# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:28:24 2021
#   Inital geometry file: a 65 line input string
#   Ligand name: 4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc2cc(CS)cc(Cl)c2c1
#
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
 KLZ  KLZ  4-chloranyl-6-(sulfanylmethyl)-1-benzothiophene-2-carboximidamide  ligand  24  15  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_KLZ
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
 KLZ  C1  C   CR6   0   0.077  -19.3430  -22.6958  -6.8696
 KLZ  C2  C   CR16  0  -0.239  -18.7711  -22.3633  -5.6303
 KLZ  C3  C   CR6   0  -0.129  -18.8367  -21.0753  -5.1553
 KLZ  C7  C   CR15  0  -0.255  -19.6638  -18.6878  -5.5932
 KLZ  C9  C   CH2   0  -0.624  -19.2779  -24.1143  -7.3476
 KLZ  CL  CL  CL    0  -0.120  -18.1216  -20.6784  -3.6322
 KLZ  S1  S   S2    0  -0.234  -20.6316  -25.0409  -6.5349
 KLZ  C4  C   CR56  0   0.335  -19.4781  -20.0721  -5.8907
 KLZ  C6  C   CR5   0  -0.193  -20.3464  -18.0389  -6.5681
 KLZ  N1  N   N     0  -0.653  -21.5497  -16.3134  -7.5987
 KLZ  N   N   NH2   0  -0.829  -20.2877  -15.8170  -5.6591
 KLZ  S   S   S2    0   0.266  -20.8048  -19.0714  -7.8843
 KLZ  C5  C   CR56  0  -0.236  -20.0505  -20.4301  -7.1237
 KLZ  C   C   CR16  0  -0.309  -19.9908  -21.7300  -7.6175
 KLZ  H1  H   HCR6  0   0.281  -18.2717  -23.1286  -5.0502
 KLZ  H2  H   HCR5  0   0.277  -19.3058  -18.2217  -4.6862
 KLZ  H3  H   HCH2  0   0.293  -19.3987  -24.1673  -8.4283
 KLZ  H4  H   HCH2  0   0.294  -18.3249  -24.5695  -7.0817
 KLZ  H5  H   HSH1  0   0.227  -20.3236  -26.2547  -7.0076
 KLZ  H6  H   H     0   0.337  -21.7755  -15.3229  -7.5923
 KLZ  H7  H   HNH2  0   0.403  -19.4152  -16.0500  -5.2144
 KLZ  H8  H   HNH2  0   0.398  -20.4285  -14.8255  -5.7707
 KLZ  H9  H   HCR6  0   0.276  -20.4385  -21.9822  -8.5706
 KLZ  C8  C   C     0   0.360  -20.7572  -16.6271  -6.6474

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
 KLZ  S   C5  aromatic  1.730  0.020  1.730
 KLZ  S   C6  aromatic  1.735  0.020  1.735
 KLZ  N1  C8  double    1.277  0.020  1.277
 KLZ  C   C5  aromatic  1.392  0.020  1.392
 KLZ  C   C1  aromatic  1.383  0.020  1.383
 KLZ  C9  C1  single    1.498  0.020  1.498
 KLZ  C9  S1  single    1.831  0.020  1.831
 KLZ  C5  C4  aromatic  1.406  0.020  1.406
 KLZ  C1  C2  aromatic  1.405  0.020  1.405
 KLZ  C8  C6  single    1.472  0.020  1.472
 KLZ  C8  N   single    1.361  0.020  1.361
 KLZ  C6  C7  aromatic  1.356  0.020  1.356
 KLZ  C4  C7  aromatic  1.428  0.020  1.428
 KLZ  C4  C3  aromatic  1.400  0.020  1.400
 KLZ  C2  C3  aromatic  1.374  0.020  1.374
 KLZ  C3  CL  single    1.729  0.020  1.729
 KLZ  C2  H1  single    0.930  0.020  1.080
 KLZ  C7  H2  single    0.930  0.020  1.080
 KLZ  C9  H3  single    0.970  0.020  1.090
 KLZ  C9  H4  single    0.970  0.020  1.090
 KLZ  S1  H5  single    1.200  0.020  1.300
 KLZ  N1  H6  single    0.890  0.020  1.040
 KLZ  N   H7  single    0.890  0.020  1.040
 KLZ  N   H8  single    0.890  0.020  1.040
 KLZ  C   H9  single    0.930  0.020  1.080

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
 KLZ  C   C1  C9  120.60  3.000
 KLZ  C9  C1  C2  119.20  3.000
 KLZ  C   C1  C2  120.18  3.000
 KLZ  H1  C2  C3  119.96  3.000
 KLZ  H1  C2  C1  119.56  3.000
 KLZ  C3  C2  C1  120.48  3.000
 KLZ  C4  C3  CL  119.20  3.000
 KLZ  CL  C3  C2  119.99  3.000
 KLZ  C4  C3  C2  120.80  3.000
 KLZ  H2  C7  C6  124.33  3.000
 KLZ  H2  C7  C4  123.35  3.000
 KLZ  C6  C7  C4  112.32  3.000
 KLZ  H4  C9  H3  108.60  3.000
 KLZ  H4  C9  S1  109.09  3.000
 KLZ  H3  C9  S1  109.51  3.000
 KLZ  H4  C9  C1  110.84  3.000
 KLZ  H3  C9  C1  110.98  3.000
 KLZ  S1  C9  C1  107.78  3.000
 KLZ  H5  S1  C9   97.59  3.000
 KLZ  C5  C4  C7  112.13  3.000
 KLZ  C7  C4  C3  130.17  3.000
 KLZ  C5  C4  C3  117.70  3.000
 KLZ  S   C6  C8  117.14  3.000
 KLZ  C8  C6  C7  129.66  3.000
 KLZ  S   C6  C7  113.20  3.000
 KLZ  H6  N1  C8  111.88  3.000
 KLZ  H8  N   H7  113.44  3.000
 KLZ  H8  N   C8  117.19  3.000
 KLZ  H7  N   C8  118.81  3.000
 KLZ  C5  S   C6   91.07  3.000
 KLZ  C   C5  S   126.59  3.000
 KLZ  C   C5  C4  122.12  3.000
 KLZ  S   C5  C4  111.29  3.000
 KLZ  H9  C   C5  120.81  3.000
 KLZ  H9  C   C1  120.48  3.000
 KLZ  C5  C   C1  118.72  3.000
 KLZ  N   C8  N1  127.48  3.000
 KLZ  N   C8  C6  115.80  3.000
 KLZ  N1  C8  C6  116.66  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
 KLZ  CONST_01  S   C5  C   C1   180.00   0.0  0
 KLZ  CONST_02  C4  C5  C   C1     0.00   0.0  0
 KLZ  CONST_03  C4  C3  C2  C1     0.00   0.0  0
 KLZ  CONST_04  C5  C   C1  C2     0.00   0.0  0
 KLZ  CONST_05  C5  C4  C3  C2     0.00   0.0  0
 KLZ  CONST_06  C7  C4  C3  C2   180.00   0.0  0
 KLZ  CONST_07  S   C5  C4  C3   180.00   0.0  0
 KLZ  CONST_08  C   C5  C4  C3     0.00   0.0  0
 KLZ  CONST_09  C6  C7  C4  C3   180.00   0.0  0
 KLZ  CONST_10  C   C1  C2  C3     0.00   0.0  0
 KLZ  CONST_11  C5  S   C6  C7     0.00   0.0  0
 KLZ  CONST_12  S   C5  C4  C7     0.00   0.0  0
 KLZ  CONST_13  C   C5  C4  C7   180.00   0.0  0
 KLZ  CONST_14  C6  S   C5  C4     0.00   0.0  0
 KLZ  CONST_15  S   C6  C7  C4     0.00   0.0  0
 KLZ  CONST_16  C   C5  S   C6   180.00   0.0  0
 KLZ  CONST_17  C5  C4  C7  C6     0.00   0.0  0
 KLZ  CONST_18  CL  C3  C2  C1   180.00   0.0  0
 KLZ  CONST_19  C9  C1  C2  C3   180.00   0.0  0
 KLZ  CONST_20  CL  C3  C4  C7     0.00   0.0  0
 KLZ  CONST_21  C5  S   C6  C8   180.00   0.0  0
 KLZ  CONST_22  C4  C7  C6  C8   180.00   0.0  0
 KLZ  CONST_23  C5  C   C1  C9   180.00   0.0  0
 KLZ  CONST_24  C5  C4  C3  CL   180.00   0.0  0
 KLZ  CONST_25  H9  C   C1  C2   180.00   0.0  0
 KLZ  CONST_26  H2  C7  C4  C3     0.00   0.0  0
 KLZ  CONST_27  H1  C2  C3  C4   180.00   0.0  0
 KLZ  CONST_28  H6  N1  C8  C6   180.00   0.0  0
 KLZ  CONST_30  H8  N   C8  C6   180.00   0.0  0
 KLZ  Var_01    S1  C9  C1  C2    81.71  30.0  3
 KLZ  Var_02    N1  C8  C6  C7  -170.87  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
 KLZ  plan-1  C1  0.020
 KLZ  plan-1  C2  0.020
 KLZ  plan-1  C3  0.020
 KLZ  plan-1  C7  0.020
 KLZ  plan-1  C9  0.020
 KLZ  plan-1  CL  0.020
 KLZ  plan-1  C4  0.020
 KLZ  plan-1  C6  0.020
 KLZ  plan-1  S   0.020
 KLZ  plan-1  C5  0.020
 KLZ  plan-1  C   0.020
 KLZ  plan-1  H1  0.020
 KLZ  plan-1  H2  0.020
 KLZ  plan-1  H9  0.020
 KLZ  plan-1  C8  0.020
 KLZ  plan-2  C6  0.020
 KLZ  plan-2  N1  0.020
 KLZ  plan-2  N   0.020
 KLZ  plan-2  H6  0.020
 KLZ  plan-2  H7  0.020
 KLZ  plan-2  H8  0.020
 KLZ  plan-2  C8  0.020

