# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:40:15 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-methyl-2-(propanoyloxy)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Oc1c(C)cccc1C(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
 S3B  S3B  '3-methyl-2-(propanoyloxy)benzoic acid'  ligand  26  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_S3B
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
 S3B  C1   C  CR6    0   0.304  -0.4630   0.5722   0.3110
 S3B  O2   O  O2     0  -0.487   0.8446   0.4423   0.7309
 S3B  C3   C  C      0   0.610   1.7912   0.2919  -0.2117
 S3B  C4   C  CH2    0  -0.578   3.1101  -0.0740   0.4024
 S3B  C5   C  CH3    0  -0.665   4.2434  -0.1449  -0.6048
 S3B  O6   O  O      0  -0.440   1.5879   0.4945  -1.3777
 S3B  C7   C  CR6    0   0.024  -0.9868   1.8636   0.2739
 S3B  C8   C  CH3    0  -0.719  -0.1358   3.0542   0.6071
 S3B  C9   C  CR16   0  -0.319  -2.3232   2.0114  -0.0796
 S3B  C10  C  CR16   0  -0.236  -3.1051   0.9053  -0.3812
 S3B  C11  C  CR16   0  -0.319  -2.5561  -0.3643  -0.3225
 S3B  C12  C  CR6    0  -0.147  -1.2165  -0.5609   0.0119
 S3B  C13  C  C      0   0.413  -0.6595  -1.9856   0.0340
 S3B  O14  O  O      0  -0.576   0.5750  -2.1256  -0.0505
 S3B  O15  O  OC    -1  -0.589  -1.5058  -2.8943   0.1157
 S3B  H4   H  HCH2   0   0.266   3.3359   0.6521   1.1884
 S3B  H4A  H  HCH2   0   0.274   2.9807  -1.0315   0.9127
 S3B  H5   H  HCH3   0   0.237   5.1742  -0.4010  -0.1002
 S3B  H5A  H  HCH3   0   0.230   4.0587  -0.9034  -1.3642
 S3B  H5B  H  HCH3   0   0.229   4.3925   0.8090  -1.1098
 S3B  H8   H  HCH3   0   0.245   0.6946   3.1659  -0.0920
 S3B  H8A  H  HCH3   0   0.247  -0.7250   3.9691   0.5630
 S3B  H8B  H  HCH3   0   0.247   0.2930   2.9833   1.6075
 S3B  H9   H  HCR6   0   0.251  -2.7511   3.0058  -0.1220
 S3B  H10  H  HCR6   0   0.250  -4.1449   1.0367  -0.6525
 S3B  H11  H  HCR6   0   0.249  -3.1687  -1.2277  -0.5432

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
 S3B  C7   C1   aromatic  1.394  0.020  1.394
 S3B  O2   C1   single    1.379  0.020  1.379
 S3B  C1   C12  aromatic  1.393  0.020  1.393
 S3B  C3   O2   single    1.344  0.020  1.344
 S3B  C4   C3   single    1.500  0.020  1.500
 S3B  C3   O6   double    1.201  0.020  1.201
 S3B  C5   C4   single    1.518  0.020  1.518
 S3B  C4   H4   single    0.970  0.020  1.090
 S3B  C4   H4A  single    0.970  0.020  1.090
 S3B  C5   H5   single    0.970  0.020  1.090
 S3B  C5   H5A  single    0.970  0.020  1.090
 S3B  C5   H5B  single    0.970  0.020  1.090
 S3B  C8   C7   single    1.501  0.020  1.501
 S3B  C7   C9   aromatic  1.390  0.020  1.390
 S3B  C8   H8   single    0.970  0.020  1.090
 S3B  C8   H8A  single    0.970  0.020  1.090
 S3B  C8   H8B  single    0.970  0.020  1.090
 S3B  C9   C10  aromatic  1.388  0.020  1.388
 S3B  C9   H9   single    0.930  0.020  1.080
 S3B  C10  C11  aromatic  1.384  0.020  1.384
 S3B  C10  H10  single    0.930  0.020  1.080
 S3B  C12  C11  aromatic  1.395  0.020  1.395
 S3B  C11  H11  single    0.930  0.020  1.080
 S3B  C12  C13  single    1.530  0.020  1.530
 S3B  O14  C13  deloc     1.245  0.020  1.245
 S3B  C13  O15  deloc     1.245  0.020  1.245

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
 S3B  C12  C1   C7   122.99  3.000
 S3B  C12  C1   O2   120.09  3.000
 S3B  C7   C1   O2   116.84  3.000
 S3B  C3   O2   C1   117.68  3.000
 S3B  O6   C3   C4   125.98  3.000
 S3B  O6   C3   O2   122.87  3.000
 S3B  C4   C3   O2   111.06  3.000
 S3B  H4A  C4   H4   105.70  3.000
 S3B  H4A  C4   C5   110.94  3.000
 S3B  H4   C4   C5   110.72  3.000
 S3B  H4A  C4   C3   107.50  3.000
 S3B  H4   C4   C3   108.29  3.000
 S3B  C5   C4   C3   113.34  3.000
 S3B  H5B  C5   H5A  108.04  3.000
 S3B  H5B  C5   H5   107.67  3.000
 S3B  H5A  C5   H5   107.71  3.000
 S3B  H5B  C5   C4   111.64  3.000
 S3B  H5A  C5   C4   111.64  3.000
 S3B  H5   C5   C4   109.97  3.000
 S3B  C9   C7   C8   121.14  3.000
 S3B  C9   C7   C1   117.80  3.000
 S3B  C8   C7   C1   121.06  3.000
 S3B  H8B  C8   H8A  107.73  3.000
 S3B  H8B  C8   H8   107.16  3.000
 S3B  H8A  C8   H8   107.44  3.000
 S3B  H8B  C8   C7   112.02  3.000
 S3B  H8A  C8   C7   110.52  3.000
 S3B  H8   C8   C7   111.74  3.000
 S3B  H9   C9   C10  120.03  3.000
 S3B  H9   C9   C7   119.16  3.000
 S3B  C10  C9   C7   120.81  3.000
 S3B  H10  C10  C11  120.19  3.000
 S3B  H10  C10  C9   119.93  3.000
 S3B  C11  C10  C9   119.88  3.000
 S3B  H11  C11  C12  118.72  3.000
 S3B  H11  C11  C10  119.93  3.000
 S3B  C12  C11  C10  121.36  3.000
 S3B  C13  C12  C11  118.98  3.000
 S3B  C13  C12  C1   123.87  3.000
 S3B  C11  C12  C1   117.15  3.000
 S3B  O15  C13  O14  126.62  3.000
 S3B  O15  C13  C12  115.68  3.000
 S3B  O14  C13  C12  117.69  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
 S3B  CONST_01  C10  C9   C7   C1      0.00   0.0  0
 S3B  CONST_02  C10  C11  C12  C1      0.00   0.0  0
 S3B  CONST_03  C11  C12  C1   C7      0.00   0.0  0
 S3B  CONST_04  C11  C10  C9   C7      0.00   0.0  0
 S3B  CONST_05  C12  C1   C7   C9      0.00   0.0  0
 S3B  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 S3B  CONST_07  C9   C7   C1   O2    180.00   0.0  0
 S3B  CONST_08  C11  C12  C1   O2    180.00   0.0  0
 S3B  CONST_09  C13  C12  C1   C7    180.00   0.0  0
 S3B  CONST_10  C12  C1   C7   C8    180.00   0.0  0
 S3B  CONST_11  C10  C9   C7   C8    180.00   0.0  0
 S3B  CONST_12  C13  C12  C11  C10   180.00   0.0  0
 S3B  CONST_13  H9   C9   C7   C1    180.00   0.0  0
 S3B  CONST_14  H11  C11  C12  C1    180.00   0.0  0
 S3B  CONST_15  H10  C10  C9   C7    180.00   0.0  0
 S3B  Var_01    O14  C13  C12  C1    -20.40  30.0  2
 S3B  Var_02    C7   C1   O2   C3   -100.19  30.0  2
 S3B  Var_03    H8   C8   C7   C1     62.68  30.0  2
 S3B  Var_04    C4   C3   O2   C1   -170.07  30.0  1
 S3B  Var_05    C5   C4   C3   O2   -175.26  30.0  2
 S3B  Var_06    H5   C5   C4   C3    179.27  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
 S3B  plan-1  C1   0.020
 S3B  plan-1  O2   0.020
 S3B  plan-1  C7   0.020
 S3B  plan-1  C8   0.020
 S3B  plan-1  C9   0.020
 S3B  plan-1  C10  0.020
 S3B  plan-1  C11  0.020
 S3B  plan-1  C12  0.020
 S3B  plan-1  C13  0.020
 S3B  plan-1  H9   0.020
 S3B  plan-1  H10  0.020
 S3B  plan-1  H11  0.020
 S3B  plan-2  C12  0.020
 S3B  plan-2  C13  0.020
 S3B  plan-2  O14  0.020
 S3B  plan-2  O15  0.020
 S3B  plan-3  O2   0.020
 S3B  plan-3  C3   0.020
 S3B  plan-3  C4   0.020
 S3B  plan-3  O6   0.020

