# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:18:44 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-methylthieno[2,3-b]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1sc2ncccc2c1
#
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
 8TJ  8TJ  N-methylthieno[2,3-b]pyridine-2-carboxamide  ligand  21  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8TJ
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
 8TJ  N1  N  NH1   0  -0.654   3.1359   0.5462  -0.0057
 8TJ  C4  C  CR15  0  -0.213  -0.0292  -1.3137   0.0017
 8TJ  C5  C  CR56  0   0.142  -1.3730  -0.8367   0.0166
 8TJ  C6  C  CR16  0  -0.190  -2.5882  -1.5255   0.0281
 8TJ  C7  C  CR16  0  -0.322  -3.7518  -0.7853   0.0366
 8TJ  C8  C  CR16  0  -0.076  -3.6793   0.6120   0.0353
 8TJ  C1  C  CH3   0  -0.513   4.5774   0.4425  -0.0263
 8TJ  C2  C  C     0   0.555   2.3507  -0.5375  -0.0304
 8TJ  C3  C  CR5   0  -0.299   0.8832  -0.3109  -0.0078
 8TJ  N2  N  N     0  -0.406  -2.5427   1.2904   0.0257
 8TJ  C9  C  CR56  0  -0.026  -1.4375   0.5669   0.0167
 8TJ  S1  S  S2    0   0.213   0.1494   1.2706  -0.0007
 8TJ  O1  O  O     0  -0.482   2.7929  -1.6777  -0.0724
 8TJ  H1  H  HNH1  0   0.412   2.7422   1.4708   0.0532
 8TJ  H3  H  HCR6  0   0.281  -2.6123  -2.6075   0.0290
 8TJ  H4  H  HCR6  0   0.280  -4.7185  -1.2685   0.0439
 8TJ  H5  H  HCR6  0   0.275  -4.5895   1.2000   0.0422
 8TJ  H6  H  HCH3  0   0.244   4.9520  -0.1145   0.8329
 8TJ  H7  H  HCH3  0   0.244   4.9300  -0.0453  -0.9350
 8TJ  H8  H  HCH3  0   0.254   4.9900   1.4462   0.0074
 8TJ  H2  H  HCR5  0   0.281   0.2386  -2.3607  -0.0040

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
 8TJ  C7  C6  aromatic  1.379  0.020  1.379
 8TJ  C7  C8  aromatic  1.399  0.020  1.399
 8TJ  C6  C5  aromatic  1.397  0.020  1.397
 8TJ  C8  N2  aromatic  1.324  0.020  1.324
 8TJ  C5  C4  aromatic  1.426  0.020  1.426
 8TJ  C5  C9  aromatic  1.405  0.020  1.405
 8TJ  N2  C9  aromatic  1.321  0.020  1.321
 8TJ  C4  C3  aromatic  1.356  0.020  1.356
 8TJ  C9  S1  aromatic  1.736  0.020  1.736
 8TJ  C3  S1  aromatic  1.743  0.020  1.743
 8TJ  C3  C2  single    1.485  0.020  1.485
 8TJ  N1  C2  single    1.338  0.020  1.338
 8TJ  N1  C1  single    1.445  0.020  1.445
 8TJ  C2  O1  double    1.224  0.020  1.224
 8TJ  N1  H1  single    0.860  0.020  1.020
 8TJ  C4  H2  single    0.930  0.020  1.080
 8TJ  C6  H3  single    0.930  0.020  1.080
 8TJ  C7  H4  single    0.930  0.020  1.080
 8TJ  C8  H5  single    0.930  0.020  1.080
 8TJ  C1  H6  single    0.970  0.020  1.090
 8TJ  C1  H7  single    0.970  0.020  1.090
 8TJ  C1  H8  single    0.970  0.020  1.090

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
 8TJ  H1  N1  C2  121.02  3.000
 8TJ  H1  N1  C1  117.18  3.000
 8TJ  C2  N1  C1  121.79  3.000
 8TJ  H2  C4  C3  123.35  3.000
 8TJ  H2  C4  C5  123.89  3.000
 8TJ  C3  C4  C5  112.76  3.000
 8TJ  C9  C5  C6  116.91  3.000
 8TJ  C9  C5  C4  112.17  3.000
 8TJ  C6  C5  C4  130.92  3.000
 8TJ  H3  C6  C7  121.19  3.000
 8TJ  H3  C6  C5  120.82  3.000
 8TJ  C7  C6  C5  117.99  3.000
 8TJ  H4  C7  C8  119.53  3.000
 8TJ  H4  C7  C6  120.98  3.000
 8TJ  C8  C7  C6  119.49  3.000
 8TJ  H5  C8  N2  116.30  3.000
 8TJ  H5  C8  C7  119.89  3.000
 8TJ  N2  C8  C7  123.81  3.000
 8TJ  H8  C1  H7  108.46  3.000
 8TJ  H8  C1  H6  108.49  3.000
 8TJ  H7  C1  H6  108.49  3.000
 8TJ  H8  C1  N1  108.20  3.000
 8TJ  H7  C1  N1  111.51  3.000
 8TJ  H6  C1  N1  111.60  3.000
 8TJ  O1  C2  C3  119.99  3.000
 8TJ  O1  C2  N1  122.89  3.000
 8TJ  C3  C2  N1  117.12  3.000
 8TJ  S1  C3  C2  123.66  3.000
 8TJ  C2  C3  C4  123.52  3.000
 8TJ  S1  C3  C4  112.81  3.000
 8TJ  C9  N2  C8  115.96  3.000
 8TJ  S1  C9  N2  122.87  3.000
 8TJ  S1  C9  C5  111.28  3.000
 8TJ  N2  C9  C5  125.84  3.000
 8TJ  C9  S1  C3   90.97  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
 8TJ  CONST_01  C7  C6  C5  C4   180.00   0.0  0
 8TJ  CONST_02  N2  C9  C5  C4   180.00   0.0  0
 8TJ  CONST_03  S1  C9  C5  C4     0.00   0.0  0
 8TJ  CONST_04  C9  S1  C3  C4     0.00   0.0  0
 8TJ  CONST_05  C8  C7  C6  C5     0.00   0.0  0
 8TJ  CONST_06  S1  C3  C4  C5     0.00   0.0  0
 8TJ  CONST_07  C8  N2  C9  C5     0.00   0.0  0
 8TJ  CONST_08  C3  S1  C9  C5     0.00   0.0  0
 8TJ  CONST_09  N2  C8  C7  C6     0.00   0.0  0
 8TJ  CONST_10  C3  C4  C5  C6   180.00   0.0  0
 8TJ  CONST_11  N2  C9  C5  C6     0.00   0.0  0
 8TJ  CONST_12  S1  C9  C5  C6   180.00   0.0  0
 8TJ  CONST_13  C9  C5  C6  C7     0.00   0.0  0
 8TJ  CONST_14  C9  N2  C8  C7     0.00   0.0  0
 8TJ  CONST_15  S1  C9  N2  C8   180.00   0.0  0
 8TJ  CONST_16  C9  C5  C4  C3     0.00   0.0  0
 8TJ  CONST_17  N2  C9  S1  C3   180.00   0.0  0
 8TJ  CONST_18  C2  C3  C4  C5   180.00   0.0  0
 8TJ  CONST_19  C9  S1  C3  C2   180.00   0.0  0
 8TJ  CONST_20  H3  C6  C5  C4     0.00   0.0  0
 8TJ  CONST_21  H4  C7  C6  C5   180.00   0.0  0
 8TJ  CONST_22  H5  C8  C7  C6   180.00   0.0  0
 8TJ  CONST_23  H2  C4  C5  C6     0.00   0.0  0
 8TJ  CONST_24  C3  C2  N1  C1   180.00   0.0  0
 8TJ  CONST_25  H1  N1  C2  C3     0.00   0.0  0
 8TJ  CONST_26  O1  C2  N1  C1     0.00   0.0  0
 8TJ  Var_01    C4  C3  C2  N1  -178.46  30.0  2
 8TJ  Var_02    H6  C1  N1  C2   -60.32  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
 8TJ  plan-1  C4  0.020
 8TJ  plan-1  C5  0.020
 8TJ  plan-1  C6  0.020
 8TJ  plan-1  C7  0.020
 8TJ  plan-1  C8  0.020
 8TJ  plan-1  C2  0.020
 8TJ  plan-1  C3  0.020
 8TJ  plan-1  N2  0.020
 8TJ  plan-1  C9  0.020
 8TJ  plan-1  S1  0.020
 8TJ  plan-1  H3  0.020
 8TJ  plan-1  H4  0.020
 8TJ  plan-1  H5  0.020
 8TJ  plan-1  H2  0.020
 8TJ  plan-2  N1  0.020
 8TJ  plan-2  C1  0.020
 8TJ  plan-2  C2  0.020
 8TJ  plan-2  C3  0.020
 8TJ  plan-2  O1  0.020
 8TJ  plan-2  H1  0.020

