# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 19:28:38 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: thiophene-3-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1cscc1
#
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
 TP5  TP5  thiophene-3-carboximidamide  ligand  14  8  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TP5
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
 TP5  C4    C  CR15  0  -0.528   0.4717   0.9913   0.1920
 TP5  S1    S  S2    0   0.234   2.1227   0.5600   0.1210
 TP5  C5    C  CR15  0  -0.466   1.7411  -1.0999  -0.0844
 TP5  C3    C  CR15  0  -0.186   0.3991  -1.3055  -0.0921
 TP5  C1    C  CR5   0   0.127  -0.3446  -0.0978   0.0624
 TP5  C2    C  C     0   0.324  -1.8228  -0.0669   0.0961
 TP5  N2    N  NH2   0  -0.827  -2.3888   1.1707  -0.0211
 TP5  N1    N  N     0  -0.651  -2.4443  -1.1686   0.2805
 TP5  HC4   H  HCR5  0   0.300   0.1949   2.0237   0.3431
 TP5  HC5   H  HCR5  0   0.299   2.5259  -1.8322  -0.1918
 TP5  HC3   H  HCR5  0   0.265  -0.0592  -2.2759  -0.2120
 TP5  HN21  H  HNH2  0   0.395  -1.8961   1.8748  -0.5452
 TP5  HN22  H  HNH2  0   0.391  -3.3884   1.2086  -0.1427
 TP5  HN1   H  H     0   0.325  -3.4510  -1.0279   0.2635

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
 TP5  C4  S1    aromatic  1.708  0.020  1.708
 TP5  C4  C1    aromatic  1.367  0.020  1.367
 TP5  C4  HC4   single    0.930  0.020  1.080
 TP5  S1  C5    aromatic  1.716  0.020  1.716
 TP5  C5  C3    aromatic  1.358  0.020  1.358
 TP5  C5  HC5   single    0.930  0.020  1.080
 TP5  C3  C1    aromatic  1.427  0.020  1.427
 TP5  C3  HC3   single    0.930  0.020  1.080
 TP5  C1  C2    single    1.479  0.020  1.479
 TP5  C2  N2    single    1.366  0.020  1.366
 TP5  C2  N1    double    1.278  0.020  1.278
 TP5  N2  HN21  single    0.890  0.020  1.040
 TP5  N2  HN22  single    0.890  0.020  1.040
 TP5  N1  HN1   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
 TP5  HC4   C4  C1    128.46  3.000
 TP5  HC4   C4  S1    119.69  3.000
 TP5  C1    C4  S1    111.85  3.000
 TP5  C5    S1  C4     91.96  3.000
 TP5  HC5   C5  C3    128.01  3.000
 TP5  HC5   C5  S1    120.45  3.000
 TP5  C3    C5  S1    111.54  3.000
 TP5  HC3   C3  C1    123.47  3.000
 TP5  HC3   C3  C5    123.80  3.000
 TP5  C1    C3  C5    112.73  3.000
 TP5  C2    C1  C3    122.76  3.000
 TP5  C2    C1  C4    125.31  3.000
 TP5  C3    C1  C4    111.92  3.000
 TP5  N1    C2  N2    126.29  3.000
 TP5  N1    C2  C1    118.11  3.000
 TP5  N2    C2  C1    115.54  3.000
 TP5  HN22  N2  HN21  113.36  3.000
 TP5  HN22  N2  C2    117.10  3.000
 TP5  HN21  N2  C2    118.40  3.000
 TP5  HN1   N1  C2    111.09  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
 TP5  CONST_01  C3    C5  S1  C4    0.00   0.0  0
 TP5  CONST_02  C5    C3  C1  C4    0.00   0.0  0
 TP5  CONST_03  C3    C1  C4  S1    0.00   0.0  0
 TP5  CONST_04  C1    C3  C5  S1    0.00   0.0  0
 TP5  CONST_05  C1    C4  S1  C5    0.00   0.0  0
 TP5  CONST_06  C2    C1  C4  S1  180.00   0.0  0
 TP5  CONST_07  C2    C1  C3  C5  180.00   0.0  0
 TP5  CONST_08  HC5   C5  S1  C4  180.00   0.0  0
 TP5  CONST_09  HC3   C3  C1  C4  180.00   0.0  0
 TP5  CONST_10  HC4   C4  S1  C5  180.00   0.0  0
 TP5  CONST_12  HN22  N2  C2  C1  180.00   0.0  0
 TP5  CONST_13  HN1   N1  C2  C1  180.00   0.0  0
 TP5  Var_01    N2    C2  C1  C4   13.69  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
 TP5  plan-1  C4    0.020
 TP5  plan-1  S1    0.020
 TP5  plan-1  C5    0.020
 TP5  plan-1  C3    0.020
 TP5  plan-1  C1    0.020
 TP5  plan-1  C2    0.020
 TP5  plan-1  HC4   0.020
 TP5  plan-1  HC5   0.020
 TP5  plan-1  HC3   0.020
 TP5  plan-2  C1    0.020
 TP5  plan-2  C2    0.020
 TP5  plan-2  N2    0.020
 TP5  plan-2  N1    0.020
 TP5  plan-2  HN21  0.020
 TP5  plan-2  HN22  0.020
 TP5  plan-2  HN1   0.020

