# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 20:00:02 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(NCc2sccc2)nn1
#
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
 6F4  6F4  N~2~-[(thiophen-2-yl)methyl]-1,3,4-thiadiazole-2,5-diamine  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6F4
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
 6F4  CAB  C  CR15  0  -0.229  -3.2355   0.3532   1.3943
 6F4  CAA  C  CR15  0  -0.183  -4.4700  -0.1688   0.9157
 6F4  CAE  C  CR15  0  -0.467  -4.3749  -0.6494  -0.3530
 6F4  SAD  S  S2    0   0.213  -2.7877  -0.4683  -0.9783
 6F4  CAC  C  CR5   0  -0.183  -2.2307   0.2660   0.4793
 6F4  CAF  C  CH2   0  -0.319  -0.8253   0.7471   0.6066
 6F4  NAG  N  NH1   0  -0.663   0.1019  -0.2954   0.2074
 6F4  CAH  C  CR5   0   0.316   1.4170   0.0222   0.0772
 6F4  SAJ  S  S2    0   0.129   2.6105  -1.2103  -0.2664
 6F4  NAI  N  N     0  -0.327   1.9045   1.2132   0.1244
 6F4  NAL  N  N     0  -0.303   3.2485   1.2578  -0.1035
 6F4  CAK  C  CR5   0   0.278   3.7700   0.0988  -0.3123
 6F4  NAM  N  NH2   0  -0.820   5.0744  -0.1318  -0.6198
 6F4  H1   H  HCR5  0   0.265  -3.1008   0.7804   2.3788
 6F4  H2   H  HCR5  0   0.267  -5.3822  -0.1879   1.4947
 6F4  H3   H  HCR5  0   0.295  -5.1465  -1.1090  -0.9512
 6F4  H4   H  HCH2  0   0.271  -0.6579   1.6108  -0.0396
 6F4  H5   H  HCH2  0   0.257  -0.6564   1.0832   1.6352
 6F4  H6   H  HNH1  0   0.403  -0.0941  -1.2072   0.5929
 6F4  H7   H  HNH2  0   0.402   5.4602  -1.0201  -0.3416
 6F4  H8   H  HNH2  0   0.398   5.6899   0.6385  -0.4052

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
 6F4  SAD  CAC  aromatic  1.725  0.020  1.725
 6F4  SAD  CAE  aromatic  1.716  0.020  1.716
 6F4  SAJ  CAH  aromatic  1.750  0.020  1.750
 6F4  SAJ  CAK  aromatic  1.749  0.020  1.749
 6F4  NAG  CAF  single    1.451  0.020  1.451
 6F4  NAG  CAH  single    1.359  0.020  1.359
 6F4  CAF  CAC  single    1.491  0.020  1.491
 6F4  CAH  NAI  aromatic  1.288  0.020  1.288
 6F4  CAK  NAM  single    1.360  0.020  1.360
 6F4  CAK  NAL  aromatic  1.288  0.020  1.288
 6F4  CAC  CAB  aromatic  1.362  0.020  1.362
 6F4  CAE  CAA  aromatic  1.360  0.020  1.360
 6F4  NAI  NAL  aromatic  1.364  0.020  1.364
 6F4  CAB  CAA  aromatic  1.423  0.020  1.423
 6F4  CAB  H1   single    0.930  0.020  1.080
 6F4  CAA  H2   single    0.930  0.020  1.080
 6F4  CAE  H3   single    0.930  0.020  1.080
 6F4  CAF  H4   single    0.970  0.020  1.090
 6F4  CAF  H5   single    0.970  0.020  1.090
 6F4  NAG  H6   single    0.890  0.020  1.040
 6F4  NAM  H7   single    0.890  0.020  1.040
 6F4  NAM  H8   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
 6F4  H1   CAB  CAC  123.02  3.000
 6F4  H1   CAB  CAA  123.99  3.000
 6F4  CAC  CAB  CAA  112.99  3.000
 6F4  H2   CAA  CAE  123.55  3.000
 6F4  H2   CAA  CAB  123.95  3.000
 6F4  CAE  CAA  CAB  112.50  3.000
 6F4  H3   CAE  SAD  120.29  3.000
 6F4  H3   CAE  CAA  128.14  3.000
 6F4  SAD  CAE  CAA  111.56  3.000
 6F4  CAC  SAD  CAE   92.04  3.000
 6F4  CAF  CAC  SAD  120.93  3.000
 6F4  CAF  CAC  CAB  128.14  3.000
 6F4  SAD  CAC  CAB  110.91  3.000
 6F4  H5   CAF  H4   106.83  3.000
 6F4  H5   CAF  NAG  112.35  3.000
 6F4  H4   CAF  NAG  107.91  3.000
 6F4  H5   CAF  CAC  108.94  3.000
 6F4  H4   CAF  CAC  110.45  3.000
 6F4  NAG  CAF  CAC  110.31  3.000
 6F4  H6   NAG  CAH  115.82  3.000
 6F4  H6   NAG  CAF  114.83  3.000
 6F4  CAH  NAG  CAF  118.47  3.000
 6F4  NAI  CAH  SAJ  113.61  3.000
 6F4  NAI  CAH  NAG  125.37  3.000
 6F4  SAJ  CAH  NAG  120.94  3.000
 6F4  CAK  SAJ  CAH   85.99  3.000
 6F4  NAL  NAI  CAH  113.40  3.000
 6F4  CAK  NAL  NAI  113.37  3.000
 6F4  NAM  CAK  NAL  125.28  3.000
 6F4  NAL  CAK  SAJ  113.63  3.000
 6F4  NAM  CAK  SAJ  120.98  3.000
 6F4  H8   NAM  H7   112.38  3.000
 6F4  H8   NAM  CAK  114.05  3.000
 6F4  H7   NAM  CAK  117.02  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
 6F4  CONST_01  CAE  SAD  CAC  CAB    0.00   0.0  0
 6F4  CONST_02  SAD  CAE  CAA  CAB    0.00   0.0  0
 6F4  CONST_03  CAC  SAD  CAE  CAA    0.00   0.0  0
 6F4  CONST_04  SAD  CAC  CAB  CAA    0.00   0.0  0
 6F4  CONST_05  CAC  CAB  CAA  CAE    0.00   0.0  0
 6F4  CONST_06  NAL  CAK  SAJ  CAH    0.00   0.0  0
 6F4  CONST_07  CAK  NAL  NAI  CAH    0.00   0.0  0
 6F4  CONST_08  NAL  NAI  CAH  SAJ    0.00   0.0  0
 6F4  CONST_09  NAI  NAL  CAK  SAJ    0.00   0.0  0
 6F4  CONST_10  CAK  SAJ  CAH  NAI    0.00   0.0  0
 6F4  CONST_11  CAF  CAC  CAB  CAA  180.00   0.0  0
 6F4  CONST_12  CAF  CAC  SAD  CAE  180.00   0.0  0
 6F4  CONST_13  CAK  SAJ  CAH  NAG  180.00   0.0  0
 6F4  CONST_14  NAL  NAI  CAH  NAG  180.00   0.0  0
 6F4  CONST_15  NAM  CAK  SAJ  CAH  180.00   0.0  0
 6F4  CONST_16  NAM  CAK  NAL  NAI  180.00   0.0  0
 6F4  CONST_17  H3   CAE  CAA  CAB  180.00   0.0  0
 6F4  CONST_18  H1   CAB  CAA  CAE  180.00   0.0  0
 6F4  CONST_19  H2   CAA  CAE  SAD  180.00   0.0  0
 6F4  CONST_20  SAJ  CAH  NAG  CAF  180.00   0.0  0
 6F4  CONST_21  NAI  CAH  NAG  CAF    0.00   0.0  0
 6F4  CONST_24  H8   NAM  CAK  SAJ  180.00   0.0  0
 6F4  Var_01    NAG  CAF  CAC  CAB  131.41  30.0  2
 6F4  Var_02    CAH  NAG  CAF  CAC  170.83  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
 6F4  plan-1  CAB  0.020
 6F4  plan-1  CAA  0.020
 6F4  plan-1  CAE  0.020
 6F4  plan-1  SAD  0.020
 6F4  plan-1  CAC  0.020
 6F4  plan-1  CAF  0.020
 6F4  plan-1  H1   0.020
 6F4  plan-1  H2   0.020
 6F4  plan-1  H3   0.020
 6F4  plan-2  NAG  0.020
 6F4  plan-2  CAH  0.020
 6F4  plan-2  SAJ  0.020
 6F4  plan-2  NAI  0.020
 6F4  plan-2  NAL  0.020
 6F4  plan-2  CAK  0.020
 6F4  plan-2  NAM  0.020
 6F4  plan-3  CAF  0.020
 6F4  plan-3  NAG  0.020
 6F4  plan-3  CAH  0.020
 6F4  plan-3  H6   0.020
 6F4  plan-4  CAK  0.020
 6F4  plan-4  NAM  0.020
 6F4  plan-4  H7   0.020
 6F4  plan-4  H8   0.020

