# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 05:24:17 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CSC(NC(=O)c1c(F)cccc1Cl)=Nc2ccc(Cl)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
 78W  78W  '2-oxidanylidenepropyl ~{N}-(2-chloranyl-6-fluoranyl-phenyl)carbonyl-~{N}'-(4-chlorophenyl)carbamimidothioate'  ligand  38  25  .  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_78W
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
 78W  C1   C   CR16  0  -0.286  -0.6108   2.9477   1.0815
 78W  C3   C   CR16  0  -0.301  -0.9641   2.0355  -1.1149
 78W  C4   C   CR16  0  -0.201  -2.2240   2.6126  -1.1555
 78W  C5   C   CR6   0  -0.051  -2.6712   3.3481  -0.0701
 78W  C6   C   CR16  0  -0.209  -1.8711   3.5211   1.0495
 78W  C9   C   C     0   0.338   1.3777   0.4224   0.0133
 78W  C13  C   CR6   0   0.567  -1.0679  -3.4056   1.1355
 78W  C14  C   CR16  0  -0.397  -2.2264  -4.1349   1.2973
 78W  S21  S   S2    0   0.102   3.0231  -0.1934  -0.0313
 78W  C2   C   CR6   0   0.186  -0.1454   2.1907   0.0061
 78W  N10  N   NH1   0  -0.678   0.3640  -0.5291   0.0609
 78W  C22  C   CH2   0  -0.668   3.8984   1.3834   0.0935
 78W  N8   N   N     0  -0.449   1.1491   1.6694   0.0442
 78W  CL1  CL  CL    0  -0.132  -4.2477   4.0687  -0.1147
 78W  C11  C   C     0   0.523   0.4683  -1.8780  -0.0898
 78W  O20  O   O     0  -0.398   1.5071  -2.4620  -0.2893
 78W  C12  C   CR6   0  -0.208  -0.8390  -2.5976   0.0329
 78W  C17  C   CR6   0  -0.032  -1.8294  -2.5438  -0.9418
 78W  CL2  CL  CL    0  -0.089  -1.5779  -1.5703  -2.3475
 78W  C16  C   CR16  0  -0.217  -3.0039  -3.2672  -0.8183
 78W  C15  C   CR16  0  -0.242  -3.1925  -4.0584   0.3053
 78W  H1   H   HCR6  0   0.270   0.0213   3.0849   1.9490
 78W  H2   H   HCR6  0   0.278  -0.6100   1.4765  -1.9718
 78W  H3   H   HCR6  0   0.284  -2.8474   2.4874  -2.0304
 78W  H4   H   HCR6  0   0.282  -2.2226   4.1004   1.8927
 78W  H5   H   HCR6  0   0.297  -2.3692  -4.7461   2.1780
 78W  H6   H   HNH1  0   0.441  -0.5615  -0.1616   0.2449
 78W  H7   H   HCH2  0   0.319   3.6583   2.0361  -0.7487
 78W  H8   H   HCH2  0   0.314   3.6092   1.9208   0.9987
 78W  H10  H   HCR6  0   0.295  -3.7591  -3.2151  -1.5894
 78W  H11  H   HCR6  0   0.290  -4.1082  -4.6241   0.4083
 78W  C7   C   C     0   0.404   5.3797   1.1046   0.1018
 78W  C8   C   CH3   0  -0.766   6.2524   2.3006   0.3365
 78W  O1   O   O     0  -0.390   5.8108  -0.0136  -0.0572
 78W  H9   H   HCH3  0   0.279   6.1992   2.5729   1.3933
 78W  H12  H   HCH3  0   0.270   7.2890   2.0895   0.0832
 78W  H13  H   HCH3  0   0.266   5.9024   3.1641  -0.2291
 78W  F1   F   F     0  -0.292  -0.1244  -3.4529   2.0802

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
 78W  CL1  C5   single    1.734  0.020  1.734
 78W  C6   C5   aromatic  1.387  0.020  1.387
 78W  C6   C1   aromatic  1.385  0.020  1.385
 78W  C5   C4   aromatic  1.385  0.020  1.385
 78W  C1   C2   aromatic  1.395  0.020  1.395
 78W  C4   C3   aromatic  1.386  0.020  1.386
 78W  C2   C3   aromatic  1.397  0.020  1.397
 78W  C2   N8   single    1.396  0.020  1.396
 78W  F1   C13  single    1.336  0.020  1.336
 78W  N8   C9   double    1.268  0.020  1.268
 78W  C14  C13  aromatic  1.378  0.020  1.378
 78W  C14  C15  aromatic  1.387  0.020  1.387
 78W  C13  C12  aromatic  1.386  0.020  1.386
 78W  N10  C9   single    1.391  0.020  1.391
 78W  N10  C11  single    1.361  0.020  1.361
 78W  C9   S21  single    1.757  0.020  1.757
 78W  C15  C16  aromatic  1.387  0.020  1.387
 78W  C12  C11  single    1.497  0.020  1.497
 78W  C12  C17  aromatic  1.391  0.020  1.391
 78W  C22  S21  single    1.808  0.020  1.808
 78W  C11  O20  double    1.208  0.020  1.208
 78W  C16  C17  aromatic  1.385  0.020  1.385
 78W  C17  CL2  single    1.728  0.020  1.728
 78W  C1   H1   single    0.930  0.020  1.080
 78W  C3   H2   single    0.930  0.020  1.080
 78W  C4   H3   single    0.930  0.020  1.080
 78W  C6   H4   single    0.930  0.020  1.080
 78W  C14  H5   single    0.930  0.020  1.080
 78W  N10  H6   single    0.860  0.020  1.020
 78W  C22  H7   single    0.970  0.020  1.090
 78W  C22  H8   single    0.970  0.020  1.090
 78W  C16  H10  single    0.930  0.020  1.080
 78W  C15  H11  single    0.930  0.020  1.080
 78W  C22  C7   single    1.507  0.020  1.507
 78W  C7   C8   single    1.499  0.020  1.499
 78W  C7   O1   double    1.209  0.020  1.209
 78W  C8   H9   single    0.970  0.020  1.090
 78W  C8   H12  single    0.970  0.020  1.090
 78W  C8   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
 78W  H1   C1   C2   119.47  3.000
 78W  H1   C1   C6   119.84  3.000
 78W  C2   C1   C6   120.69  3.000
 78W  H2   C3   C2   120.06  3.000
 78W  H2   C3   C4   119.27  3.000
 78W  C2   C3   C4   120.66  3.000
 78W  H3   C4   C5   120.62  3.000
 78W  H3   C4   C3   119.95  3.000
 78W  C5   C4   C3   119.43  3.000
 78W  CL1  C5   C6   119.56  3.000
 78W  C6   C5   C4   120.83  3.000
 78W  CL1  C5   C4   119.60  3.000
 78W  H4   C6   C5   120.57  3.000
 78W  H4   C6   C1   119.96  3.000
 78W  C5   C6   C1   119.47  3.000
 78W  N8   C9   N10  122.71  3.000
 78W  N10  C9   S21  116.32  3.000
 78W  N8   C9   S21  120.93  3.000
 78W  F1   C13  C12  117.81  3.000
 78W  C12  C13  C14  122.72  3.000
 78W  F1   C13  C14  119.46  3.000
 78W  H5   C14  C15  121.45  3.000
 78W  H5   C14  C13  120.37  3.000
 78W  C15  C14  C13  118.19  3.000
 78W  C22  S21  C9    98.39  3.000
 78W  N8   C2   C3   121.59  3.000
 78W  N8   C2   C1   119.40  3.000
 78W  C3   C2   C1   118.91  3.000
 78W  H6   N10  C11  116.73  3.000
 78W  H6   N10  C9   115.08  3.000
 78W  C11  N10  C9   128.18  3.000
 78W  C7   C22  H8   110.29  3.000
 78W  C7   C22  H7   109.32  3.000
 78W  H8   C22  H7   106.68  3.000
 78W  C7   C22  S21  108.35  3.000
 78W  H8   C22  S21  111.00  3.000
 78W  H7   C22  S21  111.19  3.000
 78W  C2   N8   C9   122.25  3.000
 78W  C12  C11  O20  122.13  3.000
 78W  O20  C11  N10  124.27  3.000
 78W  C12  C11  N10  113.59  3.000
 78W  C17  C12  C11  123.08  3.000
 78W  C17  C12  C13  117.55  3.000
 78W  C11  C12  C13  119.31  3.000
 78W  C16  C17  CL2  119.35  3.000
 78W  CL2  C17  C12  119.22  3.000
 78W  C16  C17  C12  121.42  3.000
 78W  H10  C16  C15  120.69  3.000
 78W  H10  C16  C17  120.26  3.000
 78W  C15  C16  C17  119.04  3.000
 78W  H11  C15  C16  119.39  3.000
 78W  H11  C15  C14  119.53  3.000
 78W  C16  C15  C14  121.07  3.000
 78W  O1   C7   C8   123.43  3.000
 78W  O1   C7   C22  121.39  3.000
 78W  C8   C7   C22  115.18  3.000
 78W  H13  C8   H12  109.82  3.000
 78W  H13  C8   H9   106.79  3.000
 78W  H12  C8   H9   108.67  3.000
 78W  H13  C8   C7   111.34  3.000
 78W  H12  C8   C7   111.32  3.000
 78W  H9   C8   C7   108.77  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
 78W  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 78W  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 78W  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 78W  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 78W  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 78W  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 78W  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 78W  CONST_08  C16  C17  C12  C13     0.00   0.0  0
 78W  CONST_09  C17  C12  C13  C14     0.00   0.0  0
 78W  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 78W  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 78W  CONST_12  C15  C16  C17  C12     0.00   0.0  0
 78W  CONST_13  CL1  C5   C6   C1    180.00   0.0  0
 78W  CONST_14  CL1  C5   C4   C3    180.00   0.0  0
 78W  CONST_15  N8   C2   C3   C4    180.00   0.0  0
 78W  CONST_16  N8   C2   C1   C6    180.00   0.0  0
 78W  CONST_17  CL2  C17  C12  C13   180.00   0.0  0
 78W  CONST_18  C11  C12  C13  C14   180.00   0.0  0
 78W  CONST_19  C16  C17  C12  C11   180.00   0.0  0
 78W  CONST_20  F1   C13  C12  C17   180.00   0.0  0
 78W  CONST_21  C15  C16  C17  CL2   180.00   0.0  0
 78W  CONST_22  F1   C13  C14  C15   180.00   0.0  0
 78W  CONST_23  H2   C3   C2   C1    180.00   0.0  0
 78W  CONST_24  H1   C1   C2   C3    180.00   0.0  0
 78W  CONST_25  H4   C6   C5   C4    180.00   0.0  0
 78W  CONST_26  H3   C4   C5   C6    180.00   0.0  0
 78W  CONST_27  H11  C15  C14  C13   180.00   0.0  0
 78W  CONST_28  H10  C16  C15  C14   180.00   0.0  0
 78W  CONST_29  H5   C14  C13  C12   180.00   0.0  0
 78W  CONST_30  C12  C11  N10  C9    180.00   0.0  0
 78W  CONST_31  C2   N8   C9   S21   180.00   0.0  0
 78W  CONST_32  N10  C9   N8   C2      0.00   0.0  0
 78W  CONST_33  H6   N10  C11  C12     0.00   0.0  0
 78W  CONST_34  O20  C11  N10  C9      0.00   0.0  0
 78W  CONST_35  C11  N10  C9   S21     0.00   0.0  0
 78W  CONST_36  C11  N10  C9   N8    180.00   0.0  0
 78W  Var_01    N10  C11  C12  C13  -110.59  30.0  2
 78W  Var_02    C7   C22  S21  C9    178.92  30.0  1
 78W  Var_03    C8   C7   C22  S21  -174.26  30.0  3
 78W  Var_04    N8   C9   S21  C22     3.46  30.0  1
 78W  Var_05    H9   C8   C7   C22    74.74  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
 78W  plan-1  C1   0.020
 78W  plan-1  C3   0.020
 78W  plan-1  C4   0.020
 78W  plan-1  C5   0.020
 78W  plan-1  C6   0.020
 78W  plan-1  C2   0.020
 78W  plan-1  N8   0.020
 78W  plan-1  CL1  0.020
 78W  plan-1  H1   0.020
 78W  plan-1  H2   0.020
 78W  plan-1  H3   0.020
 78W  plan-1  H4   0.020
 78W  plan-2  C13  0.020
 78W  plan-2  C14  0.020
 78W  plan-2  C11  0.020
 78W  plan-2  C12  0.020
 78W  plan-2  C17  0.020
 78W  plan-2  CL2  0.020
 78W  plan-2  C16  0.020
 78W  plan-2  C15  0.020
 78W  plan-2  H5   0.020
 78W  plan-2  H10  0.020
 78W  plan-2  H11  0.020
 78W  plan-2  F1   0.020
 78W  plan-3  C9   0.020
 78W  plan-3  S21  0.020
 78W  plan-3  C2   0.020
 78W  plan-3  N10  0.020
 78W  plan-3  N8   0.020
 78W  plan-3  C11  0.020
 78W  plan-3  O20  0.020
 78W  plan-3  C12  0.020
 78W  plan-3  H6   0.020
 78W  plan-4  C22  0.020
 78W  plan-4  C7   0.020
 78W  plan-4  C8   0.020
 78W  plan-4  O1   0.020

