# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 19:13:22 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1scc2C=CC(=C)C(=O)c12
#
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
 6EV  6EV  5-methylidene-3-(methylsulfanyl)-2-benzothiophen-4(5H)-one  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6EV
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
 6EV  C10  C  C2    0  -0.535   3.6190   1.5592   0.0313
 6EV  C01  C  CH3   0  -0.806  -3.6409   0.8577  -0.0231
 6EV  C03  C  CR5   0  -0.395  -1.0535  -0.0365  -0.0050
 6EV  S04  S  S2    0   0.280  -1.7956  -1.5880  -0.0185
 6EV  C05  C  CR15  0  -0.576  -0.2769  -2.3999  -0.0139
 6EV  C06  C  CR56  0   0.236   0.7604  -1.5205  -0.0021
 6EV  C07  C  CR16  0  -0.303   2.1752  -1.8193   0.0050
 6EV  C08  C  CR16  0  -0.287   3.0726  -0.8224   0.0163
 6EV  C09  C  CR6   0   0.018   2.6968   0.5870   0.0214
 6EV  C21  C  CR6   0   0.329   1.2466   0.9549   0.0150
 6EV  O22  O  O     0  -0.412   0.8612   2.1142   0.0190
 6EV  C23  C  CR56  0   0.060   0.3202  -0.1585   0.0031
 6EV  H1   H  H     0   0.273   4.6762   1.3292   0.0360
 6EV  H2   H  H     0   0.272   3.3436   2.6045   0.0356
 6EV  H4   H  HCH3  0   0.283  -3.8759   0.2732   0.8651
 6EV  H5   H  HCH3  0   0.303  -4.2636   1.7500  -0.0237
 6EV  H6   H  HCH3  0   0.284  -3.8572   0.2851  -0.9238
 6EV  H7   H  HCR5  0   0.307  -0.2422  -3.4787  -0.0205
 6EV  H8   H  HCR6  0   0.263   2.4947  -2.8533   0.0011
 6EV  H9   H  HCR6  0   0.263   4.1320  -1.0484   0.0213
 6EV  S02  S  S2    0   0.141  -1.9350   1.4502  -0.0016

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
 6EV  C01  S02  single    1.806  0.020  1.806
 6EV  O22  C21  double    1.222  0.020  1.222
 6EV  S02  C03  single    1.728  0.020  1.728
 6EV  C10  C09  double    1.340  0.020  1.340
 6EV  C21  C09  single    1.496  0.020  1.496
 6EV  C21  C23  single    1.448  0.020  1.448
 6EV  C09  C08  single    1.459  0.020  1.459
 6EV  C03  C23  aromatic  1.379  0.020  1.379
 6EV  C03  S04  aromatic  1.720  0.020  1.720
 6EV  C23  C06  aromatic  1.431  0.020  1.431
 6EV  C08  C07  double    1.341  0.020  1.341
 6EV  S04  C05  aromatic  1.722  0.020  1.722
 6EV  C06  C07  single    1.446  0.020  1.446
 6EV  C06  C05  aromatic  1.360  0.020  1.360
 6EV  C10  H1   single    0.930  0.020  1.080
 6EV  C10  H2   single    0.930  0.020  1.080
 6EV  C01  H4   single    0.970  0.020  1.090
 6EV  C01  H5   single    0.970  0.020  1.090
 6EV  C01  H6   single    0.970  0.020  1.090
 6EV  C05  H7   single    0.930  0.020  1.080
 6EV  C07  H8   single    0.930  0.020  1.080
 6EV  C08  H9   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
 6EV  H2   C10  H1   117.03  3.000
 6EV  H2   C10  C09  121.75  3.000
 6EV  H1   C10  C09  121.22  3.000
 6EV  H6   C01  H5   108.49  3.000
 6EV  H6   C01  H4   110.46  3.000
 6EV  H5   C01  H4   108.49  3.000
 6EV  H6   C01  S02  111.71  3.000
 6EV  H5   C01  S02  105.76  3.000
 6EV  H4   C01  S02  111.73  3.000
 6EV  C23  C03  S04  110.49  3.000
 6EV  S04  C03  S02  123.77  3.000
 6EV  C23  C03  S02  125.74  3.000
 6EV  C05  S04  C03   92.57  3.000
 6EV  H7   C05  C06  128.45  3.000
 6EV  H7   C05  S04  119.97  3.000
 6EV  C06  C05  S04  111.58  3.000
 6EV  C23  C06  C07  119.83  3.000
 6EV  C07  C06  C05  127.78  3.000
 6EV  C23  C06  C05  112.38  3.000
 6EV  H8   C07  C08  120.84  3.000
 6EV  H8   C07  C06  119.09  3.000
 6EV  C08  C07  C06  120.07  3.000
 6EV  H9   C08  C09  116.97  3.000
 6EV  H9   C08  C07  119.95  3.000
 6EV  C09  C08  C07  123.08  3.000
 6EV  C21  C09  C08  119.17  3.000
 6EV  C08  C09  C10  121.58  3.000
 6EV  C21  C09  C10  119.26  3.000
 6EV  C23  C21  O22  121.85  3.000
 6EV  C23  C21  C09  115.53  3.000
 6EV  O22  C21  C09  122.62  3.000
 6EV  C21  C23  C06  122.33  3.000
 6EV  C06  C23  C03  112.98  3.000
 6EV  C21  C23  C03  124.69  3.000
 6EV  C03  S02  C01  101.51  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
 6EV  CONST_01  C05  C06  C23  C03    0.00   0.0  0
 6EV  CONST_02  C06  C05  S04  C03    0.00   0.0  0
 6EV  CONST_03  C06  C23  C03  S04    0.00   0.0  0
 6EV  CONST_04  C23  C06  C05  S04    0.00   0.0  0
 6EV  CONST_05  C23  C03  S04  C05    0.00   0.0  0
 6EV  CONST_06  C21  C23  C03  S02    0.00   0.0  0
 6EV  CONST_07  C06  C23  C03  S02  180.00   0.0  0
 6EV  CONST_08  C05  S04  C03  S02  180.00   0.0  0
 6EV  CONST_09  H7   C05  S04  C03  180.00   0.0  0
 6EV  Var_01    C23  C03  S02  C01  179.78  30.0  2
 6EV  Var_02    H1   C10  C09  C08   -0.01  30.0  2
 6EV  Var_03    H4   C01  S02  C03   62.24  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
 6EV  plan-1  C10  0.020
 6EV  plan-1  C03  0.020
 6EV  plan-1  S04  0.020
 6EV  plan-1  C05  0.020
 6EV  plan-1  C06  0.020
 6EV  plan-1  C07  0.020
 6EV  plan-1  C08  0.020
 6EV  plan-1  C09  0.020
 6EV  plan-1  C21  0.020
 6EV  plan-1  O22  0.020
 6EV  plan-1  C23  0.020
 6EV  plan-1  H7   0.020
 6EV  plan-1  H8   0.020
 6EV  plan-1  H9   0.020
 6EV  plan-1  S02  0.020

