# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:59:57 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: 4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc(Nc2ccccc2)c(c1)c3ccccc3
#
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
 K6Z  K6Z  4-phenyl-5-phenylazanyl-thiophene-2-carboximidamide  ligand  36  21  .  2022-03-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K6Z
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
 K6Z  C10  C  CR16  0  -0.320  16.7594  20.8499   -4.9953
 K6Z  C13  C  CR16  0  -0.238  16.9819  20.2663   -2.2935
 K6Z  C17  C  CR16  0  -0.324  19.4318  21.1945   -9.3304
 K6Z  C20  C  CR16  0  -0.243  20.5142  23.7458   -9.1577
 K6Z  C21  C  CR16  0  -0.344  20.1432  23.0745   -8.0050
 K6Z  S01  S  S2    0   0.242  20.1962  18.6966   -7.4945
 K6Z  C02  C  CR5   0  -0.004  19.2247  19.8281   -6.6111
 K6Z  C03  C  CR5   0   0.119  18.6008  19.2376   -5.5296
 K6Z  C04  C  CR15  0  -0.251  18.9389  17.8610   -5.4282
 K6Z  C05  C  CR5   0  -0.205  19.7718  17.4192   -6.4088
 K6Z  C06  C  C     0   0.343  20.2802  16.0775   -6.6990
 K6Z  N07  N  NH2   0  -0.830  19.9941  15.1237   -5.7634
 K6Z  N08  N  N     0  -0.666  20.9039  15.9045   -7.8029
 K6Z  C09  C  CR6   0   0.072  17.7239  19.9298   -4.5745
 K6Z  C11  C  CR16  0  -0.236  15.9246  21.4711   -4.0779
 K6Z  C12  C  CR16  0  -0.269  16.0312  21.1828   -2.7236
 K6Z  C14  C  CR16  0  -0.314  17.8212  19.6493   -3.2091
 K6Z  C16  C  CR6   0   0.362  19.6023  21.7878   -8.0780
 K6Z  C18  C  CR16  0  -0.246  19.8256  21.8709  -10.4765
 K6Z  C19  C  CR16  0  -0.278  20.3684  23.1461  -10.4029
 K6Z  H1   H  HCR6  0   0.259  16.6408  21.0670   -6.0492
 K6Z  H2   H  HCR6  0   0.258  17.0749  20.0331   -1.2407
 K6Z  H4   H  HCR6  0   0.259  20.9312  24.7417   -9.0784
 K6Z  H5   H  HCR6  0   0.266  20.2774  23.5442   -7.0378
 K6Z  H6   H  HCR5  0   0.266  18.5205  17.2208   -4.6625
 K6Z  H7   H  HNH2  0   0.395  19.8533  15.4194   -4.8114
 K6Z  H8   H  HNH2  0   0.393  20.4987  14.2542   -5.8331
 K6Z  H9   H  H     0   0.329  21.2335  14.9486   -7.8999
 K6Z  H10  H  HCR6  0   0.258  15.1803  22.1758   -4.4260
 K6Z  H11  H  HCR6  0   0.257  15.3759  21.6658   -2.0106
 K6Z  H12  H  HCR6  0   0.253  18.5689  18.9482   -2.8583
 K6Z  H14  H  HCR6  0   0.259  19.6856  21.3962  -11.4389
 K6Z  H15  H  HCR6  0   0.254  20.6644  23.6685  -11.3027
 K6Z  N15  N  NH1   0  -0.765  19.2174  21.1649   -6.8975
 K6Z  H3   H  HCR6  0   0.274  18.9686  20.2214   -9.4252
 K6Z  H13  H  HNH1  0   0.411  19.0903  21.7721   -6.1006

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
 K6Z  C19  C18  aromatic  1.388  0.020  1.388
 K6Z  C19  C20  aromatic  1.390  0.020  1.390
 K6Z  C18  C17  aromatic  1.388  0.020  1.388
 K6Z  C20  C21  aromatic  1.385  0.020  1.385
 K6Z  C17  C16  aromatic  1.396  0.020  1.396
 K6Z  C21  C16  aromatic  1.398  0.020  1.398
 K6Z  C16  N15  single    1.389  0.020  1.389
 K6Z  N08  C06  double    1.280  0.020  1.280
 K6Z  S01  C05  aromatic  1.729  0.020  1.729
 K6Z  S01  C02  aromatic  1.733  0.020  1.733
 K6Z  N15  C02  single    1.367  0.020  1.367
 K6Z  C06  C05  single    1.464  0.020  1.464
 K6Z  C06  N07  single    1.366  0.020  1.366
 K6Z  C05  C04  aromatic  1.360  0.020  1.360
 K6Z  C02  C03  aromatic  1.381  0.020  1.381
 K6Z  C04  C03  aromatic  1.421  0.020  1.421
 K6Z  C03  C09  single    1.470  0.020  1.470
 K6Z  C10  C09  aromatic  1.398  0.020  1.398
 K6Z  C10  C11  aromatic  1.387  0.020  1.387
 K6Z  C09  C14  aromatic  1.397  0.020  1.397
 K6Z  C11  C12  aromatic  1.389  0.020  1.389
 K6Z  C14  C13  aromatic  1.387  0.020  1.387
 K6Z  C12  C13  aromatic  1.389  0.020  1.389
 K6Z  C10  H1   single    0.930  0.020  1.080
 K6Z  C13  H2   single    0.930  0.020  1.080
 K6Z  C17  H3   single    0.930  0.020  1.080
 K6Z  C20  H4   single    0.930  0.020  1.080
 K6Z  C21  H5   single    0.930  0.020  1.080
 K6Z  C04  H6   single    0.930  0.020  1.080
 K6Z  N07  H7   single    0.890  0.020  1.040
 K6Z  N07  H8   single    0.890  0.020  1.040
 K6Z  N08  H9   single    0.890  0.020  1.040
 K6Z  C11  H10  single    0.930  0.020  1.080
 K6Z  C12  H11  single    0.930  0.020  1.080
 K6Z  C14  H12  single    0.930  0.020  1.080
 K6Z  N15  H13  single    0.860  0.020  1.020
 K6Z  C18  H14  single    0.930  0.020  1.080
 K6Z  C19  H15  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
 K6Z  H1   C10  C11  119.22  3.000
 K6Z  H1   C10  C09  120.04  3.000
 K6Z  C11  C10  C09  120.72  3.000
 K6Z  H2   C13  C14  119.62  3.000
 K6Z  H2   C13  C12  120.15  3.000
 K6Z  C14  C13  C12  120.23  3.000
 K6Z  H3   C17  C18  119.18  3.000
 K6Z  H3   C17  C16  120.86  3.000
 K6Z  C18  C17  C16  119.93  3.000
 K6Z  H4   C20  C19  120.20  3.000
 K6Z  H4   C20  C21  119.22  3.000
 K6Z  C19  C20  C21  120.58  3.000
 K6Z  H5   C21  C16  119.58  3.000
 K6Z  H5   C21  C20  119.99  3.000
 K6Z  C16  C21  C20  120.43  3.000
 K6Z  C05  S01  C02   91.41  3.000
 K6Z  N15  C02  C03  125.43  3.000
 K6Z  C03  C02  S01  111.91  3.000
 K6Z  N15  C02  S01  122.31  3.000
 K6Z  C09  C03  C04  123.48  3.000
 K6Z  C09  C03  C02  125.24  3.000
 K6Z  C04  C03  C02  111.26  3.000
 K6Z  H6   C04  C05  123.69  3.000
 K6Z  H6   C04  C03  122.11  3.000
 K6Z  C05  C04  C03  114.13  3.000
 K6Z  C06  C05  C04  130.78  3.000
 K6Z  C04  C05  S01  111.28  3.000
 K6Z  C06  C05  S01  117.86  3.000
 K6Z  N08  C06  N07  126.75  3.000
 K6Z  N07  C06  C05  115.56  3.000
 K6Z  N08  C06  C05  117.66  3.000
 K6Z  H8   N07  H7   112.89  3.000
 K6Z  H8   N07  C06  116.75  3.000
 K6Z  H7   N07  C06  118.15  3.000
 K6Z  H9   N08  C06  111.58  3.000
 K6Z  C14  C09  C03  119.93  3.000
 K6Z  C14  C09  C10  118.32  3.000
 K6Z  C03  C09  C10  121.74  3.000
 K6Z  H10  C11  C12  120.10  3.000
 K6Z  H10  C11  C10  119.52  3.000
 K6Z  C12  C11  C10  120.38  3.000
 K6Z  H11  C12  C11  120.22  3.000
 K6Z  H11  C12  C13  120.34  3.000
 K6Z  C11  C12  C13  119.44  3.000
 K6Z  H12  C14  C09  119.63  3.000
 K6Z  H12  C14  C13  119.46  3.000
 K6Z  C09  C14  C13  120.91  3.000
 K6Z  N15  C16  C21  118.40  3.000
 K6Z  N15  C16  C17  122.54  3.000
 K6Z  C21  C16  C17  119.03  3.000
 K6Z  H14  C18  C19  120.05  3.000
 K6Z  H14  C18  C17  118.94  3.000
 K6Z  C19  C18  C17  121.00  3.000
 K6Z  H15  C19  C18  120.44  3.000
 K6Z  H15  C19  C20  120.54  3.000
 K6Z  C18  C19  C20  119.01  3.000
 K6Z  H13  N15  C16  115.84  3.000
 K6Z  H13  N15  C02  115.04  3.000
 K6Z  C16  N15  C02  127.95  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
 K6Z  CONST_03  C13  C14  C09  C10    0.00   0.0  0
 K6Z  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 K6Z  CONST_05  C03  C09  C14  C13  180.00   0.0  0
 K6Z  CONST_06  C20  C19  C18  C17    0.00   0.0  0
 K6Z  CONST_07  C20  C21  C16  C17    0.00   0.0  0
 K6Z  CONST_08  C18  C19  C20  C21    0.00   0.0  0
 K6Z  CONST_09  C18  C17  C16  C21    0.00   0.0  0
 K6Z  CONST_10  C03  C04  C05  S01    0.00   0.0  0
 K6Z  CONST_11  C04  C03  C02  S01    0.00   0.0  0
 K6Z  CONST_12  C09  C03  C02  S01  180.00   0.0  0
 K6Z  CONST_13  C04  C05  S01  C02    0.00   0.0  0
 K6Z  CONST_14  C05  C04  C03  C02    0.00   0.0  0
 K6Z  CONST_16  C05  S01  C02  C03    0.00   0.0  0
 K6Z  CONST_17  C11  C10  C09  C03  180.00   0.0  0
 K6Z  CONST_19  C09  C03  C04  C05  180.00   0.0  0
 K6Z  CONST_20  C12  C11  C10  C09    0.00   0.0  0
 K6Z  CONST_21  C12  C13  C14  C09    0.00   0.0  0
 K6Z  CONST_22  C14  C09  C10  C11    0.00   0.0  0
 K6Z  CONST_23  C14  C13  C12  C11    0.00   0.0  0
 K6Z  CONST_24  C19  C18  C17  C16    0.00   0.0  0
 K6Z  CONST_25  C19  C20  C21  C16    0.00   0.0  0
 K6Z  CONST_26  N15  C16  C21  C20  180.00   0.0  0
 K6Z  CONST_27  C06  C05  S01  C02  180.00   0.0  0
 K6Z  CONST_28  C06  C05  C04  C03  180.00   0.0  0
 K6Z  CONST_29  N15  C02  C03  C04  180.00   0.0  0
 K6Z  CONST_30  N15  C02  S01  C05  180.00   0.0  0
 K6Z  CONST_31  N15  C02  C03  C09    0.00   0.0  0
 K6Z  CONST_32  C18  C17  C16  N15  180.00   0.0  0
 K6Z  CONST_33  H12  C14  C09  C10  180.00   0.0  0
 K6Z  CONST_34  H11  C12  C11  C10  180.00   0.0  0
 K6Z  CONST_35  H10  C11  C12  C13  180.00   0.0  0
 K6Z  CONST_36  H15  C19  C18  C17  180.00   0.0  0
 K6Z  CONST_37  H5   C21  C16  C17  180.00   0.0  0
 K6Z  CONST_38  H14  C18  C19  C20  180.00   0.0  0
 K6Z  CONST_39  H3   C17  C16  C21  180.00   0.0  0
 K6Z  CONST_40  H6   C04  C05  S01  180.00   0.0  0
 K6Z  CONST_41  H1   C10  C09  C03    0.00   0.0  0
 K6Z  CONST_42  H2   C13  C14  C09  180.00   0.0  0
 K6Z  CONST_43  H4   C20  C21  C16  180.00   0.0  0
 K6Z  CONST_44  H9   N08  C06  C05  180.00   0.0  0
 K6Z  CONST_46  H8   N07  C06  C05  180.00   0.0  0
 K6Z  Var_01    C02  N15  C16  C17   32.97  30.0  2
 K6Z  Var_02    C16  N15  C02  S01   20.45  30.0  1
 K6Z  Var_03    N08  C06  C05  S01   -6.33  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
 K6Z  plan-1  S01  0.020
 K6Z  plan-1  C02  0.020
 K6Z  plan-1  C03  0.020
 K6Z  plan-1  C04  0.020
 K6Z  plan-1  C05  0.020
 K6Z  plan-1  C06  0.020
 K6Z  plan-1  C09  0.020
 K6Z  plan-1  H6   0.020
 K6Z  plan-1  N15  0.020
 K6Z  plan-2  C10  0.020
 K6Z  plan-2  C13  0.020
 K6Z  plan-2  C03  0.020
 K6Z  plan-2  C09  0.020
 K6Z  plan-2  C11  0.020
 K6Z  plan-2  C12  0.020
 K6Z  plan-2  C14  0.020
 K6Z  plan-2  H1   0.020
 K6Z  plan-2  H2   0.020
 K6Z  plan-2  H10  0.020
 K6Z  plan-2  H11  0.020
 K6Z  plan-2  H12  0.020
 K6Z  plan-3  C17  0.020
 K6Z  plan-3  C20  0.020
 K6Z  plan-3  C21  0.020
 K6Z  plan-3  C16  0.020
 K6Z  plan-3  C18  0.020
 K6Z  plan-3  C19  0.020
 K6Z  plan-3  H4   0.020
 K6Z  plan-3  H5   0.020
 K6Z  plan-3  H14  0.020
 K6Z  plan-3  H15  0.020
 K6Z  plan-3  N15  0.020
 K6Z  plan-3  H3   0.020
 K6Z  plan-4  C05  0.020
 K6Z  plan-4  C06  0.020
 K6Z  plan-4  N07  0.020
 K6Z  plan-4  N08  0.020
 K6Z  plan-4  H7   0.020
 K6Z  plan-4  H8   0.020
 K6Z  plan-4  H9   0.020

