# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 12:26:17 2022
#   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  26  13  .  2022-03-23  2022-03-23
;
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  -0.297  3.0475   1.6037  17.8317
 QZP  C11  C  C      0   0.388  4.2400   5.1945  17.2744
 QZP  C01  C  CH3    0  -0.647  2.5173   0.3853  21.4023
 QZP  C02  C  CH1    0  -0.230  2.5584  -0.5211  20.1786
 QZP  C03  C  CH3    0  -0.652  2.4885  -1.9883  20.5874
 QZP  C04  C  CH2    0  -0.485  3.8124  -0.2723  19.3291
 QZP  C05  C  CR6    0   0.129  3.9289   1.1312  18.8039
 QZP  C06  C  CR16   0  -0.307  4.9050   2.0057  19.2738
 QZP  C07  C  CR16   0  -0.274  5.0021   3.3023  18.7866
 QZP  C08  C  CR6    0  -0.116  4.1235   3.7733  17.8155
 QZP  C09  C  CR16   0  -0.276  3.1417   2.9003  17.3492
 QZP  O12  O  O      0  -0.590  3.3970   5.5386  16.4230
 QZP  O13  O  OC    -1  -0.590  5.1700   5.8882  17.7301
 QZP  H1   H  HCR6   0   0.234  2.2793   0.9445  17.4414
 QZP  H2   H  HCH3   0   0.224  1.6281   0.1913  22.0047
 QZP  H3   H  HCH3   0   0.211  3.3908   0.2209  22.0388
 QZP  H4   H  HCH3   0   0.227  2.5046   1.4406  21.1271
 QZP  H5   H  HCH1   0   0.218  1.6826  -0.3000  19.5576
 QZP  H6   H  HCH3   0   0.226  1.5805  -2.1982  21.1550
 QZP  H7   H  HCH3   0   0.223  2.4970  -2.6457  19.7163
 QZP  H8   H  HCH3   0   0.213  3.3408  -2.2591  21.2153
 QZP  H9   H  HCH2   0   0.238  3.8058  -0.9732  18.4882
 QZP  H10  H  HCH2   0   0.229  4.6966  -0.5150  19.9269
 QZP  H11  H  HCR6   0   0.234  5.6034   1.6652  20.0303
 QZP  H12  H  HCR6   0   0.234  5.7737   3.9589  19.1673
 QZP  H13  H  HCR6   0   0.234  2.4475   3.2410  16.5919

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  deloc     1.247  0.020  1.247
 QZP  C11  O13  deloc     1.246  0.020  1.246
 QZP  C11  C08  single    1.525  0.020  1.525
 QZP  C09  C10  aromatic  1.387  0.020  1.387
 QZP  C09  C08  aromatic  1.394  0.020  1.394
 QZP  C10  C05  aromatic  1.395  0.020  1.395
 QZP  C08  C07  aromatic  1.392  0.020  1.392
 QZP  C05  C04  single    1.503  0.020  1.503
 QZP  C05  C06  aromatic  1.392  0.020  1.392
 QZP  C07  C06  aromatic  1.389  0.020  1.389
 QZP  C04  C02  single    1.535  0.020  1.535
 QZP  C02  C03  single    1.525  0.020  1.525
 QZP  C02  C01  single    1.523  0.020  1.523
 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

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  119.41  3.000
 QZP  H1   C10  C05  119.50  3.000
 QZP  C09  C10  C05  121.09  3.000
 QZP  O13  C11  O12  126.91  3.000
 QZP  O13  C11  C08  116.48  3.000
 QZP  O12  C11  C08  116.61  3.000
 QZP  H4   C01  H3   107.56  3.000
 QZP  H4   C01  H2   107.56  3.000
 QZP  H3   C01  H2   107.63  3.000
 QZP  H4   C01  C02  111.92  3.000
 QZP  H3   C01  C02  110.90  3.000
 QZP  H2   C01  C02  111.08  3.000
 QZP  H5   C02  C04  107.85  3.000
 QZP  H5   C02  C03  108.02  3.000
 QZP  C04  C02  C03  109.99  3.000
 QZP  H5   C02  C01  108.27  3.000
 QZP  C03  C02  C01  110.85  3.000
 QZP  C04  C02  C01  111.73  3.000
 QZP  H8   C03  H7   107.66  3.000
 QZP  H8   C03  H6   107.61  3.000
 QZP  H7   C03  H6   107.80  3.000
 QZP  H8   C03  C02  110.90  3.000
 QZP  H7   C03  C02  111.43  3.000
 QZP  H6   C03  C02  111.27  3.000
 QZP  H10  C04  H9   106.40  3.000
 QZP  H10  C04  C05  109.59  3.000
 QZP  H9   C04  C05  109.26  3.000
 QZP  H10  C04  C02  108.77  3.000
 QZP  H9   C04  C02  108.45  3.000
 QZP  C05  C04  C02  114.09  3.000
 QZP  C06  C05  C04  121.53  3.000
 QZP  C06  C05  C10  117.75  3.000
 QZP  C04  C05  C10  120.72  3.000
 QZP  H11  C06  C07  119.54  3.000
 QZP  H11  C06  C05  119.33  3.000
 QZP  C07  C06  C05  121.14  3.000
 QZP  H12  C07  C08  119.35  3.000
 QZP  H12  C07  C06  119.54  3.000
 QZP  C08  C07  C06  121.12  3.000
 QZP  C09  C08  C07  117.78  3.000
 QZP  C07  C08  C11  120.98  3.000
 QZP  C09  C08  C11  121.24  3.000
 QZP  H13  C09  C08  119.25  3.000
 QZP  H13  C09  C10  119.62  3.000
 QZP  C08  C09  C10  121.13  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  Var_01    C02  C04  C05  C10   -68.78  30.0  2
 QZP  Var_02    O12  C11  C08  C07  -178.83  30.0  2
 QZP  Var_03    C05  C04  C02  C01   -60.01  30.0  1
 QZP  Var_04    H6   C03  C02  C01    58.51  30.0  3
 QZP  Var_05    H2   C01  C02  C03   -56.26  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

