# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:52:00 2022
#   Inital geometry file: a 103 line input string
#   Ligand name: (2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccccc1C(=O)/C(C#N)=C2/NC(=CS2)c3ccccc3
#
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
 K7G  K7G  (2Z)-3-(2-chlorophenyl)-3-oxo-2-(4-phenyl-1,3-thiazol-2(3H)-ylidene)propanenitrile  ligand  34  23  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K7G
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
 K7G  C01  C   CR6   0   0.027  -3.2774  -0.2771   0.3394
 K7G  C02  C   CR6   0  -0.081  -3.8635   0.5992  -0.5659
 K7G  C03  C   CR16  0  -0.196  -5.1400   1.0997  -0.3620
 K7G  C04  C   CR16  0  -0.264  -5.8452   0.7176   0.7692
 K7G  C05  C   CR16  0  -0.234  -5.2817  -0.1650   1.6807
 K7G  C06  C   CR16  0  -0.295  -4.0081  -0.6642   1.4591
 K7G  C08  C   C     0   0.368  -1.9171  -0.8643   0.1302
 K7G  C09  C   C     0  -0.233  -0.7812  -0.0105   0.2753
 K7G  C10  C   CSP   0  -0.002  -0.9089   1.3511   0.6063
 K7G  C12  C   CR5   0   0.253   0.5021  -0.5411   0.0841
 K7G  C14  C   CR15  0  -0.619   2.5410  -1.8516  -0.3163
 K7G  C15  C   CR5   0   0.521   2.8088  -0.5613  -0.0406
 K7G  C17  C   CR6   0   0.053   4.1094   0.1058   0.0199
 K7G  C18  C   CR16  0  -0.301   5.2405  -0.6181   0.3990
 K7G  C19  C   CR16  0  -0.237   6.4824  -0.0058   0.4347
 K7G  C20  C   CR16  0  -0.254   6.6096   1.3373   0.1023
 K7G  C21  C   CR16  0  -0.237   5.4873   2.0639  -0.2705
 K7G  C22  C   CR16  0  -0.304   4.2428   1.4533  -0.3151
 K7G  N11  N   NS    0  -0.262  -0.9760   2.4720   0.8843
 K7G  N16  N   NR15  0  -0.692   1.6425   0.1477   0.1794
 K7G  O23  O   O     0  -0.428  -1.7959  -2.0599  -0.1171
 K7G  S13  S   S2    0   0.334   0.8412  -2.1827  -0.2959
 K7G  CL7  CL  CL    0  -0.115  -3.0045   1.0612  -1.9988
 K7G  H1   H   HCR6  0   0.285  -5.5806   1.7763  -1.0813
 K7G  H2   H   HCR6  0   0.274  -6.8402   1.1092   0.9325
 K7G  H3   H   HCR6  0   0.270  -5.8338  -0.4677   2.5601
 K7G  H4   H   HCR6  0   0.272  -3.5656  -1.3532   2.1673
 K7G  H6   H   HCR5  0   0.325   3.2485  -2.6286  -0.5568
 K7G  H7   H   HCR6  0   0.264   5.1470  -1.6594   0.6800
 K7G  H8   H   HCR6  0   0.267   7.3523  -0.5766   0.7311
 K7G  H9   H   HCR6  0   0.266   7.5798   1.8151   0.1343
 K7G  H10  H   HCR6  0   0.268   5.5795   3.1089  -0.5349
 K7G  H11  H   HCR6  0   0.261   3.3864   2.0336  -0.6366
 K7G  H5   H   HNR5  0   0.446   1.6468   1.1240   0.4465

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
 K7G  C22  C21  aromatic  1.387  0.020  1.387
 K7G  C22  C17  aromatic  1.395  0.020  1.395
 K7G  C21  C20  aromatic  1.388  0.020  1.388
 K7G  C06  C05  aromatic  1.386  0.020  1.386
 K7G  C06  C01  aromatic  1.392  0.020  1.392
 K7G  C05  C04  aromatic  1.388  0.020  1.388
 K7G  C14  S13  single    1.732  0.020  1.732
 K7G  C14  C15  double    1.346  0.020  1.346
 K7G  S13  C12  single    1.719  0.020  1.719
 K7G  C15  C17  single    1.463  0.020  1.463
 K7G  C15  N16  single    1.383  0.020  1.383
 K7G  C17  C18  aromatic  1.395  0.020  1.395
 K7G  C12  N16  single    1.336  0.020  1.336
 K7G  C12  C09  double    1.402  0.020  1.402
 K7G  O23  C08  double    1.227  0.020  1.227
 K7G  C08  C01  single    1.496  0.020  1.496
 K7G  C08  C09  single    1.428  0.020  1.428
 K7G  C01  C02  aromatic  1.390  0.020  1.390
 K7G  C20  C19  aromatic  1.389  0.020  1.389
 K7G  C09  C10  single    1.407  0.020  1.407
 K7G  C04  C03  aromatic  1.387  0.020  1.387
 K7G  C10  N11  triple    1.157  0.020  1.157
 K7G  C18  C19  aromatic  1.385  0.020  1.385
 K7G  C02  C03  aromatic  1.386  0.020  1.386
 K7G  C02  CL7  single    1.733  0.020  1.733
 K7G  C03  H1   single    0.930  0.020  1.080
 K7G  C04  H2   single    0.930  0.020  1.080
 K7G  C05  H3   single    0.930  0.020  1.080
 K7G  C06  H4   single    0.930  0.020  1.080
 K7G  C14  H6   single    0.930  0.020  1.080
 K7G  C18  H7   single    0.930  0.020  1.080
 K7G  C19  H8   single    0.930  0.020  1.080
 K7G  C20  H9   single    0.930  0.020  1.080
 K7G  C21  H10  single    0.930  0.020  1.080
 K7G  C22  H11  single    0.930  0.020  1.080
 K7G  N16  H5   single    0.860  0.020  1.020

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
 K7G  C08  C01  C06  118.72  3.000
 K7G  C08  C01  C02  122.67  3.000
 K7G  C06  C01  C02  118.56  3.000
 K7G  CL7  C02  C03  118.80  3.000
 K7G  CL7  C02  C01  119.84  3.000
 K7G  C03  C02  C01  121.35  3.000
 K7G  H1   C03  C04  120.52  3.000
 K7G  H1   C03  C02  120.22  3.000
 K7G  C04  C03  C02  119.26  3.000
 K7G  H2   C04  C05  120.29  3.000
 K7G  H2   C04  C03  119.42  3.000
 K7G  C05  C04  C03  120.29  3.000
 K7G  H3   C05  C06  119.88  3.000
 K7G  H3   C05  C04  120.31  3.000
 K7G  C06  C05  C04  119.81  3.000
 K7G  H4   C06  C05  120.02  3.000
 K7G  H4   C06  C01  119.25  3.000
 K7G  C05  C06  C01  120.72  3.000
 K7G  O23  C08  C09  121.62  3.000
 K7G  C09  C08  C01  118.31  3.000
 K7G  O23  C08  C01  120.03  3.000
 K7G  C12  C09  C10  118.78  3.000
 K7G  C10  C09  C08  122.01  3.000
 K7G  C12  C09  C08  119.21  3.000
 K7G  N11  C10  C09  180.00  3.000
 K7G  S13  C12  N16  109.87  3.000
 K7G  N16  C12  C09  125.22  3.000
 K7G  S13  C12  C09  124.91  3.000
 K7G  H6   C14  S13  120.59  3.000
 K7G  H6   C14  C15  127.29  3.000
 K7G  S13  C14  C15  112.09  3.000
 K7G  N16  C15  C17  120.64  3.000
 K7G  N16  C15  C14  110.87  3.000
 K7G  C17  C15  C14  128.49  3.000
 K7G  C22  C17  C18  119.27  3.000
 K7G  C18  C17  C15  119.69  3.000
 K7G  C22  C17  C15  121.04  3.000
 K7G  H7   C18  C19  119.73  3.000
 K7G  H7   C18  C17  119.97  3.000
 K7G  C19  C18  C17  120.30  3.000
 K7G  H8   C19  C20  120.13  3.000
 K7G  H8   C19  C18  119.65  3.000
 K7G  C20  C19  C18  120.21  3.000
 K7G  H9   C20  C21  120.12  3.000
 K7G  H9   C20  C19  120.12  3.000
 K7G  C21  C20  C19  119.76  3.000
 K7G  H10  C21  C22  119.59  3.000
 K7G  H10  C21  C20  120.16  3.000
 K7G  C22  C21  C20  120.24  3.000
 K7G  H11  C22  C21  118.89  3.000
 K7G  H11  C22  C17  120.87  3.000
 K7G  C21  C22  C17  120.22  3.000
 K7G  H5   N16  C15  122.21  3.000
 K7G  H5   N16  C12  121.33  3.000
 K7G  C15  N16  C12  116.39  3.000
 K7G  C14  S13  C12   90.78  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
 K7G  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 K7G  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 K7G  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 K7G  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 K7G  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 K7G  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 K7G  CONST_07  C20  C21  C22  C17     0.00   0.0  0
 K7G  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 K7G  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 K7G  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 K7G  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 K7G  CONST_12  C22  C17  C18  C19     0.00   0.0  0
 K7G  CONST_13  C21  C22  C17  C15   180.00   0.0  0
 K7G  CONST_14  C19  C18  C17  C15   180.00   0.0  0
 K7G  CONST_15  C08  C01  C02  C03   180.00   0.0  0
 K7G  CONST_16  CL7  C02  C03  C04   180.00   0.0  0
 K7G  CONST_17  C08  C01  C06  C05   180.00   0.0  0
 K7G  CONST_18  CL7  C02  C01  C06   180.00   0.0  0
 K7G  CONST_19  H3   C05  C06  C01   180.00   0.0  0
 K7G  CONST_20  H1   C03  C02  C01   180.00   0.0  0
 K7G  CONST_21  H4   C06  C01  C02   180.00   0.0  0
 K7G  CONST_22  H2   C04  C03  C02   180.00   0.0  0
 K7G  CONST_23  H11  C22  C17  C15     0.00   0.0  0
 K7G  CONST_24  H7   C18  C17  C15     0.00   0.0  0
 K7G  CONST_25  H10  C21  C22  C17   180.00   0.0  0
 K7G  CONST_26  H8   C19  C18  C17   180.00   0.0  0
 K7G  CONST_27  H9   C20  C19  C18   180.00   0.0  0
 K7G  Var_01    C22  C17  C15  C14   148.98  30.0  2
 K7G  Var_02    S13  C12  C09  C08    -1.07   0.0  2
 K7G  Var_03    C12  C09  C08  C01   179.97  30.0  2
 K7G  Var_04    O23  C08  C01  C02  -110.46  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
 K7G  plan-1  C08  0.020
 K7G  plan-1  C09  0.020
 K7G  plan-1  C10  0.020
 K7G  plan-1  C12  0.020
 K7G  plan-1  C14  0.020
 K7G  plan-1  C15  0.020
 K7G  plan-1  C17  0.020
 K7G  plan-1  N16  0.020
 K7G  plan-1  S13  0.020
 K7G  plan-1  H6   0.020
 K7G  plan-1  H5   0.020
 K7G  plan-2  C01  0.020
 K7G  plan-2  C02  0.020
 K7G  plan-2  C03  0.020
 K7G  plan-2  C04  0.020
 K7G  plan-2  C05  0.020
 K7G  plan-2  C06  0.020
 K7G  plan-2  C08  0.020
 K7G  plan-2  CL7  0.020
 K7G  plan-2  H1   0.020
 K7G  plan-2  H2   0.020
 K7G  plan-2  H3   0.020
 K7G  plan-2  H4   0.020
 K7G  plan-3  C15  0.020
 K7G  plan-3  C17  0.020
 K7G  plan-3  C18  0.020
 K7G  plan-3  C19  0.020
 K7G  plan-3  C20  0.020
 K7G  plan-3  C21  0.020
 K7G  plan-3  C22  0.020
 K7G  plan-3  H7   0.020
 K7G  plan-3  H8   0.020
 K7G  plan-3  H9   0.020
 K7G  plan-3  H10  0.020
 K7G  plan-3  H11  0.020
 K7G  plan-4  C01  0.020
 K7G  plan-4  C08  0.020
 K7G  plan-4  C09  0.020
 K7G  plan-4  O23  0.020

