# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 08:45:53 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
#
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
 7L7  7L7  'methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate'  ligand  29  20  .  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_7L7
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
 7L7  C1   C  C     0  -0.234  -1.3212   0.4677   0.0864
 7L7  C2   C  C     0   0.628  -2.7849   0.5008   0.0408
 7L7  C3   C  CSP   0   0.057  -0.6583   1.7197   0.0628
 7L7  N4   N  NS    0  -0.246  -0.2079   2.7818   0.0300
 7L7  O5   O  O     0  -0.451  -3.4754  -0.4941   0.0455
 7L7  O6   O  O2    0  -0.457  -3.2546   1.7323  -0.0048
 7L7  C7   C  CH3   0  -0.426  -4.6734   1.9002  -0.0569
 7L7  C8   C  CR5   0   0.261  -0.6817  -0.7473   0.1240
 7L7  N9   N  NR5   0  -0.634   0.6699  -0.9341   0.1844
 7L7  C10  C  CR5   0   0.594   1.1347  -2.2473   0.1709
 7L7  C11  C  CH2   0  -0.711  -0.0070  -3.2135   0.1308
 7L7  S12  S  S2    0   0.226  -1.5395  -2.2590   0.0973
 7L7  C13  C  CR6   0   0.025   1.6181   0.1196   0.2623
 7L7  C14  C  CR16  0  -0.208   1.9893   0.6490   1.4876
 7L7  C15  C  CR16  0  -0.270   2.9156   1.6776   1.5346
 7L7  C16  C  CR16  0  -0.220   3.4754   2.1588   0.3579
 7L7  C17  C  CR16  0  -0.417   3.1252   1.6176  -0.8714
 7L7  C18  C  CR6   0   0.582   2.1991   0.5974  -0.8998
 7L7  F19  F  F     0  -0.293   1.8274   0.0598  -2.0641
 7L7  O20  O  O     0  -0.388   2.3017  -2.5222   0.1956
 7L7  H1   H  HCH3  0   0.245  -5.1522   1.4991   0.8359
 7L7  H2   H  HCH3  0   0.259  -4.8407   2.9715  -0.1064
 7L7  H3   H  HCH3  0   0.245  -5.0960   1.4247  -0.9412
 7L7  H4   H  HCH2  0   0.348   0.0661  -3.8417  -0.7573
 7L7  H5   H  HCH2  0   0.348   0.0210  -3.8563   1.0109
 7L7  H6   H  HCR6  0   0.290   1.5406   0.2611   2.3928
 7L7  H7   H  HCR6  0   0.275   3.2005   2.1018   2.4872
 7L7  H8   H  HCR6  0   0.280   4.1988   2.9617   0.3928
 7L7  H9   H  HCR6  0   0.293   3.5610   1.9825  -1.7918

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
 7L7  C15  C14  aromatic  1.385  0.020  1.385
 7L7  C15  C16  aromatic  1.389  0.020  1.389
 7L7  C14  C13  aromatic  1.385  0.020  1.385
 7L7  C16  C17  aromatic  1.388  0.020  1.388
 7L7  O20  C10  double    1.199  0.020  1.199
 7L7  C13  N9   single    1.420  0.020  1.420
 7L7  C13  C18  aromatic  1.384  0.020  1.384
 7L7  C10  N9   single    1.393  0.020  1.393
 7L7  C10  C11  single    1.496  0.020  1.496
 7L7  C17  C18  aromatic  1.378  0.020  1.378
 7L7  N9   C8   single    1.366  0.020  1.366
 7L7  C18  F19  single    1.335  0.020  1.335
 7L7  C11  S12  single    1.806  0.020  1.806
 7L7  N4   C3   triple    1.154  0.020  1.154
 7L7  C8   S12  single    1.738  0.020  1.738
 7L7  C8   C1   double    1.374  0.020  1.374
 7L7  C3   C1   single    1.417  0.020  1.417
 7L7  C1   C2   single    1.465  0.020  1.465
 7L7  C2   O5   double    1.211  0.020  1.211
 7L7  C2   O6   single    1.319  0.020  1.319
 7L7  O6   C7   single    1.430  0.020  1.430
 7L7  C7   H1   single    0.970  0.020  1.090
 7L7  C7   H2   single    0.970  0.020  1.090
 7L7  C7   H3   single    0.970  0.020  1.090
 7L7  C11  H4   single    0.970  0.020  1.090
 7L7  C11  H5   single    0.970  0.020  1.090
 7L7  C14  H6   single    0.930  0.020  1.080
 7L7  C15  H7   single    0.930  0.020  1.080
 7L7  C16  H8   single    0.930  0.020  1.080
 7L7  C17  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
 7L7  C8   C1   C3   124.35  3.000
 7L7  C3   C1   C2   116.56  3.000
 7L7  C8   C1   C2   119.08  3.000
 7L7  O6   C2   O5   124.35  3.000
 7L7  O6   C2   C1   112.21  3.000
 7L7  O5   C2   C1   123.44  3.000
 7L7  N4   C3   C1   180.00  3.000
 7L7  C7   O6   C2   117.67  3.000
 7L7  H3   C7   H2   109.51  3.000
 7L7  H3   C7   H1   109.51  3.000
 7L7  H2   C7   H1   109.46  3.000
 7L7  H3   C7   O6   111.30  3.000
 7L7  H2   C7   O6   105.69  3.000
 7L7  H1   C7   O6   111.28  3.000
 7L7  S12  C8   N9   111.72  3.000
 7L7  S12  C8   C1   122.62  3.000
 7L7  N9   C8   C1   125.66  3.000
 7L7  C13  N9   C10  118.51  3.000
 7L7  C10  N9   C8   117.30  3.000
 7L7  C13  N9   C8   124.19  3.000
 7L7  O20  C10  C11  126.52  3.000
 7L7  C11  C10  N9   110.76  3.000
 7L7  O20  C10  N9   122.72  3.000
 7L7  H5   C11  H4   108.43  3.000
 7L7  H5   C11  S12  110.40  3.000
 7L7  H4   C11  S12  110.27  3.000
 7L7  H5   C11  C10  109.85  3.000
 7L7  H4   C11  C10  110.04  3.000
 7L7  S12  C11  C10  107.86  3.000
 7L7  C11  S12  C8    92.33  3.000
 7L7  C18  C13  C14  119.87  3.000
 7L7  C18  C13  N9   119.37  3.000
 7L7  C14  C13  N9   120.74  3.000
 7L7  H6   C14  C15  121.01  3.000
 7L7  H6   C14  C13  119.45  3.000
 7L7  C15  C14  C13  119.54  3.000
 7L7  H7   C15  C16  120.29  3.000
 7L7  H7   C15  C14  119.84  3.000
 7L7  C16  C15  C14  119.87  3.000
 7L7  H8   C16  C17  119.13  3.000
 7L7  H8   C16  C15  119.97  3.000
 7L7  C17  C16  C15  120.90  3.000
 7L7  H9   C17  C18  120.19  3.000
 7L7  H9   C17  C16  121.36  3.000
 7L7  C18  C17  C16  118.45  3.000
 7L7  F19  C18  C17  120.21  3.000
 7L7  F19  C18  C13  118.44  3.000
 7L7  C17  C18  C13  121.35  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
 7L7  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 7L7  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 7L7  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 7L7  CONST_04  C17  C18  C13  C14     0.00   0.0  0
 7L7  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 7L7  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 7L7  CONST_07  C15  C14  C13  N9    180.00   0.0  0
 7L7  CONST_08  C17  C18  C13  N9    180.00   0.0  0
 7L7  CONST_09  C11  C10  N9   C8      0.00   0.0  0
 7L7  CONST_10  C13  N9   C10  C11   180.00   0.0  0
 7L7  CONST_11  F19  C18  C13  N9      0.00   0.0  0
 7L7  CONST_12  F19  C18  C13  C14   180.00   0.0  0
 7L7  CONST_13  F19  C18  C17  C16   180.00   0.0  0
 7L7  CONST_14  O20  C10  N9   C8    180.00   0.0  0
 7L7  CONST_15  O20  C10  N9   C13     0.00   0.0  0
 7L7  CONST_16  H6   C14  C13  N9      0.00   0.0  0
 7L7  CONST_17  H7   C15  C14  C13   180.00   0.0  0
 7L7  CONST_18  H9   C17  C18  C13   180.00   0.0  0
 7L7  CONST_19  H8   C16  C15  C14   180.00   0.0  0
 7L7  Var_01    C14  C13  N9   C8     87.17  30.0  2
 7L7  Var_02    C10  C11  S12  C8      0.34  30.0  1
 7L7  Var_03    S12  C11  C10  N9      0.64  30.0  1
 7L7  Var_04    S12  C8   N9   C10     2.00  30.0  1
 7L7  Var_05    N9   C8   C1   C2   -179.17  30.0  2
 7L7  Var_06    C8   C1   C3   N4    173.38  30.0  3
 7L7  Var_07    H1   C7   O6   C2     62.25  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
 7L7  plan-1  N9   0.020
 7L7  plan-1  C13  0.020
 7L7  plan-1  C14  0.020
 7L7  plan-1  C15  0.020
 7L7  plan-1  C16  0.020
 7L7  plan-1  C17  0.020
 7L7  plan-1  C18  0.020
 7L7  plan-1  F19  0.020
 7L7  plan-1  H6   0.020
 7L7  plan-1  H7   0.020
 7L7  plan-1  H8   0.020
 7L7  plan-1  H9   0.020
 7L7  plan-2  C8   0.020
 7L7  plan-2  N9   0.020
 7L7  plan-2  C10  0.020
 7L7  plan-2  C11  0.020
 7L7  plan-2  C13  0.020
 7L7  plan-2  O20  0.020
 7L7  plan-3  C1   0.020
 7L7  plan-3  C2   0.020
 7L7  plan-3  O5   0.020
 7L7  plan-3  O6   0.020

