# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:01:50 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: [4-[[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)cc2
#
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
 F8T  F8T  '[4-[[4-(3-methoxyphenyl)phenyl]amino]phenyl]methyl-dimethyl-azanium'  ligand  50  25  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F8T
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
 F8T  C1   C  CR16  0  -0.341   5.1089   1.5511  -0.0404
 F8T  C2   C  CR16  0  -0.226   6.4532   1.2264  -0.0294
 F8T  C3   C  CR16  0  -0.397   6.8793  -0.0971  -0.0029
 F8T  C4   C  CR6   0   0.407   5.9262  -1.1123   0.0116
 F8T  C5   C  CR16  0  -0.421   4.5688  -0.7888  -0.0032
 F8T  C6   C  CR6   0   0.116   4.1460   0.5357  -0.0264
 F8T  C7   C  CR6   0   0.067   2.7067   0.8597  -0.0362
 F8T  C8   C  CR16  0  -0.300   2.2175   1.9624  -0.7390
 F8T  C9   C  CR16  0  -0.330   0.8681   2.2601  -0.7654
 F8T  C10  C  CR6   0   0.353  -0.0538   1.4714  -0.0701
 F8T  C11  C  CR16  0  -0.311   0.4292   0.3827   0.6605
 F8T  C12  C  CR16  0  -0.305   1.7807   0.0841   0.6618
 F8T  O13  O  O2    0  -0.473   6.2175  -2.4274   0.0285
 F8T  C14  C  CH3   0  -0.436   7.5761  -2.8170   0.0242
 F8T  N15  N  NH1   0  -0.798  -1.3894   1.8415  -0.0900
 F8T  C16  C  CR6   0   0.370  -2.5072   1.0569   0.0937
 F8T  C17  C  CR16  0  -0.337  -3.7123   1.6846   0.4390
 F8T  C18  C  CR16  0  -0.275  -4.8661   0.9481   0.6171
 F8T  C19  C  CR6   0   0.059  -4.8673  -0.4373   0.4611
 F8T  C20  C  CR16  0  -0.275  -3.6736  -1.0569   0.1064
 F8T  C21  C  CR16  0  -0.320  -2.5105  -0.3311  -0.0846
 F8T  C22  C  CH2   0  -0.402  -6.1175  -1.2249   0.6789
 F8T  N23  N  NT1   1  -0.502  -7.0559  -1.1634  -0.4968
 F8T  C24  C  CH3   0  -0.539  -6.4643  -1.7257  -1.7335
 F8T  C25  C  CH3   0  -0.539  -8.3457  -1.8196  -0.1704
 F8T  H1   H  HCR6  0   0.249   4.8074   2.5906  -0.0375
 F8T  H2   H  HCR6  0   0.260   7.1946   2.0148  -0.0328
 F8T  H3   H  HCR6  0   0.278   7.9397  -0.3092   0.0058
 F8T  H4   H  HCR6  0   0.257   3.8449  -1.5947  -0.0198
 F8T  H5   H  HCR6  0   0.255   2.8969   2.5872  -1.3051
 F8T  H6   H  HCR6  0   0.266   0.5204   3.1122  -1.3371
 F8T  H7   H  HCR6  0   0.279  -0.2382  -0.2196   1.2610
 F8T  H8   H  HCR6  0   0.255   2.1189  -0.7578   1.2532
 F8T  H9   H  HCH3  0   0.259   7.5869  -3.9041   0.0308
 F8T  H10  H  HCH3  0   0.228   8.0988  -2.4655  -0.8692
 F8T  H11  H  HCH3  0   0.228   8.1077  -2.4552   0.9083
 F8T  H12  H  HNH1  0   0.404  -1.5658   2.8179  -0.2661
 F8T  H13  H  HCR6  0   0.270  -3.7355   2.7582   0.5815
 F8T  H14  H  HCR6  0   0.263  -5.7761   1.4633   0.9029
 F8T  H15  H  HCR6  0   0.265  -3.6426  -2.1314  -0.0303
 F8T  H16  H  HCR6  0   0.282  -1.6151  -0.8517  -0.3927
 F8T  H17  H  HCH2  0   0.314  -5.9121  -2.2809   0.8513
 F8T  H18  H  HCH2  0   0.316  -6.6829  -0.8445   1.5287
 F8T  H19  H  HNT1  0   0.468  -7.2590  -0.1788  -0.6762
 F8T  H20  H  HCH3  0   0.297  -5.5782  -1.1607  -2.0032
 F8T  H21  H  HCH3  0   0.287  -6.2054  -2.7665  -1.5587
 F8T  H22  H  HCH3  0   0.298  -7.1971  -1.6542  -2.5313
 F8T  H23  H  HCH3  0   0.294  -8.7774  -1.3342   0.6998
 F8T  H24  H  HCH3  0   0.296  -9.0150  -1.7212  -1.0191
 F8T  H25  H  HCH3  0   0.290  -8.1633  -2.8695   0.0396

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
 F8T  C3   C2   aromatic  1.391  0.020  1.391
 F8T  C3   C4   aromatic  1.393  0.020  1.393
 F8T  O13  C14  single    1.413  0.020  1.413
 F8T  O13  C4   single    1.347  0.020  1.347
 F8T  C2   C1   aromatic  1.383  0.020  1.383
 F8T  C4   C5   aromatic  1.395  0.020  1.395
 F8T  C1   C6   aromatic  1.399  0.020  1.399
 F8T  C5   C6   aromatic  1.391  0.020  1.391
 F8T  C6   C7   single    1.475  0.020  1.475
 F8T  C12  C7   aromatic  1.395  0.020  1.395
 F8T  C12  C11  aromatic  1.384  0.020  1.384
 F8T  C7   C8   aromatic  1.396  0.020  1.396
 F8T  C11  C10  aromatic  1.397  0.020  1.397
 F8T  C8   C9   aromatic  1.382  0.020  1.382
 F8T  C10  C9   aromatic  1.398  0.020  1.398
 F8T  C10  N15  single    1.386  0.020  1.386
 F8T  C21  C20  aromatic  1.384  0.020  1.384
 F8T  C21  C16  aromatic  1.399  0.020  1.399
 F8T  C20  C19  aromatic  1.391  0.020  1.391
 F8T  C16  N15  single    1.378  0.020  1.378
 F8T  C16  C17  aromatic  1.402  0.020  1.402
 F8T  C22  C19  single    1.494  0.020  1.494
 F8T  C22  N23  single    1.506  0.020  1.506
 F8T  C19  C18  aromatic  1.394  0.020  1.394
 F8T  C17  C18  aromatic  1.380  0.020  1.380
 F8T  C25  N23  single    1.484  0.020  1.484
 F8T  N23  C24  single    1.482  0.020  1.482
 F8T  C1   H1   single    0.930  0.020  1.080
 F8T  C2   H2   single    0.930  0.020  1.080
 F8T  C3   H3   single    0.930  0.020  1.080
 F8T  C5   H4   single    0.930  0.020  1.080
 F8T  C8   H5   single    0.930  0.020  1.080
 F8T  C9   H6   single    0.930  0.020  1.080
 F8T  C11  H7   single    0.930  0.020  1.080
 F8T  C12  H8   single    0.930  0.020  1.080
 F8T  C14  H9   single    0.970  0.020  1.090
 F8T  C14  H10  single    0.970  0.020  1.090
 F8T  C14  H11  single    0.970  0.020  1.090
 F8T  N15  H12  single    0.860  0.020  1.020
 F8T  C17  H13  single    0.930  0.020  1.080
 F8T  C18  H14  single    0.930  0.020  1.080
 F8T  C20  H15  single    0.930  0.020  1.080
 F8T  C21  H16  single    0.930  0.020  1.080
 F8T  C22  H17  single    0.970  0.020  1.090
 F8T  C22  H18  single    0.970  0.020  1.090
 F8T  N23  H19  single    0.890  0.020  1.040
 F8T  C24  H20  single    0.970  0.020  1.090
 F8T  C24  H21  single    0.970  0.020  1.090
 F8T  C24  H22  single    0.970  0.020  1.090
 F8T  C25  H23  single    0.970  0.020  1.090
 F8T  C25  H24  single    0.970  0.020  1.090
 F8T  C25  H25  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
 F8T  H1   C1   C6   120.34  3.000
 F8T  H1   C1   C2   119.75  3.000
 F8T  C6   C1   C2   119.90  3.000
 F8T  H2   C2   C3   118.91  3.000
 F8T  H2   C2   C1   119.66  3.000
 F8T  C3   C2   C1   121.42  3.000
 F8T  H3   C3   C4   121.87  3.000
 F8T  H3   C3   C2   119.16  3.000
 F8T  C4   C3   C2   118.97  3.000
 F8T  O13  C4   C5   115.90  3.000
 F8T  C5   C4   C3   119.77  3.000
 F8T  O13  C4   C3   124.32  3.000
 F8T  H4   C5   C6   120.33  3.000
 F8T  H4   C5   C4   118.53  3.000
 F8T  C6   C5   C4   121.12  3.000
 F8T  C7   C6   C5   120.40  3.000
 F8T  C7   C6   C1   120.78  3.000
 F8T  C5   C6   C1   118.82  3.000
 F8T  C12  C7   C8   117.29  3.000
 F8T  C8   C7   C6   121.24  3.000
 F8T  C12  C7   C6   121.47  3.000
 F8T  H5   C8   C9   118.58  3.000
 F8T  H5   C8   C7   119.94  3.000
 F8T  C9   C8   C7   121.46  3.000
 F8T  H6   C9   C10  119.63  3.000
 F8T  H6   C9   C8   119.53  3.000
 F8T  C10  C9   C8   120.84  3.000
 F8T  N15  C10  C11  123.27  3.000
 F8T  N15  C10  C9   118.53  3.000
 F8T  C11  C10  C9   118.14  3.000
 F8T  H7   C11  C12  118.82  3.000
 F8T  H7   C11  C10  120.74  3.000
 F8T  C12  C11  C10  120.40  3.000
 F8T  H8   C12  C11  118.24  3.000
 F8T  H8   C12  C7   119.88  3.000
 F8T  C11  C12  C7   121.85  3.000
 F8T  C14  O13  C4   118.49  3.000
 F8T  H11  C14  H10  108.79  3.000
 F8T  H11  C14  H9   108.73  3.000
 F8T  H10  C14  H9   108.76  3.000
 F8T  H11  C14  O13  111.95  3.000
 F8T  H10  C14  O13  111.93  3.000
 F8T  H9   C14  O13  106.57  3.000
 F8T  H12  N15  C16  115.66  3.000
 F8T  H12  N15  C10  115.46  3.000
 F8T  C16  N15  C10  128.88  3.000
 F8T  C21  C16  C17  118.26  3.000
 F8T  C17  C16  N15  118.37  3.000
 F8T  C21  C16  N15  123.35  3.000
 F8T  H13  C17  C18  119.60  3.000
 F8T  H13  C17  C16  119.64  3.000
 F8T  C18  C17  C16  120.75  3.000
 F8T  H14  C18  C19  120.07  3.000
 F8T  H14  C18  C17  118.82  3.000
 F8T  C19  C18  C17  121.10  3.000
 F8T  C22  C19  C20  121.38  3.000
 F8T  C22  C19  C18  120.56  3.000
 F8T  C20  C19  C18  118.06  3.000
 F8T  H15  C20  C21  118.59  3.000
 F8T  H15  C20  C19  119.90  3.000
 F8T  C21  C20  C19  121.52  3.000
 F8T  H16  C21  C20  118.88  3.000
 F8T  H16  C21  C16  120.81  3.000
 F8T  C20  C21  C16  120.30  3.000
 F8T  H18  C22  H17  108.24  3.000
 F8T  H18  C22  N23  105.75  3.000
 F8T  H17  C22  N23  106.30  3.000
 F8T  H18  C22  C19  111.35  3.000
 F8T  H17  C22  C19  112.11  3.000
 F8T  N23  C22  C19  112.72  3.000
 F8T  H19  N23  C25  106.99  3.000
 F8T  H19  N23  C24  107.38  3.000
 F8T  C25  N23  C24  111.28  3.000
 F8T  H19  N23  C22  107.49  3.000
 F8T  C24  N23  C22  112.80  3.000
 F8T  C25  N23  C22  110.61  3.000
 F8T  H22  C24  H21  110.01  3.000
 F8T  H22  C24  H20  109.53  3.000
 F8T  H21  C24  H20  110.13  3.000
 F8T  H22  C24  N23  108.59  3.000
 F8T  H21  C24  N23  108.93  3.000
 F8T  H20  C24  N23  109.63  3.000
 F8T  H25  C25  H24  110.02  3.000
 F8T  H25  C25  H23  110.12  3.000
 F8T  H24  C25  H23  109.94  3.000
 F8T  H25  C25  N23  108.91  3.000
 F8T  H24  C25  N23  108.90  3.000
 F8T  H23  C25  N23  108.92  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
 F8T  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 F8T  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 F8T  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 F8T  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 F8T  CONST_07  C7   C6   C1   C2    180.00   0.0  0
 F8T  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 F8T  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 F8T  CONST_10  C7   C6   C5   C4    180.00   0.0  0
 F8T  CONST_13  C11  C12  C7   C6    180.00   0.0  0
 F8T  CONST_14  C9   C8   C7   C6    180.00   0.0  0
 F8T  CONST_15  C10  C11  C12  C7      0.00   0.0  0
 F8T  CONST_16  C10  C9   C8   C7      0.00   0.0  0
 F8T  CONST_17  C11  C12  C7   C8      0.00   0.0  0
 F8T  CONST_18  C11  C10  C9   C8      0.00   0.0  0
 F8T  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 F8T  CONST_20  C12  C11  C10  C9      0.00   0.0  0
 F8T  CONST_21  C19  C20  C21  C16     0.00   0.0  0
 F8T  CONST_22  C19  C18  C17  C16     0.00   0.0  0
 F8T  CONST_23  C20  C21  C16  C17     0.00   0.0  0
 F8T  CONST_24  C20  C19  C18  C17     0.00   0.0  0
 F8T  CONST_25  C21  C20  C19  C18     0.00   0.0  0
 F8T  CONST_26  C21  C16  C17  C18     0.00   0.0  0
 F8T  CONST_27  O13  C4   C3   C2    180.00   0.0  0
 F8T  CONST_28  O13  C4   C5   C6    180.00   0.0  0
 F8T  CONST_29  N15  C10  C9   C8    180.00   0.0  0
 F8T  CONST_30  N15  C10  C11  C12   180.00   0.0  0
 F8T  CONST_31  C20  C21  C16  N15   180.00   0.0  0
 F8T  CONST_32  C18  C17  C16  N15   180.00   0.0  0
 F8T  CONST_33  C22  C19  C18  C17   180.00   0.0  0
 F8T  CONST_34  C22  C19  C20  C21   180.00   0.0  0
 F8T  CONST_35  H3   C3   C2   C1    180.00   0.0  0
 F8T  CONST_36  H4   C5   C6   C1    180.00   0.0  0
 F8T  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 F8T  CONST_38  H2   C2   C3   C4    180.00   0.0  0
 F8T  CONST_39  H8   C12  C7   C6      0.00   0.0  0
 F8T  CONST_40  H5   C8   C7   C6      0.00   0.0  0
 F8T  CONST_41  H7   C11  C12  C7    180.00   0.0  0
 F8T  CONST_42  H6   C9   C8   C7    180.00   0.0  0
 F8T  CONST_43  H15  C20  C21  C16   180.00   0.0  0
 F8T  CONST_44  H14  C18  C17  C16   180.00   0.0  0
 F8T  CONST_45  H16  C21  C16  C17   180.00   0.0  0
 F8T  CONST_46  H13  C17  C18  C19   180.00   0.0  0
 F8T  Var_01    C16  N15  C10  C9    155.52  30.0  2
 F8T  Var_02    C21  C16  N15  C10   -21.33  30.0  2
 F8T  Var_03    N23  C22  C19  C18    79.19  30.0  2
 F8T  Var_04    C25  N23  C22  C19  -173.12  30.0  3
 F8T  Var_05    H9   C14  O13  C4   -179.50  30.0  3
 F8T  Var_06    H23  C25  N23  C22    57.64  30.0  3
 F8T  Var_07    H20  C24  N23  C22   -60.79  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
 F8T  plan-1  C1   0.020
 F8T  plan-1  C2   0.020
 F8T  plan-1  C3   0.020
 F8T  plan-1  C4   0.020
 F8T  plan-1  C5   0.020
 F8T  plan-1  C6   0.020
 F8T  plan-1  C7   0.020
 F8T  plan-1  O13  0.020
 F8T  plan-1  H1   0.020
 F8T  plan-1  H2   0.020
 F8T  plan-1  H3   0.020
 F8T  plan-1  H4   0.020
 F8T  plan-2  C6   0.020
 F8T  plan-2  C7   0.020
 F8T  plan-2  C8   0.020
 F8T  plan-2  C9   0.020
 F8T  plan-2  C10  0.020
 F8T  plan-2  C11  0.020
 F8T  plan-2  C12  0.020
 F8T  plan-2  N15  0.020
 F8T  plan-2  H5   0.020
 F8T  plan-2  H6   0.020
 F8T  plan-2  H7   0.020
 F8T  plan-2  H8   0.020
 F8T  plan-3  N15  0.020
 F8T  plan-3  C16  0.020
 F8T  plan-3  C17  0.020
 F8T  plan-3  C18  0.020
 F8T  plan-3  C19  0.020
 F8T  plan-3  C20  0.020
 F8T  plan-3  C21  0.020
 F8T  plan-3  C22  0.020
 F8T  plan-3  H13  0.020
 F8T  plan-3  H14  0.020
 F8T  plan-3  H15  0.020
 F8T  plan-3  H16  0.020

