# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:44:01 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(CCSCCc2sc(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
 BP0  BP0  5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)  ligand  29  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 OK
;

data_comp_BP0
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
 BP0  S18  S  S2    0  -0.019  -0.0152  -1.7851   0.0873
 BP0  N26  N  N     0  -0.245  -4.5256  -0.3020  -1.4146
 BP0  N28  N  N     0  -0.313  -5.5278   0.6011  -1.3379
 BP0  C30  C  CH2   0  -0.511  -2.6980  -1.3704  -0.1628
 BP0  C31  C  CR5   0   0.289  -5.6144   1.1572  -0.1667
 BP0  C32  C  CH2   0  -0.547  -1.3859  -0.6025  -0.0155
 BP0  C33  C  CR5   0   0.083  -3.8568  -0.4509  -0.3282
 BP0  S35  S  S2    0   0.146  -4.4259   0.5774   0.9599
 BP0  H1   H  HNH2  0   0.404  -7.2417   2.2732  -0.5017
 BP0  H2   H  HNH2  0   0.408  -6.7599   2.2404   1.1150
 BP0  H3   H  HCH2  0   0.281  -2.6611  -2.0086  -1.0471
 BP0  H4   H  HCH2  0   0.280  -2.8520  -2.0183   0.7033
 BP0  H5   H  HCH2  0   0.271  -1.3949   0.0165   0.8841
 BP0  C1   C  CH2   0  -0.549   1.3777  -0.6253   0.1509
 BP0  C2   C  CH2   0  -0.513   2.6815  -1.4180   0.2104
 BP0  C3   C  CR5   0   0.086   3.8707  -0.5274   0.3059
 BP0  N1   N  N     0  -0.247   4.6764  -0.4802   1.3051
 BP0  N2   N  N     0  -0.316   5.6809   0.4146   1.1762
 BP0  C6   C  CR5   0   0.293   5.6375   1.0600   0.0479
 BP0  S1   S  S2    0   0.143   4.3045   0.5885  -0.9625
 BP0  N3   N  NH2   0  -0.817   6.5548   1.9617  -0.3541
 BP0  H6   H  HCH2  0   0.280  -1.2356   0.0520  -0.8757
 BP0  H7   H  HCH2  0   0.271   1.3486   0.0105  -0.7365
 BP0  H8   H  HCH2  0   0.281   1.2820   0.0141   1.0301
 BP0  H9   H  HCH2  0   0.282   2.6898  -2.0660   1.0881
 BP0  H10  H  HCH2  0   0.280   2.7663  -2.0586  -0.6709
 BP0  H11  H  HNH2  0   0.406   7.1669   2.3187   0.3634
 BP0  H12  H  HNH2  0   0.409   6.2936   2.6437  -1.0465
 BP0  N27  N  NH2   0  -0.817  -6.4857   2.1383   0.1520

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
 BP0  N27  C31  single    1.350  0.020  1.350
 BP0  S35  C31  aromatic  1.737  0.020  1.737
 BP0  S35  C33  aromatic  1.744  0.020  1.744
 BP0  C31  N28  aromatic  1.299  0.020  1.299
 BP0  C33  C30  single    1.488  0.020  1.488
 BP0  C33  N26  aromatic  1.284  0.020  1.284
 BP0  N28  N26  aromatic  1.351  0.020  1.351
 BP0  S18  C32  single    1.813  0.020  1.813
 BP0  C30  C32  single    1.527  0.020  1.527
 BP0  N27  H1   single    0.890  0.020  1.040
 BP0  N27  H2   single    0.890  0.020  1.040
 BP0  C30  H3   single    0.970  0.020  1.090
 BP0  C30  H4   single    0.970  0.020  1.090
 BP0  C32  H5   single    0.970  0.020  1.090
 BP0  S18  C1   single    1.814  0.020  1.814
 BP0  C1   C2   single    1.527  0.020  1.527
 BP0  C2   C3   single    1.489  0.020  1.489
 BP0  C3   N1   aromatic  1.284  0.020  1.284
 BP0  N1   N2   aromatic  1.352  0.020  1.352
 BP0  N2   C6   aromatic  1.301  0.020  1.301
 BP0  C6   S1   aromatic  1.738  0.020  1.738
 BP0  S1   C3   aromatic  1.744  0.020  1.744
 BP0  C6   N3   single    1.348  0.020  1.348
 BP0  C32  H6   single    0.970  0.020  1.090
 BP0  C1   H7   single    0.970  0.020  1.090
 BP0  C1   H8   single    0.970  0.020  1.090
 BP0  C2   H9   single    0.970  0.020  1.090
 BP0  C2   H10  single    0.970  0.020  1.090
 BP0  N3   H11  single    0.890  0.020  1.040
 BP0  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
 BP0  C1   S18  C32   99.52  3.000
 BP0  C33  N26  N28  114.56  3.000
 BP0  C31  N28  N26  112.74  3.000
 BP0  H4   C30  H3   107.48  3.000
 BP0  H4   C30  C33  110.16  3.000
 BP0  H3   C30  C33  107.31  3.000
 BP0  H4   C30  C32  110.05  3.000
 BP0  H3   C30  C32  110.07  3.000
 BP0  C33  C30  C32  111.65  3.000
 BP0  S35  C31  N28  113.33  3.000
 BP0  N28  C31  N27  124.52  3.000
 BP0  S35  C31  N27  122.07  3.000
 BP0  H6   C32  H5   108.10  3.000
 BP0  H6   C32  C30  110.11  3.000
 BP0  H5   C32  C30  110.94  3.000
 BP0  H6   C32  S18  109.37  3.000
 BP0  H5   C32  S18  109.22  3.000
 BP0  C30  C32  S18  109.08  3.000
 BP0  S35  C33  C30  122.43  3.000
 BP0  C30  C33  N26  124.82  3.000
 BP0  S35  C33  N26  112.73  3.000
 BP0  C33  S35  C31   86.62  3.000
 BP0  H8   C1   H7   108.13  3.000
 BP0  H8   C1   C2   110.35  3.000
 BP0  H7   C1   C2   110.90  3.000
 BP0  H8   C1   S18  109.60  3.000
 BP0  H7   C1   S18  108.87  3.000
 BP0  C2   C1   S18  108.97  3.000
 BP0  H10  C2   H9   107.45  3.000
 BP0  H10  C2   C3   109.90  3.000
 BP0  H9   C2   C3   107.31  3.000
 BP0  H10  C2   C1   109.83  3.000
 BP0  H9   C2   C1   110.26  3.000
 BP0  C3   C2   C1   111.96  3.000
 BP0  S1   C3   N1   112.72  3.000
 BP0  S1   C3   C2   122.33  3.000
 BP0  N1   C3   C2   124.95  3.000
 BP0  N2   N1   C3   114.60  3.000
 BP0  C6   N2   N1   112.74  3.000
 BP0  N3   C6   S1   122.02  3.000
 BP0  N3   C6   N2   124.61  3.000
 BP0  S1   C6   N2   113.29  3.000
 BP0  C6   S1   C3    86.65  3.000
 BP0  H12  N3   H11  114.03  3.000
 BP0  H12  N3   C6   118.81  3.000
 BP0  H11  N3   C6   115.96  3.000
 BP0  H2   N27  H1   113.73  3.000
 BP0  H2   N27  C31  118.38  3.000
 BP0  H1   N27  C31  115.34  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
 BP0  CONST_01  C31  S35  C33  N26     0.00   0.0  0
 BP0  CONST_02  S35  C31  N28  N26     0.00   0.0  0
 BP0  CONST_03  C33  S35  C31  N28     0.00   0.0  0
 BP0  CONST_04  S35  C33  N26  N28     0.00   0.0  0
 BP0  CONST_05  C33  N26  N28  C31     0.00   0.0  0
 BP0  CONST_06  C6   N2   N1   C3      0.00   0.0  0
 BP0  CONST_07  N2   C6   S1   C3      0.00   0.0  0
 BP0  CONST_08  C6   S1   C3   N1      0.00   0.0  0
 BP0  CONST_09  S1   C6   N2   N1      0.00   0.0  0
 BP0  CONST_10  S1   C3   N1   N2      0.00   0.0  0
 BP0  CONST_11  N27  C31  N28  N26   180.00   0.0  0
 BP0  CONST_12  C33  S35  C31  N27   180.00   0.0  0
 BP0  CONST_13  C30  C33  N26  N28   180.00   0.0  0
 BP0  CONST_14  C31  S35  C33  C30   180.00   0.0  0
 BP0  CONST_15  N2   N1   C3   C2    180.00   0.0  0
 BP0  CONST_16  C6   S1   C3   C2    180.00   0.0  0
 BP0  CONST_17  N3   C6   S1   C3    180.00   0.0  0
 BP0  CONST_18  N3   C6   N2   N1    180.00   0.0  0
 BP0  CONST_19  H1   N27  C31  N28     0.00   0.0  0
 BP0  Var_01    C32  C30  C33  N26   109.92  30.0  2
 BP0  Var_02    N1   C3   C2   C1    115.94  30.0  2
 BP0  Var_03    C33  C30  C32  S18  -176.85  30.0  1
 BP0  Var_04    C3   C2   C1   S18  -178.29  30.0  3
 BP0  Var_05    C2   C1   S18  C32  -178.71  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
 BP0  plan-1  N26  0.020
 BP0  plan-1  N28  0.020
 BP0  plan-1  C30  0.020
 BP0  plan-1  C31  0.020
 BP0  plan-1  C33  0.020
 BP0  plan-1  S35  0.020
 BP0  plan-1  N27  0.020
 BP0  plan-2  C2   0.020
 BP0  plan-2  C3   0.020
 BP0  plan-2  N1   0.020
 BP0  plan-2  N2   0.020
 BP0  plan-2  C6   0.020
 BP0  plan-2  S1   0.020
 BP0  plan-2  N3   0.020
 BP0  plan-3  C6   0.020
 BP0  plan-3  N3   0.020
 BP0  plan-3  H11  0.020
 BP0  plan-3  H12  0.020
 BP0  plan-4  C31  0.020
 BP0  plan-4  H1   0.020
 BP0  plan-4  H2   0.020
 BP0  plan-4  N27  0.020

