# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 19:29:28 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccnc2ccc(cc12)N(C)c3c(Cl)cccc3Cl
#
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
 5F7  5F7  N-(2,6-dichlorophenyl)-4-methoxy-N-methylquinolin-6-amine  ligand  36  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5F7
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
 5F7  C1   C   CR16  0  -0.096   4.6473  -0.1287  -1.9007
 5F7  C2   C   CR16  0  -0.459   4.8982  -0.1837  -0.5170
 5F7  C3   C   CR6   0   0.449   3.8344  -0.1086   0.3500
 5F7  C12  C   CR6   0   0.370  -2.2859   0.1104   0.2912
 5F7  C13  C   CR6   0  -0.090  -3.1555   1.1739   0.0498
 5F7  C14  C   CR16  0  -0.218  -4.4209   0.9787  -0.4800
 5F7  C15  C   CR16  0  -0.268  -4.8320  -0.3094  -0.7844
 5F7  C16  C   CR16  0  -0.220  -3.9970  -1.3927  -0.5578
 5F7  C17  C   CR6   0  -0.066  -2.7408  -1.1724  -0.0186
 5F7  C21  C   CH3   0  -0.439   5.2053  -0.2854   2.2696
 5F7  C22  C   CH3   0  -0.556  -0.9238   0.3536   2.2936
 5F7  C4   C   CR66  0   0.005   2.5188   0.0225  -0.1864
 5F7  C5   C   CR66  0   0.164   2.4039   0.0634  -1.5940
 5F7  N6   N   N     0  -0.444   3.4630  -0.0107  -2.4368
 5F7  C7   C   CR16  0  -0.438   1.3716   0.0981   0.6291
 5F7  C8   C   CR6   0   0.402   0.1137   0.2222   0.0696
 5F7  C9   C   CR16  0  -0.308   0.0028   0.2686  -1.3470
 5F7  C10  C   CR16  0  -0.288   1.1074   0.1887  -2.1420
 5F7  N11  N   NT    0  -0.567  -1.0187   0.3301   0.8496
 5F7  CL1  CL  CL    0  -0.093  -1.6988  -2.5130   0.2852
 5F7  CL2  CL  CL    0  -0.092  -2.6248   2.7723   0.4209
 5F7  O20  O   O2    0  -0.452   3.9240  -0.1492   1.6788
 5F7  H1   H   HCR6  0   0.258   5.4898  -0.1885  -2.5818
 5F7  H2   H   HCR6  0   0.286   5.9187  -0.2839  -0.1751
 5F7  H3   H   HCR6  0   0.288  -5.0744   1.8215  -0.6565
 5F7  H4   H   HCR6  0   0.283  -5.8158  -0.4725  -1.2025
 5F7  H5   H   HCR6  0   0.290  -4.3231  -2.3969  -0.7896
 5F7  H6   H   HCH3  0   0.265   5.0473  -0.3094   3.3442
 5F7  H7   H   HCH3  0   0.237   5.6933  -1.2118   1.9594
 5F7  H8   H   HCH3  0   0.237   5.8534   0.5585   2.0231
 5F7  H9   H   HCH3  0   0.239  -0.5667  -0.5960   2.7034
 5F7  H10  H   HCH3  0   0.250  -0.2544   1.1482   2.6261
 5F7  H11  H   HCH3  0   0.268  -1.9069   0.5543   2.7124
 5F7  H12  H   HCR6  0   0.272   1.4902   0.0475   1.7013
 5F7  H13  H   HCR6  0   0.273  -0.9684   0.3786  -1.8117
 5F7  H14  H   HCR6  0   0.259   1.0055   0.2270  -3.2190

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
 5F7  CL1  C17  single    1.725  0.020  1.725
 5F7  C16  C17  aromatic  1.385  0.020  1.385
 5F7  C16  C15  aromatic  1.386  0.020  1.386
 5F7  C17  C12  aromatic  1.396  0.020  1.396
 5F7  C15  C14  aromatic  1.386  0.020  1.386
 5F7  C12  N11  single    1.402  0.020  1.402
 5F7  C12  C13  aromatic  1.395  0.020  1.395
 5F7  N11  C22  single    1.447  0.020  1.447
 5F7  N11  C8   single    1.379  0.020  1.379
 5F7  C9   C8   aromatic  1.422  0.020  1.422
 5F7  C9   C10  aromatic  1.363  0.020  1.363
 5F7  C14  C13  aromatic  1.386  0.020  1.386
 5F7  C8   C7   aromatic  1.382  0.020  1.382
 5F7  C10  C5   aromatic  1.413  0.020  1.413
 5F7  C13  CL2  single    1.725  0.020  1.725
 5F7  C7   C4   aromatic  1.410  0.020  1.410
 5F7  C5   C4   aromatic  1.413  0.020  1.413
 5F7  C5   N6   aromatic  1.356  0.020  1.356
 5F7  C4   C3   aromatic  1.427  0.020  1.427
 5F7  N6   C1   aromatic  1.305  0.020  1.305
 5F7  C3   O20  single    1.332  0.020  1.332
 5F7  C3   C2   aromatic  1.374  0.020  1.374
 5F7  C1   C2   aromatic  1.407  0.020  1.407
 5F7  O20  C21  single    1.418  0.020  1.418
 5F7  C1   H1   single    0.930  0.020  1.080
 5F7  C2   H2   single    0.930  0.020  1.080
 5F7  C14  H3   single    0.930  0.020  1.080
 5F7  C15  H4   single    0.930  0.020  1.080
 5F7  C16  H5   single    0.930  0.020  1.080
 5F7  C21  H6   single    0.970  0.020  1.090
 5F7  C21  H7   single    0.970  0.020  1.090
 5F7  C21  H8   single    0.970  0.020  1.090
 5F7  C22  H9   single    0.970  0.020  1.090
 5F7  C22  H10  single    0.970  0.020  1.090
 5F7  C22  H11  single    0.970  0.020  1.090
 5F7  C7   H12  single    0.930  0.020  1.080
 5F7  C9   H13  single    0.930  0.020  1.080
 5F7  C10  H14  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
 5F7  H1   C1   N6   116.85  3.000
 5F7  H1   C1   C2   118.46  3.000
 5F7  N6   C1   C2   124.69  3.000
 5F7  H2   C2   C3   122.43  3.000
 5F7  H2   C2   C1   118.88  3.000
 5F7  C3   C2   C1   118.69  3.000
 5F7  O20  C3   C4   116.08  3.000
 5F7  O20  C3   C2   125.13  3.000
 5F7  C4   C3   C2   118.79  3.000
 5F7  N11  C12  C17  121.80  3.000
 5F7  N11  C12  C13  120.86  3.000
 5F7  C17  C12  C13  117.33  3.000
 5F7  CL2  C13  C14  119.60  3.000
 5F7  CL2  C13  C12  118.53  3.000
 5F7  C14  C13  C12  121.88  3.000
 5F7  H3   C14  C15  120.63  3.000
 5F7  H3   C14  C13  120.30  3.000
 5F7  C15  C14  C13  119.06  3.000
 5F7  H4   C15  C16  119.55  3.000
 5F7  H4   C15  C14  119.67  3.000
 5F7  C16  C15  C14  120.78  3.000
 5F7  H5   C16  C17  120.33  3.000
 5F7  H5   C16  C15  120.61  3.000
 5F7  C17  C16  C15  119.05  3.000
 5F7  CL1  C17  C16  119.53  3.000
 5F7  C16  C17  C12  121.89  3.000
 5F7  CL1  C17  C12  118.58  3.000
 5F7  H8   C21  H7   109.04  3.000
 5F7  H8   C21  H6   109.06  3.000
 5F7  H7   C21  H6   109.10  3.000
 5F7  H8   C21  O20  111.60  3.000
 5F7  H7   C21  O20  111.53  3.000
 5F7  H6   C21  O20  106.44  3.000
 5F7  H11  C22  H10  107.64  3.000
 5F7  H11  C22  H9   108.12  3.000
 5F7  H10  C22  H9   108.52  3.000
 5F7  H11  C22  N11  109.15  3.000
 5F7  H10  C22  N11  110.86  3.000
 5F7  H9   C22  N11  112.40  3.000
 5F7  C7   C4   C5   120.57  3.000
 5F7  C5   C4   C3   116.88  3.000
 5F7  C7   C4   C3   122.54  3.000
 5F7  C10  C5   N6   118.73  3.000
 5F7  N6   C5   C4   123.66  3.000
 5F7  C10  C5   C4   117.61  3.000
 5F7  C5   N6   C1   117.28  3.000
 5F7  H12  C7   C8   120.40  3.000
 5F7  H12  C7   C4   118.85  3.000
 5F7  C8   C7   C4   120.75  3.000
 5F7  N11  C8   C9   119.79  3.000
 5F7  C9   C8   C7   118.51  3.000
 5F7  N11  C8   C7   121.69  3.000
 5F7  H13  C9   C10  118.86  3.000
 5F7  H13  C9   C8   120.07  3.000
 5F7  C10  C9   C8   121.06  3.000
 5F7  H14  C10  C9   120.12  3.000
 5F7  H14  C10  C5   118.37  3.000
 5F7  C9   C10  C5   121.50  3.000
 5F7  C8   N11  C22  120.77  3.000
 5F7  C8   N11  C12  120.31  3.000
 5F7  C22  N11  C12  117.33  3.000
 5F7  C21  O20  C3   118.64  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
 5F7  CONST_01  C10  C5   N6   C1    180.00   0.0  0
 5F7  CONST_02  C4   C5   N6   C1      0.00   0.0  0
 5F7  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 5F7  CONST_04  C7   C4   C3   C2    180.00   0.0  0
 5F7  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 5F7  CONST_06  C5   N6   C1   C2      0.00   0.0  0
 5F7  CONST_07  C8   C7   C4   C3    180.00   0.0  0
 5F7  CONST_08  C10  C5   C4   C3    180.00   0.0  0
 5F7  CONST_09  N6   C5   C4   C3      0.00   0.0  0
 5F7  CONST_10  N6   C1   C2   C3      0.00   0.0  0
 5F7  CONST_11  C15  C16  C17  C12     0.00   0.0  0
 5F7  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 5F7  CONST_13  C16  C17  C12  C13     0.00   0.0  0
 5F7  CONST_14  C16  C15  C14  C13     0.00   0.0  0
 5F7  CONST_15  C17  C16  C15  C14     0.00   0.0  0
 5F7  CONST_16  C17  C12  C13  C14     0.00   0.0  0
 5F7  CONST_17  C9   C8   C7   C4      0.00   0.0  0
 5F7  CONST_18  C9   C10  C5   C4      0.00   0.0  0
 5F7  CONST_19  C8   C9   C10  C5      0.00   0.0  0
 5F7  CONST_20  C8   C7   C4   C5      0.00   0.0  0
 5F7  CONST_21  C9   C10  C5   N6    180.00   0.0  0
 5F7  CONST_22  C7   C4   C5   N6    180.00   0.0  0
 5F7  CONST_23  C10  C9   C8   C7      0.00   0.0  0
 5F7  CONST_24  C10  C5   C4   C7      0.00   0.0  0
 5F7  CONST_25  O20  C3   C2   C1    180.00   0.0  0
 5F7  CONST_26  CL1  C17  C12  C13   180.00   0.0  0
 5F7  CONST_27  N11  C12  C13  C14   180.00   0.0  0
 5F7  CONST_28  CL1  C17  C16  C15   180.00   0.0  0
 5F7  CONST_29  CL2  C13  C14  C15   180.00   0.0  0
 5F7  CONST_30  N11  C12  C17  C16   180.00   0.0  0
 5F7  CONST_31  CL2  C13  C12  C17   180.00   0.0  0
 5F7  CONST_32  N11  C8   C7   C4    180.00   0.0  0
 5F7  CONST_33  O20  C3   C4   C5    180.00   0.0  0
 5F7  CONST_34  O20  C3   C4   C7      0.00   0.0  0
 5F7  CONST_35  N11  C8   C9   C10   180.00   0.0  0
 5F7  CONST_36  H12  C7   C4   C3      0.00   0.0  0
 5F7  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 5F7  CONST_38  H5   C16  C17  C12   180.00   0.0  0
 5F7  CONST_39  H3   C14  C13  C12   180.00   0.0  0
 5F7  CONST_40  H4   C15  C14  C13   180.00   0.0  0
 5F7  CONST_41  H14  C10  C5   C4    180.00   0.0  0
 5F7  CONST_42  H2   C2   C3   C4    180.00   0.0  0
 5F7  CONST_43  H13  C9   C10  C5    180.00   0.0  0
 5F7  Var_01    C9   C8   N11  C12    17.92  30.0  2
 5F7  Var_02    C8   N11  C12  C13  -106.85  30.0  2
 5F7  Var_03    C4   C3   O20  C21   179.68  30.0  1
 5F7  Var_04    H6   C21  O20  C3   -179.28  30.0  3
 5F7  Var_05    H9   C22  N11  C12    99.33  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
 5F7  plan-1  C12  0.020
 5F7  plan-1  C13  0.020
 5F7  plan-1  C14  0.020
 5F7  plan-1  C15  0.020
 5F7  plan-1  C16  0.020
 5F7  plan-1  C17  0.020
 5F7  plan-1  N11  0.020
 5F7  plan-1  CL1  0.020
 5F7  plan-1  CL2  0.020
 5F7  plan-1  H3   0.020
 5F7  plan-1  H4   0.020
 5F7  plan-1  H5   0.020
 5F7  plan-2  C1   0.020
 5F7  plan-2  C2   0.020
 5F7  plan-2  C3   0.020
 5F7  plan-2  C4   0.020
 5F7  plan-2  C5   0.020
 5F7  plan-2  N6   0.020
 5F7  plan-2  C7   0.020
 5F7  plan-2  C8   0.020
 5F7  plan-2  C9   0.020
 5F7  plan-2  C10  0.020
 5F7  plan-2  N11  0.020
 5F7  plan-2  O20  0.020
 5F7  plan-2  H1   0.020
 5F7  plan-2  H2   0.020
 5F7  plan-2  H12  0.020
 5F7  plan-2  H13  0.020
 5F7  plan-2  H14  0.020

