# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:07:43 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-methylsulfanylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc(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
 4MI  4MI  '4-methylsulfanylbenzoic acid'  ligand  19  11  .  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_4MI
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
 4MI  C01  C  CH3   0  -0.799   3.7603   1.1786  -0.0023
 4MI  S02  S  S2    0   0.066   3.0757  -0.4869  -0.0030
 4MI  C03  C  CR6   0  -0.104   1.3437  -0.2261   0.0111
 4MI  C04  C  CR16  0  -0.247   0.7416   1.0317   0.0298
 4MI  C05  C  CR16  0  -0.237  -0.6380   1.1395   0.0401
 4MI  C06  C  CR6   0  -0.098  -1.4465   0.0063   0.0310
 4MI  C07  C  CR16  0  -0.247  -0.8401  -1.2519   0.0122
 4MI  C08  C  CR16  0  -0.252   0.5353  -1.3676   0.0030
 4MI  C09  C  C     0   0.529  -2.9146   0.1830   0.0404
 4MI  O10  O  OH1   0  -0.596  -3.5760  -0.9667   0.0112
 4MI  O11  O  O     0  -0.444  -3.4648   1.2592   0.0705
 4MI  H1   H  HCH3  0   0.279   3.4633   1.7338  -0.8898
 4MI  H2   H  HCH3  0   0.279   3.4807   1.7274   0.8947
 4MI  H3   H  HCH3  0   0.299   4.8413   1.0557  -0.0135
 4MI  H4   H  HCR6  0   0.273   1.3365   1.9344   0.0360
 4MI  H5   H  HCR6  0   0.269  -1.0862   2.1241   0.0545
 4MI  H6   H  HCR6  0   0.271  -1.4355  -2.1544   0.0051
 4MI  H7   H  HCR6  0   0.272   0.9847  -2.3530  -0.0127
 4MI  H8   H  HOH1  0   0.487  -4.5296  -0.7984   0.0201

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
 4MI  O11  C09  double    1.209  0.020  1.209
 4MI  C09  O10  single    1.327  0.020  1.327
 4MI  C09  C06  single    1.479  0.020  1.479
 4MI  C05  C04  aromatic  1.384  0.020  1.384
 4MI  C05  C06  aromatic  1.392  0.020  1.392
 4MI  C04  C03  aromatic  1.395  0.020  1.395
 4MI  C06  C07  aromatic  1.397  0.020  1.397
 4MI  C03  C08  aromatic  1.399  0.020  1.399
 4MI  C03  S02  single    1.752  0.020  1.752
 4MI  C07  C08  aromatic  1.380  0.020  1.380
 4MI  C01  S02  single    1.801  0.020  1.801
 4MI  C01  H1   single    0.970  0.020  1.090
 4MI  C01  H2   single    0.970  0.020  1.090
 4MI  C01  H3   single    0.970  0.020  1.090
 4MI  C04  H4   single    0.930  0.020  1.080
 4MI  C05  H5   single    0.930  0.020  1.080
 4MI  C07  H6   single    0.930  0.020  1.080
 4MI  C08  H7   single    0.930  0.020  1.080
 4MI  O10  H8   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
 4MI  H3   C01  H2   108.71  3.000
 4MI  H3   C01  H1   108.69  3.000
 4MI  H2   C01  H1   110.17  3.000
 4MI  H3   C01  S02  105.86  3.000
 4MI  H2   C01  S02  111.66  3.000
 4MI  H1   C01  S02  111.58  3.000
 4MI  C03  S02  C01  103.78  3.000
 4MI  C08  C03  C04  119.12  3.000
 4MI  C08  C03  S02  116.74  3.000
 4MI  C04  C03  S02  124.14  3.000
 4MI  H4   C04  C05  118.92  3.000
 4MI  H4   C04  C03  121.03  3.000
 4MI  C05  C04  C03  120.05  3.000
 4MI  H5   C05  C06  120.02  3.000
 4MI  H5   C05  C04  118.94  3.000
 4MI  C06  C05  C04  121.04  3.000
 4MI  C09  C06  C07  122.60  3.000
 4MI  C07  C06  C05  118.76  3.000
 4MI  C09  C06  C05  118.64  3.000
 4MI  H6   C07  C08  118.60  3.000
 4MI  H6   C07  C06  120.86  3.000
 4MI  C08  C07  C06  120.54  3.000
 4MI  H7   C08  C07  119.33  3.000
 4MI  H7   C08  C03  120.18  3.000
 4MI  C07  C08  C03  120.50  3.000
 4MI  O11  C09  O10  123.02  3.000
 4MI  O10  C09  C06  113.03  3.000
 4MI  O11  C09  C06  123.94  3.000
 4MI  H8   O10  C09  109.88  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
 4MI  CONST_01  C06  C05  C04  C03    0.00   0.0  0
 4MI  CONST_02  C06  C07  C08  C03    0.00   0.0  0
 4MI  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 4MI  CONST_04  C07  C08  C03  C04    0.00   0.0  0
 4MI  CONST_05  C08  C03  C04  C05    0.00   0.0  0
 4MI  CONST_06  C08  C07  C06  C05    0.00   0.0  0
 4MI  CONST_07  C05  C04  C03  S02  180.00   0.0  0
 4MI  CONST_08  C07  C08  C03  S02  180.00   0.0  0
 4MI  CONST_09  C09  C06  C05  C04  180.00   0.0  0
 4MI  CONST_10  C09  C06  C07  C08  180.00   0.0  0
 4MI  CONST_11  H5   C05  C04  C03  180.00   0.0  0
 4MI  CONST_12  H6   C07  C08  C03  180.00   0.0  0
 4MI  CONST_13  H7   C08  C03  C04  180.00   0.0  0
 4MI  CONST_14  H4   C04  C05  C06  180.00   0.0  0
 4MI  CONST_15  H8   O10  C09  C06  180.00   0.0  0
 4MI  Var_01    C04  C03  S02  C01   -0.48  30.0  2
 4MI  Var_02    O11  C09  C06  C05   -0.84  30.0  3
 4MI  Var_03    H1   C01  S02  C03  -61.79  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
 4MI  plan-1  S02  0.020
 4MI  plan-1  C03  0.020
 4MI  plan-1  C04  0.020
 4MI  plan-1  C05  0.020
 4MI  plan-1  C06  0.020
 4MI  plan-1  C07  0.020
 4MI  plan-1  C08  0.020
 4MI  plan-1  C09  0.020
 4MI  plan-1  H4   0.020
 4MI  plan-1  H5   0.020
 4MI  plan-1  H6   0.020
 4MI  plan-1  H7   0.020
 4MI  plan-2  C06  0.020
 4MI  plan-2  C09  0.020
 4MI  plan-2  O10  0.020
 4MI  plan-2  O11  0.020
 4MI  plan-2  H8   0.020

