# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:54:00 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-propan-2-ylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(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
 4IA  4IA  '4-propan-2-ylbenzoic acid'  ligand  23  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4IA
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
 4IA  C10   C  C      0   0.392  -2.9073  -0.0311   0.0431
 4IA  C01   C  CH3    0  -0.644   3.5337  -0.2983   1.2812
 4IA  C03   C  CH3    0  -0.646   3.5485  -0.3388  -1.2393
 4IA  C04   C  CR6    0   0.162   1.4335   0.2125   0.0068
 4IA  C05   C  CR16   0  -0.322   0.6479   1.3614   0.0340
 4IA  C06   C  CR16   0  -0.272  -0.7385   1.2837   0.0447
 4IA  C07   C  CR6    0  -0.118  -1.3877   0.0531   0.0281
 4IA  C08   C  CR16   0  -0.275  -0.6027  -1.0983  -0.0005
 4IA  C09   C  CR16   0  -0.303   0.7814  -1.0209  -0.0106
 4IA  O11   O  O      0  -0.596  -3.5269   1.0502   0.0710
 4IA  O12   O  OC    -1  -0.596  -3.4054  -1.1738   0.0271
 4IA  H011  H  HCH3   0   0.228   4.6169  -0.1660   1.3029
 4IA  H012  H  HCH3   0   0.230   3.1197   0.1740   2.1729
 4IA  H013  H  HCH3   0   0.219   3.3322  -1.3692   1.3479
 4IA  H021  H  HCH1   0   0.236   3.2021   1.3669  -0.0091
 4IA  H031  H  HCH3   0   0.230   3.1414   0.0996  -2.1511
 4IA  H032  H  HCH3   0   0.229   4.6310  -0.2003  -1.2540
 4IA  H033  H  HCH3   0   0.218   3.3562  -1.4128  -1.2717
 4IA  H051  H  HCR6   0   0.237   1.1282   2.3339   0.0477
 4IA  H061  H  HCR6   0   0.238  -1.3265   2.1921   0.0669
 4IA  H081  H  HCR6   0   0.237  -1.0837  -2.0678  -0.0140
 4IA  H091  H  HCR6   0   0.238   1.3625  -1.9366  -0.0315
 4IA  C02   C  CH1    0  -0.321   2.9411   0.3039   0.0071

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
 4IA  O11  C10   deloc     1.247  0.020  1.247
 4IA  C08  C09   aromatic  1.386  0.020  1.386
 4IA  C08  C07   aromatic  1.394  0.020  1.394
 4IA  C10  O12   deloc     1.247  0.020  1.247
 4IA  C10  C07   single    1.522  0.020  1.522
 4IA  C09  C04   aromatic  1.395  0.020  1.395
 4IA  C07  C06   aromatic  1.391  0.020  1.391
 4IA  C03  C02   single    1.528  0.020  1.528
 4IA  C04  C02   single    1.510  0.020  1.510
 4IA  C04  C05   aromatic  1.392  0.020  1.392
 4IA  C06  C05   aromatic  1.389  0.020  1.389
 4IA  C02  C01   single    1.529  0.020  1.529
 4IA  C01  H011  single    0.970  0.020  1.090
 4IA  C01  H012  single    0.970  0.020  1.090
 4IA  C01  H013  single    0.970  0.020  1.090
 4IA  C02  H021  single    0.970  0.020  1.090
 4IA  C03  H031  single    0.970  0.020  1.090
 4IA  C03  H032  single    0.970  0.020  1.090
 4IA  C03  H033  single    0.970  0.020  1.090
 4IA  C05  H051  single    0.930  0.020  1.080
 4IA  C06  H061  single    0.930  0.020  1.080
 4IA  C08  H081  single    0.930  0.020  1.080
 4IA  C09  H091  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
 4IA  O12   C10  O11   126.64  3.000
 4IA  O12   C10  C07   116.71  3.000
 4IA  O11   C10  C07   116.64  3.000
 4IA  H013  C01  H012  107.74  3.000
 4IA  H013  C01  H011  107.51  3.000
 4IA  H012  C01  H011  107.94  3.000
 4IA  H013  C01  C02   111.45  3.000
 4IA  H012  C01  C02   111.33  3.000
 4IA  H011  C01  C02   110.70  3.000
 4IA  H033  C03  H032  107.41  3.000
 4IA  H033  C03  H031  107.75  3.000
 4IA  H032  C03  H031  107.94  3.000
 4IA  H033  C03  C02   111.59  3.000
 4IA  H032  C03  C02   110.60  3.000
 4IA  H031  C03  C02   111.37  3.000
 4IA  C09   C04  C05   117.78  3.000
 4IA  C05   C04  C02   120.89  3.000
 4IA  C09   C04  C02   121.33  3.000
 4IA  H051  C05  C06   119.48  3.000
 4IA  H051  C05  C04   119.36  3.000
 4IA  C06   C05  C04   121.16  3.000
 4IA  H061  C06  C07   119.28  3.000
 4IA  H061  C06  C05   119.71  3.000
 4IA  C07   C06  C05   121.02  3.000
 4IA  C08   C07  C06   117.91  3.000
 4IA  C06   C07  C10   120.98  3.000
 4IA  C08   C07  C10   121.11  3.000
 4IA  H081  C08  C09   119.58  3.000
 4IA  H081  C08  C07   119.33  3.000
 4IA  C09   C08  C07   121.09  3.000
 4IA  H091  C09  C08   119.20  3.000
 4IA  H091  C09  C04   119.74  3.000
 4IA  C08   C09  C04   121.06  3.000
 4IA  H021  C02  C04   107.26  3.000
 4IA  H021  C02  C03   107.55  3.000
 4IA  C04   C02  C03   111.79  3.000
 4IA  H021  C02  C01   107.60  3.000
 4IA  C04   C02  C01   111.30  3.000
 4IA  C03   C02  C01   111.10  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
 4IA  CONST_01  C07   C08  C09  C04     0.00   0.0  0
 4IA  CONST_02  C07   C06  C05  C04     0.00   0.0  0
 4IA  CONST_03  C08   C09  C04  C05     0.00   0.0  0
 4IA  CONST_04  C08   C07  C06  C05     0.00   0.0  0
 4IA  CONST_05  C09   C08  C07  C06     0.00   0.0  0
 4IA  CONST_06  C09   C04  C05  C06     0.00   0.0  0
 4IA  CONST_07  C09   C08  C07  C10   180.00   0.0  0
 4IA  CONST_08  C05   C06  C07  C10   180.00   0.0  0
 4IA  CONST_09  C08   C09  C04  C02   180.00   0.0  0
 4IA  CONST_10  C06   C05  C04  C02   180.00   0.0  0
 4IA  CONST_11  H081  C08  C09  C04   180.00   0.0  0
 4IA  CONST_12  H061  C06  C05  C04   180.00   0.0  0
 4IA  CONST_13  H091  C09  C04  C05   180.00   0.0  0
 4IA  CONST_14  H051  C05  C06  C07   180.00   0.0  0
 4IA  Var_01    C09   C04  C02  C01   -64.27  30.0  2
 4IA  Var_02    O11   C10  C07  C06    -0.02  30.0  2
 4IA  Var_03    H031  C03  C02  C04    55.98  30.0  3
 4IA  Var_04    H011  C01  C02  C04  -176.12  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
 4IA  plan-1  C10   0.020
 4IA  plan-1  C04   0.020
 4IA  plan-1  C05   0.020
 4IA  plan-1  C06   0.020
 4IA  plan-1  C07   0.020
 4IA  plan-1  C08   0.020
 4IA  plan-1  C09   0.020
 4IA  plan-1  H051  0.020
 4IA  plan-1  H061  0.020
 4IA  plan-1  H081  0.020
 4IA  plan-1  H091  0.020
 4IA  plan-1  C02   0.020
 4IA  plan-2  C10   0.020
 4IA  plan-2  C07   0.020
 4IA  plan-2  O11   0.020
 4IA  plan-2  O12   0.020

