# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:01:03 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (ethylsulfanyl)benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSc1ccccc1
#
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
 16M  16M  '(ethylsulfanyl)benzene   '  ligand  19  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16M
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
 16M  C9   C  CH3   0  -0.661   3.7722   0.3553   0.0367
 16M  C8   C  CH2   0  -0.567   2.3026   0.7413   0.0075
 16M  S7   S  S2    0   0.031   1.3172  -0.7664  -0.2109
 16M  C4   C  CR6   0  -0.099  -0.3516  -0.2128  -0.1061
 16M  C3   C  CR16  0  -0.269  -1.3386  -1.1973  -0.0121
 16M  C5   C  CR16  0  -0.262  -0.7287   1.1279  -0.1290
 16M  C6   C  CR16  0  -0.236  -2.0728   1.4739  -0.0561
 16M  C1   C  CR16  0  -0.272  -3.0524   0.4964   0.0340
 16M  C2   C  CR16  0  -0.242  -2.6759  -0.8418   0.0539
 16M  H1   H  HCH3  0   0.239   3.9934  -0.3210   0.8620
 16M  H2   H  HCH3  0   0.239   4.0790  -0.1259  -0.8918
 16M  H3   H  HCH3  0   0.252   4.3798   1.2506   0.1645
 16M  H4   H  HCH2  0   0.274   2.0123   1.2253   0.9406
 16M  H5   H  HCH2  0   0.272   2.1091   1.4346  -0.8115
 16M  H6   H  HCR6  0   0.262  -1.0613  -2.2445   0.0140
 16M  H7   H  HCR6  0   0.265   0.0111   1.9124  -0.2059
 16M  H8   H  HCR6  0   0.259  -2.3478   2.5208  -0.0724
 16M  H9   H  HCR6  0   0.256  -4.0975   0.7707   0.0898
 16M  H10  H  HCR6  0   0.260  -3.4271  -1.6172   0.1279

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
 16M  C1  C2   aromatic  1.390  0.020  1.390
 16M  C1  C6   aromatic  1.387  0.020  1.387
 16M  C2  C3   aromatic  1.385  0.020  1.385
 16M  C6  C5   aromatic  1.390  0.020  1.390
 16M  C3  C4   aromatic  1.397  0.020  1.397
 16M  C5  C4   aromatic  1.393  0.020  1.393
 16M  C4  S7   single    1.761  0.020  1.761
 16M  C9  C8   single    1.520  0.020  1.520
 16M  S7  C8   single    1.814  0.020  1.814
 16M  C9  H1   single    0.970  0.020  1.090
 16M  C9  H2   single    0.970  0.020  1.090
 16M  C9  H3   single    0.970  0.020  1.090
 16M  C8  H4   single    0.970  0.020  1.090
 16M  C8  H5   single    0.970  0.020  1.090
 16M  C3  H6   single    0.930  0.020  1.080
 16M  C5  H7   single    0.930  0.020  1.080
 16M  C6  H8   single    0.930  0.020  1.080
 16M  C1  H9   single    0.930  0.020  1.080
 16M  C2  H10  single    0.930  0.020  1.080

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
 16M  H3   C9  H2  107.80  3.000
 16M  H3   C9  H1  107.94  3.000
 16M  H2   C9  H1  108.30  3.000
 16M  H3   C9  C8  109.44  3.000
 16M  H2   C9  C8  111.59  3.000
 16M  H1   C9  C8  111.62  3.000
 16M  H5   C8  H4  108.26  3.000
 16M  H5   C8  S7  109.97  3.000
 16M  H4   C8  S7  109.10  3.000
 16M  H5   C8  C9  110.34  3.000
 16M  H4   C8  C9  110.71  3.000
 16M  S7   C8  C9  108.45  3.000
 16M  C4   S7  C8  104.26  3.000
 16M  C5   C4  C3  119.21  3.000
 16M  C5   C4  S7  123.92  3.000
 16M  C3   C4  S7  116.86  3.000
 16M  H6   C3  C2  119.60  3.000
 16M  H6   C3  C4  120.12  3.000
 16M  C2   C3  C4  120.28  3.000
 16M  H7   C5  C6  119.00  3.000
 16M  H7   C5  C4  120.96  3.000
 16M  C6   C5  C4  120.04  3.000
 16M  H8   C6  C1  120.21  3.000
 16M  H8   C6  C5  119.05  3.000
 16M  C1   C6  C5  120.73  3.000
 16M  H9   C1  C2  120.32  3.000
 16M  H9   C1  C6  120.47  3.000
 16M  C2   C1  C6  119.22  3.000
 16M  H10  C2  C1  120.18  3.000
 16M  H10  C2  C3  119.31  3.000
 16M  C1   C2  C3  120.51  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
 16M  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 16M  CONST_02  C1   C6  C5  C4     0.00   0.0  0
 16M  CONST_03  C6   C1  C2  C3     0.00   0.0  0
 16M  CONST_04  C6   C5  C4  C3     0.00   0.0  0
 16M  CONST_05  C2   C1  C6  C5     0.00   0.0  0
 16M  CONST_06  C2   C3  C4  C5     0.00   0.0  0
 16M  CONST_07  C2   C3  C4  S7   180.00   0.0  0
 16M  CONST_08  C6   C5  C4  S7   180.00   0.0  0
 16M  CONST_09  H10  C2  C3  C4   180.00   0.0  0
 16M  CONST_10  H8   C6  C5  C4   180.00   0.0  0
 16M  CONST_11  H9   C1  C2  C3   180.00   0.0  0
 16M  CONST_12  H7   C5  C4  C3   180.00   0.0  0
 16M  CONST_13  H6   C3  C4  C5   180.00   0.0  0
 16M  Var_01    C3   C4  S7  C8  -169.38  30.0  2
 16M  Var_02    H4   C8  S7  C4    55.16  30.0  3
 16M  Var_03    H1   C9  C8  S7   -60.74  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
 16M  plan-1  S7   0.020
 16M  plan-1  C4   0.020
 16M  plan-1  C3   0.020
 16M  plan-1  C5   0.020
 16M  plan-1  C6   0.020
 16M  plan-1  C1   0.020
 16M  plan-1  C2   0.020
 16M  plan-1  H6   0.020
 16M  plan-1  H7   0.020
 16M  plan-1  H8   0.020
 16M  plan-1  H9   0.020
 16M  plan-1  H10  0.020

