# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 22:21:02 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 6-chloroquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2NC(=O)C=Cc2c1
#
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
 0TU  0TU  6-chloroquinolin-2(1H)-one  ligand  18  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0TU
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
 0TU  CL    CL  CL    0  -0.125  -3.7144   0.3275  -0.0145
 0TU  C1    C   CR16  0  -0.316  -0.2708  -1.6811   0.0105
 0TU  C2    C   CR16  0  -0.215  -1.6130  -1.3726   0.0000
 0TU  C3    C   CR16  0  -0.279  -1.1000   0.9837   0.0072
 0TU  C4    C   CR66  0   0.015   0.2670   0.6828   0.0181
 0TU  C5    C   CR66  0   0.405   0.6804  -0.6571   0.0200
 0TU  C6    C   CR6   0  -0.045  -2.0208  -0.0375  -0.0015
 0TU  C7    C   CR16  0  -0.127   1.2817   1.6953   0.0277
 0TU  C8    C   CR16  0  -0.451   2.5885   1.3720   0.0384
 0TU  C9    C   CR6   0   0.526   3.0336  -0.0129   0.0408
 0TU  N10   N   NR16  0  -0.752   2.0211  -0.9384   0.0316
 0TU  O11   O   O     0  -0.488   4.2075  -0.3590   0.0494
 0TU  H2    H   HCR6  0   0.291  -2.3471  -2.1663  -0.0072
 0TU  H3    H   HCR6  0   0.287  -1.4179   2.0188   0.0060
 0TU  H7    H   HCR6  0   0.283   0.9784   2.7351   0.0264
 0TU  H8    H   HCR6  0   0.283   3.3547   2.1345   0.0457
 0TU  HN10  H   HNR6  0   0.418   2.3022  -1.9107   0.0328
 0TU  H1    H   HCR6  0   0.289   0.0435  -2.7171   0.0121

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
 0TU  CL   C6    single    1.733  0.020  1.733
 0TU  C1   C2    aromatic  1.377  0.020  1.377
 0TU  C1   C5    aromatic  1.398  0.020  1.398
 0TU  C2   C6    aromatic  1.396  0.020  1.396
 0TU  C3   C4    aromatic  1.400  0.020  1.400
 0TU  C3   C6    aromatic  1.375  0.020  1.375
 0TU  C4   C5    aromatic  1.402  0.020  1.402
 0TU  C4   C7    single    1.434  0.020  1.434
 0TU  C5   N10   single    1.370  0.020  1.370
 0TU  C7   C8    double    1.346  0.020  1.346
 0TU  C8   C9    single    1.455  0.020  1.455
 0TU  C9   N10   single    1.372  0.020  1.372
 0TU  C9   O11   double    1.224  0.020  1.224
 0TU  C1   H1    single    0.930  0.020  1.080
 0TU  C2   H2    single    0.930  0.020  1.080
 0TU  C3   H3    single    0.930  0.020  1.080
 0TU  C7   H7    single    0.930  0.020  1.080
 0TU  C8   H8    single    0.930  0.020  1.080
 0TU  N10  HN10  single    0.860  0.020  1.020

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
 0TU  H1    C1   C5   120.23  3.000
 0TU  H1    C1   C2   119.82  3.000
 0TU  C5    C1   C2   119.95  3.000
 0TU  H2    C2   C6   120.24  3.000
 0TU  H2    C2   C1   119.82  3.000
 0TU  C6    C2   C1   119.93  3.000
 0TU  H3    C3   C6   120.89  3.000
 0TU  H3    C3   C4   119.49  3.000
 0TU  C6    C3   C4   119.63  3.000
 0TU  C7    C4   C5   117.79  3.000
 0TU  C7    C4   C3   122.65  3.000
 0TU  C5    C4   C3   119.57  3.000
 0TU  N10   C5   C4   118.99  3.000
 0TU  N10   C5   C1   121.04  3.000
 0TU  C4    C5   C1   119.96  3.000
 0TU  C3    C6   C2   120.97  3.000
 0TU  C3    C6   CL   119.88  3.000
 0TU  C2    C6   CL   119.15  3.000
 0TU  H7    C7   C8   120.15  3.000
 0TU  H7    C7   C4   118.67  3.000
 0TU  C8    C7   C4   121.17  3.000
 0TU  H8    C8   C9   117.05  3.000
 0TU  H8    C8   C7   121.24  3.000
 0TU  C9    C8   C7   121.71  3.000
 0TU  O11   C9   N10  121.15  3.000
 0TU  O11   C9   C8   124.24  3.000
 0TU  N10   C9   C8   114.61  3.000
 0TU  HN10  N10  C9   116.30  3.000
 0TU  HN10  N10  C5   117.97  3.000
 0TU  C9    N10  C5   125.73  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
 0TU  CONST_01  C3    C6   C2   C1    0.00  0.0  0
 0TU  CONST_02  C3    C4   C5   C1    0.00  0.0  0
 0TU  CONST_03  C4    C5   C1   C2    0.00  0.0  0
 0TU  CONST_04  C4    C3   C6   C2    0.00  0.0  0
 0TU  CONST_05  C6    C2   C1   C5    0.00  0.0  0
 0TU  CONST_06  C6    C3   C4   C5    0.00  0.0  0
 0TU  CONST_07  C8    C9   N10  C5    0.00  0.0  0
 0TU  CONST_08  C1    C2   C6   CL  180.00  0.0  0
 0TU  CONST_09  C4    C3   C6   CL  180.00  0.0  0
 0TU  CONST_10  O11   C9   N10  C5  180.00  0.0  0
 0TU  CONST_11  H3    C3   C6   C2  180.00  0.0  0
 0TU  CONST_12  H2    C2   C6   C3  180.00  0.0  0
 0TU  CONST_13  H1    C1   C5   C4  180.00  0.0  0
 0TU  CONST_14  HN10  N10  C9   C8  180.00  0.0  0

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
 0TU  plan-1  CL    0.020
 0TU  plan-1  C1    0.020
 0TU  plan-1  C2    0.020
 0TU  plan-1  C3    0.020
 0TU  plan-1  C4    0.020
 0TU  plan-1  C5    0.020
 0TU  plan-1  C6    0.020
 0TU  plan-1  C7    0.020
 0TU  plan-1  C8    0.020
 0TU  plan-1  C9    0.020
 0TU  plan-1  N10   0.020
 0TU  plan-1  O11   0.020
 0TU  plan-1  H2    0.020
 0TU  plan-1  H3    0.020
 0TU  plan-1  H7    0.020
 0TU  plan-1  H8    0.020
 0TU  plan-1  HN10  0.020
 0TU  plan-1  H1    0.020

