# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 09:26:55 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-chloranyl-1-benzothiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc2cccc(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
 KTW  KTW  4-chloranyl-1-benzothiophene-2-carboximidamide  ligand  20  13  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KTW
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
 KTW  CL  CL  CL    0  -0.120  -20.1594  -21.4002  -8.6946
 KTW  C7  C   CR6   0  -0.146  -19.6829  -21.1578  -7.0500
 KTW  C8  C   CR16  0  -0.216  -19.2608  -22.2248  -6.2899
 KTW  C   C   CR16  0  -0.282  -18.8762  -22.0247  -4.9584
 KTW  C3  C   CR56  0   0.347  -19.7342  -19.8677  -6.5080
 KTW  C4  C   CR15  0  -0.230  -20.1356  -18.6359  -7.1076
 KTW  C5  C   CR5   0  -0.207  -20.0416  -17.5877  -6.2552
 KTW  C6  C   C     0   0.344  -20.3829  -16.1834  -6.5577
 KTW  N1  N   NH2   0  -0.826  -19.7716  -15.2613  -5.7559
 KTW  N   N   N     0  -0.637  -21.2367  -15.9629  -7.4791
 KTW  S   S   S2    0   0.254  -19.4747  -18.0512  -4.6777
 KTW  C2  C   CR56  0  -0.249  -19.3387  -19.7040  -5.1679
 KTW  C1  C   CR16  0  -0.267  -18.9098  -20.7709  -4.3829
 KTW  H1  H   HCR6  0   0.284  -19.2260  -23.2175  -6.7174
 KTW  H2  H   HCR6  0   0.275  -18.5477  -22.8744  -4.3754
 KTW  H3  H   HCR5  0   0.272  -20.4672  -18.5324  -8.1303
 KTW  H4  H   HNH2  0   0.398  -18.8460  -15.4643  -5.4121
 KTW  H5  H   HNH2  0   0.398  -19.8959  -14.2908  -5.9997
 KTW  H6  H   H     0   0.332  -21.3584  -14.9660  -7.6365
 KTW  H7  H   HCR6  0   0.278  -18.6121  -20.6226  -3.3537

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
 KTW  CL  C7  single    1.729  0.020  1.729
 KTW  N   C6  double    1.275  0.020  1.275
 KTW  C4  C3  aromatic  1.428  0.020  1.428
 KTW  C4  C5  aromatic  1.354  0.020  1.354
 KTW  C7  C3  aromatic  1.400  0.020  1.400
 KTW  C7  C8  aromatic  1.376  0.020  1.376
 KTW  C6  C5  single    1.477  0.020  1.477
 KTW  C6  N1  single    1.366  0.020  1.366
 KTW  C3  C2  aromatic  1.407  0.020  1.407
 KTW  C5  S   aromatic  1.739  0.020  1.739
 KTW  C8  C   aromatic  1.400  0.020  1.400
 KTW  C2  S   aromatic  1.729  0.020  1.729
 KTW  C2  C1  aromatic  1.392  0.020  1.392
 KTW  C   C1  aromatic  1.380  0.020  1.380
 KTW  C8  H1  single    0.930  0.020  1.080
 KTW  C   H2  single    0.930  0.020  1.080
 KTW  C4  H3  single    0.930  0.020  1.080
 KTW  N1  H4  single    0.890  0.020  1.040
 KTW  N1  H5  single    0.890  0.020  1.040
 KTW  N   H6  single    0.890  0.020  1.040
 KTW  C1  H7  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
 KTW  C3  C7  C8  120.78  3.000
 KTW  C8  C7  CL  120.07  3.000
 KTW  C3  C7  CL  119.15  3.000
 KTW  H1  C8  C   119.88  3.000
 KTW  H1  C8  C7  120.21  3.000
 KTW  C   C8  C7  119.91  3.000
 KTW  H2  C   C1  119.77  3.000
 KTW  H2  C   C8  118.92  3.000
 KTW  C1  C   C8  121.31  3.000
 KTW  C2  C3  C4  112.26  3.000
 KTW  C2  C3  C7  117.75  3.000
 KTW  C4  C3  C7  130.00  3.000
 KTW  H3  C4  C5  122.90  3.000
 KTW  H3  C4  C3  124.52  3.000
 KTW  C5  C4  C3  112.58  3.000
 KTW  S   C5  C6  120.97  3.000
 KTW  S   C5  C4  112.78  3.000
 KTW  C6  C5  C4  126.24  3.000
 KTW  N   C6  N1  127.36  3.000
 KTW  N1  C6  C5  114.73  3.000
 KTW  N   C6  C5  117.85  3.000
 KTW  H5  N1  H4  112.92  3.000
 KTW  H5  N1  C6  116.91  3.000
 KTW  H4  N1  C6  118.36  3.000
 KTW  H6  N   C6  111.19  3.000
 KTW  C2  S   C5   91.33  3.000
 KTW  C1  C2  S   126.64  3.000
 KTW  C1  C2  C3  122.31  3.000
 KTW  S   C2  C3  111.05  3.000
 KTW  H7  C1  C2  121.08  3.000
 KTW  H7  C1  C   120.97  3.000
 KTW  C2  C1  C   117.94  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
 KTW  CONST_01  C5  C4  C3  C7  180.00   0.0  0
 KTW  CONST_02  S   C2  C3  C7  180.00   0.0  0
 KTW  CONST_03  C1  C2  C3  C7    0.00   0.0  0
 KTW  CONST_04  C1  C   C8  C7    0.00   0.0  0
 KTW  CONST_05  C4  C3  C7  C8  180.00   0.0  0
 KTW  CONST_06  C2  C3  C7  C8    0.00   0.0  0
 KTW  CONST_07  C2  C1  C   C8    0.00   0.0  0
 KTW  CONST_08  C3  C7  C8  C     0.00   0.0  0
 KTW  CONST_09  C3  C2  C1  C     0.00   0.0  0
 KTW  CONST_10  S   C2  C1  C   180.00   0.0  0
 KTW  CONST_11  S   C5  C4  C3    0.00   0.0  0
 KTW  CONST_12  C5  S   C2  C3    0.00   0.0  0
 KTW  CONST_13  S   C2  C3  C4    0.00   0.0  0
 KTW  CONST_14  C1  C2  C3  C4  180.00   0.0  0
 KTW  CONST_15  C2  S   C5  C4    0.00   0.0  0
 KTW  CONST_16  C2  C3  C4  C5    0.00   0.0  0
 KTW  CONST_17  C1  C2  S   C5  180.00   0.0  0
 KTW  CONST_18  C4  C3  C7  CL    0.00   0.0  0
 KTW  CONST_19  C2  C3  C7  CL  180.00   0.0  0
 KTW  CONST_20  C   C8  C7  CL  180.00   0.0  0
 KTW  CONST_21  C6  C5  C4  C3  180.00   0.0  0
 KTW  CONST_22  C2  S   C5  C6  180.00   0.0  0
 KTW  CONST_23  H3  C4  C3  C7    0.00   0.0  0
 KTW  CONST_24  H2  C   C8  C7  180.00   0.0  0
 KTW  CONST_25  H7  C1  C   C8  180.00   0.0  0
 KTW  CONST_26  H1  C8  C7  C3  180.00   0.0  0
 KTW  CONST_27  H6  N   C6  C5  180.00   0.0  0
 KTW  CONST_29  H5  N1  C6  C5  180.00   0.0  0
 KTW  Var_01    N   C6  C5  C4   25.53  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
 KTW  plan-1  CL  0.020
 KTW  plan-1  C7  0.020
 KTW  plan-1  C8  0.020
 KTW  plan-1  C   0.020
 KTW  plan-1  C3  0.020
 KTW  plan-1  C4  0.020
 KTW  plan-1  C5  0.020
 KTW  plan-1  C6  0.020
 KTW  plan-1  S   0.020
 KTW  plan-1  C2  0.020
 KTW  plan-1  C1  0.020
 KTW  plan-1  H1  0.020
 KTW  plan-1  H2  0.020
 KTW  plan-1  H3  0.020
 KTW  plan-1  H7  0.020
 KTW  plan-2  C5  0.020
 KTW  plan-2  C6  0.020
 KTW  plan-2  N1  0.020
 KTW  plan-2  N   0.020
 KTW  plan-2  H4  0.020
 KTW  plan-2  H5  0.020
 KTW  plan-2  H6  0.020

