# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:23:55 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: [4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2ccc(Nc3ccc(C[NH+](C)C)cc3)c(OC)c2F
#
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
 F8Q  F8Q  '[4-[[3-fluoranyl-2-methoxy-4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium'  ligand  54  28  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F8Q
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
 F8Q  F17  F  F     0  -0.301  -2.8024   2.3104  -0.8378
 F8Q  C12  C  CR6   0   0.493  -1.9767   1.5136  -0.1456
 F8Q  C7   C  CR6   0  -0.167  -2.4623   0.3332   0.3975
 F8Q  C6   C  CR6   0   0.117  -3.8735  -0.0791   0.2597
 F8Q  C5   C  CR16  0  -0.400  -4.1619  -1.3718  -0.1588
 F8Q  C4   C  CR6   0   0.404  -5.4818  -1.8112  -0.2743
 F8Q  O13  O  O2    0  -0.473  -5.6452  -3.0803  -0.6935
 F8Q  C14  C  CH3   0  -0.436  -6.9596  -3.5764  -0.8500
 F8Q  C3   C  CR16  0  -0.393  -6.5256  -0.9433   0.0331
 F8Q  C2   C  CR16  0  -0.228  -6.2303   0.3482   0.4564
 F8Q  C1   C  CR16  0  -0.322  -4.9243   0.7890   0.5710
 F8Q  C11  C  CR6   0   0.118  -0.6500   1.9080  -0.0511
 F8Q  O15  O  O2    0  -0.488  -0.2226   3.0592  -0.6282
 F8Q  C16  C  CH3   0  -0.419  -0.5266   4.2481   0.1019
 F8Q  C10  C  CR6   0   0.290   0.2653   1.0813   0.6171
 F8Q  C9   C  CR16  0  -0.333  -0.2054  -0.1054   1.1838
 F8Q  C8   C  CR16  0  -0.298  -1.5338  -0.4661   1.0641
 F8Q  N18  N  NH1   0  -0.788   1.5805   1.4956   0.7145
 F8Q  C19  C  CR6   0   0.362   2.7194   0.7149   0.7212
 F8Q  C24  C  CR16  0  -0.312   2.7383  -0.6286   0.3308
 F8Q  C23  C  CR16  0  -0.279   3.9239  -1.3410   0.3462
 F8Q  C22  C  CR6   0   0.058   5.1255  -0.7470   0.7213
 F8Q  C21  C  CR16  0  -0.272   5.1059   0.5945   1.0948
 F8Q  C20  C  CR16  0  -0.335   3.9264   1.3136   1.1041
 F8Q  C25  C  CH2   0  -0.400   6.3964  -1.5321   0.6986
 F8Q  N26  N  NT1   1  -0.504   6.9191  -1.7192  -0.7014
 F8Q  C28  C  CH3   0  -0.539   7.2904  -0.4348  -1.3431
 F8Q  C27  C  CH3   0  -0.539   8.0520  -2.6752  -0.7195
 F8Q  H1   H  HCR6  0   0.260  -3.3587  -2.0536  -0.4134
 F8Q  H2   H  HCH3  0   0.259  -6.8630  -4.5978  -1.2096
 F8Q  H3   H  HCH3  0   0.228  -7.5084  -3.5885   0.0954
 F8Q  H4   H  HCH3  0   0.228  -7.5306  -2.9989  -1.5818
 F8Q  H5   H  HCR6  0   0.280  -7.5599  -1.2479  -0.0474
 F8Q  H6   H  HCR6  0   0.260  -7.0447   1.0166   0.7043
 F8Q  H7   H  HCR6  0   0.249  -4.7242   1.7903   0.9270
 F8Q  H8   H  HCH3  0   0.235  -1.6007   4.4342   0.1476
 F8Q  H9   H  HCH3  0   0.228  -0.1335   4.2017   1.1202
 F8Q  H10  H  HCH3  0   0.249  -0.0484   5.0717  -0.4232
 F8Q  H11  H  HCR6  0   0.286   0.4622  -0.7388   1.7509
 F8Q  H12  H  HCR6  0   0.267  -1.8687  -1.3860   1.5255
 F8Q  H13  H  HNH1  0   0.407   1.7406   2.4852   0.6137
 F8Q  H14  H  HCR6  0   0.285   1.8375  -1.1227  -0.0033
 F8Q  H15  H  HCR6  0   0.265   3.9049  -2.3837   0.0494
 F8Q  H16  H  HCR6  0   0.266   6.0245   1.0856   1.3935
 F8Q  H17  H  HCR6  0   0.272   3.9350   2.3520   1.4107
 F8Q  H18  H  HCH2  0   0.313   7.1928  -1.0452   1.2628
 F8Q  H19  H  HCH2  0   0.317   6.2541  -2.5343   1.1026
 F8Q  H20  H  HNT1  0   0.468   6.1672  -2.1327  -1.2555
 F8Q  H21  H  HCH3  0   0.287   8.1004   0.0144  -0.7751
 F8Q  H22  H  HCH3  0   0.299   7.6126  -0.6332  -2.3608
 F8Q  H23  H  HCH3  0   0.296   6.4297   0.2258  -1.3533
 F8Q  H24  H  HCH3  0   0.294   7.7251  -3.6184  -0.2939
 F8Q  H25  H  HCH3  0   0.296   8.3721  -2.8229  -1.7458
 F8Q  H26  H  HCH3  0   0.290   8.8669  -2.2624  -0.1325

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
 F8Q  C14  O13  single    1.414  0.020  1.414
 F8Q  C3   C2   aromatic  1.391  0.020  1.391
 F8Q  C3   C4   aromatic  1.392  0.020  1.392
 F8Q  O13  C4   single    1.346  0.020  1.346
 F8Q  C2   C1   aromatic  1.383  0.020  1.383
 F8Q  C4   C5   aromatic  1.396  0.020  1.396
 F8Q  C1   C6   aromatic  1.398  0.020  1.398
 F8Q  C5   C6   aromatic  1.389  0.020  1.389
 F8Q  C6   C7   single    1.477  0.020  1.477
 F8Q  C8   C7   aromatic  1.395  0.020  1.395
 F8Q  C8   C9   aromatic  1.382  0.020  1.382
 F8Q  C7   C12  aromatic  1.387  0.020  1.387
 F8Q  C9   C10  aromatic  1.397  0.020  1.397
 F8Q  C12  F17  single    1.340  0.020  1.340
 F8Q  C12  C11  aromatic  1.387  0.020  1.387
 F8Q  C23  C24  aromatic  1.383  0.020  1.383
 F8Q  C23  C22  aromatic  1.392  0.020  1.392
 F8Q  C25  C22  single    1.494  0.020  1.494
 F8Q  C25  N26  single    1.506  0.020  1.506
 F8Q  C24  C19  aromatic  1.399  0.020  1.399
 F8Q  C10  C11  aromatic  1.403  0.020  1.403
 F8Q  C10  N18  single    1.382  0.020  1.382
 F8Q  C22  C21  aromatic  1.393  0.020  1.393
 F8Q  C11  O15  single    1.357  0.020  1.357
 F8Q  C28  N26  single    1.483  0.020  1.483
 F8Q  N26  C27  single    1.483  0.020  1.483
 F8Q  C19  N18  single    1.381  0.020  1.381
 F8Q  C19  C20  aromatic  1.401  0.020  1.401
 F8Q  C21  C20  aromatic  1.381  0.020  1.381
 F8Q  O15  C16  single    1.428  0.020  1.428
 F8Q  C5   H1   single    0.930  0.020  1.080
 F8Q  C14  H2   single    0.970  0.020  1.090
 F8Q  C14  H3   single    0.970  0.020  1.090
 F8Q  C14  H4   single    0.970  0.020  1.090
 F8Q  C3   H5   single    0.930  0.020  1.080
 F8Q  C2   H6   single    0.930  0.020  1.080
 F8Q  C1   H7   single    0.930  0.020  1.080
 F8Q  C16  H8   single    0.970  0.020  1.090
 F8Q  C16  H9   single    0.970  0.020  1.090
 F8Q  C16  H10  single    0.970  0.020  1.090
 F8Q  C9   H11  single    0.930  0.020  1.080
 F8Q  C8   H12  single    0.930  0.020  1.080
 F8Q  N18  H13  single    0.860  0.020  1.020
 F8Q  C24  H14  single    0.930  0.020  1.080
 F8Q  C23  H15  single    0.930  0.020  1.080
 F8Q  C21  H16  single    0.930  0.020  1.080
 F8Q  C20  H17  single    0.930  0.020  1.080
 F8Q  C25  H18  single    0.970  0.020  1.090
 F8Q  C25  H19  single    0.970  0.020  1.090
 F8Q  N26  H20  single    0.890  0.020  1.040
 F8Q  C28  H21  single    0.970  0.020  1.090
 F8Q  C28  H22  single    0.970  0.020  1.090
 F8Q  C28  H23  single    0.970  0.020  1.090
 F8Q  C27  H24  single    0.970  0.020  1.090
 F8Q  C27  H25  single    0.970  0.020  1.090
 F8Q  C27  H26  single    0.970  0.020  1.090

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
 F8Q  C11  C12  C7   123.37  3.000
 F8Q  C11  C12  F17  117.09  3.000
 F8Q  C7   C12  F17  119.50  3.000
 F8Q  C8   C7   C6   121.38  3.000
 F8Q  C8   C7   C12  116.21  3.000
 F8Q  C6   C7   C12  122.39  3.000
 F8Q  C1   C6   C5   119.26  3.000
 F8Q  C5   C6   C7   119.11  3.000
 F8Q  C1   C6   C7   121.61  3.000
 F8Q  H1   C5   C4   118.90  3.000
 F8Q  H1   C5   C6   120.15  3.000
 F8Q  C4   C5   C6   120.95  3.000
 F8Q  C3   C4   O13  124.44  3.000
 F8Q  O13  C4   C5   115.92  3.000
 F8Q  C3   C4   C5   119.64  3.000
 F8Q  C14  O13  C4   118.56  3.000
 F8Q  H4   C14  H3   108.82  3.000
 F8Q  H4   C14  H2   108.74  3.000
 F8Q  H3   C14  H2   108.68  3.000
 F8Q  H4   C14  O13  111.98  3.000
 F8Q  H3   C14  O13  112.02  3.000
 F8Q  H2   C14  O13  106.48  3.000
 F8Q  H5   C3   C2   119.17  3.000
 F8Q  H5   C3   C4   121.69  3.000
 F8Q  C2   C3   C4   119.14  3.000
 F8Q  H6   C2   C1   119.65  3.000
 F8Q  H6   C2   C3   118.91  3.000
 F8Q  C1   C2   C3   121.45  3.000
 F8Q  H7   C1   C2   119.81  3.000
 F8Q  H7   C1   C6   120.61  3.000
 F8Q  C2   C1   C6   119.56  3.000
 F8Q  C10  C11  O15  119.81  3.000
 F8Q  O15  C11  C12  120.90  3.000
 F8Q  C10  C11  C12  119.27  3.000
 F8Q  C16  O15  C11  114.95  3.000
 F8Q  H10  C16  H9   108.91  3.000
 F8Q  H10  C16  H8   108.90  3.000
 F8Q  H9   C16  H8   108.82  3.000
 F8Q  H10  C16  O15  106.86  3.000
 F8Q  H9   C16  O15  111.38  3.000
 F8Q  H8   C16  O15  111.90  3.000
 F8Q  N18  C10  C9   123.14  3.000
 F8Q  N18  C10  C11  118.54  3.000
 F8Q  C9   C10  C11  118.30  3.000
 F8Q  H11  C9   C8   119.10  3.000
 F8Q  H11  C9   C10  120.17  3.000
 F8Q  C8   C9   C10  120.70  3.000
 F8Q  H12  C8   C9   118.84  3.000
 F8Q  H12  C8   C7   119.01  3.000
 F8Q  C9   C8   C7   122.13  3.000
 F8Q  H13  N18  C19  115.13  3.000
 F8Q  H13  N18  C10  116.01  3.000
 F8Q  C19  N18  C10  128.00  3.000
 F8Q  C20  C19  C24  118.37  3.000
 F8Q  C20  C19  N18  118.06  3.000
 F8Q  C24  C19  N18  123.55  3.000
 F8Q  H14  C24  C23  118.85  3.000
 F8Q  H14  C24  C19  120.95  3.000
 F8Q  C23  C24  C19  120.19  3.000
 F8Q  H15  C23  C22  119.95  3.000
 F8Q  H15  C23  C24  118.50  3.000
 F8Q  C22  C23  C24  121.55  3.000
 F8Q  C25  C22  C21  121.48  3.000
 F8Q  C21  C22  C23  118.11  3.000
 F8Q  C25  C22  C23  120.40  3.000
 F8Q  H16  C21  C20  119.08  3.000
 F8Q  H16  C21  C22  119.90  3.000
 F8Q  C20  C21  C22  121.01  3.000
 F8Q  H17  C20  C21  119.63  3.000
 F8Q  H17  C20  C19  119.62  3.000
 F8Q  C21  C20  C19  120.76  3.000
 F8Q  H19  C25  H18  108.31  3.000
 F8Q  H19  C25  N26  106.00  3.000
 F8Q  H18  C25  N26  106.43  3.000
 F8Q  H19  C25  C22  111.50  3.000
 F8Q  H18  C25  C22  112.25  3.000
 F8Q  N26  C25  C22  112.00  3.000
 F8Q  H20  N26  C27  107.15  3.000
 F8Q  H20  N26  C28  107.47  3.000
 F8Q  C27  N26  C28  111.22  3.000
 F8Q  H20  N26  C25  107.41  3.000
 F8Q  C27  N26  C25  110.90  3.000
 F8Q  C28  N26  C25  112.43  3.000
 F8Q  H23  C28  H22  109.75  3.000
 F8Q  H23  C28  H21  110.15  3.000
 F8Q  H22  C28  H21  110.14  3.000
 F8Q  H23  C28  N26  109.43  3.000
 F8Q  H22  C28  N26  108.76  3.000
 F8Q  H21  C28  N26  108.57  3.000
 F8Q  H26  C27  H25  109.98  3.000
 F8Q  H26  C27  H24  110.15  3.000
 F8Q  H25  C27  H24  109.97  3.000
 F8Q  H26  C27  N26  108.77  3.000
 F8Q  H25  C27  N26  108.95  3.000
 F8Q  H24  C27  N26  108.99  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
 F8Q  CONST_03  C9   C8   C7   C12     0.00   0.0  0
 F8Q  CONST_04  C9   C10  C11  C12     0.00   0.0  0
 F8Q  CONST_05  C2   C1   C6   C7    180.00   0.0  0
 F8Q  CONST_06  C4   C5   C6   C7    180.00   0.0  0
 F8Q  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 F8Q  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 F8Q  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 F8Q  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 F8Q  CONST_11  C9   C8   C7   C6    180.00   0.0  0
 F8Q  CONST_12  C11  C12  C7   C6    180.00   0.0  0
 F8Q  CONST_13  C2   C3   C4   C5      0.00   0.0  0
 F8Q  CONST_14  C2   C1   C6   C5      0.00   0.0  0
 F8Q  CONST_16  C1   C2   C3   C4      0.00   0.0  0
 F8Q  CONST_17  C1   C6   C5   C4      0.00   0.0  0
 F8Q  CONST_19  C8   C7   C12  C11     0.00   0.0  0
 F8Q  CONST_20  C8   C9   C10  C11     0.00   0.0  0
 F8Q  CONST_21  C22  C23  C24  C19     0.00   0.0  0
 F8Q  CONST_22  C22  C21  C20  C19     0.00   0.0  0
 F8Q  CONST_23  C21  C22  C23  C24     0.00   0.0  0
 F8Q  CONST_24  C21  C20  C19  C24     0.00   0.0  0
 F8Q  CONST_25  C20  C19  C24  C23     0.00   0.0  0
 F8Q  CONST_26  C20  C21  C22  C23     0.00   0.0  0
 F8Q  CONST_27  C6   C7   C12  F17     0.00   0.0  0
 F8Q  CONST_28  C8   C7   C12  F17   180.00   0.0  0
 F8Q  CONST_29  C10  C11  C12  F17   180.00   0.0  0
 F8Q  CONST_30  N18  C10  C11  C12   180.00   0.0  0
 F8Q  CONST_31  O15  C11  C12  C7    180.00   0.0  0
 F8Q  CONST_32  O13  C4   C5   C6    180.00   0.0  0
 F8Q  CONST_33  C2   C3   C4   O13   180.00   0.0  0
 F8Q  CONST_34  C9   C10  C11  O15   180.00   0.0  0
 F8Q  CONST_35  N18  C10  C9   C8    180.00   0.0  0
 F8Q  CONST_36  C23  C24  C19  N18   180.00   0.0  0
 F8Q  CONST_37  C21  C20  C19  N18   180.00   0.0  0
 F8Q  CONST_38  C25  C22  C23  C24   180.00   0.0  0
 F8Q  CONST_39  C25  C22  C21  C20   180.00   0.0  0
 F8Q  CONST_40  H12  C8   C7   C12   180.00   0.0  0
 F8Q  CONST_41  H7   C1   C6   C7      0.00   0.0  0
 F8Q  CONST_42  H1   C5   C6   C7      0.00   0.0  0
 F8Q  CONST_43  H11  C9   C8   C7    180.00   0.0  0
 F8Q  CONST_44  H6   C2   C1   C6    180.00   0.0  0
 F8Q  CONST_45  H5   C3   C4   C5    180.00   0.0  0
 F8Q  CONST_46  H15  C23  C24  C19   180.00   0.0  0
 F8Q  CONST_47  H16  C21  C20  C19   180.00   0.0  0
 F8Q  CONST_48  H17  C20  C19  C24   180.00   0.0  0
 F8Q  CONST_49  H14  C24  C23  C22   180.00   0.0  0
 F8Q  Var_01    C19  N18  C10  C11  -146.85  30.0  2
 F8Q  Var_02    C24  C19  N18  C10    14.85  30.0  3
 F8Q  Var_03    C3   C4   O13  C14     0.66  30.0  2
 F8Q  Var_04    C10  C11  O15  C16  -102.95  30.0  2
 F8Q  Var_05    N26  C25  C22  C23    76.00  30.0  2
 F8Q  Var_06    C28  N26  C25  C22    63.79  30.0  3
 F8Q  Var_07    H2   C14  O13  C4    178.91  30.0  3
 F8Q  Var_08    H8   C16  O15  C11   -66.12  30.0  3
 F8Q  Var_09    H21  C28  N26  C25    62.83  30.0  3
 F8Q  Var_10    H24  C27  N26  C25    57.30  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
 F8Q  plan-1  C7   0.020
 F8Q  plan-1  C6   0.020
 F8Q  plan-1  C5   0.020
 F8Q  plan-1  C4   0.020
 F8Q  plan-1  O13  0.020
 F8Q  plan-1  C3   0.020
 F8Q  plan-1  C2   0.020
 F8Q  plan-1  C1   0.020
 F8Q  plan-1  H1   0.020
 F8Q  plan-1  H5   0.020
 F8Q  plan-1  H6   0.020
 F8Q  plan-1  H7   0.020
 F8Q  plan-2  F17  0.020
 F8Q  plan-2  C12  0.020
 F8Q  plan-2  C7   0.020
 F8Q  plan-2  C6   0.020
 F8Q  plan-2  C11  0.020
 F8Q  plan-2  O15  0.020
 F8Q  plan-2  C10  0.020
 F8Q  plan-2  C9   0.020
 F8Q  plan-2  C8   0.020
 F8Q  plan-2  N18  0.020
 F8Q  plan-2  H11  0.020
 F8Q  plan-2  H12  0.020
 F8Q  plan-3  N18  0.020
 F8Q  plan-3  C19  0.020
 F8Q  plan-3  C24  0.020
 F8Q  plan-3  C23  0.020
 F8Q  plan-3  C22  0.020
 F8Q  plan-3  C21  0.020
 F8Q  plan-3  C20  0.020
 F8Q  plan-3  C25  0.020
 F8Q  plan-3  H14  0.020
 F8Q  plan-3  H15  0.020
 F8Q  plan-3  H16  0.020
 F8Q  plan-3  H17  0.020

