# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 01:22:52 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(c1)nccc2c3ccc(O)c(C)c3
#
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
 7VC  7VC  4-(7-methoxyquinolin-4-yl)-2-methyl-phenol  ligand  35  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7VC
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
 7VC  C4   C  CR16  0  -0.074  -0.9921   3.1242   0.3616
 7VC  C5   C  CR6   0   0.029   1.5047   0.3157   0.2182
 7VC  C6   C  CR16  0  -0.331   2.5368   0.6895  -0.6438
 7VC  C10  C  CR16  0  -0.368   2.9540  -1.3924   1.1143
 7VC  C1   C  CR66  0   0.225  -2.2057   1.2096   0.1299
 7VC  C2   C  CR6   0   0.193   0.2304   1.0591   0.2138
 7VC  C12  C  CR16  0  -0.327  -1.1846  -0.9744  -0.1388
 7VC  C14  C  CR16  0  -0.409  -3.4694   0.6029   0.0142
 7VC  C16  C  CH3   0  -0.440  -5.0032  -2.6474  -0.4492
 7VC  C8   C  CR6   0   0.318   3.9644  -1.0134   0.2363
 7VC  C7   C  CR6   0   0.021   3.7641   0.0433  -0.6604
 7VC  C9   C  CR16  0  -0.304   1.7345  -0.7354   1.1016
 7VC  C3   C  CR16  0  -0.406   0.2293   2.4272   0.3388
 7VC  N    N  N     0  -0.447  -2.1652   2.5579   0.2759
 7VC  C    C  CR66  0   0.024  -1.0302   0.4109   0.0796
 7VC  C13  C  CR16  0  -0.368  -2.4203  -1.5506  -0.2600
 7VC  C15  C  CR6   0   0.392  -3.5865  -0.7559  -0.1706
 7VC  O    O  O2    0  -0.469  -4.8300  -1.2537  -0.2693
 7VC  H1   H  HCR6  0   0.262  -0.9790   4.2041   0.4698
 7VC  H2   H  HCR6  0   0.251   2.3765   1.5035  -1.3420
 7VC  H3   H  HCR6  0   0.272   3.1178  -2.2034   1.8151
 7VC  H4   H  HCH3  0   0.245   5.0880  -0.3499  -2.3152
 7VC  H5   H  HCH3  0   0.244   4.5412   1.3201  -2.1939
 7VC  H6   H  HCH3  0   0.244   5.7709   0.7074  -1.0922
 7VC  H7   H  HCR6  0   0.273  -0.3108  -1.6045  -0.2279
 7VC  H8   H  HCR6  0   0.263  -4.3515   1.2289   0.0660
 7VC  H9   H  HCH3  0   0.232  -4.5479  -2.9995  -1.3777
 7VC  H10  H  HCH3  0   0.232  -4.5957  -3.2214   0.3868
 7VC  H11  H  HCH3  0   0.263  -6.0755  -2.8178  -0.4996
 7VC  H12  H  HOH1  0   0.476   5.1929  -2.3435   0.8492
 7VC  H13  H  HCR6  0   0.267   0.9682  -1.0369   1.8046
 7VC  H14  H  HCR6  0   0.264   1.1539   2.9770   0.4543
 7VC  H15  H  HCR6  0   0.287  -2.4831  -2.6161  -0.4313
 7VC  C11  C  CH3   0  -0.711   4.8474   0.4511  -1.6136
 7VC  O1   O  OH1   0  -0.621   5.1618  -1.6279   0.2042

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
 7VC  C11  C7   single    1.500  0.020  1.500
 7VC  O1   C8   single    1.346  0.020  1.346
 7VC  C7   C8   aromatic  1.400  0.020  1.400
 7VC  C7   C6   aromatic  1.387  0.020  1.387
 7VC  C8   C10  aromatic  1.391  0.020  1.391
 7VC  C6   C5   aromatic  1.396  0.020  1.396
 7VC  C10  C9   aromatic  1.385  0.020  1.385
 7VC  C5   C9   aromatic  1.392  0.020  1.392
 7VC  C5   C2   single    1.475  0.020  1.475
 7VC  C3   C2   aromatic  1.374  0.020  1.374
 7VC  C3   C4   aromatic  1.406  0.020  1.406
 7VC  C2   C    aromatic  1.424  0.020  1.424
 7VC  C4   N    aromatic  1.305  0.020  1.305
 7VC  C    C12  aromatic  1.411  0.020  1.411
 7VC  C    C1   aromatic  1.422  0.020  1.422
 7VC  C12  C13  aromatic  1.369  0.020  1.369
 7VC  N    C1   aromatic  1.357  0.020  1.357
 7VC  C1   C14  aromatic  1.407  0.020  1.407
 7VC  C13  C15  aromatic  1.414  0.020  1.414
 7VC  C14  C15  aromatic  1.376  0.020  1.376
 7VC  C15  O    single    1.343  0.020  1.343
 7VC  O    C16  single    1.416  0.020  1.416
 7VC  C4   H1   single    0.930  0.020  1.080
 7VC  C6   H2   single    0.930  0.020  1.080
 7VC  C10  H3   single    0.930  0.020  1.080
 7VC  C11  H4   single    0.970  0.020  1.090
 7VC  C11  H5   single    0.970  0.020  1.090
 7VC  C11  H6   single    0.970  0.020  1.090
 7VC  C12  H7   single    0.930  0.020  1.080
 7VC  C14  H8   single    0.930  0.020  1.080
 7VC  C16  H9   single    0.970  0.020  1.090
 7VC  C16  H10  single    0.970  0.020  1.090
 7VC  C16  H11  single    0.970  0.020  1.090
 7VC  O1   H12  single    0.850  0.020  0.980
 7VC  C9   H13  single    0.930  0.020  1.080
 7VC  C3   H14  single    0.930  0.020  1.080
 7VC  C13  H15  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
 7VC  H1   C4   N    116.68  3.000
 7VC  H1   C4   C3   118.96  3.000
 7VC  N    C4   C3   124.36  3.000
 7VC  C9   C5   C2   121.67  3.000
 7VC  C2   C5   C6   120.13  3.000
 7VC  C9   C5   C6   118.16  3.000
 7VC  H2   C6   C7   118.22  3.000
 7VC  H2   C6   C5   119.30  3.000
 7VC  C7   C6   C5   122.48  3.000
 7VC  H3   C10  C9   119.58  3.000
 7VC  H3   C10  C8   120.13  3.000
 7VC  C9   C10  C8   120.29  3.000
 7VC  C    C1   N    122.50  3.000
 7VC  N    C1   C14  117.67  3.000
 7VC  C    C1   C14  119.83  3.000
 7VC  C    C2   C3   117.47  3.000
 7VC  C    C2   C5   122.38  3.000
 7VC  C3   C2   C5   120.15  3.000
 7VC  H7   C12  C13  118.50  3.000
 7VC  H7   C12  C    119.78  3.000
 7VC  C13  C12  C    121.72  3.000
 7VC  H8   C14  C15  120.52  3.000
 7VC  H8   C14  C1   118.59  3.000
 7VC  C15  C14  C1   120.89  3.000
 7VC  H11  C16  H10  108.73  3.000
 7VC  H11  C16  H9   108.74  3.000
 7VC  H10  C16  H9   108.99  3.000
 7VC  H11  C16  O    106.31  3.000
 7VC  H10  C16  O    111.97  3.000
 7VC  H9   C16  O    111.97  3.000
 7VC  C7   C8   O1   117.16  3.000
 7VC  C7   C8   C10  120.39  3.000
 7VC  O1   C8   C10  122.46  3.000
 7VC  C8   C7   C11  120.60  3.000
 7VC  C8   C7   C6   118.06  3.000
 7VC  C11  C7   C6   121.34  3.000
 7VC  H13  C9   C10  119.02  3.000
 7VC  H13  C9   C5   120.36  3.000
 7VC  C10  C9   C5   120.61  3.000
 7VC  H14  C3   C2   121.00  3.000
 7VC  H14  C3   C4   119.25  3.000
 7VC  C2   C3   C4   119.71  3.000
 7VC  C1   N    C4   117.71  3.000
 7VC  C12  C    C2   123.95  3.000
 7VC  C12  C    C1   117.81  3.000
 7VC  C2   C    C1   118.22  3.000
 7VC  H15  C13  C15  121.07  3.000
 7VC  H15  C13  C12  118.77  3.000
 7VC  C15  C13  C12  120.16  3.000
 7VC  O    C15  C13  123.41  3.000
 7VC  O    C15  C14  117.04  3.000
 7VC  C13  C15  C14  119.55  3.000
 7VC  C15  O    C16  119.18  3.000
 7VC  H6   C11  H5   107.77  3.000
 7VC  H6   C11  H4   107.03  3.000
 7VC  H5   C11  H4   107.77  3.000
 7VC  H6   C11  C7   111.81  3.000
 7VC  H5   C11  C7   110.66  3.000
 7VC  H4   C11  C7   111.61  3.000
 7VC  H12  O1   C8   110.59  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
 7VC  CONST_01  C5   C2   C3   C4    180.00   0.0  0
 7VC  CONST_02  C    C2   C3   C4      0.00   0.0  0
 7VC  CONST_03  C    C1   N    C4      0.00   0.0  0
 7VC  CONST_04  C14  C1   N    C4    180.00   0.0  0
 7VC  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 7VC  CONST_06  C8   C10  C9   C5      0.00   0.0  0
 7VC  CONST_07  C12  C    C2   C5      0.00   0.0  0
 7VC  CONST_08  C1   C    C2   C5    180.00   0.0  0
 7VC  CONST_09  C10  C8   C7   C6      0.00   0.0  0
 7VC  CONST_10  C10  C9   C5   C6      0.00   0.0  0
 7VC  CONST_13  C2   C5   C9   C10   180.00   0.0  0
 7VC  CONST_14  C3   C2   C    C1      0.00   0.0  0
 7VC  CONST_15  C13  C12  C    C1      0.00   0.0  0
 7VC  CONST_16  C3   C4   N    C1      0.00   0.0  0
 7VC  CONST_17  C13  C15  C14  C1      0.00   0.0  0
 7VC  CONST_18  C7   C6   C5   C2    180.00   0.0  0
 7VC  CONST_19  N    C4   C3   C2      0.00   0.0  0
 7VC  CONST_20  C13  C12  C    C2    180.00   0.0  0
 7VC  CONST_21  N    C1   C    C2      0.00   0.0  0
 7VC  CONST_22  C14  C1   C    C2    180.00   0.0  0
 7VC  CONST_23  C3   C2   C    C12   180.00   0.0  0
 7VC  CONST_24  N    C1   C    C12   180.00   0.0  0
 7VC  CONST_25  C14  C1   C    C12     0.00   0.0  0
 7VC  CONST_26  C14  C15  C13  C12     0.00   0.0  0
 7VC  CONST_27  C9   C10  C8   C7      0.00   0.0  0
 7VC  CONST_28  C9   C5   C6   C7      0.00   0.0  0
 7VC  CONST_31  C15  C14  C1   N     180.00   0.0  0
 7VC  CONST_32  C15  C13  C12  C       0.00   0.0  0
 7VC  CONST_33  C15  C14  C1   C       0.00   0.0  0
 7VC  CONST_34  C11  C7   C6   C5    180.00   0.0  0
 7VC  CONST_35  O1   C8   C7   C6    180.00   0.0  0
 7VC  CONST_36  C11  C7   C8   C10   180.00   0.0  0
 7VC  CONST_37  O    C15  C14  C1    180.00   0.0  0
 7VC  CONST_38  O    C15  C13  C12   180.00   0.0  0
 7VC  CONST_39  C9   C10  C8   O1    180.00   0.0  0
 7VC  CONST_40  H3   C10  C9   C5    180.00   0.0  0
 7VC  CONST_41  H14  C3   C2   C5      0.00   0.0  0
 7VC  CONST_42  H13  C9   C5   C6    180.00   0.0  0
 7VC  CONST_43  H7   C12  C    C1    180.00   0.0  0
 7VC  CONST_44  H1   C4   N    C1    180.00   0.0  0
 7VC  CONST_45  H2   C6   C5   C2      0.00   0.0  0
 7VC  CONST_46  H15  C13  C15  C14   180.00   0.0  0
 7VC  CONST_47  H8   C14  C1   N       0.00   0.0  0
 7VC  Var_01    C13  C15  O    C16     1.14  30.0  3
 7VC  Var_02    H4   C11  C7   C6   -116.40  30.0  2
 7VC  Var_03    H9   C16  O    C15   -61.49  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
 7VC  plan-1  C5   0.020
 7VC  plan-1  C6   0.020
 7VC  plan-1  C10  0.020
 7VC  plan-1  C2   0.020
 7VC  plan-1  C8   0.020
 7VC  plan-1  C7   0.020
 7VC  plan-1  C9   0.020
 7VC  plan-1  H2   0.020
 7VC  plan-1  H3   0.020
 7VC  plan-1  H13  0.020
 7VC  plan-1  C11  0.020
 7VC  plan-1  O1   0.020
 7VC  plan-2  C4   0.020
 7VC  plan-2  C5   0.020
 7VC  plan-2  C1   0.020
 7VC  plan-2  C2   0.020
 7VC  plan-2  C12  0.020
 7VC  plan-2  C14  0.020
 7VC  plan-2  C3   0.020
 7VC  plan-2  N    0.020
 7VC  plan-2  C    0.020
 7VC  plan-2  C13  0.020
 7VC  plan-2  C15  0.020
 7VC  plan-2  O    0.020
 7VC  plan-2  H1   0.020
 7VC  plan-2  H7   0.020
 7VC  plan-2  H8   0.020
 7VC  plan-2  H14  0.020
 7VC  plan-2  H15  0.020

