# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 01:23:04 2022
#   Inital geometry file: a 84 line input string
#   Ligand name: 1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(CN2c3ccsc3C(=O)C[S]2(=O)=O)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
 H2C  H2C  1-[(4-fluorophenyl)methyl]-2,2-bis(oxidanylidene)thieno[3,2-c][1,2]thiazin-4-one  ligand  30  20  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H2C
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
 H2C  C13  C  CH2   0  -0.746  -7.2052   7.5909   -9.9466
 H2C  C12  C  C     0   0.428  -6.6509   6.4289  -10.7575
 H2C  C11  C  CR5   0  -0.385  -5.5275   6.7523  -11.5950
 H2C  C10  C  CR5   0   0.473  -4.9694   8.0050  -11.7866
 H2C  C3   C  CR16  0  -0.262  -3.6779   9.8003   -8.9981
 H2C  C4   C  CR16  0  -0.397  -2.5926   9.7518   -8.1388
 H2C  C5   C  CR6   0   0.520  -1.3727  10.2262   -8.5847
 H2C  C24  C  CR15  0  -0.434  -3.5554   6.6884  -13.0360
 H2C  C25  C  CR15  0  -0.197  -3.8200   7.9586  -12.6160
 H2C  C6   C  CR16  0  -0.396  -1.2036  10.7343   -9.8565
 H2C  C2   C  CR6   0   0.091  -3.5457  10.3100  -10.2870
 H2C  C7   C  CR16  0  -0.287  -2.3027  10.7685  -10.7051
 H2C  N9   N  N     0  -0.734  -5.4937   9.1528  -11.2235
 H2C  O17  O  O     0  -0.383  -7.1086   5.3128  -10.6402
 H2C  S14  S  S     0   1.349  -7.1333   9.1209  -10.8586
 H2C  S23  S  S2    0   0.287  -4.6675   5.5363  -12.4605
 H2C  H1   H  HCH2  0   0.353  -8.2498   7.4229   -9.6787
 H2C  H2   H  HCH2  0   0.355  -6.6163   7.7146   -9.0329
 H2C  H3   H  HCR6  0   0.269  -4.6361   9.4336   -8.6509
 H2C  H4   H  HCR6  0   0.280  -2.6929   9.3556   -7.1369
 H2C  H5   H  HCR5  0   0.317  -2.7455   6.3844  -13.6820
 H2C  H6   H  HCR5  0   0.300  -3.2216   8.8107  -12.8996
 H2C  H7   H  HCR6  0   0.280  -0.2361  11.0905  -10.1852
 H2C  H8   H  HCH2  0   0.289  -4.4274  10.6637  -12.2179
 H2C  H9   H  HCH2  0   0.306  -5.4035  11.1939  -10.8733
 H2C  H10  H  HCR6  0   0.268  -2.1825  11.1583  -11.7089
 H2C  C1   C  CH2   0  -0.391  -4.7365  10.3993  -11.2046
 H2C  O15  O  OS    0  -0.620  -7.9090   8.9410  -12.0695
 H2C  O16  O  OS    0  -0.622  -7.4029  10.2594  -10.0042
 H2C  F8   F  F     0  -0.313  -0.3229  10.1866   -7.7505

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
 H2C  C24  S23  aromatic  1.702  0.020  1.702
 H2C  C24  C25  aromatic  1.364  0.020  1.364
 H2C  S23  C11  aromatic  1.723  0.020  1.723
 H2C  C25  C10  aromatic  1.418  0.020  1.418
 H2C  C10  C11  aromatic  1.385  0.020  1.385
 H2C  C10  N9   single    1.382  0.020  1.382
 H2C  C11  C12  single    1.438  0.020  1.438
 H2C  O15  S14  double    1.449  0.020  1.449
 H2C  C1   N9   single    1.459  0.020  1.459
 H2C  C1   C2   single    1.506  0.020  1.506
 H2C  N9   S14  single    1.680  0.020  1.680
 H2C  O17  C12  double    1.212  0.020  1.212
 H2C  C12  C13  single    1.522  0.020  1.522
 H2C  C7   C2   aromatic  1.389  0.020  1.389
 H2C  C7   C6   aromatic  1.389  0.020  1.389
 H2C  S14  C13  single    1.783  0.020  1.783
 H2C  S14  O16  double    1.449  0.020  1.449
 H2C  C2   C3   aromatic  1.392  0.020  1.392
 H2C  C6   C5   aromatic  1.380  0.020  1.380
 H2C  C3   C4   aromatic  1.385  0.020  1.385
 H2C  C5   C4   aromatic  1.383  0.020  1.383
 H2C  C5   F8   single    1.341  0.020  1.341
 H2C  C13  H1   single    0.970  0.020  1.090
 H2C  C13  H2   single    0.970  0.020  1.090
 H2C  C3   H3   single    0.930  0.020  1.080
 H2C  C4   H4   single    0.930  0.020  1.080
 H2C  C24  H5   single    0.930  0.020  1.080
 H2C  C25  H6   single    0.930  0.020  1.080
 H2C  C6   H7   single    0.930  0.020  1.080
 H2C  C1   H8   single    0.970  0.020  1.090
 H2C  C1   H9   single    0.970  0.020  1.090
 H2C  C7   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
 H2C  H2   C13  H1   109.13  3.000
 H2C  H2   C13  S14  107.97  3.000
 H2C  H1   C13  S14  107.23  3.000
 H2C  H2   C13  C12  109.59  3.000
 H2C  H1   C13  C12  111.22  3.000
 H2C  S14  C13  C12  111.60  3.000
 H2C  O17  C12  C11  123.95  3.000
 H2C  O17  C12  C13  120.94  3.000
 H2C  C11  C12  C13  115.04  3.000
 H2C  S23  C11  C10  111.59  3.000
 H2C  C10  C11  C12  126.78  3.000
 H2C  S23  C11  C12  121.59  3.000
 H2C  N9   C10  C25  124.96  3.000
 H2C  N9   C10  C11  122.84  3.000
 H2C  C25  C10  C11  112.20  3.000
 H2C  H3   C3   C2   120.31  3.000
 H2C  H3   C3   C4   118.85  3.000
 H2C  C2   C3   C4   120.84  3.000
 H2C  H4   C4   C5   120.40  3.000
 H2C  H4   C4   C3   120.97  3.000
 H2C  C5   C4   C3   118.63  3.000
 H2C  F8   C5   C6   119.21  3.000
 H2C  F8   C5   C4   118.67  3.000
 H2C  C6   C5   C4   122.11  3.000
 H2C  H5   C24  S23  120.13  3.000
 H2C  H5   C24  C25  126.30  3.000
 H2C  S23  C24  C25  113.56  3.000
 H2C  H6   C25  C24  123.16  3.000
 H2C  H6   C25  C10  125.25  3.000
 H2C  C24  C25  C10  111.58  3.000
 H2C  H7   C6   C7   120.92  3.000
 H2C  H7   C6   C5   120.71  3.000
 H2C  C7   C6   C5   118.37  3.000
 H2C  C7   C2   C1   120.30  3.000
 H2C  C7   C2   C3   118.97  3.000
 H2C  C1   C2   C3   120.71  3.000
 H2C  H10  C7   C2   119.79  3.000
 H2C  H10  C7   C6   119.15  3.000
 H2C  C2   C7   C6   121.06  3.000
 H2C  S14  N9   C1   121.33  3.000
 H2C  S14  N9   C10  116.30  3.000
 H2C  C1   N9   C10  121.22  3.000
 H2C  O16  S14  O15  119.39  3.000
 H2C  O16  S14  N9   107.14  3.000
 H2C  O15  S14  N9   110.07  3.000
 H2C  O16  S14  C13  111.42  3.000
 H2C  N9   S14  C13   99.60  3.000
 H2C  O15  S14  C13  107.42  3.000
 H2C  C24  S23  C11   91.05  3.000
 H2C  H9   C1   H8   106.20  3.000
 H2C  H9   C1   N9   108.04  3.000
 H2C  H8   C1   N9   109.99  3.000
 H2C  H9   C1   C2   110.01  3.000
 H2C  H8   C1   C2   110.85  3.000
 H2C  N9   C1   C2   111.57  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
 H2C  CONST_01  C25  C24  S23  C11    0.00   0.0  0
 H2C  CONST_02  C24  C25  C10  C11    0.00   0.0  0
 H2C  CONST_03  S23  C24  C25  C10    0.00   0.0  0
 H2C  CONST_04  C24  S23  C11  C10    0.00   0.0  0
 H2C  CONST_05  C6   C7   C2   C3     0.00   0.0  0
 H2C  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 H2C  CONST_07  C7   C2   C3   C4     0.00   0.0  0
 H2C  CONST_08  C7   C6   C5   C4     0.00   0.0  0
 H2C  CONST_09  C2   C7   C6   C5     0.00   0.0  0
 H2C  CONST_10  C2   C3   C4   C5     0.00   0.0  0
 H2C  CONST_11  S23  C11  C10  C25    0.00   0.0  0
 H2C  CONST_12  F8   C5   C4   C3   180.00   0.0  0
 H2C  CONST_13  C1   C2   C3   C4   180.00   0.0  0
 H2C  CONST_14  C1   C2   C7   C6   180.00   0.0  0
 H2C  CONST_15  F8   C5   C6   C7   180.00   0.0  0
 H2C  CONST_16  H5   C24  S23  C11  180.00   0.0  0
 H2C  CONST_17  H6   C25  C10  C11  180.00   0.0  0
 H2C  CONST_18  H10  C7   C2   C3   180.00   0.0  0
 H2C  CONST_19  H7   C6   C5   C4   180.00   0.0  0
 H2C  CONST_20  H3   C3   C4   C5   180.00   0.0  0
 H2C  CONST_21  H4   C4   C5   C6   180.00   0.0  0
 H2C  Var_01    S23  C11  C12  C13  173.67  30.0  1
 H2C  Var_02    C10  N9   S14  C13   50.44  30.0  1
 H2C  Var_03    N9   S14  C13  C12  -55.58  30.0  1
 H2C  Var_04    S14  N9   C10  C11  -25.36  30.0  1
 H2C  Var_05    S14  C13  C12  C11   36.37  30.0  1
 H2C  Var_06    C2   C1   N9   C10  -68.49  30.0  2
 H2C  Var_07    N9   C1   C2   C3   -47.73  30.0  2

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
 H2C  plan-1  C3   0.020
 H2C  plan-1  C4   0.020
 H2C  plan-1  C5   0.020
 H2C  plan-1  C6   0.020
 H2C  plan-1  C2   0.020
 H2C  plan-1  C7   0.020
 H2C  plan-1  H3   0.020
 H2C  plan-1  H4   0.020
 H2C  plan-1  H7   0.020
 H2C  plan-1  H10  0.020
 H2C  plan-1  C1   0.020
 H2C  plan-1  F8   0.020
 H2C  plan-2  C12  0.020
 H2C  plan-2  C11  0.020
 H2C  plan-2  C10  0.020
 H2C  plan-2  C24  0.020
 H2C  plan-2  C25  0.020
 H2C  plan-2  N9   0.020
 H2C  plan-2  S23  0.020
 H2C  plan-2  H5   0.020
 H2C  plan-2  H6   0.020
 H2C  plan-3  C13  0.020
 H2C  plan-3  C12  0.020
 H2C  plan-3  C11  0.020
 H2C  plan-3  O17  0.020
 H2C  plan-4  C10  0.020
 H2C  plan-4  N9   0.020
 H2C  plan-4  S14  0.020
 H2C  plan-4  C1   0.020

