# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 13:03:07 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-(2-methylpropyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Cc1ccc(cc1)C(O)=O
#
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
 QZP  QZP  '4-(2-methylpropyl)benzoic acid'  ligand  27  13  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QZP
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
 QZP  C10  C  CR16  0  -0.294  3.0553   1.5453  17.7074
 QZP  C11  C  C     0   0.529  4.1187   5.1052  17.1991
 QZP  C01  C  CH3   0  -0.651  2.6624   0.4167  21.4058
 QZP  C02  C  CH1   0  -0.231  2.5869  -0.4887  20.1828
 QZP  C03  C  CH3   0  -0.654  2.4706  -1.9530  20.5913
 QZP  C04  C  CH2   0  -0.493  3.7939  -0.2965  19.2512
 QZP  C05  C  CR6   0   0.143  3.9125   1.0994  18.7140
 QZP  C06  C  CR16  0  -0.296  4.8546   1.9923  19.2193
 QZP  C07  C  CR16  0  -0.244  4.9400   3.2916  18.7451
 QZP  C08  C  CR6   0  -0.101  4.0755   3.7286  17.7431
 QZP  C09  C  CR16  0  -0.240  3.1327   2.8397  17.2275
 QZP  O12  O  O     0  -0.443  3.3773   5.5114  16.3351
 QZP  O13  O  OH1   0  -0.595  5.0576   5.8579  17.7579
 QZP  H1   H  HCR6  0   0.253  2.3206   0.8688  17.2869
 QZP  H2   H  HCH3  0   0.229  1.7995   0.2639  22.0559
 QZP  H3   H  HCH3  0   0.214  3.5597   0.2116  21.9951
 QZP  H4   H  HCH3  0   0.230  2.6824   1.4722  21.1313
 QZP  H5   H  HCH1  0   0.223  1.6854  -0.2232  19.6191
 QZP  H6   H  HCH3  0   0.228  1.6000  -2.1148  21.2290
 QZP  H7   H  HCH3  0   0.226  2.3720  -2.6026  19.7200
 QZP  H8   H  HCH3  0   0.215  3.3527  -2.2771  21.1487
 QZP  H9   H  HCH2  0   0.248  3.7062  -0.9979  18.4160
 QZP  H10  H  HCH2  0   0.238  4.7084  -0.5640  19.7887
 QZP  H11  H  HCR6  0   0.254  5.5352   1.6666  19.9965
 QZP  H12  H  HCR6  0   0.264  5.6838   3.9543  19.1655
 QZP  H13  H  HCR6  0   0.262  2.4592   3.1613  16.4443
 QZP  H14  H  HOH1  0   0.487  5.0411   6.7459  17.3714

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
 QZP  O12  C11  double    1.209  0.020  1.209
 QZP  C11  O13  single    1.327  0.020  1.327
 QZP  C11  C08  single    1.481  0.020  1.481
 QZP  C09  C10  aromatic  1.383  0.020  1.383
 QZP  C09  C08  aromatic  1.395  0.020  1.395
 QZP  C10  C05  aromatic  1.395  0.020  1.395
 QZP  C08  C07  aromatic  1.394  0.020  1.394
 QZP  C05  C04  single    1.500  0.020  1.500
 QZP  C05  C06  aromatic  1.393  0.020  1.393
 QZP  C07  C06  aromatic  1.386  0.020  1.386
 QZP  C04  C02  single    1.537  0.020  1.537
 QZP  C02  C03  single    1.525  0.020  1.525
 QZP  C02  C01  single    1.524  0.020  1.524
 QZP  C10  H1   single    0.930  0.020  1.080
 QZP  C01  H2   single    0.970  0.020  1.090
 QZP  C01  H3   single    0.970  0.020  1.090
 QZP  C01  H4   single    0.970  0.020  1.090
 QZP  C02  H5   single    0.970  0.020  1.090
 QZP  C03  H6   single    0.970  0.020  1.090
 QZP  C03  H7   single    0.970  0.020  1.090
 QZP  C03  H8   single    0.970  0.020  1.090
 QZP  C04  H9   single    0.970  0.020  1.090
 QZP  C04  H10  single    0.970  0.020  1.090
 QZP  C06  H11  single    0.930  0.020  1.080
 QZP  C07  H12  single    0.930  0.020  1.080
 QZP  C09  H13  single    0.930  0.020  1.080
 QZP  O13  H14  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
 QZP  H1   C10  C09  119.19  3.000
 QZP  H1   C10  C05  119.80  3.000
 QZP  C09  C10  C05  121.01  3.000
 QZP  O13  C11  O12  122.98  3.000
 QZP  O13  C11  C08  113.16  3.000
 QZP  O12  C11  C08  123.85  3.000
 QZP  H4   C01  H3   107.59  3.000
 QZP  H4   C01  H2   107.45  3.000
 QZP  H3   C01  H2   107.57  3.000
 QZP  H4   C01  C02  111.96  3.000
 QZP  H3   C01  C02  111.23  3.000
 QZP  H2   C01  C02  110.85  3.000
 QZP  H5   C02  C04  107.70  3.000
 QZP  H5   C02  C03  107.93  3.000
 QZP  C04  C02  C03  110.02  3.000
 QZP  H5   C02  C01  108.04  3.000
 QZP  C03  C02  C01  111.06  3.000
 QZP  C04  C02  C01  111.92  3.000
 QZP  H8   C03  H7   107.68  3.000
 QZP  H8   C03  H6   107.58  3.000
 QZP  H7   C03  H6   107.83  3.000
 QZP  H8   C03  C02  111.11  3.000
 QZP  H7   C03  C02  111.38  3.000
 QZP  H6   C03  C02  111.09  3.000
 QZP  H10  C04  H9   106.58  3.000
 QZP  H10  C04  C05  109.71  3.000
 QZP  H9   C04  C05  109.24  3.000
 QZP  H10  C04  C02  109.15  3.000
 QZP  H9   C04  C02  108.64  3.000
 QZP  C05  C04  C02  113.30  3.000
 QZP  C06  C05  C04  121.33  3.000
 QZP  C06  C05  C10  118.19  3.000
 QZP  C04  C05  C10  120.46  3.000
 QZP  H11  C06  C07  119.25  3.000
 QZP  H11  C06  C05  119.51  3.000
 QZP  C07  C06  C05  121.24  3.000
 QZP  H12  C07  C08  120.93  3.000
 QZP  H12  C07  C06  118.95  3.000
 QZP  C08  C07  C06  120.12  3.000
 QZP  C09  C08  C07  119.03  3.000
 QZP  C07  C08  C11  122.51  3.000
 QZP  C09  C08  C11  118.45  3.000
 QZP  H13  C09  C08  119.93  3.000
 QZP  H13  C09  C10  119.65  3.000
 QZP  C08  C09  C10  120.41  3.000
 QZP  H14  O13  C11  109.87  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
 QZP  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 QZP  CONST_02  C07  C06  C05  C10     0.00   0.0  0
 QZP  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 QZP  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 QZP  CONST_05  C09  C10  C05  C06     0.00   0.0  0
 QZP  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 QZP  CONST_07  C11  C08  C09  C10   180.00   0.0  0
 QZP  CONST_08  C06  C07  C08  C11   180.00   0.0  0
 QZP  CONST_09  C09  C10  C05  C04   180.00   0.0  0
 QZP  CONST_10  C07  C06  C05  C04   180.00   0.0  0
 QZP  CONST_11  H11  C06  C05  C10   180.00   0.0  0
 QZP  CONST_12  H13  C09  C10  C05   180.00   0.0  0
 QZP  CONST_13  H12  C07  C06  C05   180.00   0.0  0
 QZP  CONST_14  H1   C10  C05  C06   180.00   0.0  0
 QZP  CONST_15  H14  O13  C11  C08   180.00   0.0  0
 QZP  Var_01    C02  C04  C05  C10   -74.94  30.0  2
 QZP  Var_02    O12  C11  C08  C07  -179.66  30.0  2
 QZP  Var_03    C05  C04  C02  C01   -60.69  30.0  1
 QZP  Var_04    H6   C03  C02  C01    57.27  30.0  3
 QZP  Var_05    H2   C01  C02  C03   -56.43  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
 QZP  plan-1  C10  0.020
 QZP  plan-1  C11  0.020
 QZP  plan-1  C04  0.020
 QZP  plan-1  C05  0.020
 QZP  plan-1  C06  0.020
 QZP  plan-1  C07  0.020
 QZP  plan-1  C08  0.020
 QZP  plan-1  C09  0.020
 QZP  plan-1  H1   0.020
 QZP  plan-1  H11  0.020
 QZP  plan-1  H12  0.020
 QZP  plan-1  H13  0.020
 QZP  plan-2  C11  0.020
 QZP  plan-2  C08  0.020
 QZP  plan-2  O12  0.020
 QZP  plan-2  O13  0.020
 QZP  plan-2  H14  0.020

