# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 00:48:52 2021
#   Inital geometry file: a 122 line input string
#   Ligand name: 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(F)c(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
 B6U  B6U  3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione  ligand  44  32  .  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_B6U
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
 B6U  C13   C  CR16  0  -0.420  -26.4564  22.0137  22.7475
 B6U  C15   C  CR6   0  -0.350  -24.6133  23.5879  22.4950
 B6U  C17   C  CR16  0  -0.427  -26.4022  24.0340  24.0865
 B6U  C20   C  CR6   0   0.527  -23.2632  24.2815  20.5214
 B6U  C21   C  CR16  0  -0.394  -22.0779  24.6376  19.9119
 B6U  C22   C  CR16  0  -0.277  -20.9204  24.6899  20.6741
 B6U  C24   C  CR16  0  -0.300  -22.1575  24.0267  22.6116
 B6U  C1    C  CR66  0  -0.042  -31.3733  21.8621  22.3771
 B6U  C2    C  CR66  0  -0.060  -32.1449  21.5109  23.5014
 B6U  C3    C  CR6   0   0.347  -31.5817  21.5027  24.8813
 B6U  O4    O  O     0  -0.357  -32.2321  21.2192  25.8608
 B6U  C5    C  CR56  0   0.011  -30.1684  21.8713  24.9532
 B6U  C6    C  CR56  0   0.304  -29.4189  22.1813  23.8511
 B6U  C7    C  CR6   0   0.371  -29.9394  22.2425  22.4815
 B6U  O8    O  O     0  -0.347  -29.2653  22.5804  21.5374
 B6U  N9    N  NR5   0  -0.470  -28.2060  22.4661  24.3555
 B6U  N10   N  N     0  -0.042  -28.2211  22.3368  25.6819
 B6U  N11   N  N     0  -0.270  -29.3952  21.9819  26.0503
 B6U  C12   C  CR6   0   0.342  -27.0051  22.8481  23.7057
 B6U  C14   C  CR6   0   0.571  -25.2745  22.4135  22.1610
 B6U  C16   C  CR6   0   0.572  -25.2153  24.3721  23.4686
 B6U  F18   F  F     0  -0.287  -24.6221  25.5146  23.8133
 B6U  C19   C  CR6   0  -0.098  -23.3336  23.9708  21.8697
 B6U  C23   C  CR6   0   0.054  -20.9470  24.3855  22.0327
 B6U  C25   C  CH2   0  -0.191  -19.7104  24.4760  22.8842
 B6U  O26   O  OH1   0  -0.666  -18.5779  24.1667  22.1107
 B6U  F28   F  F     0  -0.289  -24.7193  21.6203  21.2450
 B6U  C29   C  CR16  0  -0.258  -33.4790  21.1645  23.3326
 B6U  C30   C  CR16  0  -0.228  -34.0506  21.1612  22.0686
 B6U  C31   C  CR16  0  -0.229  -33.2905  21.5079  20.9614
 B6U  C32   C  CR16  0  -0.263  -31.9576  21.8579  21.1162
 B6U  H131  H  HCR6  0   0.313  -26.9167  21.0743  22.4737
 B6U  H171  H  HCR6  0   0.311  -26.8461  24.6835  24.8284
 B6U  H211  H  HCR6  0   0.283  -22.0597  24.8728  18.8559
 B6U  H221  H  HCR6  0   0.268  -19.9927  24.9705  20.1945
 B6U  H241  H  HCR6  0   0.267  -22.1917  23.7657  23.6629
 B6U  H251  H  HCH2  0   0.225  -19.6443  25.4909  23.2976
 B6U  H252  H  HCH2  0   0.214  -19.8162  23.7990  23.7414
 B6U  H261  H  HOH1  0   0.461  -17.7967  24.4094  22.6157
 B6U  H291  H  HCR6  0   0.281  -34.0756  20.8976  24.1944
 B6U  H301  H  HCR6  0   0.282  -35.0907  20.8897  21.9496
 B6U  H311  H  HCR6  0   0.282  -33.7335  21.5058  19.9748
 B6U  H321  H  HCR6  0   0.282  -31.3695  22.1268  20.2493
 B6U  F27   F  F     0  -0.302  -24.3873  24.2391  19.7916

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
 B6U  F27  C20   single    1.341  0.020  1.341
 B6U  C21  C20   aromatic  1.380  0.020  1.380
 B6U  C21  C22   aromatic  1.387  0.020  1.387
 B6U  C20  C19   aromatic  1.385  0.020  1.385
 B6U  C22  C23   aromatic  1.393  0.020  1.393
 B6U  C31  C32   aromatic  1.387  0.020  1.387
 B6U  C31  C30   aromatic  1.387  0.020  1.387
 B6U  C32  C1    aromatic  1.390  0.020  1.390
 B6U  F28  C14   single    1.333  0.020  1.333
 B6U  O8   C7    double    1.208  0.020  1.208
 B6U  C19  C15   single    1.475  0.020  1.475
 B6U  C19  C24   aromatic  1.392  0.020  1.392
 B6U  C30  C29   aromatic  1.387  0.020  1.387
 B6U  C23  C24   aromatic  1.389  0.020  1.389
 B6U  C23  C25   single    1.504  0.020  1.504
 B6U  O26  C25   single    1.406  0.020  1.406
 B6U  C14  C15   aromatic  1.389  0.020  1.389
 B6U  C14  C13   aromatic  1.379  0.020  1.379
 B6U  C1   C7    single    1.487  0.020  1.487
 B6U  C1   C2    aromatic  1.408  0.020  1.408
 B6U  C15  C16   aromatic  1.387  0.020  1.387
 B6U  C7   C6    single    1.466  0.020  1.466
 B6U  C13  C12   aromatic  1.384  0.020  1.384
 B6U  C29  C2    aromatic  1.389  0.020  1.389
 B6U  C2   C3    single    1.490  0.020  1.490
 B6U  C16  F18   single    1.333  0.020  1.333
 B6U  C16  C17   aromatic  1.380  0.020  1.380
 B6U  C12  C17   aromatic  1.384  0.020  1.384
 B6U  C12  N9    single    1.418  0.020  1.418
 B6U  C6   N9    aromatic  1.344  0.020  1.344
 B6U  C6   C5    aromatic  1.368  0.020  1.368
 B6U  N9   N10   aromatic  1.333  0.020  1.333
 B6U  C3   C5    single    1.462  0.020  1.462
 B6U  C3   O4    double    1.209  0.020  1.209
 B6U  C5   N11   aromatic  1.347  0.020  1.347
 B6U  N10  N11   aromatic  1.281  0.020  1.281
 B6U  C13  H131  single    0.930  0.020  1.080
 B6U  C17  H171  single    0.930  0.020  1.080
 B6U  C21  H211  single    0.930  0.020  1.080
 B6U  C22  H221  single    0.930  0.020  1.080
 B6U  C24  H241  single    0.930  0.020  1.080
 B6U  C25  H251  single    0.970  0.020  1.090
 B6U  C25  H252  single    0.970  0.020  1.090
 B6U  O26  H261  single    0.850  0.020  0.980
 B6U  C29  H291  single    0.930  0.020  1.080
 B6U  C30  H301  single    0.930  0.020  1.080
 B6U  C31  H311  single    0.930  0.020  1.080
 B6U  C32  H321  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
 B6U  H131  C13  C14   120.61  3.000
 B6U  H131  C13  C12   122.03  3.000
 B6U  C14   C13  C12   117.36  3.000
 B6U  C19   C15  C16   121.82  3.000
 B6U  C16   C15  C14   116.12  3.000
 B6U  C19   C15  C14   122.05  3.000
 B6U  H171  C17  C16   120.87  3.000
 B6U  H171  C17  C12   121.65  3.000
 B6U  C16   C17  C12   117.48  3.000
 B6U  F27   C20  C19   118.69  3.000
 B6U  C19   C20  C21   122.11  3.000
 B6U  F27   C20  C21   119.21  3.000
 B6U  H211  C21  C22   120.94  3.000
 B6U  H211  C21  C20   120.11  3.000
 B6U  C22   C21  C20   118.95  3.000
 B6U  H221  C22  C23   120.38  3.000
 B6U  H221  C22  C21   118.82  3.000
 B6U  C23   C22  C21   120.80  3.000
 B6U  H241  C24  C23   119.61  3.000
 B6U  H241  C24  C19   118.74  3.000
 B6U  C23   C24  C19   121.65  3.000
 B6U  C32   C1   C7    118.02  3.000
 B6U  C7    C1   C2    122.42  3.000
 B6U  C32   C1   C2    119.56  3.000
 B6U  C29   C2   C3    118.31  3.000
 B6U  C3    C2   C1    122.24  3.000
 B6U  C29   C2   C1    119.44  3.000
 B6U  C5    C3   O4    122.61  3.000
 B6U  O4    C3   C2    123.22  3.000
 B6U  C5    C3   C2    114.16  3.000
 B6U  N11   C5   C6    108.85  3.000
 B6U  N11   C5   C3    128.00  3.000
 B6U  C6    C5   C3    123.15  3.000
 B6U  N9    C6   C7    131.45  3.000
 B6U  N9    C6   C5    103.89  3.000
 B6U  C7    C6   C5    124.56  3.000
 B6U  O8    C7   C6    122.91  3.000
 B6U  C6    C7   C1    113.40  3.000
 B6U  O8    C7   C1    123.68  3.000
 B6U  C12   N9   N10   119.46  3.000
 B6U  N10   N9   C6    110.04  3.000
 B6U  C12   N9   C6    130.49  3.000
 B6U  N11   N10  N9    108.88  3.000
 B6U  N10   N11  C5    108.35  3.000
 B6U  N9    C12  C17   118.28  3.000
 B6U  N9    C12  C13   119.39  3.000
 B6U  C17   C12  C13   122.31  3.000
 B6U  F28   C14  C15   118.06  3.000
 B6U  C15   C14  C13   123.45  3.000
 B6U  F28   C14  C13   118.48  3.000
 B6U  F18   C16  C17   118.49  3.000
 B6U  C17   C16  C15   123.28  3.000
 B6U  F18   C16  C15   118.22  3.000
 B6U  C24   C19  C20   117.83  3.000
 B6U  C24   C19  C15   121.17  3.000
 B6U  C20   C19  C15   120.99  3.000
 B6U  C25   C23  C24   119.74  3.000
 B6U  C25   C23  C22   121.57  3.000
 B6U  C24   C23  C22   118.67  3.000
 B6U  H252  C25  H251  106.38  3.000
 B6U  H252  C25  O26   111.82  3.000
 B6U  H251  C25  O26   111.23  3.000
 B6U  H252  C25  C23   109.02  3.000
 B6U  H251  C25  C23   108.56  3.000
 B6U  O26   C25  C23   109.73  3.000
 B6U  H261  O26  C25   108.06  3.000
 B6U  H291  C29  C30   119.87  3.000
 B6U  H291  C29  C2    119.64  3.000
 B6U  C30   C29  C2    120.48  3.000
 B6U  H301  C30  C31   120.13  3.000
 B6U  H301  C30  C29   119.81  3.000
 B6U  C31   C30  C29   120.06  3.000
 B6U  H311  C31  C32   119.74  3.000
 B6U  H311  C31  C30   120.21  3.000
 B6U  C32   C31  C30   120.05  3.000
 B6U  H321  C32  C31   119.73  3.000
 B6U  H321  C32  C1    119.86  3.000
 B6U  C31   C32  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
 B6U  CONST_01  C19   C15  C14  C13  180.00   0.0  0
 B6U  CONST_02  C16   C15  C14  C13    0.00   0.0  0
 B6U  CONST_03  C16   C17  C12  C13    0.00   0.0  0
 B6U  CONST_06  C21   C20  C19  C15  180.00   0.0  0
 B6U  CONST_07  C23   C24  C19  C15  180.00   0.0  0
 B6U  CONST_08  C12   C13  C14  C15    0.00   0.0  0
 B6U  CONST_09  C12   C17  C16  C15    0.00   0.0  0
 B6U  CONST_10  C19   C15  C16  C17  180.00   0.0  0
 B6U  CONST_11  C14   C15  C16  C17    0.00   0.0  0
 B6U  CONST_12  C14   C13  C12  C17    0.00   0.0  0
 B6U  CONST_15  C23   C22  C21  C20    0.00   0.0  0
 B6U  CONST_18  C23   C24  C19  C20    0.00   0.0  0
 B6U  CONST_19  C24   C19  C20  C21    0.00   0.0  0
 B6U  CONST_20  C24   C23  C22  C21    0.00   0.0  0
 B6U  CONST_21  C19   C20  C21  C22    0.00   0.0  0
 B6U  CONST_22  C19   C24  C23  C22    0.00   0.0  0
 B6U  CONST_25  C30   C31  C32  C1     0.00   0.0  0
 B6U  CONST_26  C30   C29  C2   C1     0.00   0.0  0
 B6U  CONST_27  C31   C32  C1   C2     0.00   0.0  0
 B6U  CONST_28  C31   C30  C29  C2     0.00   0.0  0
 B6U  CONST_29  C12   N9   C6   C5   180.00   0.0  0
 B6U  CONST_30  N10   N9   C6   C5     0.00   0.0  0
 B6U  CONST_31  N9    N10  N11  C5     0.00   0.0  0
 B6U  CONST_32  N11   N10  N9   C6     0.00   0.0  0
 B6U  CONST_33  N10   N11  C5   C6     0.00   0.0  0
 B6U  CONST_34  C14   C13  C12  N9   180.00   0.0  0
 B6U  CONST_35  C16   C17  C12  N9   180.00   0.0  0
 B6U  CONST_36  N11   C5   C6   N9     0.00   0.0  0
 B6U  CONST_37  C12   N9   N10  N11  180.00   0.0  0
 B6U  CONST_38  C32   C31  C30  C29    0.00   0.0  0
 B6U  CONST_39  C32   C1   C2   C29    0.00   0.0  0
 B6U  CONST_40  C12   N9   C6   C7     0.00   0.0  0
 B6U  CONST_41  F27   C20  C19  C15    0.00   0.0  0
 B6U  CONST_42  C25   C23  C22  C21  180.00   0.0  0
 B6U  CONST_43  F27   C20  C21  C22  180.00   0.0  0
 B6U  CONST_44  F27   C20  C19  C24  180.00   0.0  0
 B6U  CONST_45  F28   C14  C13  C12  180.00   0.0  0
 B6U  CONST_46  F18   C16  C17  C12  180.00   0.0  0
 B6U  CONST_47  F18   C16  C15  C14  180.00   0.0  0
 B6U  CONST_48  F28   C14  C15  C16  180.00   0.0  0
 B6U  CONST_49  C19   C15  C16  F18    0.00   0.0  0
 B6U  CONST_50  F28   C14  C15  C19    0.00   0.0  0
 B6U  CONST_51  C25   C23  C24  C19  180.00   0.0  0
 B6U  CONST_52  H171  C17  C12  C13  180.00   0.0  0
 B6U  CONST_53  H241  C24  C19  C15    0.00   0.0  0
 B6U  CONST_54  H131  C13  C14  C15  180.00   0.0  0
 B6U  CONST_55  H221  C22  C21  C20  180.00   0.0  0
 B6U  CONST_56  H311  C31  C32  C1   180.00   0.0  0
 B6U  CONST_57  H291  C29  C2   C1   180.00   0.0  0
 B6U  CONST_58  H321  C32  C1   C2   180.00   0.0  0
 B6U  CONST_59  H301  C30  C29  C2   180.00   0.0  0
 B6U  CONST_60  H211  C21  C20  C19  180.00   0.0  0
 B6U  Var_01    O26   C25  C23  C22  -31.92  30.0  2

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
 B6U  plan-1  C15   0.020
 B6U  plan-1  C20   0.020
 B6U  plan-1  C21   0.020
 B6U  plan-1  C22   0.020
 B6U  plan-1  C24   0.020
 B6U  plan-1  C19   0.020
 B6U  plan-1  C23   0.020
 B6U  plan-1  C25   0.020
 B6U  plan-1  H211  0.020
 B6U  plan-1  H221  0.020
 B6U  plan-1  H241  0.020
 B6U  plan-1  F27   0.020
 B6U  plan-2  C13   0.020
 B6U  plan-2  C15   0.020
 B6U  plan-2  C17   0.020
 B6U  plan-2  N9    0.020
 B6U  plan-2  C12   0.020
 B6U  plan-2  C14   0.020
 B6U  plan-2  C16   0.020
 B6U  plan-2  F18   0.020
 B6U  plan-2  C19   0.020
 B6U  plan-2  F28   0.020
 B6U  plan-2  H131  0.020
 B6U  plan-2  H171  0.020
 B6U  plan-3  C1    0.020
 B6U  plan-3  C2    0.020
 B6U  plan-3  C3    0.020
 B6U  plan-3  O4    0.020
 B6U  plan-3  C5    0.020
 B6U  plan-3  C6    0.020
 B6U  plan-3  C7    0.020
 B6U  plan-3  O8    0.020
 B6U  plan-3  N9    0.020
 B6U  plan-3  N10   0.020
 B6U  plan-3  N11   0.020
 B6U  plan-3  C12   0.020
 B6U  plan-3  C29   0.020
 B6U  plan-3  C30   0.020
 B6U  plan-3  C31   0.020
 B6U  plan-3  C32   0.020
 B6U  plan-3  H291  0.020
 B6U  plan-3  H301  0.020
 B6U  plan-3  H311  0.020
 B6U  plan-3  H321  0.020

