# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 21:06:06 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: N-[(4-cyanophenyl)carbamothioyl]-2-(2,6-dichlorophenyl)ethanimidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(Cl)c1CC(=N)NC(=S)Nc2ccc(cc2)C#N
#
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
 IET  IET  N-[(4-cyanophenyl)carbamothioyl]-2-(2,6-dichlorophenyl)ethanimidamide  ligand  35  23  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IET
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
 IET  C1   C   CR6   0   0.353   0.0701  -0.3802   3.3752
 IET  C7   C   CH2   0  -0.617   0.3820  -0.3576   1.9102
 IET  C2   C   CR6   0  -0.153   1.0398  -0.5819   4.3546
 IET  CL2  CL  CL    0  -0.121   2.7048  -0.7483   3.8995
 IET  C3   C   CR16  0  -0.187   0.7339  -0.6469   5.7058
 IET  C4   C   CR16  0  -0.294  -0.5812  -0.4944   6.1105
 IET  C5   C   CR16  0  -0.187  -1.5774  -0.2694   5.1739
 IET  C6   C   CR6   0  -0.129  -1.2367  -0.2123   3.8331
 IET  CL6  CL  CL    0  -0.117  -2.4965   0.1050   2.6840
 IET  C8   C   C     0   0.462   0.4665   1.0547   1.3906
 IET  N1   N   NH1   0  -0.694   0.2184   1.2928   0.0330
 IET  C9   C   C     0   0.384   0.3774   0.4980  -1.0602
 IET  N5   N   NH1   0  -0.731  -0.2119   1.0409  -2.1536
 IET  S2   S   S1    0  -0.303   1.1989  -0.9440  -1.0725
 IET  N3   N   N     0  -0.589   0.6791   2.0067   2.1949
 IET  C11  C   CR6   0   0.383  -0.1424   0.6066  -3.4806
 IET  C12  C   CR16  0  -0.309  -1.3089   0.6733  -4.2407
 IET  C13  C   CR16  0  -0.233  -1.2959   0.3203  -5.5759
 IET  C14  C   CR6   0  -0.005  -0.1079  -0.1112  -6.1630
 IET  C15  C   CR16  0  -0.242   1.0637  -0.1688  -5.4069
 IET  C16  C   CR16  0  -0.253   1.0499   0.1942  -4.0748
 IET  C17  C   CSP   0   0.056  -0.0867  -0.4786  -7.5398
 IET  N6   N   NS    0  -0.253  -0.0680  -0.7735  -8.6538
 IET  H71  H   HCH2  0   0.306   1.3218  -0.8667   1.7041
 IET  H72  H   HCH2  0   0.288  -0.3742  -0.9150   1.3576
 IET  H3   H   HCR6  0   0.284   1.5163  -0.8095   6.4338
 IET  H4   H   HCR6  0   0.278  -0.8298  -0.5453   7.1618
 IET  H5   H   HCR6  0   0.285  -2.6052  -0.1376   5.4825
 IET  HN1  H   HNH1  0   0.419  -0.0408   2.2518  -0.1591
 IET  HN5  H   HNH1  0   0.425  -0.8939   1.7694  -1.9877
 IET  HN3  H   H     0   0.342   0.7233   2.9092   1.7278
 IET  H12  H   HCR6  0   0.290  -2.2340   0.9993  -3.7832
 IET  H13  H   HCR6  0   0.287  -2.2061   0.3725  -6.1573
 IET  H15  H   HCR6  0   0.286   1.9912  -0.4824  -5.8658
 IET  H16  H   HCR6  0   0.287   1.9681   0.1715  -3.5083

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
 IET  C1   C7   single    1.498  0.020  1.498
 IET  C1   C2   aromatic  1.393  0.020  1.393
 IET  C1   C6   aromatic  1.395  0.020  1.395
 IET  C7   C8   single    1.507  0.020  1.507
 IET  C7   H71  single    0.970  0.020  1.090
 IET  C7   H72  single    0.970  0.020  1.090
 IET  C2   CL2  single    1.734  0.020  1.734
 IET  C2   C3   aromatic  1.387  0.020  1.387
 IET  C3   C4   aromatic  1.384  0.020  1.384
 IET  C3   H3   single    0.930  0.020  1.080
 IET  C4   C5   aromatic  1.386  0.020  1.386
 IET  C4   H4   single    0.930  0.020  1.080
 IET  C5   C6   aromatic  1.384  0.020  1.384
 IET  C5   H5   single    0.930  0.020  1.080
 IET  C6   CL6  single    1.734  0.020  1.734
 IET  C8   N1   single    1.401  0.020  1.401
 IET  C8   N3   double    1.264  0.020  1.264
 IET  N1   C9   single    1.361  0.020  1.361
 IET  N1   HN1  single    0.860  0.020  1.020
 IET  C9   N5   single    1.356  0.020  1.356
 IET  C9   S2   double    1.660  0.020  1.660
 IET  N5   C11  single    1.398  0.020  1.398
 IET  N5   HN5  single    0.860  0.020  1.020
 IET  N3   HN3  single    0.890  0.020  1.040
 IET  C11  C12  aromatic  1.394  0.020  1.394
 IET  C11  C16  aromatic  1.395  0.020  1.395
 IET  C12  C13  aromatic  1.381  0.020  1.381
 IET  C12  H12  single    0.930  0.020  1.080
 IET  C13  C14  aromatic  1.394  0.020  1.394
 IET  C13  H13  single    0.930  0.020  1.080
 IET  C14  C15  aromatic  1.396  0.020  1.396
 IET  C14  C17  single    1.425  0.020  1.425
 IET  C15  C16  aromatic  1.381  0.020  1.381
 IET  C15  H15  single    0.930  0.020  1.080
 IET  C16  H16  single    0.930  0.020  1.080
 IET  C17  N6   triple    1.153  0.020  1.153

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
 IET  C6   C1   C2   116.03  3.000
 IET  C6   C1   C7   120.95  3.000
 IET  C2   C1   C7   123.01  3.000
 IET  H72  C7   H71  105.29  3.000
 IET  H72  C7   C8   110.08  3.000
 IET  H71  C7   C8   108.94  3.000
 IET  H72  C7   C1   110.10  3.000
 IET  H71  C7   C1   110.97  3.000
 IET  C8   C7   C1   111.28  3.000
 IET  C3   C2   CL2  117.58  3.000
 IET  C3   C2   C1   122.56  3.000
 IET  CL2  C2   C1   119.86  3.000
 IET  H3   C3   C4   120.48  3.000
 IET  H3   C3   C2   120.23  3.000
 IET  C4   C3   C2   119.29  3.000
 IET  H4   C4   C5   119.97  3.000
 IET  H4   C4   C3   119.82  3.000
 IET  C5   C4   C3   120.21  3.000
 IET  H5   C5   C6   120.35  3.000
 IET  H5   C5   C4   120.68  3.000
 IET  C6   C5   C4   118.97  3.000
 IET  CL6  C6   C5   118.06  3.000
 IET  CL6  C6   C1   119.01  3.000
 IET  C5   C6   C1   122.92  3.000
 IET  N3   C8   N1   121.23  3.000
 IET  N3   C8   C7   119.72  3.000
 IET  N1   C8   C7   118.92  3.000
 IET  HN1  N1   C9   115.53  3.000
 IET  HN1  N1   C8   112.99  3.000
 IET  C9   N1   C8   131.20  3.000
 IET  S2   C9   N5   123.86  3.000
 IET  S2   C9   N1   124.84  3.000
 IET  N5   C9   N1   111.30  3.000
 IET  HN5  N5   C11  114.39  3.000
 IET  HN5  N5   C9   116.69  3.000
 IET  C11  N5   C9   128.29  3.000
 IET  HN3  N3   C8   112.54  3.000
 IET  C16  C11  C12  119.83  3.000
 IET  C16  C11  N5   122.60  3.000
 IET  C12  C11  N5   117.46  3.000
 IET  H12  C12  C13  119.58  3.000
 IET  H12  C12  C11  119.95  3.000
 IET  C13  C12  C11  120.47  3.000
 IET  H13  C13  C14  120.40  3.000
 IET  H13  C13  C12  119.97  3.000
 IET  C14  C13  C12  119.63  3.000
 IET  C17  C14  C15  120.02  3.000
 IET  C17  C14  C13  119.96  3.000
 IET  C15  C14  C13  120.01  3.000
 IET  H15  C15  C16  119.62  3.000
 IET  H15  C15  C14  120.14  3.000
 IET  C16  C15  C14  120.23  3.000
 IET  H16  C16  C15  119.50  3.000
 IET  H16  C16  C11  120.67  3.000
 IET  C15  C16  C11  119.82  3.000
 IET  N6   C17  C14  180.00  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
 IET  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 IET  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 IET  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 IET  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 IET  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 IET  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 IET  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 IET  CONST_08  C14  C15  C16  C11     0.00   0.0  0
 IET  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 IET  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 IET  CONST_11  C16  C11  C12  C13     0.00   0.0  0
 IET  CONST_12  C16  C15  C14  C13     0.00   0.0  0
 IET  CONST_13  C3   C2   C1   C7    180.00   0.0  0
 IET  CONST_14  C5   C6   C1   C7    180.00   0.0  0
 IET  CONST_15  CL6  C6   C1   C2    180.00   0.0  0
 IET  CONST_16  C6   C1   C2   CL2   180.00   0.0  0
 IET  CONST_17  C4   C3   C2   CL2   180.00   0.0  0
 IET  CONST_18  CL6  C6   C5   C4    180.00   0.0  0
 IET  CONST_19  C13  C12  C11  N5    180.00   0.0  0
 IET  CONST_20  C15  C16  C11  N5    180.00   0.0  0
 IET  CONST_21  C17  C14  C13  C12   180.00   0.0  0
 IET  CONST_22  C17  C14  C15  C16   180.00   0.0  0
 IET  CONST_23  H3   C3   C2   C1    180.00   0.0  0
 IET  CONST_24  H5   C5   C6   C1    180.00   0.0  0
 IET  CONST_25  H4   C4   C3   C2    180.00   0.0  0
 IET  CONST_26  H13  C13  C12  C11   180.00   0.0  0
 IET  CONST_27  H15  C15  C16  C11   180.00   0.0  0
 IET  CONST_28  H16  C16  C11  C12   180.00   0.0  0
 IET  CONST_29  H12  C12  C13  C14   180.00   0.0  0
 IET  CONST_33  C11  N5   C9   N1    180.00   0.0  0
 IET  CONST_34  C11  N5   C9   S2      0.00   0.0  0
 IET  CONST_36  N5   C9   N1   C8    180.00   0.0  0
 IET  CONST_37  S2   C9   N1   C8      0.00   0.0  0
 IET  CONST_40  HN3  N3   C8   C7    180.00   0.0  0
 IET  Var_01    C8   C7   C1   C2   -100.42  30.0  2
 IET  Var_02    N1   C8   C7   C1   -154.83  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
 IET  plan-1  C1   0.020
 IET  plan-1  C7   0.020
 IET  plan-1  C2   0.020
 IET  plan-1  CL2  0.020
 IET  plan-1  C3   0.020
 IET  plan-1  C4   0.020
 IET  plan-1  C5   0.020
 IET  plan-1  C6   0.020
 IET  plan-1  CL6  0.020
 IET  plan-1  H3   0.020
 IET  plan-1  H4   0.020
 IET  plan-1  H5   0.020
 IET  plan-2  N5   0.020
 IET  plan-2  C11  0.020
 IET  plan-2  C12  0.020
 IET  plan-2  C13  0.020
 IET  plan-2  C14  0.020
 IET  plan-2  C15  0.020
 IET  plan-2  C16  0.020
 IET  plan-2  C17  0.020
 IET  plan-2  N6   0.020
 IET  plan-2  H12  0.020
 IET  plan-2  H13  0.020
 IET  plan-2  H15  0.020
 IET  plan-2  H16  0.020
 IET  plan-3  C7   0.020
 IET  plan-3  C8   0.020
 IET  plan-3  N1   0.020
 IET  plan-3  C9   0.020
 IET  plan-3  N5   0.020
 IET  plan-3  S2   0.020
 IET  plan-3  N3   0.020
 IET  plan-3  C11  0.020
 IET  plan-3  HN1  0.020
 IET  plan-3  HN5  0.020
 IET  plan-3  HN3  0.020

