# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 00:52:59 2021
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
#
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
 B6R  B6R  3-[3,5-bis(fluoranyl)-4-(3-methoxyphenyl)phenyl]benzo[f]benzotriazole-4,9-dione  ligand  44  31  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B6R
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
 B6R  C13   C  CR16  0  -0.430  -34.0804  -11.1061   4.0377
 B6R  C15   C  CR6   0  -0.370  -32.8693   -9.6514   2.5019
 B6R  C17   C  CR16  0  -0.419  -32.4467  -12.0530   2.5193
 B6R  C20   C  CR16  0  -0.302  -32.9193   -8.0023   0.6361
 B6R  C21   C  CR16  0  -0.229  -32.6498   -6.7364   0.1468
 B6R  C22   C  CR16  0  -0.384  -32.0536   -5.7671   0.9450
 B6R  C24   C  CR16  0  -0.371  -31.9982   -7.3470   2.7650
 B6R  C26   C  CH3   0  -0.438  -30.8146   -3.9190   2.6604
 B6R  C28   C  CR16  0  -0.259  -35.1824  -18.5867   2.6363
 B6R  C1    C  CR66  0  -0.041  -34.7526  -16.3411   1.8602
 B6R  C2    C  CR66  0  -0.058  -34.8130  -17.2765   2.9106
 B6R  C3    C  CR6   0   0.346  -34.4936  -16.9112   4.3197
 B6R  O4    O  O     0  -0.357  -34.5509  -17.6971   5.2372
 B6R  C5    C  CR56  0   0.011  -34.1008  -15.5143   4.5017
 B6R  C6    C  CR56  0   0.303  -34.0170  -14.6189   3.4698
 B6R  C7    C  CR6   0   0.370  -34.3688  -14.9207   2.0782
 B6R  O8    O  O     0  -0.347  -34.3575  -14.0890   1.2015
 B6R  N9    N  NR5   0  -0.470  -33.6462  -13.4727   4.0670
 B6R  N10   N  N     0  -0.042  -33.5134  -13.6638   5.3790
 B6R  N11   N  N     0  -0.270  -33.7857  -14.8858   5.6500
 B6R  C12   C  CR6   0   0.343  -33.3922  -12.1898   3.5203
 B6R  C14   C  CR6   0   0.567  -33.7947   -9.8613   3.5141
 B6R  C16   C  CR6   0   0.564  -32.2171  -10.7836   2.0314
 B6R  F18   F  F     0  -0.289  -31.3021  -10.6297   1.0733
 B6R  C19   C  CR6   0   0.115  -32.5906   -8.3051   1.9572
 B6R  C23   C  CR6   0   0.401  -31.7237   -6.0735   2.2631
 B6R  O25   O  O2    0  -0.471  -31.1421   -5.2157   3.1205
 B6R  F27   F  F     0  -0.289  -34.4524   -8.8065   3.9970
 B6R  C29   C  CR16  0  -0.229  -35.4879  -18.9755   1.3403
 B6R  C30   C  CR16  0  -0.230  -35.4270  -18.0537   0.3056
 B6R  C31   C  CR16  0  -0.264  -35.0621  -16.7416   0.5660
 B6R  H131  H  HCR6  0   0.311  -34.8238  -11.2224   4.8144
 B6R  H171  H  HCR6  0   0.311  -31.8864  -12.8967   2.1411
 B6R  H201  H  HCR6  0   0.256  -33.3930   -8.7435   0.0062
 B6R  H211  H  HCR6  0   0.265  -32.9068   -6.4905  -0.8750
 B6R  H221  H  HCR6  0   0.284  -31.8574   -4.7897   0.5258
 B6R  H241  H  HCR6  0   0.265  -31.7261   -7.5808   3.7872
 B6R  H262  H  HCH3  0   0.261  -30.3400   -3.4060   3.4927
 B6R  H263  H  HCH3  0   0.230  -30.1174   -3.9497   1.8194
 B6R  H261  H  HCH3  0   0.230  -31.7024   -3.3559   2.3611
 B6R  H281  H  HCR6  0   0.281  -35.2305  -19.3091   3.4395
 B6R  H291  H  HCR6  0   0.282  -35.7720  -19.9994   1.1391
 B6R  H301  H  HCR6  0   0.282  -35.6630  -18.3552  -0.7058
 B6R  H311  H  HCR6  0   0.282  -35.0152  -16.0259  -0.2433

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
 B6R  C21  C20   aromatic  1.384  0.020  1.384
 B6R  C21  C22   aromatic  1.390  0.020  1.390
 B6R  C30  C31   aromatic  1.387  0.020  1.387
 B6R  C30  C29   aromatic  1.387  0.020  1.387
 B6R  C20  C19   aromatic  1.395  0.020  1.395
 B6R  C31  C1    aromatic  1.390  0.020  1.390
 B6R  C22  C23   aromatic  1.393  0.020  1.393
 B6R  F18  C16   single    1.334  0.020  1.334
 B6R  O8   C7    double    1.208  0.020  1.208
 B6R  C29  C28   aromatic  1.387  0.020  1.387
 B6R  C19  C15   single    1.479  0.020  1.479
 B6R  C19  C24   aromatic  1.386  0.020  1.386
 B6R  C16  C15   aromatic  1.389  0.020  1.389
 B6R  C16  C17   aromatic  1.379  0.020  1.379
 B6R  C1   C7    single    1.487  0.020  1.487
 B6R  C1   C2    aromatic  1.408  0.020  1.408
 B6R  C23  C24   aromatic  1.396  0.020  1.396
 B6R  C23  O25   single    1.345  0.020  1.345
 B6R  C7   C6    single    1.467  0.020  1.467
 B6R  C15  C14   aromatic  1.387  0.020  1.387
 B6R  C17  C12   aromatic  1.384  0.020  1.384
 B6R  C28  C2    aromatic  1.389  0.020  1.389
 B6R  O25  C26   single    1.414  0.020  1.414
 B6R  C2   C3    single    1.490  0.020  1.490
 B6R  C14  F27   single    1.334  0.020  1.334
 B6R  C14  C13   aromatic  1.380  0.020  1.380
 B6R  C12  C13   aromatic  1.384  0.020  1.384
 B6R  C12  N9    single    1.418  0.020  1.418
 B6R  C6   N9    aromatic  1.345  0.020  1.345
 B6R  C6   C5    aromatic  1.369  0.020  1.369
 B6R  N9   N10   aromatic  1.332  0.020  1.332
 B6R  C3   C5    single    1.462  0.020  1.462
 B6R  C3   O4    double    1.209  0.020  1.209
 B6R  C5   N11   aromatic  1.346  0.020  1.346
 B6R  N10  N11   aromatic  1.281  0.020  1.281
 B6R  C13  H131  single    0.930  0.020  1.080
 B6R  C17  H171  single    0.930  0.020  1.080
 B6R  C20  H201  single    0.930  0.020  1.080
 B6R  C21  H211  single    0.930  0.020  1.080
 B6R  C22  H221  single    0.930  0.020  1.080
 B6R  C24  H241  single    0.930  0.020  1.080
 B6R  C26  H262  single    0.970  0.020  1.090
 B6R  C26  H263  single    0.970  0.020  1.090
 B6R  C26  H261  single    0.970  0.020  1.090
 B6R  C28  H281  single    0.930  0.020  1.080
 B6R  C29  H291  single    0.930  0.020  1.080
 B6R  C30  H301  single    0.930  0.020  1.080
 B6R  C31  H311  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
 B6R  H131  C13  C14   120.77  3.000
 B6R  H131  C13  C12   121.75  3.000
 B6R  C14   C13  C12   117.47  3.000
 B6R  C19   C15  C16   121.93  3.000
 B6R  C16   C15  C14   115.92  3.000
 B6R  C19   C15  C14   122.15  3.000
 B6R  H171  C17  C16   120.55  3.000
 B6R  H171  C17  C12   122.01  3.000
 B6R  C16   C17  C12   117.43  3.000
 B6R  H201  C20  C19   120.39  3.000
 B6R  H201  C20  C21   120.41  3.000
 B6R  C19   C20  C21   119.19  3.000
 B6R  H211  C21  C22   119.06  3.000
 B6R  H211  C21  C20   119.71  3.000
 B6R  C22   C21  C20   121.23  3.000
 B6R  H221  C22  C23   121.52  3.000
 B6R  H221  C22  C21   119.04  3.000
 B6R  C23   C22  C21   119.44  3.000
 B6R  H241  C24  C23   119.13  3.000
 B6R  H241  C24  C19   120.53  3.000
 B6R  C23   C24  C19   120.33  3.000
 B6R  H261  C26  H263  108.78  3.000
 B6R  H261  C26  H262  108.73  3.000
 B6R  H263  C26  H262  108.91  3.000
 B6R  H261  C26  O25   111.92  3.000
 B6R  H263  C26  O25   111.86  3.000
 B6R  H262  C26  O25   106.54  3.000
 B6R  H281  C28  C29   119.80  3.000
 B6R  H281  C28  C2    119.70  3.000
 B6R  C29   C28  C2    120.50  3.000
 B6R  C31   C1   C7    117.98  3.000
 B6R  C7    C1   C2    122.43  3.000
 B6R  C31   C1   C2    119.59  3.000
 B6R  C3    C2   C1    122.24  3.000
 B6R  C3    C2   C28   118.36  3.000
 B6R  C1    C2   C28   119.40  3.000
 B6R  C5    C3   O4    122.62  3.000
 B6R  O4    C3   C2    123.22  3.000
 B6R  C5    C3   C2    114.16  3.000
 B6R  N11   C5   C6    108.86  3.000
 B6R  N11   C5   C3    127.94  3.000
 B6R  C6    C5   C3    123.19  3.000
 B6R  N9    C6   C7    131.52  3.000
 B6R  N9    C6   C5    103.87  3.000
 B6R  C7    C6   C5    124.47  3.000
 B6R  O8    C7   C6    122.99  3.000
 B6R  C6    C7   C1    113.41  3.000
 B6R  O8    C7   C1    123.59  3.000
 B6R  C12   N9   N10   119.46  3.000
 B6R  N10   N9   C6    110.03  3.000
 B6R  C12   N9   C6    130.51  3.000
 B6R  N11   N10  N9    108.90  3.000
 B6R  N10   N11  C5    108.33  3.000
 B6R  N9    C12  C17   119.40  3.000
 B6R  N9    C12  C13   118.38  3.000
 B6R  C17   C12  C13   122.20  3.000
 B6R  F27   C14  C15   118.26  3.000
 B6R  F27   C14  C13   118.29  3.000
 B6R  C15   C14  C13   123.45  3.000
 B6R  F18   C16  C17   118.33  3.000
 B6R  C17   C16  C15   123.53  3.000
 B6R  F18   C16  C15   118.13  3.000
 B6R  C24   C19  C20   120.17  3.000
 B6R  C24   C19  C15   119.68  3.000
 B6R  C20   C19  C15   120.14  3.000
 B6R  O25   C23  C24   115.95  3.000
 B6R  O25   C23  C22   124.42  3.000
 B6R  C24   C23  C22   119.63  3.000
 B6R  C23   O25  C26   118.52  3.000
 B6R  H291  C29  C30   120.13  3.000
 B6R  H291  C29  C28   119.80  3.000
 B6R  C30   C29  C28   120.07  3.000
 B6R  H301  C30  C31   119.79  3.000
 B6R  H301  C30  C29   120.19  3.000
 B6R  C31   C30  C29   120.02  3.000
 B6R  H311  C31  C30   119.81  3.000
 B6R  H311  C31  C1    119.78  3.000
 B6R  C30   C31  C1    120.41  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
 B6R  CONST_01  C19   C15  C14  C13   180.00   0.0  0
 B6R  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 B6R  CONST_03  C16   C17  C12  C13     0.00   0.0  0
 B6R  CONST_06  C21   C20  C19  C15   180.00   0.0  0
 B6R  CONST_07  C23   C24  C19  C15   180.00   0.0  0
 B6R  CONST_08  C12   C17  C16  C15     0.00   0.0  0
 B6R  CONST_09  C12   C13  C14  C15     0.00   0.0  0
 B6R  CONST_10  C19   C15  C16  C17   180.00   0.0  0
 B6R  CONST_11  C14   C15  C16  C17     0.00   0.0  0
 B6R  CONST_12  C14   C13  C12  C17     0.00   0.0  0
 B6R  CONST_15  C23   C22  C21  C20     0.00   0.0  0
 B6R  CONST_18  C23   C24  C19  C20     0.00   0.0  0
 B6R  CONST_19  C24   C19  C20  C21     0.00   0.0  0
 B6R  CONST_20  C24   C23  C22  C21     0.00   0.0  0
 B6R  CONST_21  C19   C20  C21  C22     0.00   0.0  0
 B6R  CONST_22  C19   C24  C23  C22     0.00   0.0  0
 B6R  CONST_25  C31   C30  C29  C28     0.00   0.0  0
 B6R  CONST_26  C31   C1   C2   C28     0.00   0.0  0
 B6R  CONST_27  C29   C30  C31  C1      0.00   0.0  0
 B6R  CONST_28  C29   C28  C2   C1      0.00   0.0  0
 B6R  CONST_29  C30   C31  C1   C2      0.00   0.0  0
 B6R  CONST_30  C30   C29  C28  C2      0.00   0.0  0
 B6R  CONST_31  C12   N9   C6   C5    180.00   0.0  0
 B6R  CONST_32  N10   N9   C6   C5      0.00   0.0  0
 B6R  CONST_33  N9    N10  N11  C5      0.00   0.0  0
 B6R  CONST_34  N11   N10  N9   C6      0.00   0.0  0
 B6R  CONST_35  N10   N11  C5   C6      0.00   0.0  0
 B6R  CONST_36  C16   C17  C12  N9    180.00   0.0  0
 B6R  CONST_37  C14   C13  C12  N9    180.00   0.0  0
 B6R  CONST_38  N11   C5   C6   N9      0.00   0.0  0
 B6R  CONST_39  C12   N9   N10  N11   180.00   0.0  0
 B6R  CONST_40  C12   N9   C6   C7      0.00   0.0  0
 B6R  CONST_41  O25   C23  C22  C21   180.00   0.0  0
 B6R  CONST_42  F18   C16  C17  C12   180.00   0.0  0
 B6R  CONST_43  F27   C14  C13  C12   180.00   0.0  0
 B6R  CONST_44  F18   C16  C15  C14   180.00   0.0  0
 B6R  CONST_45  F27   C14  C15  C16   180.00   0.0  0
 B6R  CONST_46  C19   C15  C16  F18     0.00   0.0  0
 B6R  CONST_47  F27   C14  C15  C19     0.00   0.0  0
 B6R  CONST_48  O25   C23  C24  C19   180.00   0.0  0
 B6R  CONST_49  H171  C17  C12  C13   180.00   0.0  0
 B6R  CONST_50  H201  C20  C19  C15     0.00   0.0  0
 B6R  CONST_51  H241  C24  C19  C15     0.00   0.0  0
 B6R  CONST_52  H131  C13  C14  C15   180.00   0.0  0
 B6R  CONST_53  H221  C22  C21  C20   180.00   0.0  0
 B6R  CONST_54  H301  C30  C29  C28   180.00   0.0  0
 B6R  CONST_55  H281  C28  C2   C1    180.00   0.0  0
 B6R  CONST_56  H311  C31  C1   C2    180.00   0.0  0
 B6R  CONST_57  H291  C29  C28  C2    180.00   0.0  0
 B6R  CONST_58  H211  C21  C20  C19   180.00   0.0  0
 B6R  Var_01    H262  C26  O25  C23  -178.69  30.0  3

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
 B6R  plan-1  C15   0.020
 B6R  plan-1  C20   0.020
 B6R  plan-1  C21   0.020
 B6R  plan-1  C22   0.020
 B6R  plan-1  C24   0.020
 B6R  plan-1  C19   0.020
 B6R  plan-1  C23   0.020
 B6R  plan-1  O25   0.020
 B6R  plan-1  H201  0.020
 B6R  plan-1  H211  0.020
 B6R  plan-1  H221  0.020
 B6R  plan-1  H241  0.020
 B6R  plan-2  C13   0.020
 B6R  plan-2  C15   0.020
 B6R  plan-2  C17   0.020
 B6R  plan-2  N9    0.020
 B6R  plan-2  C12   0.020
 B6R  plan-2  C14   0.020
 B6R  plan-2  C16   0.020
 B6R  plan-2  F18   0.020
 B6R  plan-2  C19   0.020
 B6R  plan-2  F27   0.020
 B6R  plan-2  H131  0.020
 B6R  plan-2  H171  0.020
 B6R  plan-3  C28   0.020
 B6R  plan-3  C1    0.020
 B6R  plan-3  C2    0.020
 B6R  plan-3  C3    0.020
 B6R  plan-3  O4    0.020
 B6R  plan-3  C5    0.020
 B6R  plan-3  C6    0.020
 B6R  plan-3  C7    0.020
 B6R  plan-3  O8    0.020
 B6R  plan-3  N9    0.020
 B6R  plan-3  N10   0.020
 B6R  plan-3  N11   0.020
 B6R  plan-3  C12   0.020
 B6R  plan-3  C29   0.020
 B6R  plan-3  C30   0.020
 B6R  plan-3  C31   0.020
 B6R  plan-3  H281  0.020
 B6R  plan-3  H291  0.020
 B6R  plan-3  H301  0.020
 B6R  plan-3  H311  0.020

