# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:29:06 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(dioxidosulfanyl)-4-methoxybenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[SH](=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
 MSB  MSB  1-(dioxidosulfanyl)-4-methoxybenzene  ligand  19  11  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MSB
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
 MSB  S    S  SH1   0   1.076   1.7488  -1.2169   4.4551
 MSB  OB1  O  OS    0  -0.667   2.6636  -2.2624   4.9014
 MSB  OB2  O  OS    0  -0.667   0.3641  -1.2215   4.9154
 MSB  CG   C  CR6   0  -0.283   1.7715  -1.1518   2.6991
 MSB  CD1  C  CR16  0  -0.199   0.7015  -0.5908   2.0177
 MSB  CD2  C  CR16  0  -0.202   2.8753  -1.6421   2.0049
 MSB  CE1  C  CR16  0  -0.373   0.7256  -0.5117   0.6354
 MSB  CE2  C  CR16  0  -0.331   2.9014  -1.5672   0.6296
 MSB  CZ   C  CR6   0   0.409   1.8295  -0.9977  -0.0685
 MSB  OH   O  O2    0  -0.457   1.9468  -0.9614  -1.3976
 MSB  CH   C  CH3   0  -0.442   0.9080  -0.3743  -2.1635
 MSB  HD1  H  HCR6  0   0.289  -0.1600  -0.2102   2.5496
 MSB  HD2  H  HCR6  0   0.287   3.7124  -2.0837   2.5282
 MSB  HE1  H  HCR6  0   0.296  -0.1216  -0.0725   0.1284
 MSB  HE2  H  HCR6  0   0.281   3.7519  -1.9506   0.0811
 MSB  HH1  H  HCH3  0   0.237  -0.0349  -0.9130  -2.0466
 MSB  HH2  H  HCH3  0   0.266   1.2218  -0.4355  -3.2019
 MSB  HH3  H  HCH3  0   0.237   0.7565   0.6750  -1.9002
 MSB  HS1  H  HSH1  0   0.241   2.2905  -0.0239   4.8028

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
 MSB  S    OB1  double    1.459  0.020  1.459
 MSB  S    OB2  double    1.459  0.020  1.459
 MSB  S    CG   single    1.757  0.020  1.757
 MSB  CG   CD1  aromatic  1.387  0.020  1.387
 MSB  CG   CD2  aromatic  1.393  0.020  1.393
 MSB  CD1  CE1  aromatic  1.385  0.020  1.385
 MSB  CD1  HD1  single    0.930  0.020  1.080
 MSB  CD2  CE2  aromatic  1.378  0.020  1.378
 MSB  CD2  HD2  single    0.930  0.020  1.080
 MSB  CE1  CZ   aromatic  1.396  0.020  1.396
 MSB  CE1  HE1  single    0.930  0.020  1.080
 MSB  CE2  CZ   aromatic  1.400  0.020  1.400
 MSB  CE2  HE2  single    0.930  0.020  1.080
 MSB  CZ   OH   single    1.335  0.020  1.335
 MSB  OH   CH   single    1.418  0.020  1.418
 MSB  CH   HH1  single    0.970  0.020  1.090
 MSB  CH   HH2  single    0.970  0.020  1.090
 MSB  CH   HH3  single    0.970  0.020  1.090
 MSB  HS1  S    single    1.200  0.020  1.300

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
 MSB  HS1  S    CG   102.63  3.000
 MSB  HS1  S    OB2  107.52  3.000
 MSB  CG   S    OB2  109.12  3.000
 MSB  HS1  S    OB1  107.55  3.000
 MSB  CG   S    OB1  108.91  3.000
 MSB  OB2  S    OB1  119.75  3.000
 MSB  CD2  CG   CD1  120.58  3.000
 MSB  CD2  CG   S    119.68  3.000
 MSB  CD1  CG   S    119.73  3.000
 MSB  HD1  CD1  CE1  118.99  3.000
 MSB  HD1  CD1  CG   121.01  3.000
 MSB  CE1  CD1  CG   120.00  3.000
 MSB  HD2  CD2  CE2  119.38  3.000
 MSB  HD2  CD2  CG   121.06  3.000
 MSB  CE2  CD2  CG   119.56  3.000
 MSB  HE1  CE1  CZ   121.65  3.000
 MSB  HE1  CE1  CD1  118.55  3.000
 MSB  CZ   CE1  CD1  119.80  3.000
 MSB  HE2  CE2  CZ   119.54  3.000
 MSB  HE2  CE2  CD2  120.11  3.000
 MSB  CZ   CE2  CD2  120.35  3.000
 MSB  OH   CZ   CE2  116.12  3.000
 MSB  OH   CZ   CE1  124.19  3.000
 MSB  CE2  CZ   CE1  119.70  3.000
 MSB  CH   OH   CZ   118.99  3.000
 MSB  HH3  CH   HH2  108.94  3.000
 MSB  HH3  CH   HH1  109.16  3.000
 MSB  HH2  CH   HH1  108.89  3.000
 MSB  HH3  CH   OH   111.67  3.000
 MSB  HH2  CH   OH   106.34  3.000
 MSB  HH1  CH   OH   111.75  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
 MSB  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 MSB  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 MSB  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 MSB  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 MSB  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 MSB  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 MSB  CONST_07  CE1  CD1  CG   S    180.00   0.0  0
 MSB  CONST_08  CE2  CD2  CG   S    180.00   0.0  0
 MSB  CONST_09  OH   CZ   CE1  CD1  180.00   0.0  0
 MSB  CONST_10  OH   CZ   CE2  CD2  180.00   0.0  0
 MSB  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 MSB  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 MSB  CONST_13  HD2  CD2  CG   CD1  180.00   0.0  0
 MSB  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 MSB  Var_01    CD1  CG   S    OB1  158.24  30.0  2
 MSB  Var_02    HH1  CH   OH   CZ   -62.48  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
 MSB  plan-1  S    0.020
 MSB  plan-1  CG   0.020
 MSB  plan-1  CD1  0.020
 MSB  plan-1  CD2  0.020
 MSB  plan-1  CE1  0.020
 MSB  plan-1  CE2  0.020
 MSB  plan-1  CZ   0.020
 MSB  plan-1  OH   0.020
 MSB  plan-1  HD1  0.020
 MSB  plan-1  HD2  0.020
 MSB  plan-1  HE1  0.020
 MSB  plan-1  HE2  0.020

