# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:12:48 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: [azanyl(thiophen-3-yl)methylidene]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=[NH2+])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
 8M2  8M2  '[azanyl(thiophen-3-yl)methylidene]azanium'  ligand  15  8  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8M2
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
 8M2  C4    C  CR15  0  -0.485   0.5381  -0.9663   0.1740
 8M2  S1    S  S2    0   0.292   2.1596  -0.4741   0.0810
 8M2  C5    C  CR15  0  -0.458   1.7222   1.1437  -0.2778
 8M2  C3    C  CR15  0  -0.179   0.3747   1.3036  -0.3152
 8M2  C1    C  CR5   0   0.072  -0.3134   0.0815  -0.0575
 8M2  C2    C  C     0   0.590  -1.7668  -0.0472  -0.0197
 8M2  N2    N  NH2   0  -0.769  -2.3239  -1.1858  -0.3559
 8M2  N1    N  NC2   1  -0.769  -2.4870   0.9839   0.3519
 8M2  HC4   H  HCR5  0   0.326   0.2895  -1.9872   0.4239
 8M2  HC5   H  HCR5  0   0.315   2.4814   1.8896  -0.4527
 8M2  HC3   H  HCR5  0   0.292  -0.1057   2.2431  -0.5476
 8M2  HN21  H  HNH2  0   0.447  -1.7809  -1.9234  -0.7738
 8M2  HN22  H  HNH2  0   0.439  -3.3187  -1.3373  -0.2828
 8M2  HN1   H  HNC2  0   0.440  -3.4956   0.9602   0.3533
 8M2  H1    H  HNC2  0   0.447  -2.0516   1.8088   0.7309

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
 8M2  C3  C5    aromatic  1.357  0.020  1.357
 8M2  C3  C1    aromatic  1.426  0.020  1.426
 8M2  C5  S1    aromatic  1.714  0.020  1.714
 8M2  N1  C2    double    1.312  0.020  1.312
 8M2  C2  N2    single    1.311  0.020  1.311
 8M2  C2  C1    single    1.460  0.020  1.460
 8M2  C1  C4    aromatic  1.370  0.020  1.370
 8M2  S1  C4    aromatic  1.697  0.020  1.697
 8M2  C4  HC4   single    0.930  0.020  1.080
 8M2  C5  HC5   single    0.930  0.020  1.080
 8M2  C3  HC3   single    0.930  0.020  1.080
 8M2  N2  HN21  single    0.860  0.020  1.020
 8M2  N2  HN22  single    0.860  0.020  1.020
 8M2  N1  HN1   single    0.860  0.020  1.020
 8M2  N1  H1    single    0.860  0.020  1.020

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
 8M2  HC4   C4  C1    128.24  3.000
 8M2  HC4   C4  S1    120.45  3.000
 8M2  C1    C4  S1    111.28  3.000
 8M2  C5    S1  C4     92.37  3.000
 8M2  HC5   C5  C3    127.80  3.000
 8M2  HC5   C5  S1    120.47  3.000
 8M2  C3    C5  S1    111.73  3.000
 8M2  HC3   C3  C1    124.72  3.000
 8M2  HC3   C3  C5    123.34  3.000
 8M2  C1    C3  C5    111.91  3.000
 8M2  C2    C1  C3    124.11  3.000
 8M2  C2    C1  C4    123.17  3.000
 8M2  C3    C1  C4    112.71  3.000
 8M2  N1    C2  N2    121.47  3.000
 8M2  N2    C2  C1    119.54  3.000
 8M2  N1    C2  C1    119.00  3.000
 8M2  HN22  N2  HN21  116.87  3.000
 8M2  HN22  N2  C2    122.05  3.000
 8M2  HN21  N2  C2    120.89  3.000
 8M2  H1    N1  HN1   116.81  3.000
 8M2  H1    N1  C2    120.89  3.000
 8M2  HN1   N1  C2    122.06  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
 8M2  CONST_01  C5    C3  C1  C4    0.00   0.0  0
 8M2  CONST_02  C3    C5  S1  C4    0.00   0.0  0
 8M2  CONST_03  C1    C3  C5  S1    0.00   0.0  0
 8M2  CONST_04  C3    C1  C4  S1    0.00   0.0  0
 8M2  CONST_05  C1    C4  S1  C5    0.00   0.0  0
 8M2  CONST_06  C2    C1  C4  S1  180.00   0.0  0
 8M2  CONST_07  C2    C1  C3  C5  180.00   0.0  0
 8M2  CONST_08  HC3   C3  C1  C4  180.00   0.0  0
 8M2  CONST_09  HC5   C5  S1  C4  180.00   0.0  0
 8M2  CONST_10  HC4   C4  S1  C5  180.00   0.0  0
 8M2  CONST_11  HN1   N1  C2  C1  180.00   0.0  0
 8M2  CONST_12  H1    N1  C2  C1    0.00   0.0  0
 8M2  CONST_13  HN21  N2  C2  C1    0.00   0.0  0
 8M2  CONST_14  HN22  N2  C2  C1  180.00   0.0  0
 8M2  Var_01    N1    C2  C1  C4  149.32  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
 8M2  plan-1  C4    0.020
 8M2  plan-1  S1    0.020
 8M2  plan-1  C5    0.020
 8M2  plan-1  C3    0.020
 8M2  plan-1  C1    0.020
 8M2  plan-1  C2    0.020
 8M2  plan-1  HC4   0.020
 8M2  plan-1  HC5   0.020
 8M2  plan-1  HC3   0.020
 8M2  plan-2  C1    0.020
 8M2  plan-2  C2    0.020
 8M2  plan-2  N2    0.020
 8M2  plan-2  N1    0.020
 8M2  plan-2  HN21  0.020
 8M2  plan-2  HN22  0.020
 8M2  plan-2  HN1   0.020
 8M2  plan-2  H1    0.020

