# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:20:18 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23
#
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
 7VL  7VL  4-(7-chloranylquinolin-4-yl)-2-methyl-phenol  ligand  31  19  .  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_7VL
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
 7VL  C10  C   CR16  0  -0.368   3.0713   1.4284  -1.0588
 7VL  C11  C   CH3   0  -0.711   4.9585  -0.5206   1.5995
 7VL  C12  C   CR16  0  -0.349  -1.0613   0.9828   0.1780
 7VL  C13  C   CR16  0  -0.206  -2.2947   1.5553   0.3175
 7VL  C14  C   CR16  0  -0.253  -3.3605  -0.5862  -0.0446
 7VL  C15  C   CR6   0  -0.049  -3.4454   0.7551   0.1914
 7VL  C1   C   CR66  0   0.204  -2.0907  -1.1932  -0.1784
 7VL  C2   C   CR6   0   0.192   0.3412  -1.0449  -0.2503
 7VL  C3   C   CR16  0  -0.394   0.3329  -2.4073  -0.4246
 7VL  C4   C   CR16  0  -0.069  -0.8887  -3.1012  -0.4762
 7VL  C5   C   CR6   0   0.028   1.6175  -0.3069  -0.2264
 7VL  C6   C   CR16  0  -0.329   2.6485  -0.7168   0.6204
 7VL  C7   C   CR6   0   0.021   3.8775  -0.0754   0.6606
 7VL  C8   C   CR6   0   0.319   4.0808   1.0139  -0.1961
 7VL  C9   C   CR16  0  -0.303   1.8499   0.7755  -1.0704
 7VL  C    C   CR66  0   0.053  -0.9185  -0.3975  -0.0938
 7VL  N    N   N     0  -0.440  -2.0596  -2.5318  -0.3736
 7VL  O    O   OH1   0  -0.620   5.2793   1.6237  -0.1416
 7VL  H1   H   HCR6  0   0.273   3.2365   2.2647  -1.7285
 7VL  H2   H   HCH3  0   0.245   5.8880  -0.7426   1.0732
 7VL  H3   H   HCH3  0   0.246   5.1867   0.2474   2.3411
 7VL  H4   H   HCH3  0   0.244   4.6562  -1.4192   2.1347
 7VL  H5   H   HCR6  0   0.279  -0.1837   1.6029   0.2934
 7VL  H6   H   HCR6  0   0.286  -2.3880   2.6115   0.5285
 7VL  H7   H   HCR6  0   0.284  -4.2425  -1.2070  -0.1272
 7VL  H8   H   HCR6  0   0.270   1.2564  -2.9557  -0.5544
 7VL  H9   H   HCR6  0   0.268  -0.8792  -4.1759  -0.6248
 7VL  H10  H   HCR6  0   0.253   2.4865  -1.5555   1.2883
 7VL  H11  H   HCR6  0   0.269   1.0851   1.1055  -1.7621
 7VL  H12  H   HOH1  0   0.477   5.3140   2.3586  -0.7646
 7VL  CL   CL  CL    0  -0.118  -4.9962   1.5057   0.3576

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
 7VL  C11  C7   single    1.499  0.020  1.499
 7VL  O    C8   single    1.346  0.020  1.346
 7VL  C7   C8   aromatic  1.401  0.020  1.401
 7VL  C7   C6   aromatic  1.387  0.020  1.387
 7VL  C8   C10  aromatic  1.391  0.020  1.391
 7VL  C6   C5   aromatic  1.396  0.020  1.396
 7VL  C10  C9   aromatic  1.385  0.020  1.385
 7VL  C5   C9   aromatic  1.392  0.020  1.392
 7VL  C5   C2   single    1.475  0.020  1.475
 7VL  C3   C2   aromatic  1.374  0.020  1.374
 7VL  C3   C4   aromatic  1.406  0.020  1.406
 7VL  C2   C    aromatic  1.425  0.020  1.425
 7VL  C4   N    aromatic  1.306  0.020  1.306
 7VL  C    C12  aromatic  1.414  0.020  1.414
 7VL  C    C1   aromatic  1.419  0.020  1.419
 7VL  N    C1   aromatic  1.353  0.020  1.353
 7VL  C12  C13  aromatic  1.367  0.020  1.367
 7VL  C1   C14  aromatic  1.414  0.020  1.414
 7VL  C13  C15  aromatic  1.407  0.020  1.407
 7VL  C14  C15  aromatic  1.364  0.020  1.364
 7VL  C15  CL   single    1.731  0.020  1.731
 7VL  C10  H1   single    0.930  0.020  1.080
 7VL  C11  H2   single    0.970  0.020  1.090
 7VL  C11  H3   single    0.970  0.020  1.090
 7VL  C11  H4   single    0.970  0.020  1.090
 7VL  C12  H5   single    0.930  0.020  1.080
 7VL  C13  H6   single    0.930  0.020  1.080
 7VL  C14  H7   single    0.930  0.020  1.080
 7VL  C3   H8   single    0.930  0.020  1.080
 7VL  C4   H9   single    0.930  0.020  1.080
 7VL  C6   H10  single    0.930  0.020  1.080
 7VL  C9   H11  single    0.930  0.020  1.080
 7VL  O    H12  single    0.850  0.020  0.980

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
 7VL  H1   C10  C9   119.53  3.000
 7VL  H1   C10  C8   120.16  3.000
 7VL  C9   C10  C8   120.31  3.000
 7VL  H4   C11  H3   107.74  3.000
 7VL  H4   C11  H2   107.81  3.000
 7VL  H3   C11  H2   107.03  3.000
 7VL  H4   C11  C7   110.65  3.000
 7VL  H3   C11  C7   111.54  3.000
 7VL  H2   C11  C7   111.88  3.000
 7VL  H5   C12  C    119.90  3.000
 7VL  H5   C12  C13  118.78  3.000
 7VL  C    C12  C13  121.31  3.000
 7VL  H6   C13  C15  120.17  3.000
 7VL  H6   C13  C12  120.46  3.000
 7VL  C15  C13  C12  119.37  3.000
 7VL  H7   C14  C1   118.60  3.000
 7VL  H7   C14  C15  121.78  3.000
 7VL  C1   C14  C15  119.62  3.000
 7VL  CL   C15  C14  119.91  3.000
 7VL  CL   C15  C13  118.52  3.000
 7VL  C14  C15  C13  121.58  3.000
 7VL  N    C1   C    122.98  3.000
 7VL  N    C1   C14  117.33  3.000
 7VL  C    C1   C14  119.69  3.000
 7VL  C    C2   C5   122.41  3.000
 7VL  C    C2   C3   117.34  3.000
 7VL  C5   C2   C3   120.25  3.000
 7VL  H8   C3   C4   119.16  3.000
 7VL  H8   C3   C2   120.85  3.000
 7VL  C4   C3   C2   119.96  3.000
 7VL  H9   C4   N    116.78  3.000
 7VL  H9   C4   C3   119.10  3.000
 7VL  N    C4   C3   124.12  3.000
 7VL  C9   C5   C6   118.22  3.000
 7VL  C9   C5   C2   121.59  3.000
 7VL  C6   C5   C2   120.15  3.000
 7VL  H10  C6   C7   118.18  3.000
 7VL  H10  C6   C5   119.37  3.000
 7VL  C7   C6   C5   122.44  3.000
 7VL  C8   C7   C6   118.07  3.000
 7VL  C6   C7   C11  121.31  3.000
 7VL  C8   C7   C11  120.62  3.000
 7VL  O    C8   C7   117.19  3.000
 7VL  C7   C8   C10  120.38  3.000
 7VL  O    C8   C10  122.43  3.000
 7VL  H11  C9   C5   120.42  3.000
 7VL  H11  C9   C10  118.99  3.000
 7VL  C5   C9   C10  120.58  3.000
 7VL  C2   C    C1   117.96  3.000
 7VL  C1   C    C12  118.38  3.000
 7VL  C2   C    C12  123.64  3.000
 7VL  C4   N    C1   117.60  3.000
 7VL  H12  O    C8   110.57  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
 7VL  CONST_01  C6   C7   C8   C10    0.00   0.0  0
 7VL  CONST_02  C6   C5   C9   C10    0.00   0.0  0
 7VL  CONST_03  C2   C5   C9   C10  180.00   0.0  0
 7VL  CONST_04  C5   C2   C    C12    0.00   0.0  0
 7VL  CONST_05  C3   C2   C    C12  180.00   0.0  0
 7VL  CONST_06  N    C1   C    C12  180.00   0.0  0
 7VL  CONST_07  C14  C1   C    C12    0.00   0.0  0
 7VL  CONST_08  C14  C15  C13  C12    0.00   0.0  0
 7VL  CONST_09  C2   C    C12  C13  180.00   0.0  0
 7VL  CONST_10  C1   C    C12  C13    0.00   0.0  0
 7VL  CONST_11  C1   C14  C15  C13    0.00   0.0  0
 7VL  CONST_12  C2   C    C1   C14  180.00   0.0  0
 7VL  CONST_13  C4   N    C1   C14  180.00   0.0  0
 7VL  CONST_14  C    C12  C13  C15    0.00   0.0  0
 7VL  CONST_15  C    C1   C14  C15    0.00   0.0  0
 7VL  CONST_16  N    C1   C14  C15  180.00   0.0  0
 7VL  CONST_17  C5   C2   C    C1   180.00   0.0  0
 7VL  CONST_18  C3   C2   C    C1     0.00   0.0  0
 7VL  CONST_19  C3   C4   N    C1     0.00   0.0  0
 7VL  CONST_20  C7   C6   C5   C2   180.00   0.0  0
 7VL  CONST_21  N    C4   C3   C2     0.00   0.0  0
 7VL  CONST_22  N    C1   C    C2     0.00   0.0  0
 7VL  CONST_25  C5   C2   C3   C4   180.00   0.0  0
 7VL  CONST_26  C    C2   C3   C4     0.00   0.0  0
 7VL  CONST_27  C    C1   N    C4     0.00   0.0  0
 7VL  CONST_28  C8   C7   C6   C5     0.00   0.0  0
 7VL  CONST_29  C8   C10  C9   C5     0.00   0.0  0
 7VL  CONST_31  C9   C10  C8   C7     0.00   0.0  0
 7VL  CONST_32  C9   C5   C6   C7     0.00   0.0  0
 7VL  CONST_34  C11  C7   C8   C10  180.00   0.0  0
 7VL  CONST_35  C5   C6   C7   C11  180.00   0.0  0
 7VL  CONST_36  CL   C15  C13  C12  180.00   0.0  0
 7VL  CONST_37  CL   C15  C14  C1   180.00   0.0  0
 7VL  CONST_38  O    C8   C7   C6   180.00   0.0  0
 7VL  CONST_39  O    C8   C10  C9   180.00   0.0  0
 7VL  CONST_40  H7   C14  C15  C13  180.00   0.0  0
 7VL  CONST_41  H6   C13  C15  C14  180.00   0.0  0
 7VL  CONST_42  H5   C12  C13  C15  180.00   0.0  0
 7VL  CONST_43  H9   C4   N    C1   180.00   0.0  0
 7VL  CONST_44  H10  C6   C5   C2     0.00   0.0  0
 7VL  CONST_45  H11  C9   C5   C2     0.00   0.0  0
 7VL  CONST_46  H1   C10  C9   C5   180.00   0.0  0
 7VL  CONST_47  H8   C3   C2   C5     0.00   0.0  0
 7VL  Var_01    H2   C11  C7   C6   124.87  30.0  2

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
 7VL  plan-1  C10  0.020
 7VL  plan-1  C11  0.020
 7VL  plan-1  C2   0.020
 7VL  plan-1  C5   0.020
 7VL  plan-1  C6   0.020
 7VL  plan-1  C7   0.020
 7VL  plan-1  C8   0.020
 7VL  plan-1  C9   0.020
 7VL  plan-1  O    0.020
 7VL  plan-1  H1   0.020
 7VL  plan-1  H10  0.020
 7VL  plan-1  H11  0.020
 7VL  plan-2  C12  0.020
 7VL  plan-2  C13  0.020
 7VL  plan-2  C14  0.020
 7VL  plan-2  C15  0.020
 7VL  plan-2  C1   0.020
 7VL  plan-2  C2   0.020
 7VL  plan-2  C3   0.020
 7VL  plan-2  C4   0.020
 7VL  plan-2  C5   0.020
 7VL  plan-2  C    0.020
 7VL  plan-2  N    0.020
 7VL  plan-2  H5   0.020
 7VL  plan-2  H6   0.020
 7VL  plan-2  H7   0.020
 7VL  plan-2  H8   0.020
 7VL  plan-2  H9   0.020
 7VL  plan-2  CL   0.020

