# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:22:58 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 4-tert-butylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(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
 5R0  5R0  '4-tert-butylbenzoic acid '  ligand  27  13  .  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_5R0
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
 5R0  C10  C  CR16  0  -0.294   0.4397   1.1719  -0.0101
 5R0  C1   C  C     0   0.530  -3.1389  -0.0526  -0.0183
 5R0  C01  C  CH3   0  -0.632   3.1629   0.7585   1.2508
 5R0  C02  C  CT    0  -0.173   2.6816   0.0089   0.0009
 5R0  C03  C  CH3   0  -0.632   3.1698   0.7387  -1.2580
 5R0  C04  C  CH3   0  -0.668   3.2960  -1.3911   0.0139
 5R0  C05  C  CR6   0   0.202   1.1591  -0.0265  -0.0036
 5R0  C06  C  CR16  0  -0.324   0.4304  -1.2145  -0.0025
 5R0  C07  C  CR16  0  -0.233  -0.9558  -1.2085  -0.0074
 5R0  C08  C  CR6   0  -0.105  -1.6587  -0.0087  -0.0133
 5R0  C09  C  CR16  0  -0.246  -0.9427   1.1890  -0.0147
 5R0  O12  O  O     0  -0.442  -3.7837  -1.0749  -0.0147
 5R0  H1   H  HCR6  0   0.255   0.9666   2.1179  -0.0115
 5R0  H3   H  HCH3  0   0.230   2.8249   1.7952   1.2653
 5R0  H4   H  HCH3  0   0.231   2.8030   0.2770   2.1616
 5R0  H5   H  HCH3  0   0.231   4.2539   0.7690   1.2867
 5R0  H6   H  HCH3  0   0.231   4.2610   0.7496  -1.2880
 5R0  H7   H  HCH3  0   0.231   2.8155   0.2427  -2.1632
 5R0  H8   H  HCH3  0   0.230   2.8313   1.7750  -1.2912
 5R0  H9   H  HCH3  0   0.232   3.0057  -1.9582   0.8998
 5R0  H10  H  HCH3  0   0.232   3.0146  -1.9713  -0.8665
 5R0  H11  H  HCH3  0   0.240   4.3839  -1.3103   0.0187
 5R0  H12  H  HCR6  0   0.258   0.9379  -2.1692   0.0021
 5R0  H13  H  HCR6  0   0.262  -1.4907  -2.1491  -0.0066
 5R0  H14  H  HCR6  0   0.263  -1.4550   2.1414  -0.0193
 5R0  O2   O  OH1   0  -0.595  -3.6953   1.1518  -0.0270
 5R0  H2   H  HOH1  0   0.486  -4.6600   1.0670  -0.0310

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
 5R0  C01  C02  single    1.535  0.020  1.535
 5R0  C04  C02  single    1.529  0.020  1.529
 5R0  C02  C03  single    1.535  0.020  1.535
 5R0  C02  C05  single    1.523  0.020  1.523
 5R0  C05  C10  aromatic  1.398  0.020  1.398
 5R0  C05  C06  aromatic  1.394  0.020  1.394
 5R0  C10  C09  aromatic  1.383  0.020  1.383
 5R0  C06  C07  aromatic  1.386  0.020  1.386
 5R0  C09  C08  aromatic  1.395  0.020  1.395
 5R0  C07  C08  aromatic  1.391  0.020  1.391
 5R0  C08  C1   single    1.481  0.020  1.481
 5R0  C1   O12  double    1.209  0.020  1.209
 5R0  C10  H1   single    0.930  0.020  1.080
 5R0  C01  H3   single    0.970  0.020  1.090
 5R0  C01  H4   single    0.970  0.020  1.090
 5R0  C01  H5   single    0.970  0.020  1.090
 5R0  C03  H6   single    0.970  0.020  1.090
 5R0  C03  H7   single    0.970  0.020  1.090
 5R0  C03  H8   single    0.970  0.020  1.090
 5R0  C04  H9   single    0.970  0.020  1.090
 5R0  C04  H10  single    0.970  0.020  1.090
 5R0  C04  H11  single    0.970  0.020  1.090
 5R0  C06  H12  single    0.930  0.020  1.080
 5R0  C07  H13  single    0.930  0.020  1.080
 5R0  C09  H14  single    0.930  0.020  1.080
 5R0  C1   O2   single    1.327  0.020  1.327
 5R0  O2   H2   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
 5R0  H1   C10  C09  118.41  3.000
 5R0  H1   C10  C05  119.90  3.000
 5R0  C09  C10  C05  121.68  3.000
 5R0  O2   C1   O12  122.96  3.000
 5R0  O2   C1   C08  113.10  3.000
 5R0  O12  C1   C08  123.94  3.000
 5R0  H5   C01  H4   107.84  3.000
 5R0  H5   C01  H3   107.47  3.000
 5R0  H4   C01  H3   107.83  3.000
 5R0  H5   C01  C02  110.17  3.000
 5R0  H4   C01  C02  111.15  3.000
 5R0  H3   C01  C02  112.20  3.000
 5R0  C05  C02  C04  112.36  3.000
 5R0  C05  C02  C03  109.07  3.000
 5R0  C04  C02  C03  108.33  3.000
 5R0  C05  C02  C01  109.10  3.000
 5R0  C03  C02  C01  109.63  3.000
 5R0  C04  C02  C01  108.32  3.000
 5R0  H8   C03  H7   107.81  3.000
 5R0  H8   C03  H6   107.46  3.000
 5R0  H7   C03  H6   107.84  3.000
 5R0  H8   C03  C02  112.21  3.000
 5R0  H7   C03  C02  111.15  3.000
 5R0  H6   C03  C02  110.19  3.000
 5R0  H11  C04  H10  107.46  3.000
 5R0  H11  C04  H9   107.46  3.000
 5R0  H10  C04  H9   108.06  3.000
 5R0  H11  C04  C02  109.45  3.000
 5R0  H10  C04  C02  112.11  3.000
 5R0  H9   C04  C02  112.08  3.000
 5R0  C06  C05  C02  122.86  3.000
 5R0  C06  C05  C10  117.50  3.000
 5R0  C02  C05  C10  119.64  3.000
 5R0  H12  C06  C07  118.24  3.000
 5R0  H12  C06  C05  120.48  3.000
 5R0  C07  C06  C05  121.28  3.000
 5R0  H13  C07  C08  120.01  3.000
 5R0  H13  C07  C06  119.38  3.000
 5R0  C08  C07  C06  120.62  3.000
 5R0  C09  C08  C07  118.76  3.000
 5R0  C07  C08  C1   118.67  3.000
 5R0  C09  C08  C1   122.57  3.000
 5R0  H14  C09  C08  120.85  3.000
 5R0  H14  C09  C10  118.98  3.000
 5R0  C08  C09  C10  120.17  3.000
 5R0  H2   O2   C1   109.78  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
 5R0  CONST_01  C07  C06  C05  C10     0.00   0.0  0
 5R0  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 5R0  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 5R0  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 5R0  CONST_05  C09  C10  C05  C06     0.00   0.0  0
 5R0  CONST_06  C09  C08  C07  C06     0.00   0.0  0
 5R0  CONST_07  C1   C08  C09  C10   180.00   0.0  0
 5R0  CONST_08  C06  C07  C08  C1    180.00   0.0  0
 5R0  CONST_09  C09  C10  C05  C02   180.00   0.0  0
 5R0  CONST_10  C07  C06  C05  C02   180.00   0.0  0
 5R0  CONST_11  H12  C06  C05  C10   180.00   0.0  0
 5R0  CONST_12  H14  C09  C10  C05   180.00   0.0  0
 5R0  CONST_13  H13  C07  C06  C05   180.00   0.0  0
 5R0  CONST_14  H1   C10  C05  C06   180.00   0.0  0
 5R0  CONST_15  H2   O2   C1   C08   180.00   0.0  0
 5R0  Var_01    C01  C02  C05  C10    59.62  30.0  2
 5R0  Var_02    O12  C1   C08  C07     0.16  30.0  2
 5R0  Var_03    H3   C01  C02  C05   -61.95  30.0  3
 5R0  Var_04    H9   C04  C02  C05   -60.76  30.0  3
 5R0  Var_05    H6   C03  C02  C05  -178.37  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
 5R0  plan-1  C10  0.020
 5R0  plan-1  C1   0.020
 5R0  plan-1  C02  0.020
 5R0  plan-1  C05  0.020
 5R0  plan-1  C06  0.020
 5R0  plan-1  C07  0.020
 5R0  plan-1  C08  0.020
 5R0  plan-1  C09  0.020
 5R0  plan-1  H1   0.020
 5R0  plan-1  H12  0.020
 5R0  plan-1  H13  0.020
 5R0  plan-1  H14  0.020
 5R0  plan-2  C1   0.020
 5R0  plan-2  C08  0.020
 5R0  plan-2  O12  0.020
 5R0  plan-2  O2   0.020
 5R0  plan-2  H2   0.020

