# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:33:23 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(CCCCc2sc(N)nn2)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
 BP9  BP9  5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)  ligand  28  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BP9
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
 BP9  N26  N  N     0  -0.254  -3.9302  -1.2854   0.8233
 BP9  N27  N  NH2   0  -0.818  -6.5069   0.4192  -0.8247
 BP9  N28  N  N     0  -0.316  -5.1941  -1.1104   0.3735
 BP9  C30  C  CH2   0  -0.510  -1.7004  -0.2491   0.9703
 BP9  C31  C  CR5   0   0.287  -5.3587   0.0278  -0.2305
 BP9  C32  C  CH2   0  -0.428  -0.7492  -0.2600  -0.2255
 BP9  C33  C  CR5   0   0.085  -3.1354  -0.3056   0.5814
 BP9  S35  S  S2    0   0.139  -3.9156   0.9935  -0.2833
 BP9  H1   H  HNH2  0   0.403  -7.3286  -0.1048  -0.5658
 BP9  H2   H  HNH2  0   0.408  -6.6736   1.4047  -0.9416
 BP9  H3   H  HCH2  0   0.266  -1.5077  -1.1130   1.6094
 BP9  H4   H  HCH2  0   0.264  -1.5221   0.6425   1.5778
 BP9  H5   H  HCH2  0   0.241  -0.9461  -1.1444  -0.8378
 BP9  H6   H  HCH2  0   0.232  -0.9379   0.6083  -0.8641
 BP9  C1   C  CH2   0  -0.429   0.7084  -0.2546   0.2140
 BP9  C2   C  CH2   0  -0.510   1.6595  -0.2880  -0.9815
 BP9  C3   C  CR5   0   0.087   3.0946  -0.3428  -0.5930
 BP9  N1   N  N     0  -0.254   3.8943  -1.3153  -0.8483
 BP9  N2   N  N     0  -0.317   5.1587  -1.1380  -0.4004
 BP9  C6   C  CR5   0   0.288   5.3188  -0.0058   0.2160
 BP9  S1   S  S2    0   0.138   3.8703   0.9512   0.2838
 BP9  N3   N  NH2   0  -0.819   6.4659   0.3853   0.8113
 BP9  H7   H  HCH2  0   0.232   0.9000   0.6354   0.8212
 BP9  H8   H  HCH2  0   0.241   0.9020  -1.1172   0.8575
 BP9  H9   H  HCH2  0   0.266   1.4607  -1.1693  -1.5943
 BP9  H10  H  HCH2  0   0.264   1.4873   0.5863  -1.6159
 BP9  H11  H  HNH2  0   0.403   7.2904  -0.1315   0.5472
 BP9  H12  H  HNH2  0   0.409   6.6264   1.3698   0.9446

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
 BP9  N27  C31  single    1.351  0.020  1.351
 BP9  S35  C31  aromatic  1.737  0.020  1.737
 BP9  S35  C33  aromatic  1.745  0.020  1.745
 BP9  C31  N28  aromatic  1.299  0.020  1.299
 BP9  C33  C30  single    1.488  0.020  1.488
 BP9  C33  N26  aromatic  1.285  0.020  1.285
 BP9  N28  N26  aromatic  1.353  0.020  1.353
 BP9  C30  C32  single    1.528  0.020  1.528
 BP9  N27  H1   single    0.890  0.020  1.040
 BP9  N27  H2   single    0.890  0.020  1.040
 BP9  C30  H3   single    0.970  0.020  1.090
 BP9  C30  H4   single    0.970  0.020  1.090
 BP9  C32  H5   single    0.970  0.020  1.090
 BP9  C32  H6   single    0.970  0.020  1.090
 BP9  C32  C1   single    1.522  0.020  1.522
 BP9  C1   C2   single    1.528  0.020  1.528
 BP9  C2   C3   single    1.488  0.020  1.488
 BP9  C3   N1   aromatic  1.285  0.020  1.285
 BP9  N1   N2   aromatic  1.353  0.020  1.353
 BP9  N2   C6   aromatic  1.299  0.020  1.299
 BP9  C6   S1   aromatic  1.737  0.020  1.737
 BP9  S1   C3   aromatic  1.745  0.020  1.745
 BP9  C6   N3   single    1.350  0.020  1.350
 BP9  C1   H7   single    0.970  0.020  1.090
 BP9  C1   H8   single    0.970  0.020  1.090
 BP9  C2   H9   single    0.970  0.020  1.090
 BP9  C2   H10  single    0.970  0.020  1.090
 BP9  N3   H11  single    0.890  0.020  1.040
 BP9  N3   H12  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
 BP9  C33  N26  N28  114.63  3.000
 BP9  H2   N27  H1   113.82  3.000
 BP9  H2   N27  C31  118.40  3.000
 BP9  H1   N27  C31  115.42  3.000
 BP9  C31  N28  N26  112.73  3.000
 BP9  H4   C30  H3   106.93  3.000
 BP9  H4   C30  C33  109.48  3.000
 BP9  H3   C30  C33  107.05  3.000
 BP9  H4   C30  C32  109.82  3.000
 BP9  H3   C30  C32  110.04  3.000
 BP9  C33  C30  C32  113.30  3.000
 BP9  S35  C31  N28  113.33  3.000
 BP9  N28  C31  N27  124.48  3.000
 BP9  S35  C31  N27  122.12  3.000
 BP9  C1   C32  H6   109.32  3.000
 BP9  C1   C32  H5   109.69  3.000
 BP9  H6   C32  H5   106.50  3.000
 BP9  C1   C32  C30  111.72  3.000
 BP9  H6   C32  C30  110.10  3.000
 BP9  H5   C32  C30  109.38  3.000
 BP9  S35  C33  C30  122.18  3.000
 BP9  C30  C33  N26  125.20  3.000
 BP9  S35  C33  N26  112.62  3.000
 BP9  C33  S35  C31   86.70  3.000
 BP9  H8   C1   H7   106.50  3.000
 BP9  H8   C1   C2   109.45  3.000
 BP9  H7   C1   C2   110.06  3.000
 BP9  H8   C1   C32  109.67  3.000
 BP9  H7   C1   C32  109.31  3.000
 BP9  C2   C1   C32  111.71  3.000
 BP9  H10  C2   H9   106.92  3.000
 BP9  H10  C2   C3   109.44  3.000
 BP9  H9   C2   C3   107.01  3.000
 BP9  H10  C2   C1   109.77  3.000
 BP9  H9   C2   C1   110.09  3.000
 BP9  C3   C2   C1   113.38  3.000
 BP9  S1   C3   N1   112.61  3.000
 BP9  S1   C3   C2   122.19  3.000
 BP9  N1   C3   C2   125.20  3.000
 BP9  N2   N1   C3   114.63  3.000
 BP9  C6   N2   N1   112.73  3.000
 BP9  N3   C6   S1   122.11  3.000
 BP9  N3   C6   N2   124.50  3.000
 BP9  S1   C6   N2   113.32  3.000
 BP9  C6   S1   C3    86.70  3.000
 BP9  H12  N3   H11  113.94  3.000
 BP9  H12  N3   C6   118.51  3.000
 BP9  H11  N3   C6   115.51  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
 BP9  CONST_01  C31  S35  C33  N26     0.00   0.0  0
 BP9  CONST_02  S35  C31  N28  N26     0.00   0.0  0
 BP9  CONST_03  C33  S35  C31  N28     0.00   0.0  0
 BP9  CONST_04  S35  C33  N26  N28     0.00   0.0  0
 BP9  CONST_05  C33  N26  N28  C31     0.00   0.0  0
 BP9  CONST_06  C6   N2   N1   C3      0.00   0.0  0
 BP9  CONST_07  N2   C6   S1   C3      0.00   0.0  0
 BP9  CONST_08  C6   S1   C3   N1      0.00   0.0  0
 BP9  CONST_09  S1   C6   N2   N1      0.00   0.0  0
 BP9  CONST_10  S1   C3   N1   N2      0.00   0.0  0
 BP9  CONST_11  N27  C31  N28  N26   180.00   0.0  0
 BP9  CONST_12  C33  S35  C31  N27   180.00   0.0  0
 BP9  CONST_13  C30  C33  N26  N28   180.00   0.0  0
 BP9  CONST_14  C31  S35  C33  C30   180.00   0.0  0
 BP9  CONST_15  N2   N1   C3   C2    180.00   0.0  0
 BP9  CONST_16  C6   S1   C3   C2    180.00   0.0  0
 BP9  CONST_17  N3   C6   S1   C3    180.00   0.0  0
 BP9  CONST_18  N3   C6   N2   N1    180.00   0.0  0
 BP9  Var_01    C32  C30  C33  N26   113.49  30.0  2
 BP9  Var_02    N1   C3   C2   C1    116.16  30.0  2
 BP9  Var_03    C3   C2   C1   C32  -177.52  30.0  3
 BP9  Var_04    C1   C32  C30  C33  -177.83  30.0  3
 BP9  Var_05    C2   C1   C32  C30   179.09  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
 BP9  plan-1  N26  0.020
 BP9  plan-1  N27  0.020
 BP9  plan-1  N28  0.020
 BP9  plan-1  C30  0.020
 BP9  plan-1  C31  0.020
 BP9  plan-1  C33  0.020
 BP9  plan-1  S35  0.020
 BP9  plan-2  C2   0.020
 BP9  plan-2  C3   0.020
 BP9  plan-2  N1   0.020
 BP9  plan-2  N2   0.020
 BP9  plan-2  C6   0.020
 BP9  plan-2  S1   0.020
 BP9  plan-2  N3   0.020
 BP9  plan-3  N27  0.020
 BP9  plan-3  C31  0.020
 BP9  plan-3  H1   0.020
 BP9  plan-3  H2   0.020
 BP9  plan-4  C6   0.020
 BP9  plan-4  N3   0.020
 BP9  plan-4  H11  0.020
 BP9  plan-4  H12  0.020

