# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:42:22 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 4-(methylsulfanyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc(N)cc1
#
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
 4JM  4JM  4-(methylsulfanyl)aniline  ligand  18  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4JM
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
 4JM  C1  C  CR6   0  -0.140  -0.5646   0.2229   0.1237
 4JM  C2  C  CR16  0  -0.258   0.2792   1.3299   0.0280
 4JM  C3  C  CR16  0  -0.310   1.6512   1.1763  -0.0524
 4JM  C4  C  CR6   0   0.285   2.2372  -0.0955  -0.0499
 4JM  C5  C  CR16  0  -0.307   1.3867  -1.2001   0.0415
 4JM  C6  C  CR16  0  -0.252   0.0113  -1.0436   0.1317
 4JM  N   N  NH2   0  -0.860   3.6031  -0.2506  -0.1915
 4JM  S   S  S2    0   0.017  -2.2992   0.5296   0.2617
 4JM  C   C  CH3   0  -0.792  -3.0321  -1.0893  -0.0336
 4JM  H1  H  HCR6  0   0.258  -0.1361   2.3312   0.0142
 4JM  H2  H  HCR6  0   0.259   2.2793   2.0564  -0.1274
 4JM  H3  H  HCR6  0   0.257   1.8037  -2.2007   0.0465
 4JM  H4  H  HCR6  0   0.260  -0.6026  -1.9315   0.2096
 4JM  H5  H  HNH2  0   0.377   4.1570   0.5349   0.1114
 4JM  H6  H  HNH2  0   0.377   3.9763  -1.1161   0.1651
 4JM  H7  H  HCH3  0   0.271  -2.7087  -1.5051  -0.9867
 4JM  H8  H  HCH3  0   0.269  -2.8131  -1.7918   0.7683
 4JM  H9  H  HCH3  0   0.290  -4.1087  -0.9331  -0.0677

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
 4JM  C5  C6  aromatic  1.387  0.020  1.387
 4JM  C5  C4  aromatic  1.397  0.020  1.397
 4JM  C   S   single    1.801  0.020  1.801
 4JM  C6  C1  aromatic  1.391  0.020  1.391
 4JM  N   C4  single    1.382  0.020  1.382
 4JM  C4  C3  aromatic  1.400  0.020  1.400
 4JM  C1  S   single    1.767  0.020  1.767
 4JM  C1  C2  aromatic  1.395  0.020  1.395
 4JM  C3  C2  aromatic  1.383  0.020  1.383
 4JM  C2  H1  single    0.930  0.020  1.080
 4JM  C3  H2  single    0.930  0.020  1.080
 4JM  C5  H3  single    0.930  0.020  1.080
 4JM  C6  H4  single    0.930  0.020  1.080
 4JM  N   H5  single    0.890  0.020  1.040
 4JM  N   H6  single    0.890  0.020  1.040
 4JM  C   H7  single    0.970  0.020  1.090
 4JM  C   H8  single    0.970  0.020  1.090
 4JM  C   H9  single    0.970  0.020  1.090

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
 4JM  S   C1  C6  124.33  3.000
 4JM  S   C1  C2  117.47  3.000
 4JM  C6  C1  C2  118.19  3.000
 4JM  H1  C2  C3  118.81  3.000
 4JM  H1  C2  C1  120.14  3.000
 4JM  C3  C2  C1  121.05  3.000
 4JM  H2  C3  C4  119.68  3.000
 4JM  H2  C3  C2  119.26  3.000
 4JM  C4  C3  C2  121.06  3.000
 4JM  N   C4  C5  121.31  3.000
 4JM  N   C4  C3  121.02  3.000
 4JM  C5  C4  C3  117.61  3.000
 4JM  H3  C5  C6  119.03  3.000
 4JM  H3  C5  C4  119.73  3.000
 4JM  C6  C5  C4  121.24  3.000
 4JM  H4  C6  C5  118.33  3.000
 4JM  H4  C6  C1  120.83  3.000
 4JM  C5  C6  C1  120.85  3.000
 4JM  H6  N   H5  111.07  3.000
 4JM  H6  N   C4  115.22  3.000
 4JM  H5  N   C4  115.15  3.000
 4JM  C   S   C1  103.33  3.000
 4JM  H9  C   H8  108.35  3.000
 4JM  H9  C   H7  108.73  3.000
 4JM  H8  C   H7  109.80  3.000
 4JM  H9  C   S   106.18  3.000
 4JM  H8  C   S   112.17  3.000
 4JM  H7  C   S   111.46  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
 4JM  CONST_01  C4  C5  C6  C1    0.00   0.0  0
 4JM  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 4JM  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 4JM  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4JM  CONST_05  C6  C5  C4  C3    0.00   0.0  0
 4JM  CONST_06  C6  C1  C2  C3    0.00   0.0  0
 4JM  CONST_07  N   C4  C3  C2  180.00   0.0  0
 4JM  CONST_08  S   C1  C2  C3  180.00   0.0  0
 4JM  CONST_09  S   C1  C6  C5  180.00   0.0  0
 4JM  CONST_10  N   C4  C5  C6  180.00   0.0  0
 4JM  CONST_11  H3  C5  C6  C1  180.00   0.0  0
 4JM  CONST_12  H2  C3  C2  C1  180.00   0.0  0
 4JM  CONST_13  H4  C6  C1  C2  180.00   0.0  0
 4JM  CONST_14  H1  C2  C3  C4  180.00   0.0  0
 4JM  Var_01    H7  C   S   C1  -55.68  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
 4JM  plan-1  C1  0.020
 4JM  plan-1  C2  0.020
 4JM  plan-1  C3  0.020
 4JM  plan-1  C4  0.020
 4JM  plan-1  C5  0.020
 4JM  plan-1  C6  0.020
 4JM  plan-1  N   0.020
 4JM  plan-1  S   0.020
 4JM  plan-1  H1  0.020
 4JM  plan-1  H2  0.020
 4JM  plan-1  H3  0.020
 4JM  plan-1  H4  0.020
 4JM  plan-2  C4  0.020
 4JM  plan-2  N   0.020
 4JM  plan-2  H5  0.020
 4JM  plan-2  H6  0.020

