# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 06:46:28 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-azanyl-4-phenyl-thiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1sc(N)c(c1)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
 K48  K48  5-azanyl-4-phenyl-thiophene-2-carboximidamide  ligand  26  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 PERFECT
;

data_comp_K48
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
 K48  C1    C  C     0   0.324  20.5371  16.2217   -6.4815
 K48  C2    C  CR5   0  -0.224  20.0913  17.6168   -6.4269
 K48  C3    C  CR15  0  -0.218  20.2671  18.5846   -7.3659
 K48  C4    C  CR5   0   0.088  19.7807  19.8659   -6.9912
 K48  C5    C  CR6   0   0.094  19.8616  21.0567   -7.8521
 K48  C6    C  CR16  0  -0.332  20.3366  22.2766   -7.3641
 K48  C7    C  CR16  0  -0.239  20.4108  23.3918   -8.1869
 K48  N1    N  N     0  -0.653  21.4667  15.9050   -7.3002
 K48  N2    N  NH2   0  -0.830  19.9274  15.3872   -5.5781
 K48  C8    C  CR16  0  -0.268  20.0261  23.3058   -9.5182
 K48  C9    C  CR16  0  -0.238  19.5674  22.0944  -10.0199
 K48  C10   C  CR16  0  -0.308  19.4816  20.9831   -9.1941
 K48  C11   C  CR5   0  -0.011  19.2104  19.8451   -5.7335
 K48  S1    S  S2    0   0.201  19.2946  18.2705   -5.0267
 K48  H1    H  HCR5  0   0.260  20.7584  18.3900   -8.3097
 K48  H2    H  HCR6  0   0.258  20.6808  22.3527   -6.3391
 K48  H3    H  HCR6  0   0.258  20.7821  24.3267   -7.7878
 K48  H4    H  H     0   0.324  21.6384  14.9034   -7.2859
 K48  H6    H  HNH2  0   0.391  18.9530  15.5494   -5.3756
 K48  H8    H  HNH2  0   0.397  18.5620  20.8303   -4.0749
 K48  H7    H  HNH2  0   0.396  18.6592  21.7677   -5.4544
 K48  H9    H  HCR6  0   0.257  20.0865  24.1736  -10.1618
 K48  H10   H  HCR6  0   0.258  19.2670  22.0153  -11.0568
 K48  H11   H  HCR6  0   0.252  19.1060  20.0483   -9.5920
 K48  H082  H  HNH2  0   0.391  20.1445  14.4057   -5.6576
 K48  N3    N  NH2   0  -0.827  18.5374  20.8394   -5.0821

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
 K48  C9   C8    aromatic  1.389  0.020  1.389
 K48  C9   C10   aromatic  1.387  0.020  1.387
 K48  C8   C7    aromatic  1.388  0.020  1.388
 K48  C10  C5    aromatic  1.397  0.020  1.397
 K48  C7   C6    aromatic  1.388  0.020  1.388
 K48  C5   C6    aromatic  1.397  0.020  1.397
 K48  C5   C4    single    1.472  0.020  1.472
 K48  N1   C1    double    1.279  0.020  1.279
 K48  C3   C4    aromatic  1.421  0.020  1.421
 K48  C3   C2    aromatic  1.360  0.020  1.360
 K48  C4   C11   aromatic  1.381  0.020  1.381
 K48  C1   C2    single    1.466  0.020  1.466
 K48  C1   N2    single    1.373  0.020  1.373
 K48  C2   S1    aromatic  1.739  0.020  1.739
 K48  C11  S1    aromatic  1.728  0.020  1.728
 K48  C11  N3    single    1.366  0.020  1.366
 K48  C3   H1    single    0.930  0.020  1.080
 K48  C6   H2    single    0.930  0.020  1.080
 K48  C7   H3    single    0.930  0.020  1.080
 K48  N1   H4    single    0.890  0.020  1.040
 K48  N2   H6    single    0.890  0.020  1.040
 K48  N3   H8    single    0.890  0.020  1.040
 K48  N3   H7    single    0.890  0.020  1.040
 K48  C8   H9    single    0.930  0.020  1.080
 K48  C9   H10   single    0.930  0.020  1.080
 K48  C10  H11   single    0.930  0.020  1.080
 K48  N2   H082  single    0.890  0.020  1.040

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
 K48  N2    C1   N1   126.43  3.000
 K48  N2    C1   C2   114.78  3.000
 K48  N1    C1   C2   118.73  3.000
 K48  S1    C2   C3   110.35  3.000
 K48  S1    C2   C1   121.82  3.000
 K48  C3    C2   C1   127.77  3.000
 K48  H1    C3   C4   123.22  3.000
 K48  H1    C3   C2   122.22  3.000
 K48  C4    C3   C2   114.55  3.000
 K48  C11   C4   C5   124.59  3.000
 K48  C11   C4   C3   111.59  3.000
 K48  C5    C4   C3   123.82  3.000
 K48  C10   C5   C6   118.30  3.000
 K48  C6    C5   C4   121.39  3.000
 K48  C10   C5   C4   120.30  3.000
 K48  H2    C6   C7   119.16  3.000
 K48  H2    C6   C5   119.98  3.000
 K48  C7    C6   C5   120.84  3.000
 K48  H3    C7   C8   120.14  3.000
 K48  H3    C7   C6   119.59  3.000
 K48  C8    C7   C6   120.26  3.000
 K48  H4    N1   C1   110.97  3.000
 K48  H082  N2   H6   112.36  3.000
 K48  H082  N2   C1   116.37  3.000
 K48  H6    N2   C1   117.62  3.000
 K48  H9    C8   C9   120.20  3.000
 K48  H9    C8   C7   120.34  3.000
 K48  C9    C8   C7   119.46  3.000
 K48  H10   C9   C10  119.64  3.000
 K48  H10   C9   C8   120.08  3.000
 K48  C10   C9   C8   120.27  3.000
 K48  H11   C10  C9   119.62  3.000
 K48  H11   C10  C5   119.52  3.000
 K48  C9    C10  C5   120.86  3.000
 K48  S1    C11  N3   119.49  3.000
 K48  N3    C11  C4   128.81  3.000
 K48  S1    C11  C4   111.48  3.000
 K48  C11   S1   C2    92.04  3.000
 K48  H7    N3   H8   112.01  3.000
 K48  H7    N3   C11  115.77  3.000
 K48  H8    N3   C11  117.26  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
 K48  CONST_01  C5    C4   C3   C2  180.00   0.0  0
 K48  CONST_02  C11   C4   C3   C2    0.00   0.0  0
 K48  CONST_03  C4    C11  S1   C2    0.00   0.0  0
 K48  CONST_06  S1    C11  C4   C3    0.00   0.0  0
 K48  CONST_07  C11   S1   C2   C3    0.00   0.0  0
 K48  CONST_08  C9    C10  C5   C4  180.00   0.0  0
 K48  CONST_09  C7    C6   C5   C4  180.00   0.0  0
 K48  CONST_10  S1    C2   C3   C4    0.00   0.0  0
 K48  CONST_11  C8    C9   C10  C5    0.00   0.0  0
 K48  CONST_12  C8    C7   C6   C5    0.00   0.0  0
 K48  CONST_13  S1    C11  C4   C5  180.00   0.0  0
 K48  CONST_14  C9    C8   C7   C6    0.00   0.0  0
 K48  CONST_15  C9    C10  C5   C6    0.00   0.0  0
 K48  CONST_17  C10   C9   C8   C7    0.00   0.0  0
 K48  CONST_18  C10   C5   C6   C7    0.00   0.0  0
 K48  CONST_20  C4    C3   C2   C1  180.00   0.0  0
 K48  CONST_21  C11   S1   C2   C1  180.00   0.0  0
 K48  CONST_22  N3    C11  S1   C2  180.00   0.0  0
 K48  CONST_23  N3    C11  C4   C3  180.00   0.0  0
 K48  CONST_24  N3    C11  C4   C5    0.00   0.0  0
 K48  CONST_25  H11   C10  C5   C4    0.00   0.0  0
 K48  CONST_26  H2    C6   C5   C4    0.00   0.0  0
 K48  CONST_27  H10   C9   C10  C5  180.00   0.0  0
 K48  CONST_28  H3    C7   C6   C5  180.00   0.0  0
 K48  CONST_29  H1    C3   C4   C5    0.00   0.0  0
 K48  CONST_30  H9    C8   C7   C6  180.00   0.0  0
 K48  CONST_33  H4    N1   C1   C2  180.00   0.0  0
 K48  CONST_35  H082  N2   C1   C2  180.00   0.0  0
 K48  Var_01    N1    C1   C2   C3   19.28  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
 K48  plan-1  C1    0.020
 K48  plan-1  C2    0.020
 K48  plan-1  C3    0.020
 K48  plan-1  C4    0.020
 K48  plan-1  C5    0.020
 K48  plan-1  C11   0.020
 K48  plan-1  S1    0.020
 K48  plan-1  H1    0.020
 K48  plan-1  N3    0.020
 K48  plan-2  C4    0.020
 K48  plan-2  C5    0.020
 K48  plan-2  C6    0.020
 K48  plan-2  C7    0.020
 K48  plan-2  C8    0.020
 K48  plan-2  C9    0.020
 K48  plan-2  C10   0.020
 K48  plan-2  H2    0.020
 K48  plan-2  H3    0.020
 K48  plan-2  H9    0.020
 K48  plan-2  H10   0.020
 K48  plan-2  H11   0.020
 K48  plan-3  C11   0.020
 K48  plan-3  H8    0.020
 K48  plan-3  H7    0.020
 K48  plan-3  N3    0.020
 K48  plan-4  C1    0.020
 K48  plan-4  C2    0.020
 K48  plan-4  N1    0.020
 K48  plan-4  N2    0.020
 K48  plan-4  H4    0.020
 K48  plan-4  H6    0.020
 K48  plan-4  H082  0.020

