# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:49:46 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2ccccc2n1
#
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
 ABV  ABV  '1,3-benzothiazol-2-amine '  ligand  16  10  .  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_ABV
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
 ABV  C1    C  CR16  0  -0.282  -1.6085  -1.2985   0.0430
 ABV  N1    N  N     0  -0.460   0.8971   1.3524  -0.0429
 ABV  S1    S  S2    0   0.162   1.2121  -1.2293  -0.0166
 ABV  C2    C  CR16  0  -0.278  -2.7884  -0.5681   0.0567
 ABV  C3    C  CR16  0  -0.257  -2.7588   0.8267   0.0370
 ABV  C4    C  CR16  0  -0.324  -1.5579   1.5169   0.0028
 ABV  C5    C  CR56  0   0.352  -0.3610   0.8025  -0.0125
 ABV  C6    C  CR56  0  -0.235  -0.4112  -0.6020   0.0084
 ABV  C7    C  CR5   0   0.278   1.8043   0.4319  -0.0476
 ABV  H1    H  HCR6  0   0.269  -1.6274  -2.3802   0.0584
 ABV  H2    H  HCR6  0   0.258  -3.7370  -1.0877   0.0829
 ABV  HN2   H  HNH2  0   0.408   3.4395   1.6015   0.0450
 ABV  HN2A  H  HNH2  0   0.411   3.7751  -0.0647   0.1388
 ABV  H3    H  HCR6  0   0.257  -3.6888   1.3802   0.0477
 ABV  H4    H  HCR6  0   0.257  -1.5384   2.5990  -0.0116
 ABV  N2    N  NH2   0  -0.817   3.1258   0.6584  -0.1209

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
 ABV  C1  C2    aromatic  1.388  0.020  1.388
 ABV  C1  C6    aromatic  1.386  0.020  1.386
 ABV  N1  C5    aromatic  1.373  0.020  1.373
 ABV  N1  C7    aromatic  1.292  0.020  1.292
 ABV  S1  C6    aromatic  1.740  0.020  1.740
 ABV  S1  C7    aromatic  1.764  0.020  1.764
 ABV  C2  C3    aromatic  1.395  0.020  1.395
 ABV  N2  C7    single    1.343  0.020  1.343
 ABV  C3  C4    aromatic  1.386  0.020  1.386
 ABV  C4  C5    aromatic  1.394  0.020  1.394
 ABV  C5  C6    aromatic  1.406  0.020  1.406
 ABV  C1  H1    single    0.930  0.020  1.080
 ABV  C2  H2    single    0.930  0.020  1.080
 ABV  N2  HN2   single    0.890  0.020  1.040
 ABV  N2  HN2A  single    0.890  0.020  1.040
 ABV  C3  H3    single    0.930  0.020  1.080
 ABV  C4  H4    single    0.930  0.020  1.080

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
 ABV  H1    C1  C6   121.20  3.000
 ABV  H1    C1  C2   120.74  3.000
 ABV  C6    C1  C2   118.06  3.000
 ABV  C7    N1  C5   110.97  3.000
 ABV  C7    S1  C6    88.51  3.000
 ABV  H2    C2  C3   119.94  3.000
 ABV  H2    C2  C1   119.54  3.000
 ABV  C3    C2  C1   120.53  3.000
 ABV  H3    C3  C4   119.35  3.000
 ABV  H3    C3  C2   119.53  3.000
 ABV  C4    C3  C2   121.11  3.000
 ABV  H4    C4  C5   119.78  3.000
 ABV  H4    C4  C3   120.93  3.000
 ABV  C5    C4  C3   119.29  3.000
 ABV  C6    C5  C4   118.77  3.000
 ABV  C6    C5  N1   115.67  3.000
 ABV  C4    C5  N1   125.56  3.000
 ABV  C5    C6  S1   109.07  3.000
 ABV  C5    C6  C1   122.24  3.000
 ABV  S1    C6  C1   128.69  3.000
 ABV  N2    C7  S1   119.36  3.000
 ABV  N2    C7  N1   124.81  3.000
 ABV  S1    C7  N1   115.79  3.000
 ABV  HN2A  N2  HN2  115.43  3.000
 ABV  HN2A  N2  C7   119.99  3.000
 ABV  HN2   N2  C7   117.08  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
 ABV  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 ABV  CONST_02  C7   S1  C6  C1  180.00  0.0  0
 ABV  CONST_03  N1   C5  C6  C1  180.00  0.0  0
 ABV  CONST_04  C4   C5  C6  C1    0.00  0.0  0
 ABV  CONST_05  C3   C4  C5  N1  180.00  0.0  0
 ABV  CONST_06  S1   C6  C5  N1    0.00  0.0  0
 ABV  CONST_07  C6   S1  C7  N1    0.00  0.0  0
 ABV  CONST_08  C2   C1  C6  S1  180.00  0.0  0
 ABV  CONST_09  C4   C5  C6  S1  180.00  0.0  0
 ABV  CONST_10  C5   N1  C7  S1    0.00  0.0  0
 ABV  CONST_11  C5   C6  C1  C2    0.00  0.0  0
 ABV  CONST_12  C5   C4  C3  C2    0.00  0.0  0
 ABV  CONST_13  C6   C1  C2  C3    0.00  0.0  0
 ABV  CONST_14  C6   C5  C4  C3    0.00  0.0  0
 ABV  CONST_15  C7   N1  C5  C4  180.00  0.0  0
 ABV  CONST_16  C7   S1  C6  C5    0.00  0.0  0
 ABV  CONST_17  C7   N1  C5  C6    0.00  0.0  0
 ABV  CONST_18  C5   N1  C7  N2  180.00  0.0  0
 ABV  CONST_19  C6   S1  C7  N2  180.00  0.0  0
 ABV  CONST_20  H3   C3  C2  C1  180.00  0.0  0
 ABV  CONST_21  H4   C4  C5  N1    0.00  0.0  0
 ABV  CONST_22  H1   C1  C6  S1    0.00  0.0  0
 ABV  CONST_23  H2   C2  C3  C4  180.00  0.0  0
 ABV  CONST_24  HN2  N2  C7  N1    0.00  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
 ABV  plan-1  C1    0.020
 ABV  plan-1  N1    0.020
 ABV  plan-1  S1    0.020
 ABV  plan-1  C2    0.020
 ABV  plan-1  C3    0.020
 ABV  plan-1  C4    0.020
 ABV  plan-1  C5    0.020
 ABV  plan-1  C6    0.020
 ABV  plan-1  C7    0.020
 ABV  plan-1  H1    0.020
 ABV  plan-1  H2    0.020
 ABV  plan-1  H3    0.020
 ABV  plan-1  H4    0.020
 ABV  plan-1  N2    0.020
 ABV  plan-2  C7    0.020
 ABV  plan-2  HN2   0.020
 ABV  plan-2  HN2A  0.020
 ABV  plan-2  N2    0.020

