# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:57:40 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-dimethoxy-N-methyl-quinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc3ccc(Cl)cc3F
#
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
 RGJ  RGJ  4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-dimethoxy-N-methyl-quinoline-3-carboxamide  ligand  44  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RGJ
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
 RGJ  CL    CL  CL    0  -0.121  -6.2785  -0.1369   0.4655
 RGJ  C14   C   CR6   0  -0.038  -4.5820  -0.1945   0.1289
 RGJ  N2    N   NH1   0  -0.791  -0.4979  -0.3112  -0.7346
 RGJ  C10   C   CR6   0   0.427   0.4440   0.5817  -0.3002
 RGJ  O     O   O     0  -0.470  -1.6763   2.4467  -1.4212
 RGJ  N     N   NH1   0  -0.606  -1.7305   3.2153   0.6972
 RGJ  C9    C   CR66  0   0.030   1.7913   0.1487  -0.1337
 RGJ  C7    C   CR6   0   0.350   3.5143  -1.5543  -0.2326
 RGJ  O1    O   O2    0  -0.458   4.0030  -2.7839  -0.4409
 RGJ  C17   C   CH3   0  -0.444   3.1103  -3.7926  -0.8728
 RGJ  C6    C   CR6   0   0.326   4.4867  -0.5872   0.1813
 RGJ  C18   C   CH3   0  -0.441   6.7509  -0.1612   0.6962
 RGJ  C11   C   CR6   0   0.141  -1.8558  -0.2696  -0.4251
 RGJ  C2    C   CR6   0  -0.192   0.1477   1.9063   0.0043
 RGJ  C     C   CH3   0  -0.513  -3.0174   3.8555   0.5715
 RGJ  C4    C   CR66  0   0.186   2.7443   1.0930   0.3039
 RGJ  N1    N   N     0  -0.454   2.4305   2.3712   0.6125
 RGJ  C3    C   CR16  0  -0.110   1.1828   2.7332   0.4712
 RGJ  C8    C   CR16  0  -0.479   2.2053  -1.1854  -0.3744
 RGJ  C5    C   CR16  0  -0.451   4.0950   0.6956   0.4478
 RGJ  O2    O   O2    0  -0.453   5.7345  -1.0549   0.2808
 RGJ  C13   C   CR16  0  -0.213  -3.6707   0.0510   1.1424
 RGJ  C12   C   CR16  0  -0.284  -2.3148  -0.0028   0.8605
 RGJ  C15   C   CR16  0  -0.376  -4.1605  -0.4934  -1.1581
 RGJ  C16   C   CR6   0   0.518  -2.8067  -0.5114  -1.4097
 RGJ  F     F   F     0  -0.302  -2.3833  -0.7780  -2.6511
 RGJ  H13   H   HCR6  0   0.285  -4.0059   0.2690   2.1467
 RGJ  H15   H   HCR6  0   0.302  -4.8650  -0.6851  -1.9563
 RGJ  H2    H   HNH1  0   0.412  -0.1858  -1.0796  -1.3057
 RGJ  H     H   HNH1  0   0.408  -1.3199   3.1521   1.6141
 RGJ  HC1   H   HCH3  0   0.243  -3.0397   4.5291  -0.2836
 RGJ  HC2   H   HCH3  0   0.236  -3.8202   3.1239   0.4566
 RGJ  HC3   H   HCH3  0   0.251  -3.2037   4.4353   1.4709
 RGJ  H8    H   HCR6  0   0.275   1.4752  -1.9318  -0.6550
 RGJ  H171  H   HCH3  0   0.232   2.6397  -3.5352  -1.8251
 RGJ  H172  H   HCH3  0   0.266   3.7032  -4.6940  -1.0035
 RGJ  H173  H   HCH3  0   0.233   2.3298  -3.9872  -0.1328
 RGJ  H5    H   HCR6  0   0.285   4.7996   1.4482   0.7756
 RGJ  H181  H   HCH3  0   0.265   7.6763  -0.7310   0.7052
 RGJ  H182  H   HCH3  0   0.234   6.8567   0.6791   0.0062
 RGJ  H183  H   HCH3  0   0.234   6.5629   0.2261   1.7004
 RGJ  H12   H   HCR6  0   0.294  -1.6012   0.1590   1.6577
 RGJ  H3    H   HCR6  0   0.262   0.9543   3.7693   0.7030
 RGJ  C1    C   C     0   0.499  -1.1728   2.5299  -0.3096

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
 RGJ  CL   C14   single    1.730  0.020  1.730
 RGJ  C14  C13   aromatic  1.385  0.020  1.385
 RGJ  C14  C15   aromatic  1.387  0.020  1.387
 RGJ  N2   C10   single    1.369  0.020  1.369
 RGJ  N2   C11   single    1.393  0.020  1.393
 RGJ  C10  C9    aromatic  1.425  0.020  1.425
 RGJ  C10  C2    aromatic  1.391  0.020  1.391
 RGJ  C1   O     double    1.223  0.020  1.223
 RGJ  C1   N     single    1.340  0.020  1.340
 RGJ  C1   C2    single    1.494  0.020  1.494
 RGJ  N    C     single    1.443  0.020  1.443
 RGJ  C9   C4    aromatic  1.411  0.020  1.411
 RGJ  C9   C8    aromatic  1.418  0.020  1.418
 RGJ  C7   O1    single    1.339  0.020  1.339
 RGJ  C7   C6    aromatic  1.433  0.020  1.433
 RGJ  C7   C8    aromatic  1.367  0.020  1.367
 RGJ  O1   C17   single    1.415  0.020  1.415
 RGJ  C6   C5    aromatic  1.368  0.020  1.368
 RGJ  C6   O2    single    1.336  0.020  1.336
 RGJ  C18  O2    single    1.416  0.020  1.416
 RGJ  C11  C12   aromatic  1.391  0.020  1.391
 RGJ  C11  C16   aromatic  1.390  0.020  1.390
 RGJ  C2   C3    aromatic  1.405  0.020  1.405
 RGJ  C4   N1    aromatic  1.352  0.020  1.352
 RGJ  C4   C5    aromatic  1.415  0.020  1.415
 RGJ  N1   C3    aromatic  1.307  0.020  1.307
 RGJ  C13  C12   aromatic  1.386  0.020  1.386
 RGJ  C15  C16   aromatic  1.377  0.020  1.377
 RGJ  C16  F     single    1.338  0.020  1.338
 RGJ  C13  H13   single    0.930  0.020  1.080
 RGJ  C15  H15   single    0.930  0.020  1.080
 RGJ  N2   H2    single    0.860  0.020  1.020
 RGJ  N    H     single    0.860  0.020  1.020
 RGJ  C    HC1   single    0.970  0.020  1.090
 RGJ  C    HC2   single    0.970  0.020  1.090
 RGJ  C    HC3   single    0.970  0.020  1.090
 RGJ  C8   H8    single    0.930  0.020  1.080
 RGJ  C17  H171  single    0.970  0.020  1.090
 RGJ  C17  H172  single    0.970  0.020  1.090
 RGJ  C17  H173  single    0.970  0.020  1.090
 RGJ  C5   H5    single    0.930  0.020  1.080
 RGJ  C18  H181  single    0.970  0.020  1.090
 RGJ  C18  H182  single    0.970  0.020  1.090
 RGJ  C18  H183  single    0.970  0.020  1.090
 RGJ  C12  H12   single    0.930  0.020  1.080
 RGJ  C3   H3    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
 RGJ  C15   C14  C13   121.15  3.000
 RGJ  C15   C14  CL    119.06  3.000
 RGJ  C13   C14  CL    119.79  3.000
 RGJ  H2    N2   C11   116.80  3.000
 RGJ  H2    N2   C10   117.67  3.000
 RGJ  C11   N2   C10   125.51  3.000
 RGJ  C2    C10  C9    117.72  3.000
 RGJ  C2    C10  N2    122.96  3.000
 RGJ  C9    C10  N2    119.32  3.000
 RGJ  H     N    C     118.11  3.000
 RGJ  H     N    C1    118.86  3.000
 RGJ  C     N    C1    122.20  3.000
 RGJ  C8    C9   C4    119.02  3.000
 RGJ  C8    C9   C10   122.84  3.000
 RGJ  C4    C9   C10   118.13  3.000
 RGJ  C8    C7   C6    119.84  3.000
 RGJ  C8    C7   O1    125.51  3.000
 RGJ  C6    C7   O1    114.65  3.000
 RGJ  C17   O1   C7    118.16  3.000
 RGJ  H173  C17  H172  108.87  3.000
 RGJ  H173  C17  H171  108.92  3.000
 RGJ  H172  C17  H171  108.99  3.000
 RGJ  H173  C17  O1    111.77  3.000
 RGJ  H172  C17  O1    106.49  3.000
 RGJ  H171  C17  O1    111.70  3.000
 RGJ  O2    C6   C5    125.54  3.000
 RGJ  O2    C6   C7    114.77  3.000
 RGJ  C5    C6   C7    119.68  3.000
 RGJ  H183  C18  H182  108.93  3.000
 RGJ  H183  C18  H181  108.95  3.000
 RGJ  H182  C18  H181  109.03  3.000
 RGJ  H183  C18  O2    111.71  3.000
 RGJ  H182  C18  O2    111.70  3.000
 RGJ  H181  C18  O2    106.43  3.000
 RGJ  C16   C11  C12   117.54  3.000
 RGJ  C16   C11  N2    120.28  3.000
 RGJ  C12   C11  N2    122.19  3.000
 RGJ  C3    C2   C1    118.39  3.000
 RGJ  C3    C2   C10   118.45  3.000
 RGJ  C1    C2   C10   122.68  3.000
 RGJ  HC3   C    HC2   108.58  3.000
 RGJ  HC3   C    HC1   108.46  3.000
 RGJ  HC2   C    HC1   108.47  3.000
 RGJ  HC3   C    N     108.52  3.000
 RGJ  HC2   C    N     111.56  3.000
 RGJ  HC1   C    N     111.17  3.000
 RGJ  C5    C4   N1    117.63  3.000
 RGJ  C5    C4   C9    119.22  3.000
 RGJ  N1    C4   C9    123.14  3.000
 RGJ  C3    N1   C4    117.31  3.000
 RGJ  H3    C3   N1    116.23  3.000
 RGJ  H3    C3   C2    118.52  3.000
 RGJ  N1    C3   C2    125.20  3.000
 RGJ  H8    C8   C7    119.15  3.000
 RGJ  H8    C8   C9    119.77  3.000
 RGJ  C7    C8   C9    121.06  3.000
 RGJ  H5    C5   C4    117.20  3.000
 RGJ  H5    C5   C6    121.68  3.000
 RGJ  C4    C5   C6    121.13  3.000
 RGJ  C18   O2   C6    118.12  3.000
 RGJ  H13   C13  C12   120.01  3.000
 RGJ  H13   C13  C14   120.77  3.000
 RGJ  C12   C13  C14   119.21  3.000
 RGJ  H12   C12  C13   119.31  3.000
 RGJ  H12   C12  C11   119.47  3.000
 RGJ  C13   C12  C11   121.22  3.000
 RGJ  H15   C15  C16   120.21  3.000
 RGJ  H15   C15  C14   121.66  3.000
 RGJ  C16   C15  C14   118.11  3.000
 RGJ  F     C16  C15   118.89  3.000
 RGJ  F     C16  C11   118.38  3.000
 RGJ  C15   C16  C11   122.74  3.000
 RGJ  C2    C1   N     115.07  3.000
 RGJ  C2    C1   O     121.77  3.000
 RGJ  N     C1   O     123.12  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
 RGJ  CONST_01  C11   C12  C13  C14     0.00   0.0  0
 RGJ  CONST_02  C11   C16  C15  C14     0.00   0.0  0
 RGJ  CONST_03  N1    C4   C9   C10     0.00   0.0  0
 RGJ  CONST_04  C5    C4   C9   C10   180.00   0.0  0
 RGJ  CONST_05  C7    C8   C9   C10   180.00   0.0  0
 RGJ  CONST_06  N1    C3   C2   C10     0.00   0.0  0
 RGJ  CONST_07  C3    C2   C10  C9      0.00   0.0  0
 RGJ  CONST_08  C3    N1   C4   C9      0.00   0.0  0
 RGJ  CONST_09  C6    C5   C4   C9      0.00   0.0  0
 RGJ  CONST_10  C6    C7   C8   C9      0.00   0.0  0
 RGJ  CONST_11  C4    C5   C6   C7      0.00   0.0  0
 RGJ  CONST_12  C4    C9   C8   C7      0.00   0.0  0
 RGJ  CONST_13  N1    C4   C5   C6    180.00   0.0  0
 RGJ  CONST_14  C4    C9   C10  C2      0.00   0.0  0
 RGJ  CONST_15  C8    C9   C10  C2    180.00   0.0  0
 RGJ  CONST_16  C4    N1   C3   C2      0.00   0.0  0
 RGJ  CONST_17  C8    C9   C4   N1    180.00   0.0  0
 RGJ  CONST_18  C5    C4   N1   C3    180.00   0.0  0
 RGJ  CONST_19  C5    C4   C9   C8      0.00   0.0  0
 RGJ  CONST_20  C5    C6   C7   C8      0.00   0.0  0
 RGJ  CONST_21  C16   C15  C14  C13     0.00   0.0  0
 RGJ  CONST_22  C16   C11  C12  C13     0.00   0.0  0
 RGJ  CONST_23  C15   C16  C11  C12     0.00   0.0  0
 RGJ  CONST_24  C15   C14  C13  C12     0.00   0.0  0
 RGJ  CONST_25  C12   C13  C14  CL    180.00   0.0  0
 RGJ  CONST_26  C16   C15  C14  CL    180.00   0.0  0
 RGJ  CONST_27  F     C16  C15  C14   180.00   0.0  0
 RGJ  CONST_28  C4    C9   C10  N2    180.00   0.0  0
 RGJ  CONST_29  C8    C9   C10  N2      0.00   0.0  0
 RGJ  CONST_30  C3    C2   C10  N2    180.00   0.0  0
 RGJ  CONST_31  C13   C12  C11  N2    180.00   0.0  0
 RGJ  CONST_32  C15   C16  C11  N2    180.00   0.0  0
 RGJ  CONST_33  C9    C10  C2   C1    180.00   0.0  0
 RGJ  CONST_34  N1    C3   C2   C1    180.00   0.0  0
 RGJ  CONST_35  O1    C7   C8   C9    180.00   0.0  0
 RGJ  CONST_36  C5    C6   C7   O1    180.00   0.0  0
 RGJ  CONST_37  O2    C6   C5   C4    180.00   0.0  0
 RGJ  CONST_38  O2    C6   C7   C8    180.00   0.0  0
 RGJ  CONST_39  F     C16  C11  C12   180.00   0.0  0
 RGJ  CONST_40  H12   C12  C13  C14   180.00   0.0  0
 RGJ  CONST_41  H8    C8   C9   C10     0.00   0.0  0
 RGJ  CONST_42  H3    C3   C2   C10   180.00   0.0  0
 RGJ  CONST_43  H5    C5   C4   C9    180.00   0.0  0
 RGJ  CONST_44  H13   C13  C12  C11   180.00   0.0  0
 RGJ  CONST_45  H15   C15  C16  C11   180.00   0.0  0
 RGJ  CONST_46  C     N    C1   C2    180.00   0.0  0
 RGJ  CONST_47  H     N    C1   C2      0.00   0.0  0
 RGJ  CONST_48  C     N    C1   O       0.00   0.0  0
 RGJ  Var_01    C12   C11  N2   C10   -43.39  30.0  2
 RGJ  Var_02    C11   N2   C10  C9    150.90  30.0  2
 RGJ  Var_03    O     C1   C2   C10   -49.96  30.0  2
 RGJ  Var_04    C6    C7   O1   C17  -179.01  30.0  1
 RGJ  Var_05    C5    C6   O2   C18     0.01  30.0  2
 RGJ  Var_06    H171  C17  O1   C7     59.78  30.0  3
 RGJ  Var_07    H181  C18  O2   C6   -179.67  30.0  3
 RGJ  Var_08    HC1   C    N    C1    -54.54  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
 RGJ  plan-1  CL   0.020
 RGJ  plan-1  C14  0.020
 RGJ  plan-1  N2   0.020
 RGJ  plan-1  C11  0.020
 RGJ  plan-1  C13  0.020
 RGJ  plan-1  C12  0.020
 RGJ  plan-1  C15  0.020
 RGJ  plan-1  C16  0.020
 RGJ  plan-1  F    0.020
 RGJ  plan-1  H13  0.020
 RGJ  plan-1  H15  0.020
 RGJ  plan-1  H12  0.020
 RGJ  plan-2  N2   0.020
 RGJ  plan-2  C10  0.020
 RGJ  plan-2  C9   0.020
 RGJ  plan-2  C7   0.020
 RGJ  plan-2  O1   0.020
 RGJ  plan-2  C6   0.020
 RGJ  plan-2  C2   0.020
 RGJ  plan-2  C4   0.020
 RGJ  plan-2  N1   0.020
 RGJ  plan-2  C3   0.020
 RGJ  plan-2  C8   0.020
 RGJ  plan-2  C5   0.020
 RGJ  plan-2  O2   0.020
 RGJ  plan-2  H8   0.020
 RGJ  plan-2  H5   0.020
 RGJ  plan-2  H3   0.020
 RGJ  plan-2  C1   0.020
 RGJ  plan-3  O    0.020
 RGJ  plan-3  N    0.020
 RGJ  plan-3  C2   0.020
 RGJ  plan-3  C    0.020
 RGJ  plan-3  H    0.020
 RGJ  plan-3  C1   0.020

