# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:35:09 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 6-fluoro-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(F)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
 FBB  FBB  6-fluoro-1,3-benzothiazol-2-amine  ligand  16  11  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FBB
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
 FBB  F10  F  F     0  -0.320  -3.5991   0.6254   0.0916
 FBB  C5   C  CR6   0   0.510  -2.3468   0.1355   0.0573
 FBB  C6   C  CR16  0  -0.414  -2.1723  -1.2405   0.0275
 FBB  C1   C  CR16  0  -0.307  -0.8912  -1.7663  -0.0100
 FBB  C4   C  CR16  0  -0.434  -1.2912   1.0251   0.0517
 FBB  C3   C  CR56  0  -0.223  -0.0192   0.4766   0.0134
 FBB  S9   S  S2    0   0.175   1.5078   1.3044  -0.0041
 FBB  C8   C  CR5   0   0.279   2.3076  -0.2698  -0.0453
 FBB  N11  N  NH2   0  -0.817   3.6476  -0.3228  -0.1166
 FBB  N7   N  N     0  -0.457   1.5250  -1.2967  -0.0488
 FBB  C2   C  CR56  0   0.346   0.2075  -0.9104  -0.0174
 FBB  H1   H  HCR6  0   0.281  -3.0330  -1.8957   0.0324
 FBB  H2   H  HCR6  0   0.270  -0.7419  -2.8376  -0.0326
 FBB  H3   H  HCR6  0   0.291  -1.4593   2.0938   0.0756
 FBB  H4   H  HNH2  0   0.412   4.1968   0.4768   0.1501
 FBB  H5   H  HNH2  0   0.409   4.0793  -1.2172   0.0536

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
 FBB  F10  C5   single    1.345  0.020  1.345
 FBB  C5   C4   aromatic  1.380  0.020  1.380
 FBB  C5   C6   aromatic  1.387  0.020  1.387
 FBB  C4   C3   aromatic  1.386  0.020  1.386
 FBB  C6   C1   aromatic  1.385  0.020  1.385
 FBB  C3   S9   aromatic  1.737  0.020  1.737
 FBB  C3   C2   aromatic  1.406  0.020  1.406
 FBB  S9   C8   aromatic  1.766  0.020  1.766
 FBB  C1   C2   aromatic  1.393  0.020  1.393
 FBB  C2   N7   aromatic  1.373  0.020  1.373
 FBB  C8   N7   aromatic  1.291  0.020  1.291
 FBB  C8   N11  single    1.343  0.020  1.343
 FBB  C6   H1   single    0.930  0.020  1.080
 FBB  C1   H2   single    0.930  0.020  1.080
 FBB  C4   H3   single    0.930  0.020  1.080
 FBB  N11  H4   single    0.890  0.020  1.040
 FBB  N11  H5   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
 FBB  C4   C5   C6   122.88  3.000
 FBB  C6   C5   F10  118.61  3.000
 FBB  C4   C5   F10  118.51  3.000
 FBB  H1   C6   C1   120.40  3.000
 FBB  H1   C6   C5   120.04  3.000
 FBB  C1   C6   C5   119.56  3.000
 FBB  H2   C1   C2   119.98  3.000
 FBB  H2   C1   C6   120.26  3.000
 FBB  C2   C1   C6   119.76  3.000
 FBB  H3   C4   C3   122.28  3.000
 FBB  H3   C4   C5   121.17  3.000
 FBB  C3   C4   C5   116.54  3.000
 FBB  C2   C3   S9   109.16  3.000
 FBB  C2   C3   C4   122.63  3.000
 FBB  S9   C3   C4   128.21  3.000
 FBB  C8   S9   C3    88.49  3.000
 FBB  N7   C8   N11  124.98  3.000
 FBB  N11  C8   S9   119.23  3.000
 FBB  N7   C8   S9   115.75  3.000
 FBB  H5   N11  H4   115.27  3.000
 FBB  H5   N11  C8   116.97  3.000
 FBB  H4   N11  C8   119.95  3.000
 FBB  C2   N7   C8   110.96  3.000
 FBB  N7   C2   C3   115.65  3.000
 FBB  N7   C2   C1   125.73  3.000
 FBB  C3   C2   C1   118.62  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
 FBB  CONST_01  S9   C3   C4  C5   180.00  0.0  0
 FBB  CONST_02  C2   C3   C4  C5     0.00  0.0  0
 FBB  CONST_03  C2   C1   C6  C5     0.00  0.0  0
 FBB  CONST_04  C3   C4   C5  C6     0.00  0.0  0
 FBB  CONST_05  C3   C2   C1  C6     0.00  0.0  0
 FBB  CONST_06  N7   C2   C1  C6   180.00  0.0  0
 FBB  CONST_07  C4   C5   C6  C1     0.00  0.0  0
 FBB  CONST_08  C4   C3   C2  C1     0.00  0.0  0
 FBB  CONST_09  S9   C3   C2  C1   180.00  0.0  0
 FBB  CONST_10  C8   N7   C2  C1   180.00  0.0  0
 FBB  CONST_11  C8   S9   C3  C4   180.00  0.0  0
 FBB  CONST_12  N7   C2   C3  C4   180.00  0.0  0
 FBB  CONST_13  N7   C8   S9  C3     0.00  0.0  0
 FBB  CONST_14  C8   N7   C2  C3     0.00  0.0  0
 FBB  CONST_15  N7   C2   C3  S9     0.00  0.0  0
 FBB  CONST_16  C2   N7   C8  S9     0.00  0.0  0
 FBB  CONST_17  C2   C3   S9  C8     0.00  0.0  0
 FBB  CONST_18  C3   C4   C5  F10  180.00  0.0  0
 FBB  CONST_19  C1   C6   C5  F10  180.00  0.0  0
 FBB  CONST_20  N11  C8   S9  C3   180.00  0.0  0
 FBB  CONST_21  C2   N7   C8  N11  180.00  0.0  0
 FBB  CONST_22  H2   C1   C6  C5   180.00  0.0  0
 FBB  CONST_23  H3   C4   C5  C6   180.00  0.0  0
 FBB  CONST_24  H1   C6   C5  C4   180.00  0.0  0
 FBB  CONST_26  H5   N11  C8  S9   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
 FBB  plan-1  F10  0.020
 FBB  plan-1  C5   0.020
 FBB  plan-1  C6   0.020
 FBB  plan-1  C1   0.020
 FBB  plan-1  C4   0.020
 FBB  plan-1  C3   0.020
 FBB  plan-1  S9   0.020
 FBB  plan-1  C8   0.020
 FBB  plan-1  N11  0.020
 FBB  plan-1  N7   0.020
 FBB  plan-1  C2   0.020
 FBB  plan-1  H1   0.020
 FBB  plan-1  H2   0.020
 FBB  plan-1  H3   0.020
 FBB  plan-2  C8   0.020
 FBB  plan-2  N11  0.020
 FBB  plan-2  H4   0.020
 FBB  plan-2  H5   0.020

