# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:49:06 2021
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-phenylthiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc(cc1)c2ccccc2
#
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
 KLE  KLE  5-phenylthiophene-2-carboximidamide  ligand  24  14  .  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_KLE
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
 KLE  C10  C  CR16  0  -0.319  -19.8509  -21.6825   -9.2356
 KLE  C13  C  CR16  0  -0.235  -20.0198  -23.9262   -7.6163
 KLE  S01  S  S2    0   0.255  -20.4957  -18.8041   -8.0986
 KLE  C02  C  CR5   0  -0.213  -19.9455  -20.1933   -7.2366
 KLE  C03  C  CR15  0  -0.221  -19.5411  -19.8527   -5.9726
 KLE  C04  C  CR15  0  -0.202  -19.6647  -18.4692   -5.7070
 KLE  C05  C  CR5   0  -0.203  -20.1643  -17.7679   -6.7675
 KLE  C06  C  C     0   0.369  -20.4547  -16.3345   -6.9220
 KLE  N07  N  NH2   0  -0.842  -20.0711  -15.5389   -5.8978
 KLE  N08  N  N     0  -0.675  -21.0281  -15.9692   -8.0079
 KLE  C09  C  CR6   0   0.140  -19.9477  -21.5199   -7.8514
 KLE  C11  C  CR16  0  -0.237  -19.8442  -22.9489   -9.8005
 KLE  C12  C  CR16  0  -0.265  -19.9251  -24.0765   -8.9943
 KLE  C14  C  CR16  0  -0.319  -20.0359  -22.6617   -7.0499
 KLE  H1   H  HCR6  0   0.255  -19.7625  -20.8174   -9.8820
 KLE  H2   H  HCR6  0   0.262  -20.0908  -24.7969   -6.9776
 KLE  H3   H  HCR5  0   0.267  -19.1461  -20.5628   -5.2594
 KLE  H4   H  HCR5  0   0.267  -19.3842  -18.0297   -4.7598
 KLE  H5   H  HNH2  0   0.405  -19.6588  -15.9005   -5.0574
 KLE  H6   H  HNH2  0   0.402  -20.3074  -14.5618   -5.8978
 KLE  H7   H  H     0   0.328  -21.1811  -14.9654   -8.0304
 KLE  H8   H  HCR6  0   0.262  -19.7678  -23.0530  -10.8749
 KLE  H9   H  HCR6  0   0.260  -19.9159  -25.0643   -9.4360
 KLE  H10  H  HCR6  0   0.257  -20.1326  -22.5605   -5.9767

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
 KLE  C11  C10  aromatic  1.387  0.020  1.387
 KLE  C11  C12  aromatic  1.388  0.020  1.388
 KLE  C10  C09  aromatic  1.397  0.020  1.397
 KLE  C12  C13  aromatic  1.389  0.020  1.389
 KLE  S01  C02  aromatic  1.725  0.020  1.725
 KLE  S01  C05  aromatic  1.719  0.020  1.719
 KLE  N08  C06  double    1.281  0.020  1.281
 KLE  C09  C02  single    1.462  0.020  1.462
 KLE  C09  C14  aromatic  1.398  0.020  1.398
 KLE  C13  C14  aromatic  1.386  0.020  1.386
 KLE  C02  C03  aromatic  1.370  0.020  1.370
 KLE  C06  C05  single    1.471  0.020  1.471
 KLE  C06  N07  single    1.352  0.020  1.352
 KLE  C05  C04  aromatic  1.366  0.020  1.366
 KLE  C03  C04  aromatic  1.414  0.020  1.414
 KLE  C10  H1   single    0.930  0.020  1.080
 KLE  C13  H2   single    0.930  0.020  1.080
 KLE  C03  H3   single    0.930  0.020  1.080
 KLE  C04  H4   single    0.930  0.020  1.080
 KLE  N07  H5   single    0.860  0.020  1.020
 KLE  N07  H6   single    0.860  0.020  1.020
 KLE  N08  H7   single    0.890  0.020  1.040
 KLE  C11  H8   single    0.930  0.020  1.080
 KLE  C12  H9   single    0.930  0.020  1.080
 KLE  C14  H10  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
 KLE  H1   C10  C11  119.06  3.000
 KLE  H1   C10  C09  120.25  3.000
 KLE  C11  C10  C09  120.68  3.000
 KLE  H2   C13  C14  119.49  3.000
 KLE  H2   C13  C12  120.19  3.000
 KLE  C14  C13  C12  120.32  3.000
 KLE  C05  S01  C02   92.12  3.000
 KLE  C09  C02  C03  127.87  3.000
 KLE  C03  C02  S01  110.79  3.000
 KLE  C09  C02  S01  121.34  3.000
 KLE  H3   C03  C04  123.41  3.000
 KLE  H3   C03  C02  123.59  3.000
 KLE  C04  C03  C02  112.99  3.000
 KLE  H4   C04  C05  124.49  3.000
 KLE  H4   C04  C03  122.65  3.000
 KLE  C05  C04  C03  112.86  3.000
 KLE  C06  C05  C04  130.85  3.000
 KLE  C04  C05  S01  111.23  3.000
 KLE  C06  C05  S01  117.91  3.000
 KLE  N08  C06  N07  126.95  3.000
 KLE  N07  C06  C05  115.97  3.000
 KLE  N08  C06  C05  117.08  3.000
 KLE  H6   N07  H5   116.54  3.000
 KLE  H6   N07  C06  120.34  3.000
 KLE  H5   N07  C06  122.60  3.000
 KLE  H7   N08  C06  111.59  3.000
 KLE  C14  C09  C02  120.01  3.000
 KLE  C14  C09  C10  118.52  3.000
 KLE  C02  C09  C10  121.47  3.000
 KLE  H8   C11  C12  120.16  3.000
 KLE  H8   C11  C10  119.51  3.000
 KLE  C12  C11  C10  120.32  3.000
 KLE  H9   C12  C11  120.26  3.000
 KLE  H9   C12  C13  120.27  3.000
 KLE  C11  C12  C13  119.47  3.000
 KLE  H10  C14  C09  119.86  3.000
 KLE  H10  C14  C13  119.45  3.000
 KLE  C09  C14  C13  120.69  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
 KLE  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 KLE  CONST_04  C13  C14  C09  C10    0.00   0.0  0
 KLE  CONST_05  C02  C09  C14  C13  180.00   0.0  0
 KLE  CONST_07  C04  C03  C02  S01    0.00   0.0  0
 KLE  CONST_08  C03  C04  C05  S01    0.00   0.0  0
 KLE  CONST_09  C04  C05  S01  C02    0.00   0.0  0
 KLE  CONST_10  C11  C10  C09  C02  180.00   0.0  0
 KLE  CONST_11  C05  C04  C03  C02    0.00   0.0  0
 KLE  CONST_12  C05  S01  C02  C03    0.00   0.0  0
 KLE  CONST_14  C09  C02  C03  C04  180.00   0.0  0
 KLE  CONST_15  C09  C02  S01  C05  180.00   0.0  0
 KLE  CONST_16  C12  C11  C10  C09    0.00   0.0  0
 KLE  CONST_17  C12  C13  C14  C09    0.00   0.0  0
 KLE  CONST_18  C14  C09  C10  C11    0.00   0.0  0
 KLE  CONST_19  C14  C13  C12  C11    0.00   0.0  0
 KLE  CONST_20  C06  C05  S01  C02  180.00   0.0  0
 KLE  CONST_21  C06  C05  C04  C03  180.00   0.0  0
 KLE  CONST_22  H9   C12  C11  C10  180.00   0.0  0
 KLE  CONST_23  H10  C14  C09  C10  180.00   0.0  0
 KLE  CONST_24  H8   C11  C12  C13  180.00   0.0  0
 KLE  CONST_25  H3   C03  C02  S01  180.00   0.0  0
 KLE  CONST_26  H4   C04  C05  S01  180.00   0.0  0
 KLE  CONST_27  H1   C10  C09  C02    0.00   0.0  0
 KLE  CONST_28  H2   C13  C14  C09  180.00   0.0  0
 KLE  CONST_29  H7   N08  C06  C05  180.00   0.0  0
 KLE  CONST_30  H5   N07  C06  C05    0.00   0.0  0
 KLE  CONST_31  H6   N07  C06  C05  180.00   0.0  0
 KLE  Var_01    N08  C06  C05  S01    4.97  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
 KLE  plan-1  S01  0.020
 KLE  plan-1  C02  0.020
 KLE  plan-1  C03  0.020
 KLE  plan-1  C04  0.020
 KLE  plan-1  C05  0.020
 KLE  plan-1  C06  0.020
 KLE  plan-1  C09  0.020
 KLE  plan-1  H3   0.020
 KLE  plan-1  H4   0.020
 KLE  plan-2  C10  0.020
 KLE  plan-2  C13  0.020
 KLE  plan-2  C02  0.020
 KLE  plan-2  C09  0.020
 KLE  plan-2  C11  0.020
 KLE  plan-2  C12  0.020
 KLE  plan-2  C14  0.020
 KLE  plan-2  H1   0.020
 KLE  plan-2  H2   0.020
 KLE  plan-2  H8   0.020
 KLE  plan-2  H9   0.020
 KLE  plan-2  H10  0.020
 KLE  plan-3  C05  0.020
 KLE  plan-3  C06  0.020
 KLE  plan-3  N07  0.020
 KLE  plan-3  N08  0.020
 KLE  plan-3  H5   0.020
 KLE  plan-3  H6   0.020
 KLE  plan-3  H7   0.020

