# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 01:18:40 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: ethyl 2,4-dimethylquinoline-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1c(C)nc2ccccc2c1C
#
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
 9KZ  9KZ  'ethyl 2,4-dimethylquinoline-3-carboxylate'  ligand  32  17  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KZ
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
 9KZ  C3   C  CR6   0  -0.136   0.5213   0.0086  -0.3262
 9KZ  C8   C  CR16  0  -0.261  -4.3912  -0.1332   0.4792
 9KZ  C9   C  CR16  0  -0.245  -4.1080   1.2091   0.1627
 9KZ  O1   O  O     0  -0.428   2.3441   0.5636  -1.7624
 9KZ  C1   C  CH2   0  -0.182   4.1436   0.3580   0.2386
 9KZ  C2   C  C     0   0.462   1.9511   0.2839  -0.6577
 9KZ  C10  C  CR16  0  -0.327  -2.8249   1.5987  -0.1180
 9KZ  C4   C  CR6   0   0.224   0.1368  -1.3255   0.0043
 9KZ  C5   C  CH3   0  -0.750   1.1540  -2.4271   0.0537
 9KZ  C6   C  CR66  0   0.203  -2.0555  -0.6851   0.2216
 9KZ  C7   C  CR16  0  -0.295  -3.3858  -1.0618   0.5085
 9KZ  C12  C  CR6   0   0.213  -0.4162   1.0094  -0.3877
 9KZ  C11  C  CR66  0   0.048  -1.7671   0.6617  -0.0964
 9KZ  O    O  O2    0  -0.440   2.7243   0.1751   0.4059
 9KZ  C    C  CH3   0  -0.688   4.7984   0.1098   1.5745
 9KZ  C13  C  CH3   0  -0.761  -0.0811   2.4306  -0.7196
 9KZ  N    N  N     0  -0.467  -1.1009  -1.6456   0.2589
 9KZ  H1   H  HCR6  0   0.265  -5.4086  -0.4287   0.6986
 9KZ  H2   H  HCR6  0   0.265  -4.9091   1.9356   0.1405
 9KZ  H3   H  HCH2  0   0.241   4.5142  -0.3372  -0.5168
 9KZ  H4   H  HCH2  0   0.242   4.3369   1.3733  -0.1127
 9KZ  H5   H  HCR6  0   0.266  -2.6273   2.6345  -0.3590
 9KZ  H6   H  HCH3  0   0.263   1.8031  -2.3281   0.9245
 9KZ  H7   H  HCH3  0   0.262   0.6519  -3.3897   0.1145
 9KZ  H8   H  HCH3  0   0.250   1.7935  -2.4311  -0.8304
 9KZ  H9   H  HCR6  0   0.263  -3.5868  -2.0981   0.7480
 9KZ  H10  H  HCH3  0   0.238   4.4398   0.8048   2.3337
 9KZ  H11  H  HCH3  0   0.237   4.6254  -0.9083   1.9234
 9KZ  H12  H  HCH3  0   0.242   5.8741   0.2505   1.4741
 9KZ  H13  H  HCH3  0   0.267  -0.5932   2.7417  -1.6312
 9KZ  H14  H  HCH3  0   0.264  -0.4131   3.0961   0.0778
 9KZ  H15  H  HCH3  0   0.267   0.9811   2.6003  -0.8670

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
 9KZ  O1   C2   double    1.205  0.020  1.205
 9KZ  C13  C12  single    1.497  0.020  1.497
 9KZ  C    C1   single    1.508  0.020  1.508
 9KZ  C2   O    single    1.319  0.020  1.319
 9KZ  C2   C3   single    1.493  0.020  1.493
 9KZ  C12  C3   aromatic  1.373  0.020  1.373
 9KZ  C12  C11  aromatic  1.425  0.020  1.425
 9KZ  O    C1   single    1.441  0.020  1.441
 9KZ  C10  C11  aromatic  1.413  0.020  1.413
 9KZ  C10  C9   aromatic  1.370  0.020  1.370
 9KZ  C3   C4   aromatic  1.427  0.020  1.427
 9KZ  C11  C6   aromatic  1.414  0.020  1.414
 9KZ  C9   C8   aromatic  1.408  0.020  1.408
 9KZ  C4   C5   single    1.500  0.020  1.500
 9KZ  C4   N    aromatic  1.304  0.020  1.304
 9KZ  C6   N    aromatic  1.355  0.020  1.355
 9KZ  C6   C7   aromatic  1.412  0.020  1.412
 9KZ  C8   C7   aromatic  1.369  0.020  1.369
 9KZ  C8   H1   single    0.930  0.020  1.080
 9KZ  C9   H2   single    0.930  0.020  1.080
 9KZ  C1   H3   single    0.970  0.020  1.090
 9KZ  C1   H4   single    0.970  0.020  1.090
 9KZ  C10  H5   single    0.930  0.020  1.080
 9KZ  C5   H6   single    0.970  0.020  1.090
 9KZ  C5   H7   single    0.970  0.020  1.090
 9KZ  C5   H8   single    0.970  0.020  1.090
 9KZ  C7   H9   single    0.930  0.020  1.080
 9KZ  C    H10  single    0.970  0.020  1.090
 9KZ  C    H11  single    0.970  0.020  1.090
 9KZ  C    H12  single    0.970  0.020  1.090
 9KZ  C13  H13  single    0.970  0.020  1.090
 9KZ  C13  H14  single    0.970  0.020  1.090
 9KZ  C13  H15  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
 9KZ  C12  C3   C4   120.53  3.000
 9KZ  C4   C3   C2   118.79  3.000
 9KZ  C12  C3   C2   120.63  3.000
 9KZ  H1   C8   C7   120.07  3.000
 9KZ  H1   C8   C9   119.68  3.000
 9KZ  C7   C8   C9   120.26  3.000
 9KZ  H2   C9   C10  119.90  3.000
 9KZ  H2   C9   C8   119.73  3.000
 9KZ  C10  C9   C8   120.37  3.000
 9KZ  H4   C1   H3   108.03  3.000
 9KZ  H4   C1   C    111.17  3.000
 9KZ  H3   C1   C    111.15  3.000
 9KZ  H4   C1   O    109.26  3.000
 9KZ  H3   C1   O    109.52  3.000
 9KZ  C    C1   O    107.69  3.000
 9KZ  O    C2   O1   124.53  3.000
 9KZ  O    C2   C3   111.53  3.000
 9KZ  O1   C2   C3   123.94  3.000
 9KZ  H5   C10  C11  120.10  3.000
 9KZ  H5   C10  C9   119.28  3.000
 9KZ  C11  C10  C9   120.62  3.000
 9KZ  N    C4   C5   117.20  3.000
 9KZ  N    C4   C3   122.04  3.000
 9KZ  C5   C4   C3   120.76  3.000
 9KZ  H8   C5   H7   108.23  3.000
 9KZ  H8   C5   H6   107.36  3.000
 9KZ  H7   C5   H6   108.09  3.000
 9KZ  H8   C5   C4   111.92  3.000
 9KZ  H7   C5   C4   109.80  3.000
 9KZ  H6   C5   C4   111.30  3.000
 9KZ  N    C6   C11  122.54  3.000
 9KZ  N    C6   C7   117.98  3.000
 9KZ  C11  C6   C7   119.48  3.000
 9KZ  H9   C7   C6   118.38  3.000
 9KZ  H9   C7   C8   121.19  3.000
 9KZ  C6   C7   C8   120.43  3.000
 9KZ  C13  C12  C11  119.28  3.000
 9KZ  C11  C12  C3   117.41  3.000
 9KZ  C13  C12  C3   123.30  3.000
 9KZ  C12  C11  C6   118.16  3.000
 9KZ  C6   C11  C10  118.84  3.000
 9KZ  C12  C11  C10  123.00  3.000
 9KZ  C2   O    C1   118.24  3.000
 9KZ  H12  C    H11  107.87  3.000
 9KZ  H12  C    H10  107.86  3.000
 9KZ  H11  C    H10  108.69  3.000
 9KZ  H12  C    C1   109.01  3.000
 9KZ  H11  C    C1   111.60  3.000
 9KZ  H10  C    C1   111.66  3.000
 9KZ  H15  C13  H14  107.57  3.000
 9KZ  H15  C13  H13  107.53  3.000
 9KZ  H14  C13  H13  107.11  3.000
 9KZ  H15  C13  C12  113.41  3.000
 9KZ  H14  C13  C12  110.43  3.000
 9KZ  H13  C13  C12  110.53  3.000
 9KZ  C6   N    C4   119.32  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
 9KZ  CONST_01  C10  C11  C12  C3    180.00   0.0  0
 9KZ  CONST_02  C6   C11  C12  C3      0.00   0.0  0
 9KZ  CONST_03  C6   N    C4   C3      0.00   0.0  0
 9KZ  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 9KZ  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 9KZ  CONST_06  N    C6   C7   C8    180.00   0.0  0
 9KZ  CONST_07  C12  C11  C10  C9    180.00   0.0  0
 9KZ  CONST_08  C6   C11  C10  C9      0.00   0.0  0
 9KZ  CONST_09  C6   C7   C8   C9      0.00   0.0  0
 9KZ  CONST_10  N    C6   C11  C10   180.00   0.0  0
 9KZ  CONST_11  C7   C6   C11  C10     0.00   0.0  0
 9KZ  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 9KZ  CONST_13  C11  C12  C3   C4      0.00   0.0  0
 9KZ  CONST_14  C11  C6   N    C4      0.00   0.0  0
 9KZ  CONST_15  C7   C6   N    C4    180.00   0.0  0
 9KZ  CONST_16  C12  C11  C6   C7    180.00   0.0  0
 9KZ  CONST_17  N    C4   C3   C12     0.00   0.0  0
 9KZ  CONST_18  N    C6   C11  C12     0.00   0.0  0
 9KZ  CONST_19  C11  C12  C3   C2    180.00   0.0  0
 9KZ  CONST_20  N    C4   C3   C2    180.00   0.0  0
 9KZ  CONST_21  C13  C12  C11  C10     0.00   0.0  0
 9KZ  CONST_22  C13  C12  C3   C4    180.00   0.0  0
 9KZ  CONST_23  C12  C3   C4   C5    180.00   0.0  0
 9KZ  CONST_24  C6   N    C4   C5    180.00   0.0  0
 9KZ  CONST_25  C13  C12  C11  C6    180.00   0.0  0
 9KZ  CONST_26  H5   C10  C9   C8    180.00   0.0  0
 9KZ  CONST_27  H9   C7   C8   C9    180.00   0.0  0
 9KZ  CONST_28  H1   C8   C9   C10   180.00   0.0  0
 9KZ  CONST_29  H2   C9   C8   C7    180.00   0.0  0
 9KZ  Var_01    C12  C3   C2   O1    -67.59  30.0  2
 9KZ  Var_02    H13  C13  C12  C3    118.49  30.0  2
 9KZ  Var_03    H6   C5   C4   C3     72.10  30.0  2
 9KZ  Var_04    C    C1   O    C2   -176.98  30.0  3
 9KZ  Var_05    H10  C    C1   O     -60.48  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
 9KZ  plan-1  C3   0.020
 9KZ  plan-1  C8   0.020
 9KZ  plan-1  C9   0.020
 9KZ  plan-1  C2   0.020
 9KZ  plan-1  C10  0.020
 9KZ  plan-1  C4   0.020
 9KZ  plan-1  C5   0.020
 9KZ  plan-1  C6   0.020
 9KZ  plan-1  C7   0.020
 9KZ  plan-1  C12  0.020
 9KZ  plan-1  C11  0.020
 9KZ  plan-1  C13  0.020
 9KZ  plan-1  N    0.020
 9KZ  plan-1  H1   0.020
 9KZ  plan-1  H2   0.020
 9KZ  plan-1  H5   0.020
 9KZ  plan-1  H9   0.020
 9KZ  plan-2  C3   0.020
 9KZ  plan-2  O1   0.020
 9KZ  plan-2  C2   0.020
 9KZ  plan-2  O    0.020

