# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 09:25:42 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 1,3-benzothiazole-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(N)ccc2n1
#
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
 01U  01U  1,3-benzothiazole-2,6-diamine  ligand  18  11  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_01U
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
 01U  N25   N  NH2   0  -0.861   3.7907   0.6990  -0.1253
 01U  C26   C  CR6   0   0.288   2.5054   0.1887  -0.0608
 01U  C31   C  CR16  0  -0.359   1.3967   1.0383  -0.0761
 01U  C30   C  CR56  0  -0.223   0.1309   0.4758  -0.0756
 01U  S34   S  S2    0   0.150  -1.4069   1.2910  -0.0942
 01U  C33   C  CR5   0   0.262  -2.1973  -0.2894  -0.0641
 01U  N35   N  NH2   0  -0.821  -3.5456  -0.3503  -0.1189
 01U  N32   N  N     0  -0.454  -1.4090  -1.3071  -0.0458
 01U  C29   C  CR56  0   0.319  -0.0890  -0.9089  -0.0536
 01U  C28   C  CR16  0  -0.317   1.0240  -1.7446  -0.0333
 01U  C27   C  CR16  0  -0.325   2.2955  -1.2011  -0.0379
 01U  H25   H  HNH2  0   0.376   3.8908   1.6498   0.1932
 01U  H31   H  HCR6  0   0.269   1.5292   2.1133  -0.0901
 01U  H351  H  HNH2  0   0.405  -4.0805   0.4459   0.1859
 01U  H352  H  HNH2  0   0.402  -3.9573  -1.2397   0.1165
 01U  H28   H  HCR6  0   0.255   0.8929  -2.8191  -0.0129
 01U  H27   H  HCR6  0   0.258   3.1533  -1.8625  -0.0243
 01U  H2    H  HNH2  0   0.376   4.5021   0.1081   0.2753

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
 01U  N25  C26   single    1.384  0.020  1.384
 01U  N25  H25   single    0.890  0.020  1.040
 01U  C26  C31   aromatic  1.397  0.020  1.397
 01U  C26  C27   aromatic  1.406  0.020  1.406
 01U  C31  C30   aromatic  1.385  0.020  1.385
 01U  C31  H31   single    0.930  0.020  1.080
 01U  C30  S34   aromatic  1.741  0.020  1.741
 01U  C30  C29   aromatic  1.402  0.020  1.402
 01U  S34  C33   aromatic  1.767  0.020  1.767
 01U  C33  N35   single    1.351  0.020  1.351
 01U  C33  N32   aromatic  1.287  0.020  1.287
 01U  N35  H351  single    0.890  0.020  1.040
 01U  N35  H352  single    0.890  0.020  1.040
 01U  N32  C29   aromatic  1.379  0.020  1.379
 01U  C29  C28   aromatic  1.392  0.020  1.392
 01U  C28  C27   aromatic  1.383  0.020  1.383
 01U  C28  H28   single    0.930  0.020  1.080
 01U  C27  H27   single    0.930  0.020  1.080
 01U  N25  H2    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
 01U  H2    N25  H25   110.94  3.000
 01U  H2    N25  C26   114.88  3.000
 01U  H25   N25  C26   115.17  3.000
 01U  C27   C26  C31   118.88  3.000
 01U  C27   C26  N25   120.25  3.000
 01U  C31   C26  N25   120.81  3.000
 01U  H31   C31  C30   120.98  3.000
 01U  H31   C31  C26   120.44  3.000
 01U  C30   C31  C26   118.58  3.000
 01U  C29   C30  S34   108.91  3.000
 01U  C29   C30  C31   122.98  3.000
 01U  S34   C30  C31   128.11  3.000
 01U  C33   S34  C30    88.64  3.000
 01U  N32   C33  N35   125.17  3.000
 01U  N32   C33  S34   115.68  3.000
 01U  N35   C33  S34   119.08  3.000
 01U  H352  N35  H351  114.22  3.000
 01U  H352  N35  C33   115.98  3.000
 01U  H351  N35  C33   118.85  3.000
 01U  C29   N32  C33   110.97  3.000
 01U  C28   C29  N32   126.30  3.000
 01U  C28   C29  C30   117.88  3.000
 01U  N32   C29  C30   115.81  3.000
 01U  H28   C28  C27   120.10  3.000
 01U  H28   C28  C29   119.95  3.000
 01U  C27   C28  C29   119.95  3.000
 01U  H27   C27  C28   119.22  3.000
 01U  H27   C27  C26   119.05  3.000
 01U  C28   C27  C26   121.73  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
 01U  CONST_01  S34   C30  C31  C26  180.00  0.0  0
 01U  CONST_02  C29   C30  C31  C26    0.00  0.0  0
 01U  CONST_03  C29   C28  C27  C26    0.00  0.0  0
 01U  CONST_04  C28   C27  C26  C31    0.00  0.0  0
 01U  CONST_05  C33   S34  C30  C31  180.00  0.0  0
 01U  CONST_06  N32   C29  C30  C31  180.00  0.0  0
 01U  CONST_07  C28   C29  C30  C31    0.00  0.0  0
 01U  CONST_08  C27   C26  C31  C30    0.00  0.0  0
 01U  CONST_09  N32   C33  S34  C30    0.00  0.0  0
 01U  CONST_10  C33   N32  C29  C30    0.00  0.0  0
 01U  CONST_11  C27   C28  C29  C30    0.00  0.0  0
 01U  CONST_12  N32   C29  C30  S34    0.00  0.0  0
 01U  CONST_13  C28   C29  C30  S34  180.00  0.0  0
 01U  CONST_14  C29   N32  C33  S34    0.00  0.0  0
 01U  CONST_15  C29   C30  S34  C33    0.00  0.0  0
 01U  CONST_16  C28   C29  N32  C33  180.00  0.0  0
 01U  CONST_17  C27   C28  C29  N32  180.00  0.0  0
 01U  CONST_18  C30   C31  C26  N25  180.00  0.0  0
 01U  CONST_19  C28   C27  C26  N25  180.00  0.0  0
 01U  CONST_20  N35   C33  S34  C30  180.00  0.0  0
 01U  CONST_21  C29   N32  C33  N35  180.00  0.0  0
 01U  CONST_22  H28   C28  C27  C26  180.00  0.0  0
 01U  CONST_23  H27   C27  C26  C31  180.00  0.0  0
 01U  CONST_24  H31   C31  C30  S34    0.00  0.0  0
 01U  CONST_28  H352  N35  C33  S34  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
 01U  plan-1  N25   0.020
 01U  plan-1  C26   0.020
 01U  plan-1  C31   0.020
 01U  plan-1  C30   0.020
 01U  plan-1  S34   0.020
 01U  plan-1  C33   0.020
 01U  plan-1  N35   0.020
 01U  plan-1  N32   0.020
 01U  plan-1  C29   0.020
 01U  plan-1  C28   0.020
 01U  plan-1  C27   0.020
 01U  plan-1  H31   0.020
 01U  plan-1  H28   0.020
 01U  plan-1  H27   0.020
 01U  plan-2  N25   0.020
 01U  plan-2  C26   0.020
 01U  plan-2  H25   0.020
 01U  plan-2  H2    0.020
 01U  plan-3  C33   0.020
 01U  plan-3  N35   0.020
 01U  plan-3  H351  0.020
 01U  plan-3  H352  0.020

