# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 12:51:31 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)c2sccc2
#
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
 6N6  6N6  5-thiophen-2-yl-1,3,4-thiadiazol-2-amine  ligand  16  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6N6
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
 6N6  C1    C  CR15  0  -0.166   3.3104  -1.0863   0.0051
 6N6  C2    C  CR15  0  -0.208   1.9489  -1.4753   0.0176
 6N6  C3    C  CR5   0  -0.196   1.0963  -0.4051  -0.0261
 6N6  S4    S  S2    0   0.239   1.9688   1.0806  -0.0868
 6N6  C5    C  CR15  0  -0.460   3.4722   0.2659  -0.0468
 6N6  C6    C  CR5   0   0.038  -0.3485  -0.4361  -0.0364
 6N6  N7    N  N     0  -0.259  -1.0535  -1.5034  -0.1983
 6N6  N8    N  N     0  -0.301  -2.3832  -1.3006  -0.1643
 6N6  C9    C  CR5   0   0.298  -2.7017  -0.0526   0.0256
 6N6  S10   S  S2    0   0.161  -1.3224   0.9932   0.1914
 6N6  N11   N  NH2   0  -0.821  -3.9605   0.4046   0.1470
 6N6  H1    H  HCR5  0   0.275   4.1349  -1.7830   0.0390
 6N6  H2    H  HCR5  0   0.272   1.6112  -2.5003   0.0661
 6N6  H5    H  HCR5  0   0.305   4.3924   0.8287  -0.0646
 6N6  HN11  H  HNH2  0   0.409  -4.6935  -0.2184  -0.1536
 6N6  HN1A  H  HNH2  0   0.414  -4.1470   1.3809  -0.0082

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
 6N6  C1   C2    aromatic  1.416  0.020  1.416
 6N6  C1   C5    aromatic  1.363  0.020  1.363
 6N6  C2   C3    aromatic  1.369  0.020  1.369
 6N6  C3   S4    aromatic  1.724  0.020  1.724
 6N6  C3   C6    single    1.445  0.020  1.445
 6N6  S4   C5    aromatic  1.710  0.020  1.710
 6N6  C6   N7    aromatic  1.289  0.020  1.289
 6N6  C6   S10   aromatic  1.744  0.020  1.744
 6N6  N7   N8    aromatic  1.346  0.020  1.346
 6N6  N8   C9    aromatic  1.302  0.020  1.302
 6N6  C9   S10   aromatic  1.739  0.020  1.739
 6N6  C9   N11   single    1.345  0.020  1.345
 6N6  C1   H1    single    0.930  0.020  1.080
 6N6  C2   H2    single    0.930  0.020  1.080
 6N6  C5   H5    single    0.930  0.020  1.080
 6N6  N11  HN11  single    0.890  0.020  1.040
 6N6  N11  HN1A  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
 6N6  H1    C1   C5    123.41  3.000
 6N6  H1    C1   C2    123.82  3.000
 6N6  C5    C1   C2    112.77  3.000
 6N6  H2    C2   C3    123.26  3.000
 6N6  H2    C2   C1    124.17  3.000
 6N6  C3    C2   C1    112.57  3.000
 6N6  C6    C3   S4    121.62  3.000
 6N6  C6    C3   C2    127.31  3.000
 6N6  S4    C3   C2    111.07  3.000
 6N6  C5    S4   C3     91.92  3.000
 6N6  H5    C5   S4    120.05  3.000
 6N6  H5    C5   C1    128.29  3.000
 6N6  S4    C5   C1    111.66  3.000
 6N6  S10   C6   N7    112.91  3.000
 6N6  S10   C6   C3    122.66  3.000
 6N6  N7    C6   C3    124.43  3.000
 6N6  N8    N7   C6    114.36  3.000
 6N6  C9    N8   N7    112.95  3.000
 6N6  N11   C9   S10   121.97  3.000
 6N6  N11   C9   N8    124.61  3.000
 6N6  S10   C9   N8    113.35  3.000
 6N6  C9    S10  C6     86.42  3.000
 6N6  HN1A  N11  HN11  114.78  3.000
 6N6  HN1A  N11  C9    119.31  3.000
 6N6  HN11  N11  C9    116.34  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
 6N6  CONST_01  S4   C3   C2   C1    0.00  0.0  0
 6N6  CONST_02  C6   C3   C2   C1  180.00  0.0  0
 6N6  CONST_03  C3   S4   C5   C1    0.00  0.0  0
 6N6  CONST_04  S4   C5   C1   C2    0.00  0.0  0
 6N6  CONST_05  C5   S4   C3   C2    0.00  0.0  0
 6N6  CONST_06  N7   C6   C3   C2    0.00  0.0  0
 6N6  CONST_07  S10  C6   C3   C2  180.00  0.0  0
 6N6  CONST_08  C5   C1   C2   C3    0.00  0.0  0
 6N6  CONST_09  N8   N7   C6   C3  180.00  0.0  0
 6N6  CONST_10  C9   S10  C6   C3  180.00  0.0  0
 6N6  CONST_11  N7   C6   C3   S4  180.00  0.0  0
 6N6  CONST_12  S10  C6   C3   S4    0.00  0.0  0
 6N6  CONST_13  C6   C3   S4   C5  180.00  0.0  0
 6N6  CONST_14  C9   N8   N7   C6    0.00  0.0  0
 6N6  CONST_15  N8   C9   S10  C6    0.00  0.0  0
 6N6  CONST_16  C9   S10  C6   N7    0.00  0.0  0
 6N6  CONST_17  S10  C9   N8   N7    0.00  0.0  0
 6N6  CONST_18  S10  C6   N7   N8    0.00  0.0  0
 6N6  CONST_19  N11  C9   S10  C6  180.00  0.0  0
 6N6  CONST_20  N11  C9   N8   N7  180.00  0.0  0
 6N6  CONST_21  H5   C5   C1   C2  180.00  0.0  0
 6N6  CONST_22  H1   C1   C2   C3  180.00  0.0  0
 6N6  CONST_23  H2   C2   C3   S4  180.00  0.0  0

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
 6N6  plan-1  C1    0.020
 6N6  plan-1  C2    0.020
 6N6  plan-1  C3    0.020
 6N6  plan-1  S4    0.020
 6N6  plan-1  C5    0.020
 6N6  plan-1  C6    0.020
 6N6  plan-1  H1    0.020
 6N6  plan-1  H2    0.020
 6N6  plan-1  H5    0.020
 6N6  plan-2  C3    0.020
 6N6  plan-2  C6    0.020
 6N6  plan-2  N7    0.020
 6N6  plan-2  N8    0.020
 6N6  plan-2  C9    0.020
 6N6  plan-2  S10   0.020
 6N6  plan-2  N11   0.020
 6N6  plan-3  C9    0.020
 6N6  plan-3  N11   0.020
 6N6  plan-3  HN11  0.020
 6N6  plan-3  HN1A  0.020

