# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:13:17 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-ethylquinolin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(O)c2ccccc2n1
#
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
 6VD  6VD  '2-ethylquinolin-4-ol     '  ligand  24  13  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6VD
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
 6VD  C1    C  CR16  0  -0.258  -3.2241  -0.5480   0.1332
 6VD  C2    C  CR16  0  -0.253  -2.6370  -1.8173  -0.0381
 6VD  C3    C  CR16  0  -0.290  -2.4407   0.5743   0.1752
 6VD  C4    C  CR16  0  -0.302  -1.2802  -1.9434  -0.1644
 6VD  C5    C  CR66  0  -0.025  -1.0387   0.4666   0.0469
 6VD  C6    C  CR66  0   0.182  -0.4410  -0.8059  -0.1239
 6VD  C7    C  CR16  0  -0.478   1.1866   1.3779  -0.0446
 6VD  C8    C  CR6   0   0.435  -0.1644   1.5857   0.0816
 6VD  C9    C  CR6   0   0.248   1.6749   0.0659  -0.2092
 6VD  C10   C  CH3   0  -0.659   3.6931  -1.1867   0.6485
 6VD  C11   C  CH2   0  -0.497   3.1552  -0.1663  -0.3491
 6VD  N12   N  N     0  -0.479   0.8938  -0.9860  -0.2511
 6VD  O13   O  OH1   0  -0.601  -0.7180   2.7887   0.2387
 6VD  H1    H  HCR6  0   0.261  -4.2981  -0.4631   0.2305
 6VD  H2    H  HCR6  0   0.262  -3.2679  -2.6968  -0.0705
 6VD  H3    H  HCR6  0   0.262  -2.8982   1.5453   0.3087
 6VD  H4    H  HCR6  0   0.256  -0.8200  -2.9143  -0.2979
 6VD  H7    H  HCR6  0   0.278   1.8801   2.2100  -0.0180
 6VD  H13   H  HOH1  0   0.486  -0.0440   3.4792   0.2362
 6VD  H111  H  HCH2  0   0.250   3.3570  -0.5117  -1.3672
 6VD  H112  H  HCH2  0   0.242   3.6863   0.7800  -0.2363
 6VD  H101  H  HCH3  0   0.225   3.5315  -0.8577   1.6757
 6VD  H102  H  HCH3  0   0.227   3.2055  -2.1524   0.5242
 6VD  H103  H  HCH3  0   0.232   4.7647  -1.3284   0.5085

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
 6VD  C1   C2    aromatic  1.409  0.020  1.409
 6VD  C1   C3    aromatic  1.369  0.020  1.369
 6VD  C2   C4    aromatic  1.368  0.020  1.368
 6VD  C3   C5    aromatic  1.412  0.020  1.412
 6VD  C4   C6    aromatic  1.414  0.020  1.414
 6VD  C5   C6    aromatic  1.416  0.020  1.416
 6VD  C5   C8    aromatic  1.421  0.020  1.421
 6VD  C6   N12   aromatic  1.353  0.020  1.353
 6VD  C7   C8    aromatic  1.373  0.020  1.373
 6VD  C7   C9    aromatic  1.410  0.020  1.410
 6VD  C8   O13   single    1.334  0.020  1.334
 6VD  C9   C11   single    1.505  0.020  1.505
 6VD  C9   N12   aromatic  1.311  0.020  1.311
 6VD  C10  C11   single    1.525  0.020  1.525
 6VD  C1   H1    single    0.930  0.020  1.080
 6VD  C2   H2    single    0.930  0.020  1.080
 6VD  C3   H3    single    0.930  0.020  1.080
 6VD  C4   H4    single    0.930  0.020  1.080
 6VD  C7   H7    single    0.930  0.020  1.080
 6VD  O13  H13   single    0.850  0.020  0.980
 6VD  C11  H111  single    0.970  0.020  1.090
 6VD  C11  H112  single    0.970  0.020  1.090
 6VD  C10  H101  single    0.970  0.020  1.090
 6VD  C10  H102  single    0.970  0.020  1.090
 6VD  C10  H103  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
 6VD  H1    C1   C3    120.06  3.000
 6VD  H1    C1   C2    119.69  3.000
 6VD  C3    C1   C2    120.25  3.000
 6VD  H2    C2   C4    120.00  3.000
 6VD  H2    C2   C1    119.51  3.000
 6VD  C4    C2   C1    120.49  3.000
 6VD  H3    C3   C5    119.98  3.000
 6VD  H3    C3   C1    119.84  3.000
 6VD  C5    C3   C1    120.18  3.000
 6VD  H4    C4   C6    118.21  3.000
 6VD  H4    C4   C2    121.02  3.000
 6VD  C6    C4   C2    120.77  3.000
 6VD  C8    C5   C6    116.81  3.000
 6VD  C8    C5   C3    123.29  3.000
 6VD  C6    C5   C3    119.90  3.000
 6VD  N12   C6   C5    123.18  3.000
 6VD  N12   C6   C4    118.41  3.000
 6VD  C5    C6   C4    118.41  3.000
 6VD  H7    C7   C9    119.73  3.000
 6VD  H7    C7   C8    120.76  3.000
 6VD  C9    C7   C8    119.51  3.000
 6VD  O13   C8   C7    123.78  3.000
 6VD  O13   C8   C5    117.26  3.000
 6VD  C7    C8   C5    118.96  3.000
 6VD  N12   C9   C11   117.34  3.000
 6VD  N12   C9   C7    122.97  3.000
 6VD  C11   C9   C7    119.68  3.000
 6VD  H103  C10  H102  108.08  3.000
 6VD  H103  C10  H101  107.81  3.000
 6VD  H102  C10  H101  107.98  3.000
 6VD  H103  C10  C11   110.47  3.000
 6VD  H102  C10  C11   111.15  3.000
 6VD  H101  C10  C11   111.22  3.000
 6VD  H112  C11  H111  106.28  3.000
 6VD  H112  C11  C10   109.94  3.000
 6VD  H111  C11  C10   109.42  3.000
 6VD  H112  C11  C9    109.60  3.000
 6VD  H111  C11  C9    108.46  3.000
 6VD  C10   C11  C9    112.91  3.000
 6VD  C9    N12  C6    118.56  3.000
 6VD  H13   O13  C8    110.81  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
 6VD  CONST_01  C6    C4   C2   C1    0.00   0.0  0
 6VD  CONST_02  C6    C5   C3   C1    0.00   0.0  0
 6VD  CONST_03  C8    C5   C3   C1  180.00   0.0  0
 6VD  CONST_04  C5    C3   C1   C2    0.00   0.0  0
 6VD  CONST_05  C5    C6   C4   C2    0.00   0.0  0
 6VD  CONST_06  N12   C6   C4   C2  180.00   0.0  0
 6VD  CONST_07  C4    C2   C1   C3    0.00   0.0  0
 6VD  CONST_08  C4    C6   C5   C3    0.00   0.0  0
 6VD  CONST_09  N12   C6   C5   C3  180.00   0.0  0
 6VD  CONST_10  C7    C8   C5   C3  180.00   0.0  0
 6VD  CONST_11  C8    C5   C6   C4  180.00   0.0  0
 6VD  CONST_12  C9    N12  C6   C4  180.00   0.0  0
 6VD  CONST_13  C9    N12  C6   C5    0.00   0.0  0
 6VD  CONST_14  C9    C7   C8   C5    0.00   0.0  0
 6VD  CONST_15  C7    C8   C5   C6    0.00   0.0  0
 6VD  CONST_16  C7    C9   N12  C6    0.00   0.0  0
 6VD  CONST_17  N12   C6   C5   C8    0.00   0.0  0
 6VD  CONST_18  N12   C9   C7   C8    0.00   0.0  0
 6VD  CONST_19  O13   C8   C5   C3    0.00   0.0  0
 6VD  CONST_20  O13   C8   C5   C6  180.00   0.0  0
 6VD  CONST_21  C11   C9   N12  C6  180.00   0.0  0
 6VD  CONST_22  C11   C9   C7   C8  180.00   0.0  0
 6VD  CONST_23  O13   C8   C7   C9  180.00   0.0  0
 6VD  CONST_24  H4    C4   C2   C1  180.00   0.0  0
 6VD  CONST_25  H3    C3   C1   C2  180.00   0.0  0
 6VD  CONST_26  H2    C2   C1   C3  180.00   0.0  0
 6VD  CONST_27  H1    C1   C2   C4  180.00   0.0  0
 6VD  CONST_28  H7    C7   C8   C5  180.00   0.0  0
 6VD  Var_01    C10   C11  C9   C7  126.48  30.0  2
 6VD  Var_02    H101  C10  C11  C9  -60.65  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
 6VD  plan-1  C1   0.020
 6VD  plan-1  C2   0.020
 6VD  plan-1  C3   0.020
 6VD  plan-1  C4   0.020
 6VD  plan-1  C5   0.020
 6VD  plan-1  C6   0.020
 6VD  plan-1  C7   0.020
 6VD  plan-1  C8   0.020
 6VD  plan-1  C9   0.020
 6VD  plan-1  C11  0.020
 6VD  plan-1  N12  0.020
 6VD  plan-1  O13  0.020
 6VD  plan-1  H1   0.020
 6VD  plan-1  H2   0.020
 6VD  plan-1  H3   0.020
 6VD  plan-1  H4   0.020
 6VD  plan-1  H7   0.020

