# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 22:46:13 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: methyl (2~{Z})-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C(/CN)=C/1SCC(=O)N/1c2ccc(Br)cc2
#
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
 7GF  7GF  'methyl (2~{Z})-3-azanyl-2-[3-(4-bromophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]propanoate'  ligand  33  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 OK
;

data_comp_7GF
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
 7GF  C2   C   CH2   0  -0.376  -0.8442  -1.7018  -0.4588
 7GF  N3   N   NH2   0  -0.776  -0.3130  -2.2579   0.7786
 7GF  C4   C   C     0   0.587  -3.3523  -1.5883  -0.0875
 7GF  C1   C   C     0  -0.128  -2.0837  -0.8719  -0.2192
 7GF  O5   O   O     0  -0.471  -4.4376  -1.0633   0.0739
 7GF  O6   O   O2    0  -0.464  -3.2101  -2.9082  -0.1485
 7GF  C7   C   CH3   0  -0.421  -4.3835  -3.7062  -0.0134
 7GF  C8   C   CR5   0   0.198  -2.1388   0.4808  -0.0789
 7GF  N9   N   NR5   0  -0.646  -1.0709   1.3688  -0.0694
 7GF  C10  C   CR5   0   0.580  -1.3548   2.7191   0.0266
 7GF  C11  C   CH2   0  -0.702  -2.8282   2.9678   0.0824
 7GF  S12  S   S2    0   0.151  -3.6546   1.3660   0.1036
 7GF  C13  C   CR6   0   0.216   0.3081   1.0077  -0.0166
 7GF  C14  C   CR16  0  -0.234   1.1068   1.1994  -1.1345
 7GF  C15  C   CR16  0  -0.238   2.4556   0.8904  -1.0804
 7GF  C16  C   CR6   0  -0.103   2.9869   0.3991   0.1052
 7GF  C17  C   CR16  0  -0.239   2.1976   0.2207   1.2303
 7GF  C18  C   CR16  0  -0.180   0.8478   0.5337   1.1663
 7GF  BR   BR  BR    0  -0.035   4.8222  -0.0304   0.1843
 7GF  O20  O   O     0  -0.418  -0.5031   3.5709   0.0661
 7GF  H1   H   HCH3  0   0.252  -4.0477  -4.7374  -0.0712
 7GF  H2   H   HCH3  0   0.238  -4.8733  -3.5398   0.9458
 7GF  H3   H   HCH3  0   0.238  -5.0938  -3.5136  -0.8173
 7GF  H4   H   HCH2  0   0.328  -3.0691   3.5419   0.9774
 7GF  H5   H   HCH2  0   0.330  -3.1366   3.5497  -0.7875
 7GF  H6   H   HCR6  0   0.283   0.6777   1.5714  -2.0554
 7GF  H7   H   HCR6  0   0.287   3.0743   1.0330  -1.9556
 7GF  H8   H   HCR6  0   0.286   2.6137  -0.1592   2.1531
 7GF  H9   H   HCR6  0   0.277   0.2200   0.3941   2.0344
 7GF  H10  H   HCH2  0   0.256  -0.0681  -1.1032  -0.9229
 7GF  H11  H   HCH2  0   0.233  -1.0883  -2.4623  -1.2089
 7GF  H12  H   HNH2  0   0.342  -0.9075  -3.0160   1.0902
 7GF  H13  H   HNH2  0   0.349   0.5878  -2.6779   0.5870

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
 7GF  C7   O6   single    1.425  0.020  1.425
 7GF  O5   C4   double    1.216  0.020  1.216
 7GF  O6   C4   single    1.329  0.020  1.329
 7GF  C4   C1   single    1.463  0.020  1.463
 7GF  C1   C2   single    1.511  0.020  1.511
 7GF  C1   C8   double    1.361  0.020  1.361
 7GF  S12  C8   single    1.765  0.020  1.765
 7GF  S12  C11  single    1.803  0.020  1.803
 7GF  C2   N3   single    1.457  0.020  1.457
 7GF  C8   N9   single    1.389  0.020  1.389
 7GF  C11  C10  single    1.495  0.020  1.495
 7GF  C14  C15  aromatic  1.385  0.020  1.385
 7GF  C14  C13  aromatic  1.387  0.020  1.387
 7GF  N9   C10  single    1.383  0.020  1.383
 7GF  N9   C13  single    1.426  0.020  1.426
 7GF  C10  O20  double    1.205  0.020  1.205
 7GF  C15  C16  aromatic  1.389  0.020  1.389
 7GF  C13  C18  aromatic  1.384  0.020  1.384
 7GF  C16  C17  aromatic  1.386  0.020  1.386
 7GF  C16  BR   single    1.887  0.020  1.887
 7GF  C18  C17  aromatic  1.387  0.020  1.387
 7GF  C7   H1   single    0.970  0.020  1.090
 7GF  C7   H2   single    0.970  0.020  1.090
 7GF  C7   H3   single    0.970  0.020  1.090
 7GF  C11  H4   single    0.970  0.020  1.090
 7GF  C11  H5   single    0.970  0.020  1.090
 7GF  C14  H6   single    0.930  0.020  1.080
 7GF  C15  H7   single    0.930  0.020  1.080
 7GF  C17  H8   single    0.930  0.020  1.080
 7GF  C18  H9   single    0.930  0.020  1.080
 7GF  C2   H10  single    0.970  0.020  1.090
 7GF  C2   H11  single    0.970  0.020  1.090
 7GF  N3   H12  single    0.890  0.020  1.040
 7GF  N3   H13  single    0.890  0.020  1.040

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
 7GF  H11  C2   H10  104.45  3.000
 7GF  H11  C2   C1   107.88  3.000
 7GF  H10  C2   C1   110.60  3.000
 7GF  H11  C2   N3   113.44  3.000
 7GF  H10  C2   N3   108.25  3.000
 7GF  C1   C2   N3   111.97  3.000
 7GF  H13  N3   H12  105.67  3.000
 7GF  H13  N3   C2   108.79  3.000
 7GF  H12  N3   C2   109.46  3.000
 7GF  O6   C4   O5   122.03  3.000
 7GF  O6   C4   C1   112.92  3.000
 7GF  O5   C4   C1   125.05  3.000
 7GF  C8   C1   C4   116.25  3.000
 7GF  C8   C1   C2   126.55  3.000
 7GF  C4   C1   C2   117.18  3.000
 7GF  C7   O6   C4   117.62  3.000
 7GF  H3   C7   H2   109.23  3.000
 7GF  H3   C7   H1   109.27  3.000
 7GF  H2   C7   H1   109.32  3.000
 7GF  H3   C7   O6   111.57  3.000
 7GF  H2   C7   O6   111.59  3.000
 7GF  H1   C7   O6   105.78  3.000
 7GF  S12  C8   N9   109.82  3.000
 7GF  N9   C8   C1   127.23  3.000
 7GF  S12  C8   C1   122.95  3.000
 7GF  C13  N9   C10  116.29  3.000
 7GF  C13  N9   C8   125.57  3.000
 7GF  C10  N9   C8   117.83  3.000
 7GF  O20  C10  C11  125.28  3.000
 7GF  O20  C10  N9   123.17  3.000
 7GF  C11  C10  N9   111.54  3.000
 7GF  H5   C11  H4   108.13  3.000
 7GF  H5   C11  S12  110.72  3.000
 7GF  H4   C11  S12  110.92  3.000
 7GF  H5   C11  C10  109.72  3.000
 7GF  H4   C11  C10  109.63  3.000
 7GF  S12  C11  C10  107.72  3.000
 7GF  C11  S12  C8    92.91  3.000
 7GF  C18  C13  C14  120.77  3.000
 7GF  C18  C13  N9   119.69  3.000
 7GF  C14  C13  N9   119.46  3.000
 7GF  H6   C14  C15  119.75  3.000
 7GF  H6   C14  C13  120.34  3.000
 7GF  C15  C14  C13  119.90  3.000
 7GF  H7   C15  C16  121.24  3.000
 7GF  H7   C15  C14  119.76  3.000
 7GF  C16  C15  C14  119.00  3.000
 7GF  BR   C16  C17  119.39  3.000
 7GF  BR   C16  C15  119.24  3.000
 7GF  C17  C16  C15  121.37  3.000
 7GF  H8   C17  C18  119.55  3.000
 7GF  H8   C17  C16  121.26  3.000
 7GF  C18  C17  C16  119.19  3.000
 7GF  H9   C18  C17  119.95  3.000
 7GF  H9   C18  C13  120.30  3.000
 7GF  C17  C18  C13  119.75  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
 7GF  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 7GF  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 7GF  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 7GF  CONST_04  C17  C18  C13  C14     0.00   0.0  0
 7GF  CONST_05  C18  C13  C14  C15     0.00   0.0  0
 7GF  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 7GF  CONST_07  C15  C14  C13  N9    180.00   0.0  0
 7GF  CONST_08  C17  C18  C13  N9    180.00   0.0  0
 7GF  CONST_09  C11  C10  N9   C8      0.00   0.0  0
 7GF  CONST_10  C13  N9   C10  C11   180.00   0.0  0
 7GF  CONST_11  BR   C16  C15  C14   180.00   0.0  0
 7GF  CONST_12  BR   C16  C17  C18   180.00   0.0  0
 7GF  CONST_13  O20  C10  N9   C8    180.00   0.0  0
 7GF  CONST_14  O20  C10  N9   C13     0.00   0.0  0
 7GF  CONST_15  H6   C14  C13  N9      0.00   0.0  0
 7GF  CONST_16  H9   C18  C13  N9      0.00   0.0  0
 7GF  CONST_17  H7   C15  C14  C13   180.00   0.0  0
 7GF  CONST_18  H8   C17  C18  C13   180.00   0.0  0
 7GF  Var_01    C10  C11  S12  C8     -3.95  30.0  1
 7GF  Var_02    C14  C13  N9   C8    109.76  30.0  2
 7GF  Var_03    S12  C11  C10  N9      3.46  30.0  1
 7GF  Var_04    S12  C8   N9   C10    -2.16  30.0  1
 7GF  Var_05    C8   C1   C2   N3     96.46  30.0  1
 7GF  Var_06    H1   C7   O6   C4   -178.88  30.0  3
 7GF  Var_07    H12  N3   C2   C1     73.81  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
 7GF  plan-1  N9   0.020
 7GF  plan-1  C13  0.020
 7GF  plan-1  C14  0.020
 7GF  plan-1  C15  0.020
 7GF  plan-1  C16  0.020
 7GF  plan-1  C17  0.020
 7GF  plan-1  C18  0.020
 7GF  plan-1  BR   0.020
 7GF  plan-1  H6   0.020
 7GF  plan-1  H7   0.020
 7GF  plan-1  H8   0.020
 7GF  plan-1  H9   0.020
 7GF  plan-2  C8   0.020
 7GF  plan-2  N9   0.020
 7GF  plan-2  C10  0.020
 7GF  plan-2  C11  0.020
 7GF  plan-2  C13  0.020
 7GF  plan-2  O20  0.020
 7GF  plan-3  C4   0.020
 7GF  plan-3  C1   0.020
 7GF  plan-3  O5   0.020
 7GF  plan-3  O6   0.020

