# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 10:35:10 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  27  15  .  2021-08-23  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.341  -0.4668   0.5083   0.2828
 S3B  O2    O  O2    0  -0.485   0.8295   0.3260   0.6984
 S3B  C3    C  C     0   0.599   1.7884   0.2310  -0.2486
 S3B  C4    C  CH2   0  -0.581   3.1248  -0.0525   0.3671
 S3B  C5    C  CH3   0  -0.666   4.2546  -0.0852  -0.6460
 S3B  O6    O  O     0  -0.421   1.5564   0.3826  -1.4148
 S3B  C7    C  CR6   0   0.032  -0.9494   1.8120   0.2320
 S3B  C8    C  CH3   0  -0.722  -0.0626   2.9778   0.5531
 S3B  C9    C  CR16  0  -0.297  -2.2819   1.9947  -0.1216
 S3B  C10   C  CR16  0  -0.231  -3.1056   0.9175  -0.4126
 S3B  C11   C  CR16  0  -0.290  -2.6086  -0.3710  -0.3452
 S3B  C12   C  CR6   0  -0.129  -1.2738  -0.5941  -0.0035
 S3B  C13   C  C     0   0.542  -0.7268  -1.9752   0.0377
 S3B  O14   O  O     0  -0.431   0.4459  -2.2578  -0.0113
 S3B  O15   O  OH1   0  -0.591  -1.6836  -2.8892   0.1247
 S3B  H4    H  HCH2  0   0.277   3.3122   0.6998   1.1379
 S3B  H4A   H  HCH2  0   0.281   3.0502  -1.0048   0.8998
 S3B  H5    H  HCH3  0   0.241   5.1998  -0.2761  -0.1400
 S3B  H5A   H  HCH3  0   0.233   4.1084  -0.8711  -1.3856
 S3B  H5B   H  HCH3  0   0.233   4.3473   0.8632  -1.1739
 S3B  H8    H  HCH3  0   0.253   0.7453   3.0815  -0.1731
 S3B  H8A   H  HCH3  0   0.256  -0.6335   3.9045   0.5410
 S3B  H8B   H  HCH3  0   0.255   0.3955   2.8818   1.5377
 S3B  H9    H  HCR6  0   0.267  -2.6772   3.0015  -0.1728
 S3B  H10   H  HCR6  0   0.269  -4.1385   1.0846  -0.6859
 S3B  H11   H  HCR6  0   0.275  -3.2591  -1.2031  -0.5736
 S3B  HO15  H  HOH1  0   0.489  -1.2921  -3.7756   0.1114

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  1.391  0.020  1.391
 S3B  O2   C1    single    1.373  0.020  1.373
 S3B  C1   C12   aromatic  1.396  0.020  1.396
 S3B  C3   O2    single    1.351  0.020  1.351
 S3B  C4   C3    single    1.498  0.020  1.498
 S3B  C3   O6    double    1.199  0.020  1.199
 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    1.500  0.020  1.500
 S3B  C7   C9    aromatic  1.391  0.020  1.391
 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  1.387  0.020  1.387
 S3B  C9   H9    single    0.930  0.020  1.080
 S3B  C10  C11   aromatic  1.383  0.020  1.383
 S3B  C10  H10   single    0.930  0.020  1.080
 S3B  C12  C11   aromatic  1.396  0.020  1.396
 S3B  C11  H11   single    0.930  0.020  1.080
 S3B  C12  C13   single    1.486  0.020  1.486
 S3B  O14  C13   double    1.207  0.020  1.207
 S3B  C13  O15   single    1.326  0.020  1.326
 S3B  O15  HO15  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
 S3B  C12   C1   C7   122.14  3.000
 S3B  C12   C1   O2   120.19  3.000
 S3B  C7    C1   O2   117.58  3.000
 S3B  C3    O2   C1   117.85  3.000
 S3B  O6    C3   C4   126.61  3.000
 S3B  O6    C3   O2   122.39  3.000
 S3B  C4    C3   O2   110.99  3.000
 S3B  H4A   C4   H4   105.52  3.000
 S3B  H4A   C4   C5   110.92  3.000
 S3B  H4    C4   C5   110.96  3.000
 S3B  H4A   C4   C3   107.70  3.000
 S3B  H4    C4   C3   108.20  3.000
 S3B  C5    C4   C3   113.18  3.000
 S3B  H5B   C5   H5A  108.09  3.000
 S3B  H5B   C5   H5   107.70  3.000
 S3B  H5A   C5   H5   107.79  3.000
 S3B  H5B   C5   C4   111.59  3.000
 S3B  H5A   C5   C4   111.64  3.000
 S3B  H5    C5   C4   109.86  3.000
 S3B  C9    C7   C8   121.26  3.000
 S3B  C9    C7   C1   117.70  3.000
 S3B  C8    C7   C1   121.03  3.000
 S3B  H8B   C8   H8A  107.78  3.000
 S3B  H8B   C8   H8   107.35  3.000
 S3B  H8A   C8   H8   107.46  3.000
 S3B  H8B   C8   C7   111.93  3.000
 S3B  H8A   C8   C7   110.44  3.000
 S3B  H8    C8   C7   111.67  3.000
 S3B  H9    C9   C10  119.70  3.000
 S3B  H9    C9   C7   118.95  3.000
 S3B  C10   C9   C7   121.35  3.000
 S3B  H10   C10  C11  119.97  3.000
 S3B  H10   C10  C9   120.02  3.000
 S3B  C11   C10  C9   120.01  3.000
 S3B  H11   C11  C12  120.29  3.000
 S3B  H11   C11  C10  119.40  3.000
 S3B  C12   C11  C10  120.30  3.000
 S3B  C13   C12  C11  120.49  3.000
 S3B  C13   C12  C1   121.03  3.000
 S3B  C11   C12  C1   118.48  3.000
 S3B  O15   C13  O14  122.83  3.000
 S3B  O15   C13  C12  112.14  3.000
 S3B  O14   C13  C12  125.03  3.000
 S3B  HO15  O15  C13  109.75  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  CONST_16  HO15  O15  C13  C12   180.00   0.0  0
 S3B  Var_01    O14   C13  C12  C1    -18.80  30.0  2
 S3B  Var_02    C7    C1   O2   C3    -95.14  30.0  2
 S3B  Var_03    H8    C8   C7   C1     65.21  30.0  2
 S3B  Var_04    C4    C3   O2   C1   -176.36  30.0  1
 S3B  Var_05    C5    C4   C3   O2   -176.48  30.0  2
 S3B  Var_06    H5    C5   C4   C3    178.95  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-2  HO15  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

