# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:49:16 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  24  12  .  2021-08-05  2021-08-05  
;
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   0.529  -2.8660   0.0057  -0.0090
 4IA  C01   C  CH3   0  -0.646   3.5141  -0.3321   1.2589
 4IA  C03   C  CH3   0  -0.646   3.5232  -0.3451  -1.2645
 4IA  C04   C  CR6   0   0.177   1.4179   0.1974  -0.0107
 4IA  C05   C  CR16  0  -0.318   0.6356   1.3498  -0.0011
 4IA  C06   C  CR16  0  -0.236  -0.7474   1.2755  -0.0008
 4IA  C07   C  CR6   0  -0.103  -1.3856   0.0379  -0.0099
 4IA  C08   C  CR16  0  -0.243  -0.6113  -1.1231  -0.0193
 4IA  C09   C  CR16  0  -0.296   0.7698  -1.0383  -0.0195
 4IA  O11   O  O     0  -0.443  -3.5622   0.9937   0.0003
 4IA  O12   O  OH1   0  -0.595  -3.3611  -1.2253  -0.0199
 4IA  H011  H  HCH3  0   0.234   4.5967  -0.1975   1.2799
 4IA  H012  H  HCH3  0   0.234   3.1008   0.1286   2.1566
 4IA  H013  H  HCH3  0   0.222   3.3158  -1.4041   1.3118
 4IA  H021  H  HCH1  0   0.245   3.1870   1.3490  -0.0132
 4IA  H031  H  HCH3  0   0.234   3.1139   0.1039  -2.1700
 4IA  H032  H  HCH3  0   0.234   4.6053  -0.2074  -1.2804
 4IA  H033  H  HCH3  0   0.221   3.3292  -1.4184  -1.3067
 4IA  H051  H  HCR6  0   0.255   1.1152   2.3214   0.0062
 4IA  H061  H  HCR6  0   0.263  -1.3326   2.1856   0.0068
 4IA  H081  H  HCR6  0   0.264  -1.0768  -2.0993  -0.0263
 4IA  H091  H  HCR6  0   0.256   1.3509  -1.9528  -0.0261
 4IA  H1    H  HOH1  0   0.487  -4.3290  -1.1891  -0.0196
 4IA  C02   C  CH1   0  -0.327   2.9241   0.2868  -0.0083

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   double    1.209  0.020  1.209
 4IA  C08  C09   aromatic  1.384  0.020  1.384
 4IA  C08  C07   aromatic  1.396  0.020  1.396
 4IA  C10  O12   single    1.327  0.020  1.327
 4IA  C10  C07   single    1.481  0.020  1.481
 4IA  C09  C04   aromatic  1.395  0.020  1.395
 4IA  C07  C06   aromatic  1.393  0.020  1.393
 4IA  C03  C02   single    1.528  0.020  1.528
 4IA  C04  C02   single    1.509  0.020  1.509
 4IA  C04  C05   aromatic  1.393  0.020  1.393
 4IA  C06  C05   aromatic  1.385  0.020  1.385
 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
 4IA  O12  H1    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
 4IA  O12   C10  O11   122.93  3.000
 4IA  O12   C10  C07   113.15  3.000
 4IA  O11   C10  C07   123.92  3.000
 4IA  H013  C01  H012  107.83  3.000
 4IA  H013  C01  H011  107.49  3.000
 4IA  H012  C01  H011  107.95  3.000
 4IA  H013  C01  C02   111.58  3.000
 4IA  H012  C01  C02   111.41  3.000
 4IA  H011  C01  C02   110.42  3.000
 4IA  H033  C03  H032  107.45  3.000
 4IA  H033  C03  H031  107.82  3.000
 4IA  H032  C03  H031  107.95  3.000
 4IA  H033  C03  C02   111.63  3.000
 4IA  H032  C03  C02   110.40  3.000
 4IA  H031  C03  C02   111.42  3.000
 4IA  C09   C04  C05   118.15  3.000
 4IA  C05   C04  C02   120.77  3.000
 4IA  C09   C04  C02   121.07  3.000
 4IA  H051  C05  C06   119.34  3.000
 4IA  H051  C05  C04   119.56  3.000
 4IA  C06   C05  C04   121.10  3.000
 4IA  H061  C06  C07   119.98  3.000
 4IA  H061  C06  C05   119.67  3.000
 4IA  C07   C06  C05   120.35  3.000
 4IA  C08   C07  C06   119.02  3.000
 4IA  C06   C07  C10   118.52  3.000
 4IA  C08   C07  C10   122.45  3.000
 4IA  H081  C08  C09   119.01  3.000
 4IA  H081  C08  C07   120.81  3.000
 4IA  C09   C08  C07   120.19  3.000
 4IA  H091  C09  C08   118.92  3.000
 4IA  H091  C09  C04   119.90  3.000
 4IA  C08   C09  C04   121.19  3.000
 4IA  H1    O12  C10   109.77  3.000
 4IA  H021  C02  C04   107.30  3.000
 4IA  H021  C02  C03   107.67  3.000
 4IA  C04   C02  C03   111.44  3.000
 4IA  H021  C02  C01   107.70  3.000
 4IA  C04   C02  C01   111.26  3.000
 4IA  C03   C02  C01   111.26  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  CONST_15  H1    O12  C10  C07   180.00   0.0  0
 4IA  Var_01    C09   C04  C02  C01   -63.10  30.0  2
 4IA  Var_02    O11   C10  C07  C06    -0.06  30.0  3
 4IA  Var_03    H031  C03  C02  C04    55.96  30.0  3
 4IA  Var_04    H011  C01  C02  C04  -176.00  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
 4IA  plan-2  H1    0.020

