# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 03:48:43 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: [azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])SCc1ccc(Cl)cc1
#
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
 8K5  8K5  '[azanyl-[(4-chlorophenyl)methylsulfanyl]methylidene]azanium'  ligand  22  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8K5
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
 8K5  C4  C   CR16  0  -0.194   2.1926   1.2172  -0.0761
 8K5  C5  C   CR6   0  -0.046   2.8490   0.0105   0.1115
 8K5  C6  C   CR16  0  -0.194   2.1952  -1.1990  -0.0666
 8K5  N1  N   NH2   0  -0.761  -4.2217  -0.0112  -1.2032
 8K5  C7  C   CR16  0  -0.278   0.8598  -1.1937  -0.4385
 8K5  CL  CL  CL    0  -0.120   4.5169   0.0137   0.5750
 8K5  C3  C   CR16  0  -0.277   0.8577   1.2060  -0.4491
 8K5  C2  C   CR6   0   0.101   0.1827   0.0046  -0.6387
 8K5  C1  C   CH2   0  -0.692  -1.2673   0.0013  -1.0196
 8K5  S   S   S2    0   0.155  -2.1961   0.0560   0.5538
 8K5  C   C   C     0   0.481  -3.8621   0.0081   0.0564
 8K5  N   N   NC2   1  -0.766  -4.7497  -0.0054   1.0242
 8K5  H7  H   HCR6  0   0.286   2.7108   2.1553   0.0670
 8K5  H8  H   HCR6  0   0.286   2.7162  -2.1346   0.0826
 8K5  H2  H   HNH2  0   0.465  -3.5587   0.0124  -1.9597
 8K5  H3  H   HNH2  0   0.447  -5.1965  -0.0455  -1.4659
 8K5  H9  H   HCR6  0   0.274   0.3468  -2.1367  -0.5805
 8K5  H6  H   HCR6  0   0.275   0.3435   2.1470  -0.5996
 8K5  H4  H   HCH2  0   0.332  -1.5204   0.8758  -1.6178
 8K5  H5  H   HCH2  0   0.332  -1.5319  -0.9074  -1.5588
 8K5  H   H   HNC2  0   0.448  -4.4766  -0.0058   1.9943
 8K5  H1  H   HNC2  0   0.444  -5.7404  -0.0169   0.8324

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
 8K5  S   C1  single    1.828  0.020  1.828
 8K5  S   C   single    1.739  0.020  1.739
 8K5  C1  C2  single    1.499  0.020  1.499
 8K5  N   C   double    1.313  0.020  1.313
 8K5  C   N1  single    1.310  0.020  1.310
 8K5  C2  C7  aromatic  1.391  0.020  1.391
 8K5  C2  C3  aromatic  1.391  0.020  1.391
 8K5  C7  C6  aromatic  1.386  0.020  1.386
 8K5  C3  C4  aromatic  1.386  0.020  1.386
 8K5  C6  C5  aromatic  1.386  0.020  1.386
 8K5  C4  C5  aromatic  1.386  0.020  1.386
 8K5  C5  CL  single    1.731  0.020  1.731
 8K5  C4  H7  single    0.930  0.020  1.080
 8K5  C6  H8  single    0.930  0.020  1.080
 8K5  N1  H2  single    0.860  0.020  1.020
 8K5  N1  H3  single    0.860  0.020  1.020
 8K5  C7  H9  single    0.930  0.020  1.080
 8K5  C3  H6  single    0.930  0.020  1.080
 8K5  C1  H4  single    0.970  0.020  1.090
 8K5  C1  H5  single    0.970  0.020  1.090
 8K5  N   H   single    0.860  0.020  1.020
 8K5  N   H1  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
 8K5  H7  C4  C3  120.28  3.000
 8K5  H7  C4  C5  120.69  3.000
 8K5  C3  C4  C5  119.03  3.000
 8K5  CL  C5  C6  119.36  3.000
 8K5  CL  C5  C4  119.39  3.000
 8K5  C6  C5  C4  121.25  3.000
 8K5  H8  C6  C7  120.30  3.000
 8K5  H8  C6  C5  120.66  3.000
 8K5  C7  C6  C5  119.04  3.000
 8K5  H3  N1  H2  116.18  3.000
 8K5  H3  N1  C   121.02  3.000
 8K5  H2  N1  C   122.80  3.000
 8K5  H9  C7  C2  120.05  3.000
 8K5  H9  C7  C6  119.22  3.000
 8K5  C2  C7  C6  120.72  3.000
 8K5  H6  C3  C2  120.08  3.000
 8K5  H6  C3  C4  119.19  3.000
 8K5  C2  C3  C4  120.73  3.000
 8K5  C1  C2  C3  120.39  3.000
 8K5  C3  C2  C7  119.22  3.000
 8K5  C1  C2  C7  120.37  3.000
 8K5  H5  C1  H4  109.96  3.000
 8K5  H5  C1  S   109.12  3.000
 8K5  H4  C1  S   109.31  3.000
 8K5  H5  C1  C2  111.25  3.000
 8K5  H4  C1  C2  111.25  3.000
 8K5  S   C1  C2  105.82  3.000
 8K5  C   S   C1  103.87  3.000
 8K5  N   C   S   115.91  3.000
 8K5  N   C   N1  121.53  3.000
 8K5  S   C   N1  122.56  3.000
 8K5  H1  N   H   116.67  3.000
 8K5  H1  N   C   121.57  3.000
 8K5  H   N   C   121.75  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
 8K5  CONST_01  C7  C2  C3  C4    0.00   0.0  0
 8K5  CONST_02  C7  C6  C5  C4    0.00   0.0  0
 8K5  CONST_03  C2  C7  C6  C5    0.00   0.0  0
 8K5  CONST_04  C2  C3  C4  C5    0.00   0.0  0
 8K5  CONST_05  C3  C2  C7  C6    0.00   0.0  0
 8K5  CONST_06  C3  C4  C5  C6    0.00   0.0  0
 8K5  CONST_07  C1  C2  C3  C4  180.00   0.0  0
 8K5  CONST_08  C1  C2  C7  C6  180.00   0.0  0
 8K5  CONST_09  CL  C5  C6  C7  180.00   0.0  0
 8K5  CONST_10  C3  C4  C5  CL  180.00   0.0  0
 8K5  CONST_11  H8  C6  C5  C4  180.00   0.0  0
 8K5  CONST_12  H9  C7  C6  C5  180.00   0.0  0
 8K5  CONST_13  H6  C3  C4  C5  180.00   0.0  0
 8K5  CONST_14  H7  C4  C5  C6  180.00   0.0  0
 8K5  CONST_15  H   N   C   N1  180.00   0.0  0
 8K5  CONST_16  H1  N   C   N1    0.00   0.0  0
 8K5  CONST_17  H2  N1  C   S     0.00   0.0  0
 8K5  CONST_18  H3  N1  C   S   180.00   0.0  0
 8K5  Var_01    S   C1  C2  C7   90.78  30.0  2
 8K5  Var_02    N   C   S   C1  177.96  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
 8K5  plan-1  C4  0.020
 8K5  plan-1  C5  0.020
 8K5  plan-1  C6  0.020
 8K5  plan-1  C7  0.020
 8K5  plan-1  CL  0.020
 8K5  plan-1  C3  0.020
 8K5  plan-1  C2  0.020
 8K5  plan-1  C1  0.020
 8K5  plan-1  H7  0.020
 8K5  plan-1  H8  0.020
 8K5  plan-1  H9  0.020
 8K5  plan-1  H6  0.020
 8K5  plan-2  N1  0.020
 8K5  plan-2  S   0.020
 8K5  plan-2  C   0.020
 8K5  plan-2  N   0.020
 8K5  plan-2  H2  0.020
 8K5  plan-2  H3  0.020
 8K5  plan-2  H   0.020
 8K5  plan-2  H1  0.020

