# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 22:48:13 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(/C#N)=C/1SCC(=O)N/1c2ccc(OC)cc2F
#
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
 64B  64B  'methyl (2Z)-cyano[3-(2-fluoro-4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate'  ligand  33  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_64B
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
 64B  C2   C  CSP   0   0.056  -0.4982  -1.6768  -0.1811
 64B  O21  O  O2    0  -0.459   4.6738  -1.1216  -0.5039
 64B  C4   C  C     0   0.627  -2.9262  -1.3720  -0.0306
 64B  O5   O  O     0  -0.452  -3.9448  -0.7203   0.0386
 64B  N3   N  NS    0  -0.248   0.3209  -2.4893  -0.2238
 64B  O6   O  O2    0  -0.457  -2.8857  -2.6905  -0.0318
 64B  C7   C  CH3   0  -0.426  -4.1269  -3.3918   0.0725
 64B  C8   C  C     0   0.258  -1.4712   0.5919  -0.1280
 64B  N9   N  NT    0  -0.631  -0.2967   1.2850  -0.2063
 64B  C10  C  C     0   0.592  -0.3738   2.6754  -0.1780
 64B  C11  C  CH2   0  -0.710  -1.7987   3.1268  -0.1020
 64B  S12  S  S2    0   0.224  -2.8433   1.6546  -0.0392
 64B  O13  O  O     0  -0.389   0.5960   3.3798  -0.2145
 64B  C14  C  CR6   0  -0.013   0.9787   0.6724  -0.2834
 64B  C15  C  CR16  0  -0.199   1.5693   0.3793  -1.5057
 64B  C16  C  CR16  0  -0.357   2.8067  -0.2220  -1.5545
 64B  C17  C  CR6   0   0.425   3.4834  -0.5326  -0.3685
 64B  C18  C  CR16  0  -0.556   2.9117  -0.2187   0.8643
 64B  C19  C  CR6   0   0.620   1.6713   0.3819   0.8758
 64B  F20  F  F     0  -0.293   1.1018   0.6766   2.0462
 64B  C22  C  CH3   0  -0.444   5.4261  -1.4276   0.6576
 64B  H2   H  HCH3  0   0.245  -4.7770  -3.1751  -0.7743
 64B  H3   H  HCH3  0   0.258  -3.8693  -4.4465   0.0695
 64B  H4   H  HCH3  0   0.245  -4.6425  -3.1462   0.9999
 64B  H6   H  HCH2  0   0.346  -1.9493   3.7363   0.7891
 64B  H7   H  HCH2  0   0.347  -2.0444   3.7304  -0.9765
 64B  H8   H  HCR6  0   0.289   1.0432   0.6130  -2.4218
 64B  H9   H  HCR6  0   0.280   3.2609  -0.4597  -2.5069
 64B  H10  H  HCR6  0   0.310   3.3976  -0.4330   1.8062
 64B  H11  H  HCH3  0   0.269   6.3434  -1.8970   0.3134
 64B  H12  H  HCH3  0   0.237   5.6784  -0.5274   1.2228
 64B  H13  H  HCH3  0   0.237   4.8976  -2.1246   1.3119
 64B  C1   C  C     0  -0.233  -1.5910  -0.7764  -0.1202

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
 64B  C16  C15  aromatic  1.377  0.020  1.377
 64B  C16  C17  aromatic  1.400  0.020  1.400
 64B  O21  C17  single    1.335  0.020  1.335
 64B  O21  C22  single    1.417  0.020  1.417
 64B  C15  C14  aromatic  1.389  0.020  1.389
 64B  C17  C18  aromatic  1.395  0.020  1.395
 64B  O13  C10  double    1.199  0.020  1.199
 64B  C14  N9   single    1.417  0.020  1.417
 64B  C14  C19  aromatic  1.381  0.020  1.381
 64B  C10  N9   single    1.393  0.020  1.393
 64B  C10  C11  single    1.497  0.020  1.497
 64B  C18  C19  aromatic  1.378  0.020  1.378
 64B  N9   C8   single    1.366  0.020  1.366
 64B  C19  F20  single    1.335  0.020  1.335
 64B  C11  S12  single    1.806  0.020  1.806
 64B  N3   C2   triple    1.155  0.020  1.155
 64B  C8   S12  single    1.738  0.020  1.738
 64B  C8   C1   double    1.374  0.020  1.374
 64B  C2   C1   single    1.417  0.020  1.417
 64B  C1   C4   single    1.465  0.020  1.465
 64B  C4   O5   double    1.211  0.020  1.211
 64B  C4   O6   single    1.319  0.020  1.319
 64B  O6   C7   single    1.429  0.020  1.429
 64B  C7   H2   single    0.970  0.020  1.090
 64B  C7   H3   single    0.970  0.020  1.090
 64B  C7   H4   single    0.970  0.020  1.090
 64B  C11  H6   single    0.970  0.020  1.090
 64B  C11  H7   single    0.970  0.020  1.090
 64B  C15  H8   single    0.930  0.020  1.080
 64B  C16  H9   single    0.930  0.020  1.080
 64B  C18  H10  single    0.930  0.020  1.080
 64B  C22  H11  single    0.970  0.020  1.090
 64B  C22  H12  single    0.970  0.020  1.090
 64B  C22  H13  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
 64B  N3   C2   C1   180.00  3.000
 64B  C22  O21  C17  119.04  3.000
 64B  O6   C4   O5   124.31  3.000
 64B  O6   C4   C1   112.23  3.000
 64B  O5   C4   C1   123.46  3.000
 64B  C7   O6   C4   117.62  3.000
 64B  H4   C7   H3   109.50  3.000
 64B  H4   C7   H2   109.55  3.000
 64B  H3   C7   H2   109.43  3.000
 64B  H4   C7   O6   111.26  3.000
 64B  H3   C7   O6   105.69  3.000
 64B  H2   C7   O6   111.34  3.000
 64B  S12  C8   N9   111.81  3.000
 64B  S12  C8   C1   122.68  3.000
 64B  N9   C8   C1   125.51  3.000
 64B  C14  N9   C10  118.85  3.000
 64B  C10  N9   C8   117.24  3.000
 64B  C14  N9   C8   123.89  3.000
 64B  O13  C10  C11  126.46  3.000
 64B  C11  C10  N9   110.78  3.000
 64B  O13  C10  N9   122.75  3.000
 64B  H7   C11  H6   108.36  3.000
 64B  H7   C11  S12  110.41  3.000
 64B  H6   C11  S12  110.32  3.000
 64B  H7   C11  C10  109.92  3.000
 64B  H6   C11  C10  109.98  3.000
 64B  S12  C11  C10  107.85  3.000
 64B  C11  S12  C8    92.29  3.000
 64B  C19  C14  C15  118.75  3.000
 64B  C19  C14  N9   119.78  3.000
 64B  C15  C14  N9   121.46  3.000
 64B  H8   C15  C16  120.09  3.000
 64B  H8   C15  C14  119.53  3.000
 64B  C16  C15  C14  120.38  3.000
 64B  H9   C16  C17  119.61  3.000
 64B  H9   C16  C15  120.31  3.000
 64B  C17  C16  C15  120.08  3.000
 64B  C18  C17  C16  120.05  3.000
 64B  C18  C17  O21  123.67  3.000
 64B  C16  C17  O21  116.28  3.000
 64B  H10  C18  C19  118.92  3.000
 64B  H10  C18  C17  122.77  3.000
 64B  C19  C18  C17  118.31  3.000
 64B  F20  C19  C18  119.18  3.000
 64B  F20  C19  C14  118.40  3.000
 64B  C18  C19  C14  122.41  3.000
 64B  H13  C22  H12  109.13  3.000
 64B  H13  C22  H11  108.82  3.000
 64B  H12  C22  H11  108.96  3.000
 64B  H13  C22  O21  111.83  3.000
 64B  H12  C22  O21  111.64  3.000
 64B  H11  C22  O21  106.36  3.000
 64B  C8   C1   C4   119.01  3.000
 64B  C4   C1   C2   116.56  3.000
 64B  C8   C1   C2   124.42  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
 64B  CONST_01  C17  C16  C15  C14    0.00   0.0  0
 64B  CONST_02  C17  C18  C19  C14    0.00   0.0  0
 64B  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 64B  CONST_04  C18  C19  C14  C15    0.00   0.0  0
 64B  CONST_05  C19  C14  C15  C16    0.00   0.0  0
 64B  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 64B  CONST_07  C16  C15  C14  N9   180.00   0.0  0
 64B  CONST_08  C18  C19  C14  N9   180.00   0.0  0
 64B  CONST_09  C11  C10  N9   C8     0.00   0.0  0
 64B  CONST_10  C14  N9   C10  C11  180.00   0.0  0
 64B  CONST_11  C15  C16  C17  O21  180.00   0.0  0
 64B  CONST_12  C19  C18  C17  O21  180.00   0.0  0
 64B  CONST_13  F20  C19  C14  N9     0.00   0.0  0
 64B  CONST_14  F20  C19  C14  C15  180.00   0.0  0
 64B  CONST_15  F20  C19  C18  C17  180.00   0.0  0
 64B  CONST_16  O13  C10  N9   C8   180.00   0.0  0
 64B  CONST_17  C14  N9   C10  O13    0.00   0.0  0
 64B  CONST_18  H8   C15  C14  N9     0.00   0.0  0
 64B  CONST_19  H9   C16  C15  C14  180.00   0.0  0
 64B  CONST_20  H10  C18  C19  C14  180.00   0.0  0
 64B  Var_01    C15  C14  N9   C8    91.45  30.0  2
 64B  Var_02    C10  C11  S12  C8    -0.60  30.0  1
 64B  Var_03    S12  C11  C10  N9     1.30  30.0  1
 64B  Var_04    S12  C8   N9   C10    1.16  30.0  1
 64B  Var_05    N9   C8   C1   C2     0.60  30.0  2
 64B  Var_06    C8   C1   C4   O5    -0.04  30.0  2
 64B  Var_07    H11  C22  O21  C17  179.86  30.0  3
 64B  Var_08    H2   C7   O6   C4    62.18  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
 64B  plan-1  O21  0.020
 64B  plan-1  N9   0.020
 64B  plan-1  C14  0.020
 64B  plan-1  C15  0.020
 64B  plan-1  C16  0.020
 64B  plan-1  C17  0.020
 64B  plan-1  C18  0.020
 64B  plan-1  C19  0.020
 64B  plan-1  F20  0.020
 64B  plan-1  H8   0.020
 64B  plan-1  H9   0.020
 64B  plan-1  H10  0.020
 64B  plan-2  C8   0.020
 64B  plan-2  N9   0.020
 64B  plan-2  C10  0.020
 64B  plan-2  C11  0.020
 64B  plan-2  O13  0.020
 64B  plan-2  C14  0.020
 64B  plan-3  C4   0.020
 64B  plan-3  O5   0.020
 64B  plan-3  O6   0.020
 64B  plan-3  C1   0.020

