# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:38:11 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 5-methoxy-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2sc(N)nc2c1
#
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
 NZ1  NZ1  5-methoxy-1,3-benzothiazol-2-amine  ligand  20  12  .  2021-08-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NZ1
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
 NZ1  N1   N  NH2   0  -0.817   3.7764  -1.0131  -0.1164
 NZ1  C4   C  CR16  0  -0.269  -0.6068   1.6289  -0.0298
 NZ1  C5   C  CR56  0  -0.258   0.4781   0.7757  -0.0408
 NZ1  C6   C  CR5   0   0.281   2.5069  -0.5838  -0.0584
 NZ1  C7   C  CR56  0   0.379   0.3100  -0.6212  -0.0346
 NZ1  C8   C  CR16  0  -0.429  -0.9724  -1.1535  -0.0168
 NZ1  C1   C  CH3   0  -0.435  -4.4371  -0.0807   0.0120
 NZ1  C2   C  CR6   0   0.390  -2.0705  -0.2956  -0.0047
 NZ1  C3   C  CR16  0  -0.402  -1.8885   1.0918  -0.0125
 NZ1  N2   N  N     0  -0.466   1.4696  -1.3565  -0.0436
 NZ1  O1   O  O2    0  -0.475  -3.2801  -0.8918   0.0147
 NZ1  S1   S  S2    0   0.156   2.1799   1.1486  -0.0630
 NZ1  H1   H  HNH2  0   0.412   4.5327  -0.3945   0.1217
 NZ1  H2   H  HNH2  0   0.408   3.9426  -1.9921   0.0523
 NZ1  H4   H  HCR6  0   0.273  -0.4769   2.7030  -0.0348
 NZ1  H6   H  HCR6  0   0.261  -1.1162  -2.2268  -0.0114
 NZ1  H7   H  HCH3  0   0.259  -5.2886  -0.7566   0.0199
 NZ1  H8   H  HCH3  0   0.227  -4.4911   0.5598   0.8962
 NZ1  H9   H  HCH3  0   0.227  -4.4964   0.5457  -0.8818
 NZ1  H10  H  HCR6  0   0.280  -2.7290   1.7708  -0.0055

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
 NZ1  N1  C6   single    1.341  0.020  1.341
 NZ1  C6  S1   aromatic  1.763  0.020  1.763
 NZ1  C6  N2   aromatic  1.294  0.020  1.294
 NZ1  S1  C5   aromatic  1.742  0.020  1.742
 NZ1  N2  C7   aromatic  1.373  0.020  1.373
 NZ1  C5  C7   aromatic  1.407  0.020  1.407
 NZ1  C5  C4   aromatic  1.380  0.020  1.380
 NZ1  C7  C8   aromatic  1.389  0.020  1.389
 NZ1  C4  C3   aromatic  1.390  0.020  1.390
 NZ1  C8  C2   aromatic  1.394  0.020  1.394
 NZ1  C3  C2   aromatic  1.399  0.020  1.399
 NZ1  C2  O1   single    1.349  0.020  1.349
 NZ1  O1  C1   single    1.413  0.020  1.413
 NZ1  N1  H1   single    0.890  0.020  1.040
 NZ1  N1  H2   single    0.890  0.020  1.040
 NZ1  C4  H4   single    0.930  0.020  1.080
 NZ1  C8  H6   single    0.930  0.020  1.080
 NZ1  C1  H7   single    0.970  0.020  1.090
 NZ1  C1  H8   single    0.970  0.020  1.090
 NZ1  C1  H9   single    0.970  0.020  1.090
 NZ1  C3  H10  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
 NZ1  H2   N1  H1  115.73  3.000
 NZ1  H2   N1  C6  117.38  3.000
 NZ1  H1   N1  C6  120.31  3.000
 NZ1  H4   C4  C3  119.63  3.000
 NZ1  H4   C4  C5  121.28  3.000
 NZ1  C3   C4  C5  119.08  3.000
 NZ1  S1   C5  C7  109.22  3.000
 NZ1  C7   C5  C4  121.32  3.000
 NZ1  S1   C5  C4  129.46  3.000
 NZ1  S1   C6  N2  115.99  3.000
 NZ1  N2   C6  N1  124.63  3.000
 NZ1  S1   C6  N1  119.34  3.000
 NZ1  N2   C7  C8  125.08  3.000
 NZ1  C8   C7  C5  119.40  3.000
 NZ1  N2   C7  C5  115.52  3.000
 NZ1  H6   C8  C2  120.37  3.000
 NZ1  H6   C8  C7  120.17  3.000
 NZ1  C2   C8  C7  119.46  3.000
 NZ1  H9   C1  H8  108.84  3.000
 NZ1  H9   C1  H7  108.64  3.000
 NZ1  H8   C1  H7  108.65  3.000
 NZ1  H9   C1  O1  112.02  3.000
 NZ1  H8   C1  O1  112.05  3.000
 NZ1  H7   C1  O1  106.52  3.000
 NZ1  O1   C2  C3  123.71  3.000
 NZ1  O1   C2  C8  115.77  3.000
 NZ1  C3   C2  C8  120.52  3.000
 NZ1  H10  C3  C2  121.45  3.000
 NZ1  H10  C3  C4  118.33  3.000
 NZ1  C2   C3  C4  120.21  3.000
 NZ1  C7   N2  C6  110.94  3.000
 NZ1  C2   O1  C1  118.72  3.000
 NZ1  C6   S1  C5   88.33  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
 NZ1  CONST_01  C6   S1  C5  C4  180.00   0.0  0
 NZ1  CONST_02  N2   C7  C5  C4  180.00   0.0  0
 NZ1  CONST_03  C8   C7  C5  C4    0.00   0.0  0
 NZ1  CONST_04  C8   C2  C3  C4    0.00   0.0  0
 NZ1  CONST_05  N2   C6  S1  C5    0.00   0.0  0
 NZ1  CONST_06  C6   N2  C7  C5    0.00   0.0  0
 NZ1  CONST_07  C2   C8  C7  C5    0.00   0.0  0
 NZ1  CONST_08  C2   C3  C4  C5    0.00   0.0  0
 NZ1  CONST_09  C7   C5  S1  C6    0.00   0.0  0
 NZ1  CONST_10  C8   C7  N2  C6  180.00   0.0  0
 NZ1  CONST_11  S1   C6  N2  C7    0.00   0.0  0
 NZ1  CONST_12  C3   C4  C5  C7    0.00   0.0  0
 NZ1  CONST_13  C3   C2  C8  C7    0.00   0.0  0
 NZ1  CONST_14  S1   C5  C7  C8  180.00   0.0  0
 NZ1  CONST_15  N2   C7  C8  C2  180.00   0.0  0
 NZ1  CONST_16  S1   C5  C4  C3  180.00   0.0  0
 NZ1  CONST_17  S1   C5  C7  N2    0.00   0.0  0
 NZ1  CONST_18  C5   S1  C6  N1  180.00   0.0  0
 NZ1  CONST_19  C7   N2  C6  N1  180.00   0.0  0
 NZ1  CONST_20  O1   C2  C3  C4  180.00   0.0  0
 NZ1  CONST_21  O1   C2  C8  C7  180.00   0.0  0
 NZ1  CONST_22  H6   C8  C7  C5  180.00   0.0  0
 NZ1  CONST_23  H10  C3  C4  C5  180.00   0.0  0
 NZ1  CONST_24  H4   C4  C5  C7  180.00   0.0  0
 NZ1  CONST_26  H2   N1  C6  N2    0.00   0.0  0
 NZ1  Var_01    C3   C2  O1  C1    0.73  30.0  2
 NZ1  Var_02    H7   C1  O1  C2  179.47  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
 NZ1  plan-1  N1   0.020
 NZ1  plan-1  C4   0.020
 NZ1  plan-1  C5   0.020
 NZ1  plan-1  C6   0.020
 NZ1  plan-1  C7   0.020
 NZ1  plan-1  C8   0.020
 NZ1  plan-1  C2   0.020
 NZ1  plan-1  C3   0.020
 NZ1  plan-1  N2   0.020
 NZ1  plan-1  O1   0.020
 NZ1  plan-1  S1   0.020
 NZ1  plan-1  H4   0.020
 NZ1  plan-1  H6   0.020
 NZ1  plan-1  H10  0.020
 NZ1  plan-2  N1   0.020
 NZ1  plan-2  C6   0.020
 NZ1  plan-2  H1   0.020
 NZ1  plan-2  H2   0.020

