020
 B91  plan-5  C33  0.020
 B91  plan-5  H26  0.020
 B91  plan-5  H33  0.020
 B91  plan-6  N8   0.020
 B91  plan-6  C24  0.020
 B91  plan-6  C30  0.020
 B91  plan-6  HN8  0.020
 B91  plan-7  O1   0.020
 B91  plan-7  N2   0.020
 B91  plan-7  C9   0.020
 B91  plan-7  C12  0.020
 B91  plan-7  C13  0.020
 B91  plan-7  HN2  0.020

