# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:34:27 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2sc(NC(C)=O)nc12
#
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
 T7A  T7A  N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide  ligand  25  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T7A
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
 T7A  N1  N  N     0  -0.435   0.0291  -0.9620  -0.0067
 T7A  C4  C  CR16  0  -0.312  -1.6411   2.2797  -0.0696
 T7A  C5  C  CR56  0  -0.246  -0.6846   1.2685  -0.0481
 T7A  C6  C  CR5   0   0.297   1.1446  -0.3207  -0.0124
 T7A  C8  C  CH3   0  -0.785   4.7381  -1.3184  -0.0177
 T7A  N   N  NH1   0  -0.690   2.3461  -0.9784   0.0040
 T7A  C   C  CH3   0  -0.437  -3.9796  -2.2021   0.0072
 T7A  C1  C  CR6   0   0.325  -2.3816  -0.4605  -0.0217
 T7A  C2  C  CR16  0  -0.403  -3.3406   0.5411  -0.0431
 T7A  C3  C  CR16  0  -0.259  -2.9657   1.8902  -0.0674
 T7A  C9  C  CR56  0   0.295  -1.0262  -0.0852  -0.0255
 T7A  O1  O  O     0  -0.450   3.6741   0.8354   0.0002
 T7A  S   S  S2    0   0.228   1.0478   1.4238  -0.0417
 T7A  H5  H  HCR6  0   0.267  -1.3633   3.3246  -0.0887
 T7A  H9  H  HCH3  0   0.287   4.9998  -1.5347  -1.0552
 T7A  H7  H  HCH3  0   0.277   5.6001  -0.8559   0.4560
 T7A  H8  H  HCH3  0   0.267   4.5208  -2.2637   0.4761
 T7A  H6  H  HNH1  0   0.430   2.2853  -1.9870   0.0167
 T7A  H1  H  HCH3  0   0.261  -3.9624  -3.2889   0.0246
 T7A  H2  H  HCH3  0   0.230  -4.5146  -1.8430   0.8900
 T7A  H   H  HCH3  0   0.230  -4.5122  -1.8708  -0.8878
 T7A  H3  H  HCR6  0   0.283  -4.3951   0.3010  -0.0420
 T7A  H4  H  HCR6  0   0.264  -3.7428   2.6425  -0.0845
 T7A  O   O  O2    0  -0.457  -2.6299  -1.7780   0.0022
 T7A  C7  C  C     0   0.532   3.5724  -0.3763   0.0063

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
 T7A  O   C   single    1.415  0.020  1.415
 T7A  C1  O   single    1.341  0.020  1.341
 T7A  C1  C2  aromatic  1.387  0.020  1.387
 T7A  C3  C2  aromatic  1.400  0.020  1.400
 T7A  C4  C3  aromatic  1.381  0.020  1.381
 T7A  C5  C4  aromatic  1.392  0.020  1.392
 T7A  S   C5  aromatic  1.739  0.020  1.739
 T7A  C6  S   aromatic  1.747  0.020  1.747
 T7A  N   C6  single    1.370  0.020  1.370
 T7A  C7  N   single    1.366  0.020  1.366
 T7A  O1  C7  double    1.216  0.020  1.216
 T7A  C7  C8  single    1.499  0.020  1.499
 T7A  C6  N1  aromatic  1.287  0.020  1.287
 T7A  N1  C9  aromatic  1.372  0.020  1.372
 T7A  C9  C1  aromatic  1.406  0.020  1.406
 T7A  C9  C5  aromatic  1.396  0.020  1.396
 T7A  C4  H5  single    0.930  0.020  1.080
 T7A  C8  H9  single    0.970  0.020  1.090
 T7A  C8  H7  single    0.970  0.020  1.090
 T7A  C8  H8  single    0.970  0.020  1.090
 T7A  N   H6  single    0.860  0.020  1.020
 T7A  C   H1  single    0.970  0.020  1.090
 T7A  C   H2  single    0.970  0.020  1.090
 T7A  C   H   single    0.970  0.020  1.090
 T7A  C2  H3  single    0.930  0.020  1.080
 T7A  C3  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
 T7A  C9  N1  C6  110.37  3.000
 T7A  H5  C4  C3  121.27  3.000
 T7A  H5  C4  C5  121.71  3.000
 T7A  C3  C4  C5  117.02  3.000
 T7A  S   C5  C9  109.28  3.000
 T7A  C9  C5  C4  122.44  3.000
 T7A  S   C5  C4  128.28  3.000
 T7A  S   C6  N   121.88  3.000
 T7A  N   C6  N1  121.40  3.000
 T7A  S   C6  N1  116.72  3.000
 T7A  H8  C8  H7  109.28  3.000
 T7A  H8  C8  H9  107.88  3.000
 T7A  H7  C8  H9  107.96  3.000
 T7A  H8  C8  C7  112.54  3.000
 T7A  H7  C8  C7  110.02  3.000
 T7A  H9  C8  C7  109.03  3.000
 T7A  H6  N   C7  119.59  3.000
 T7A  H6  N   C6  115.26  3.000
 T7A  C7  N   C6  125.15  3.000
 T7A  H   C   H2  108.86  3.000
 T7A  H   C   H1  108.90  3.000
 T7A  H2  C   H1  108.87  3.000
 T7A  H   C   O   111.79  3.000
 T7A  H2  C   O   111.80  3.000
 T7A  H1  C   O   106.54  3.000
 T7A  C9  C1  C2  118.27  3.000
 T7A  C9  C1  O   116.15  3.000
 T7A  C2  C1  O   125.58  3.000
 T7A  H3  C2  C3  118.35  3.000
 T7A  H3  C2  C1  120.93  3.000
 T7A  C3  C2  C1  120.72  3.000
 T7A  H4  C3  C2  118.55  3.000
 T7A  H4  C3  C4  119.54  3.000
 T7A  C2  C3  C4  121.91  3.000
 T7A  C1  C9  C5  119.64  3.000
 T7A  C5  C9  N1  115.57  3.000
 T7A  C1  C9  N1  124.79  3.000
 T7A  C6  S   C5   88.06  3.000
 T7A  C1  O   C   118.12  3.000
 T7A  O1  C7  N   120.95  3.000
 T7A  O1  C7  C8  124.14  3.000
 T7A  N   C7  C8  114.90  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
 T7A  CONST_01  C5  S   C6  N1    0.00   0.0  0
 T7A  CONST_02  C2  C1  C9  N1  180.00   0.0  0
 T7A  CONST_03  C4  C5  C9  N1  180.00   0.0  0
 T7A  CONST_04  S   C5  C9  N1    0.00   0.0  0
 T7A  CONST_05  C1  C2  C3  C4    0.00   0.0  0
 T7A  CONST_06  C6  S   C5  C4  180.00   0.0  0
 T7A  CONST_07  C1  C9  C5  C4    0.00   0.0  0
 T7A  CONST_08  C2  C3  C4  C5    0.00   0.0  0
 T7A  CONST_09  C6  N1  C9  C5    0.00   0.0  0
 T7A  CONST_10  C2  C1  C9  C5    0.00   0.0  0
 T7A  CONST_11  C9  C5  S   C6    0.00   0.0  0
 T7A  CONST_12  C1  C9  N1  C6  180.00   0.0  0
 T7A  CONST_13  S   C5  C9  C1  180.00   0.0  0
 T7A  CONST_14  C9  C1  C2  C3    0.00   0.0  0
 T7A  CONST_15  S   C5  C4  C3  180.00   0.0  0
 T7A  CONST_16  C9  C5  C4  C3    0.00   0.0  0
 T7A  CONST_17  S   C6  N1  C9    0.00   0.0  0
 T7A  CONST_18  O   C1  C9  N1    0.00   0.0  0
 T7A  CONST_19  N   C6  S   C5  180.00   0.0  0
 T7A  CONST_20  O   C1  C9  C5  180.00   0.0  0
 T7A  CONST_21  C9  N1  C6  N   180.00   0.0  0
 T7A  CONST_22  C3  C2  C1  O   180.00   0.0  0
 T7A  CONST_23  H3  C2  C3  C4  180.00   0.0  0
 T7A  CONST_24  H4  C3  C4  C5  180.00   0.0  0
 T7A  CONST_25  H5  C4  C3  C2  180.00   0.0  0
 T7A  CONST_26  C7  N   C6  N1  180.00   0.0  0
 T7A  CONST_27  S   C6  N   C7    0.00   0.0  0
 T7A  CONST_28  H6  N   C6  N1    0.00   0.0  0
 T7A  CONST_29  O1  C7  N   C6    0.00   0.0  0
 T7A  CONST_30  C8  C7  N   C6  180.00   0.0  0
 T7A  Var_01    C2  C1  O   C    -0.04  30.0  1
 T7A  Var_02    H1  C   O   C1  179.85  30.0  3
 T7A  Var_03    H9  C8  C7  N    89.26  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
 T7A  plan-1  N1  0.020
 T7A  plan-1  C4  0.020
 T7A  plan-1  C5  0.020
 T7A  plan-1  C6  0.020
 T7A  plan-1  N   0.020
 T7A  plan-1  C1  0.020
 T7A  plan-1  C2  0.020
 T7A  plan-1  C3  0.020
 T7A  plan-1  C9  0.020
 T7A  plan-1  S   0.020
 T7A  plan-1  H5  0.020
 T7A  plan-1  H3  0.020
 T7A  plan-1  H4  0.020
 T7A  plan-1  O   0.020
 T7A  plan-2  C6  0.020
 T7A  plan-2  C8  0.020
 T7A  plan-2  N   0.020
 T7A  plan-2  O1  0.020
 T7A  plan-2  H6  0.020
 T7A  plan-2  C7  0.020

