# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 21:08:30 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 4-(trifluoromethyl)-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cccc(c2n1)C(F)(F)F
#
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
 Z07  Z07  "4-(trifluoromethyl)-1,3-benzothiazol-2-amine"
  ligand  19  14  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z07
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
 Z07  C4   C  CR56  0   0.390   -7.6701  27.5989  43.0464
 Z07  C5   C  CR56  0  -0.240   -6.4031  27.2054  43.5106
 Z07  C6   C  CR16  0  -0.274   -5.6730  27.9616  44.4091
 Z07  C8   C  CR5   0   0.297   -7.5203  25.7175  41.9274
 Z07  C1   C  CR16  0  -0.269   -6.2267  29.1490  44.8643
 Z07  C2   C  CR16  0  -0.305   -7.4791  29.5640  44.4213
 Z07  C3   C  CR6   0  -0.282   -8.2066  28.8033  43.5162
 Z07  F12  F  F     0  -0.305   -9.9396  30.3948  43.5862
 Z07  F13  F  F     0  -0.315   -9.5586  29.4435  41.6993
 Z07  F14  F  F     0  -0.314  -10.5031  28.3428  43.2859
 Z07  N10  N  NH2   0  -0.819   -7.8501  24.7127  41.1183
 Z07  N9   N  N     0  -0.464   -8.2708  26.7504  42.1610
 Z07  S7   S  S2    0   0.186   -5.9771  25.6875  42.7772
 Z07  H1   H  HCR6  0   0.278   -4.6980  27.6396  44.7505
 Z07  H2   H  HCR6  0   0.266   -5.6803  29.7603  45.5690
 Z07  H3   H  HCR6  0   0.270   -7.8790  30.4952  44.7974
 Z07  H4   H  HNH2  0   0.415   -8.7129  24.7600  40.6020
 Z07  H5   H  HNH2  0   0.422   -7.2196  23.9581  40.9104
 Z07  C11  C  CT    0   1.062   -9.5469  29.2451  43.0255

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
 Z07  N10  C8   single    1.332  0.020  1.332
 Z07  F13  C11  single    1.341  0.020  1.341
 Z07  C8   N9   aromatic  1.298  0.020  1.298
 Z07  C8   S7   aromatic  1.762  0.020  1.762
 Z07  N9   C4   aromatic  1.366  0.020  1.366
 Z07  F12  C11  single    1.338  0.020  1.338
 Z07  S7   C5   aromatic  1.739  0.020  1.739
 Z07  C11  C3   single    1.494  0.020  1.494
 Z07  C11  F14  single    1.340  0.020  1.340
 Z07  C4   C3   aromatic  1.400  0.020  1.400
 Z07  C4   C5   aromatic  1.406  0.020  1.406
 Z07  C3   C2   aromatic  1.388  0.020  1.388
 Z07  C5   C6   aromatic  1.383  0.020  1.383
 Z07  C2   C1   aromatic  1.392  0.020  1.392
 Z07  C6   C1   aromatic  1.387  0.020  1.387
 Z07  C6   H1   single    0.930  0.020  1.080
 Z07  C1   H2   single    0.930  0.020  1.080
 Z07  C2   H3   single    0.930  0.020  1.080
 Z07  N10  H4   single    0.860  0.020  1.020
 Z07  N10  H5   single    0.860  0.020  1.020

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
 Z07  N9   C4   C3   125.71  3.000
 Z07  C3   C4   C5   118.39  3.000
 Z07  N9   C4   C5   115.89  3.000
 Z07  S7   C5   C6   128.47  3.000
 Z07  C6   C5   C4   122.51  3.000
 Z07  S7   C5   C4   109.02  3.000
 Z07  H1   C6   C1   120.72  3.000
 Z07  H1   C6   C5   121.20  3.000
 Z07  C1   C6   C5   118.08  3.000
 Z07  S7   C8   N9   115.67  3.000
 Z07  S7   C8   N10  119.81  3.000
 Z07  N9   C8   N10  124.51  3.000
 Z07  H2   C1   C2   119.58  3.000
 Z07  H2   C1   C6   119.75  3.000
 Z07  C2   C1   C6   120.67  3.000
 Z07  H3   C2   C3   120.33  3.000
 Z07  H3   C2   C1   118.62  3.000
 Z07  C3   C2   C1   121.05  3.000
 Z07  C2   C3   C11  121.48  3.000
 Z07  C2   C3   C4   119.31  3.000
 Z07  C11  C3   C4   119.21  3.000
 Z07  H5   N10  H4   117.83  3.000
 Z07  H5   N10  C8   122.47  3.000
 Z07  H4   N10  C8   119.24  3.000
 Z07  C8   N9   C4   110.90  3.000
 Z07  C8   S7   C5    88.51  3.000
 Z07  F14  C11  F13  106.59  3.000
 Z07  F14  C11  F12  106.71  3.000
 Z07  F13  C11  F12  106.54  3.000
 Z07  F14  C11  C3   112.16  3.000
 Z07  F12  C11  C3   112.32  3.000
 Z07  F13  C11  C3   112.11  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
 Z07  CONST_01  S7   C8   N9  C4      0.00   0.0  0
 Z07  CONST_02  C1   C2   C3  C4      0.00   0.0  0
 Z07  CONST_03  C8   S7   C5  C4      0.00   0.0  0
 Z07  CONST_04  C1   C6   C5  C4      0.00   0.0  0
 Z07  CONST_05  N9   C8   S7  C5      0.00   0.0  0
 Z07  CONST_06  C8   N9   C4  C5      0.00   0.0  0
 Z07  CONST_07  C2   C3   C4  C5      0.00   0.0  0
 Z07  CONST_08  C2   C1   C6  C5      0.00   0.0  0
 Z07  CONST_09  C8   S7   C5  C6    180.00   0.0  0
 Z07  CONST_10  N9   C4   C5  C6    180.00   0.0  0
 Z07  CONST_11  C3   C4   C5  C6      0.00   0.0  0
 Z07  CONST_12  C3   C2   C1  C6      0.00   0.0  0
 Z07  CONST_13  C3   C4   N9  C8    180.00   0.0  0
 Z07  CONST_14  S7   C5   C6  C1    180.00   0.0  0
 Z07  CONST_15  N9   C4   C3  C2    180.00   0.0  0
 Z07  CONST_16  S7   C5   C4  C3    180.00   0.0  0
 Z07  CONST_17  S7   C5   C4  N9      0.00   0.0  0
 Z07  CONST_18  N10  C8   N9  C4    180.00   0.0  0
 Z07  CONST_19  N10  C8   S7  C5    180.00   0.0  0
 Z07  CONST_20  C11  C3   C4  C5    180.00   0.0  0
 Z07  CONST_21  C11  C3   C2  C1    180.00   0.0  0
 Z07  CONST_22  N9   C4   C3  C11     0.00   0.0  0
 Z07  CONST_23  H3   C2   C3  C4    180.00   0.0  0
 Z07  CONST_24  H1   C6   C5  C4    180.00   0.0  0
 Z07  CONST_25  H2   C1   C6  C5    180.00   0.0  0
 Z07  CONST_26  H3   C2   C1  C6    180.00   0.0  0
 Z07  CONST_27  H1   C6   C1  C2    180.00   0.0  0
 Z07  CONST_28  H2   C1   C2  C3    180.00   0.0  0
 Z07  CONST_29  H1   C6   C5  S7      0.00   0.0  0
 Z07  CONST_30  H4   N10  C8  N9      0.00   0.0  0
 Z07  CONST_31  H5   N10  C8  N9    180.00   0.0  0
 Z07  CONST_32  H4   N10  C8  S7    180.00   0.0  0
 Z07  CONST_33  H5   N10  C8  S7      0.00   0.0  0
 Z07  Var_01    F13  C11  C3  C4    -61.57  30.0  3
 Z07  Var_02    F12  C11  C3  C4    178.50  30.0  3
 Z07  Var_03    F14  C11  C3  C4     58.31  30.0  3
 Z07  Var_04    F13  C11  C3  C2    118.06  30.0  3
 Z07  Var_05    F12  C11  C3  C2     -1.87  30.0  3
 Z07  Var_06    F14  C11  C3  C2   -122.05  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
 Z07  plan-1  C4   0.020
 Z07  plan-1  C5   0.020
 Z07  plan-1  C6   0.020
 Z07  plan-1  C8   0.020
 Z07  plan-1  C1   0.020
 Z07  plan-1  C2   0.020
 Z07  plan-1  C3   0.020
 Z07  plan-1  N10  0.020
 Z07  plan-1  N9   0.020
 Z07  plan-1  S7   0.020
 Z07  plan-1  H1   0.020
 Z07  plan-1  H2   0.020
 Z07  plan-1  H3   0.020
 Z07  plan-1  C11  0.020
 Z07  plan-2  C8   0.020
 Z07  plan-2  N10  0.020
 Z07  plan-2  H4   0.020
 Z07  plan-2  H5   0.020

