# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:07:21 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(CCCCCc2sc(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
 BP8  BP8  5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)  ligand  31  17  .  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_BP8
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
 BP8  C1   C  CH2   0  -0.423   0.0115  -1.3684  -0.0120
 BP8  C32  C  CH2   0  -0.430  -1.2526  -0.5255  -0.1099
 BP8  C30  C  CH2   0  -0.510  -2.5127  -1.3900  -0.1562
 BP8  C33  C  CR5   0   0.091  -3.7655  -0.6000  -0.2974
 BP8  S35  S  S2    0   0.134  -4.2169   0.6289   0.8577
 BP8  N26  N  N     0  -0.257  -4.6232  -0.7254  -1.2452
 BP8  N28  N  N     0  -0.319  -5.6904   0.1024  -1.1539
 BP8  C31  C  CR5   0   0.290  -5.6348   0.8794  -0.1143
 BP8  N27  N  NH2   0  -0.820  -6.5406   1.8380   0.1725
 BP8  H1   H  HCH2  0   0.224  -0.0512  -2.0162   0.8689
 BP8  H2   H  HCH2  0   0.225   0.0768  -2.0341  -0.8790
 BP8  H3   H  HCH2  0   0.227  -1.3004   0.1529   0.7480
 BP8  H4   H  HCH2  0   0.264  -2.4657  -2.0783  -1.0024
 BP8  H5   H  HCH2  0   0.263  -2.5681  -2.0024   0.7489
 BP8  H6   H  HNH2  0   0.409  -6.6105   2.1705   1.1196
 BP8  H7   H  HNH2  0   0.404  -7.4249   1.7637  -0.3058
 BP8  C2   C  CH2   0  -0.425   1.2720  -0.5187   0.0734
 BP8  C3   C  CH2   0  -0.508   2.5340  -1.3759   0.1876
 BP8  C4   C  CR5   0   0.084   3.7703  -0.5638   0.3451
 BP8  S1   S  S2    0   0.138   4.3821   0.4485  -0.9378
 BP8  C6   C  CR5   0   0.287   5.6433   0.9106   0.1638
 BP8  N2   N  N     0  -0.316   5.5483   0.3359   1.3246
 BP8  N1   N  N     0  -0.254   4.4805  -0.4909   1.4131
 BP8  N3   N  NH2   0  -0.818   6.5773   1.8308  -0.1617
 BP8  H8   H  HCH2  0   0.238  -1.2109   0.1058  -1.0021
 BP8  H9   H  HCH2  0   0.228   1.3389   0.1257  -0.8086
 BP8  H10  H  HCH2  0   0.236   1.2096   0.1466   0.9394
 BP8  H11  H  HCH2  0   0.264   2.4614  -2.0304   1.0584
 BP8  H12  H  HCH2  0   0.263   2.6232  -2.0213  -0.6908
 BP8  H13  H  HNH2  0   0.408   6.8295   1.9328  -1.1307
 BP8  H14  H  HNH2  0   0.402   7.3594   1.8974   0.4714

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
 BP8  N27  C31  single    1.350  0.020  1.350
 BP8  S35  C31  aromatic  1.737  0.020  1.737
 BP8  S35  C33  aromatic  1.746  0.020  1.746
 BP8  C31  N28  aromatic  1.299  0.020  1.299
 BP8  C33  C30  single    1.488  0.020  1.488
 BP8  C33  N26  aromatic  1.284  0.020  1.284
 BP8  N28  N26  aromatic  1.354  0.020  1.354
 BP8  C1   C32  single    1.523  0.020  1.523
 BP8  C30  C32  single    1.529  0.020  1.529
 BP8  C1   H1   single    0.970  0.020  1.090
 BP8  C1   H2   single    0.970  0.020  1.090
 BP8  C32  H3   single    0.970  0.020  1.090
 BP8  C30  H4   single    0.970  0.020  1.090
 BP8  C30  H5   single    0.970  0.020  1.090
 BP8  N27  H6   single    0.890  0.020  1.040
 BP8  N27  H7   single    0.890  0.020  1.040
 BP8  C1   C2   single    1.522  0.020  1.522
 BP8  C2   C3   single    1.530  0.020  1.530
 BP8  C3   C4   single    1.488  0.020  1.488
 BP8  C4   S1   aromatic  1.745  0.020  1.745
 BP8  S1   C6   aromatic  1.737  0.020  1.737
 BP8  C6   N2   aromatic  1.299  0.020  1.299
 BP8  N2   N1   aromatic  1.353  0.020  1.353
 BP8  N1   C4   aromatic  1.285  0.020  1.285
 BP8  C6   N3   single    1.351  0.020  1.351
 BP8  C32  H8   single    0.970  0.020  1.090
 BP8  C2   H9   single    0.970  0.020  1.090
 BP8  C2   H10  single    0.970  0.020  1.090
 BP8  C3   H11  single    0.970  0.020  1.090
 BP8  C3   H12  single    0.970  0.020  1.090
 BP8  N3   H13  single    0.890  0.020  1.040
 BP8  N3   H14  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
 BP8  C2   C1   H2   109.53  3.000
 BP8  C2   C1   H1   109.41  3.000
 BP8  H2   C1   H1   106.30  3.000
 BP8  C2   C1   C32  112.46  3.000
 BP8  H2   C1   C32  109.58  3.000
 BP8  H1   C1   C32  109.36  3.000
 BP8  H8   C32  H3   106.45  3.000
 BP8  H8   C32  C30  109.45  3.000
 BP8  H3   C32  C30  109.77  3.000
 BP8  H8   C32  C1   109.90  3.000
 BP8  H3   C32  C1   109.21  3.000
 BP8  C30  C32  C1   111.91  3.000
 BP8  H5   C30  H4   106.89  3.000
 BP8  H5   C30  C33  109.45  3.000
 BP8  H4   C30  C33  107.31  3.000
 BP8  H5   C30  C32  109.46  3.000
 BP8  H4   C30  C32  110.15  3.000
 BP8  C33  C30  C32  113.37  3.000
 BP8  N26  C33  S35  112.60  3.000
 BP8  N26  C33  C30  125.48  3.000
 BP8  S35  C33  C30  121.92  3.000
 BP8  C31  S35  C33   86.70  3.000
 BP8  N28  N26  C33  114.65  3.000
 BP8  C31  N28  N26  112.71  3.000
 BP8  N27  C31  N28  124.48  3.000
 BP8  N28  C31  S35  113.35  3.000
 BP8  N27  C31  S35  122.09  3.000
 BP8  H7   N27  H6   114.21  3.000
 BP8  H7   N27  C31  115.82  3.000
 BP8  H6   N27  C31  118.78  3.000
 BP8  H10  C2   H9   106.46  3.000
 BP8  H10  C2   C3   109.20  3.000
 BP8  H9   C2   C3   109.85  3.000
 BP8  H10  C2   C1   109.68  3.000
 BP8  H9   C2   C1   109.51  3.000
 BP8  C3   C2   C1   111.99  3.000
 BP8  H12  C3   H11  107.00  3.000
 BP8  H12  C3   C4   109.84  3.000
 BP8  H11  C3   C4   107.34  3.000
 BP8  H12  C3   C2   109.76  3.000
 BP8  H11  C3   C2   109.91  3.000
 BP8  C4   C3   C2   112.80  3.000
 BP8  N1   C4   S1   112.61  3.000
 BP8  N1   C4   C3   125.34  3.000
 BP8  S1   C4   C3   122.02  3.000
 BP8  C6   S1   C4    86.71  3.000
 BP8  N3   C6   N2   124.56  3.000
 BP8  N3   C6   S1   122.03  3.000
 BP8  N2   C6   S1   113.33  3.000
 BP8  N1   N2   C6   112.74  3.000
 BP8  N2   N1   C4   114.61  3.000
 BP8  H14  N3   H13  113.80  3.000
 BP8  H14  N3   C6   115.46  3.000
 BP8  H13  N3   C6   118.31  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
 BP8  CONST_01  N28  C31  S35  C33     0.00   0.0  0
 BP8  CONST_02  C31  N28  N26  C33     0.00   0.0  0
 BP8  CONST_03  N26  N28  C31  S35     0.00   0.0  0
 BP8  CONST_04  N28  N26  C33  S35     0.00   0.0  0
 BP8  CONST_05  C31  S35  C33  N26     0.00   0.0  0
 BP8  CONST_06  N2   C6   S1   C4      0.00   0.0  0
 BP8  CONST_07  C6   N2   N1   C4      0.00   0.0  0
 BP8  CONST_08  N2   N1   C4   S1      0.00   0.0  0
 BP8  CONST_09  N1   N2   C6   S1      0.00   0.0  0
 BP8  CONST_10  N1   C4   S1   C6      0.00   0.0  0
 BP8  CONST_11  C31  S35  C33  C30   180.00   0.0  0
 BP8  CONST_12  N28  N26  C33  C30   180.00   0.0  0
 BP8  CONST_13  N27  C31  S35  C33   180.00   0.0  0
 BP8  CONST_14  N27  C31  N28  N26   180.00   0.0  0
 BP8  CONST_15  C6   S1   C4   C3    180.00   0.0  0
 BP8  CONST_16  N2   N1   C4   C3    180.00   0.0  0
 BP8  CONST_17  N3   C6   S1   C4    180.00   0.0  0
 BP8  CONST_18  N3   C6   N2   N1    180.00   0.0  0
 BP8  CONST_20  H7   N27  C31  S35   180.00   0.0  0
 BP8  CONST_22  H14  N3   C6   S1    180.00   0.0  0
 BP8  Var_01    S35  C33  C30  C32   -57.85  30.0  1
 BP8  Var_02    S1   C4   C3   C2    -67.73  30.0  2
 BP8  Var_03    C33  C30  C32  C1   -178.09  30.0  1
 BP8  Var_04    C4   C3   C2   C1   -176.94  30.0  3
 BP8  Var_05    C3   C2   C1   C32   179.34  30.0  3
 BP8  Var_06    C2   C1   C32  C30  -178.43  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
 BP8  plan-1  C30  0.020
 BP8  plan-1  C33  0.020
 BP8  plan-1  S35  0.020
 BP8  plan-1  N26  0.020
 BP8  plan-1  N28  0.020
 BP8  plan-1  C31  0.020
 BP8  plan-1  N27  0.020
 BP8  plan-2  C3   0.020
 BP8  plan-2  C4   0.020
 BP8  plan-2  S1   0.020
 BP8  plan-2  C6   0.020
 BP8  plan-2  N2   0.020
 BP8  plan-2  N1   0.020
 BP8  plan-2  N3   0.020
 BP8  plan-3  C31  0.020
 BP8  plan-3  N27  0.020
 BP8  plan-3  H6   0.020
 BP8  plan-3  H7   0.020
 BP8  plan-4  C6   0.020
 BP8  plan-4  N3   0.020
 BP8  plan-4  H13  0.020
 BP8  plan-4  H14  0.020

