# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 12:17:33 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 1-(1,3-benzothiazol-2-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1sc2ccccc2n1
#
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
 2BG  2BG  1-(1,3-benzothiazol-2-yl)methanamine  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BG
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
 2BG  NAG  N  N     0  -0.403   0.5836  -1.2737   0.3461
 2BG  CAJ  C  CR56  0   0.342  -0.6937  -0.7909   0.1717
 2BG  CAD  C  CR16  0  -0.311  -1.8650  -1.5392   0.2892
 2BG  CAB  C  CR16  0  -0.258  -3.0796  -0.9136   0.0817
 2BG  CAC  C  CR16  0  -0.266  -3.1425   0.4460  -0.2437
 2BG  CAE  C  CR16  0  -0.279  -1.9916   1.2044  -0.3666
 2BG  CAK  C  CR56  0  -0.232  -0.7718   0.5723  -0.1548
 2BG  SAH  S  S2    0   0.203   0.8278   1.2272  -0.2303
 2BG  CAI  C  CR5   0   0.088   1.4630  -0.3537   0.1738
 2BG  CAF  C  CH2   0  -0.382   2.9389  -0.5478   0.3270
 2BG  NAA  N  NH2   0  -0.799   3.6692  -0.0024  -0.8065
 2BG  H1   H  HCR6  0   0.266  -1.8113  -2.5907   0.5392
 2BG  H2   H  HCR6  0   0.262  -3.9956  -1.4819   0.1730
 2BG  H3   H  HCR6  0   0.265  -4.1052   0.9135  -0.4023
 2BG  H4   H  HCR6  0   0.274  -2.0439   2.2554  -0.6169
 2BG  H5   H  HCH2  0   0.245   3.2384  -0.1254   1.2955
 2BG  H6   H  HCH2  0   0.267   3.1125  -1.6221   0.3859
 2BG  H7   H  HNH2  0   0.353   3.7577   1.0019  -0.7116
 2BG  H8   H  HNH2  0   0.366   4.6170  -0.3550  -0.7776

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
 2BG  CAE  CAC  aromatic  1.384  0.020  1.384
 2BG  CAE  CAK  aromatic  1.390  0.020  1.390
 2BG  CAC  CAB  aromatic  1.399  0.020  1.399
 2BG  SAH  CAK  aromatic  1.730  0.020  1.730
 2BG  SAH  CAI  aromatic  1.751  0.020  1.751
 2BG  CAK  CAJ  aromatic  1.404  0.020  1.404
 2BG  CAB  CAD  aromatic  1.382  0.020  1.382
 2BG  CAJ  CAD  aromatic  1.395  0.020  1.395
 2BG  CAJ  NAG  aromatic  1.377  0.020  1.377
 2BG  CAI  NAG  aromatic  1.284  0.020  1.284
 2BG  CAI  CAF  single    1.496  0.020  1.496
 2BG  CAF  NAA  single    1.455  0.020  1.455
 2BG  CAD  H1   single    0.930  0.020  1.080
 2BG  CAB  H2   single    0.930  0.020  1.080
 2BG  CAC  H3   single    0.930  0.020  1.080
 2BG  CAE  H4   single    0.930  0.020  1.080
 2BG  CAF  H5   single    0.970  0.020  1.090
 2BG  CAF  H6   single    0.970  0.020  1.090
 2BG  NAA  H7   single    0.890  0.020  1.040
 2BG  NAA  H8   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
 2BG  CAI  NAG  CAJ  111.53  3.000
 2BG  CAK  CAJ  CAD  119.59  3.000
 2BG  CAD  CAJ  NAG  125.47  3.000
 2BG  CAK  CAJ  NAG  114.94  3.000
 2BG  H1   CAD  CAB  121.21  3.000
 2BG  H1   CAD  CAJ  119.94  3.000
 2BG  CAB  CAD  CAJ  118.85  3.000
 2BG  H2   CAB  CAC  119.47  3.000
 2BG  H2   CAB  CAD  119.59  3.000
 2BG  CAC  CAB  CAD  120.95  3.000
 2BG  H3   CAC  CAE  119.35  3.000
 2BG  H3   CAC  CAB  119.60  3.000
 2BG  CAE  CAC  CAB  121.05  3.000
 2BG  H4   CAE  CAK  121.30  3.000
 2BG  H4   CAE  CAC  120.86  3.000
 2BG  CAK  CAE  CAC  117.85  3.000
 2BG  SAH  CAK  CAE  129.24  3.000
 2BG  SAH  CAK  CAJ  109.04  3.000
 2BG  CAE  CAK  CAJ  121.72  3.000
 2BG  CAI  SAH  CAK   89.06  3.000
 2BG  CAF  CAI  SAH  119.90  3.000
 2BG  CAF  CAI  NAG  124.66  3.000
 2BG  SAH  CAI  NAG  115.42  3.000
 2BG  H6   CAF  H5   106.74  3.000
 2BG  H6   CAF  NAA  109.37  3.000
 2BG  H5   CAF  NAA  113.96  3.000
 2BG  H6   CAF  CAI  106.89  3.000
 2BG  H5   CAF  CAI  108.02  3.000
 2BG  NAA  CAF  CAI  111.52  3.000
 2BG  H8   NAA  H7   105.13  3.000
 2BG  H8   NAA  CAF  108.51  3.000
 2BG  H7   NAA  CAF  110.04  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
 2BG  CONST_01  CAE  CAK  CAJ  NAG  180.00   0.0  0
 2BG  CONST_02  SAH  CAK  CAJ  NAG    0.00   0.0  0
 2BG  CONST_03  CAB  CAD  CAJ  NAG  180.00   0.0  0
 2BG  CONST_04  CAK  SAH  CAI  NAG    0.00   0.0  0
 2BG  CONST_05  CAC  CAE  CAK  CAJ    0.00   0.0  0
 2BG  CONST_06  CAI  SAH  CAK  CAJ    0.00   0.0  0
 2BG  CONST_07  CAC  CAB  CAD  CAJ    0.00   0.0  0
 2BG  CONST_08  SAH  CAI  NAG  CAJ    0.00   0.0  0
 2BG  CONST_09  CAE  CAC  CAB  CAD    0.00   0.0  0
 2BG  CONST_10  CAE  CAK  CAJ  CAD    0.00   0.0  0
 2BG  CONST_11  SAH  CAK  CAJ  CAD  180.00   0.0  0
 2BG  CONST_12  CAI  NAG  CAJ  CAD  180.00   0.0  0
 2BG  CONST_13  CAK  CAE  CAC  CAB    0.00   0.0  0
 2BG  CONST_14  CAK  CAJ  CAD  CAB    0.00   0.0  0
 2BG  CONST_15  SAH  CAK  CAE  CAC  180.00   0.0  0
 2BG  CONST_16  CAI  SAH  CAK  CAE  180.00   0.0  0
 2BG  CONST_17  CAI  NAG  CAJ  CAK    0.00   0.0  0
 2BG  CONST_18  CAF  CAI  NAG  CAJ  180.00   0.0  0
 2BG  CONST_19  CAF  CAI  SAH  CAK  180.00   0.0  0
 2BG  CONST_20  H1   CAD  CAJ  NAG    0.00   0.0  0
 2BG  CONST_21  H4   CAE  CAK  CAJ  180.00   0.0  0
 2BG  CONST_22  H2   CAB  CAD  CAJ  180.00   0.0  0
 2BG  CONST_23  H3   CAC  CAB  CAD  180.00   0.0  0
 2BG  Var_01    NAA  CAF  CAI  NAG  131.62  30.0  2
 2BG  Var_02    H7   NAA  CAF  CAI   79.55  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
 2BG  plan-1  NAG  0.020
 2BG  plan-1  CAJ  0.020
 2BG  plan-1  CAD  0.020
 2BG  plan-1  CAB  0.020
 2BG  plan-1  CAC  0.020
 2BG  plan-1  CAE  0.020
 2BG  plan-1  CAK  0.020
 2BG  plan-1  SAH  0.020
 2BG  plan-1  CAI  0.020
 2BG  plan-1  CAF  0.020
 2BG  plan-1  H1   0.020
 2BG  plan-1  H2   0.020
 2BG  plan-1  H3   0.020
 2BG  plan-1  H4   0.020

