# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 11:06:39 2022
#   Inital geometry file: a 44 line input string
#   Ligand name: 7-chloranylthieno[3,2-c]pyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(Cl)c2sccc12
#
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
 QYE  QYE  7-chloranylthieno[3,2-c]pyridin-4-amine  ligand  16  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QYE
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
 QYE  C1   C   CR6   0   0.419  45.7819  5.2661  17.6016
 QYE  N1   N   NH2   0  -0.828  46.2687  4.6172  18.6863
 QYE  S1   S   S2    0   0.252  44.8499  4.3493  13.9029
 QYE  C2   C   CR16  0  -0.052  45.1269  7.2620  16.6523
 QYE  N2   N   N     0  -0.464  45.5693  6.5692  17.7054
 QYE  C3   C   CR6   0  -0.203  44.8617  6.6976  15.4286
 QYE  C4   C   CR56  0  -0.021  45.0811  5.3261  15.2986
 QYE  C5   C   CR56  0   0.026  45.5496  4.5802  16.3807
 QYE  C6   C   CR15  0  -0.185  45.7200  3.1994  16.0421
 QYE  C7   C   CR15  0  -0.469  45.3841  2.9416  14.7587
 QYE  CL1  CL  CL    0  -0.128  44.2800  7.6227  14.0934
 QYE  H1   H   HNH2  0   0.392  46.2243  5.1052  19.5659
 QYE  H2   H   HNH2  0   0.402  46.1734  3.6183  18.7520
 QYE  H3   H   HCR6  0   0.278  44.9746  8.3250  16.8023
 QYE  H4   H   HCR5  0   0.276  46.0750  2.4365  16.7204
 QYE  H5   H   HCR5  0   0.305  45.4187  1.9916  14.2479

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
 QYE  S1   C7  aromatic  1.732  0.020  1.732
 QYE  S1   C4  aromatic  1.719  0.020  1.719
 QYE  CL1  C3  single    1.725  0.020  1.725
 QYE  C7   C6  aromatic  1.351  0.020  1.351
 QYE  C4   C3  aromatic  1.395  0.020  1.395
 QYE  C4   C5  aromatic  1.395  0.020  1.395
 QYE  C3   C2  aromatic  1.373  0.020  1.373
 QYE  C6   C5  aromatic  1.432  0.020  1.432
 QYE  C5   C1  aromatic  1.420  0.020  1.420
 QYE  C2   N2  aromatic  1.336  0.020  1.336
 QYE  C1   N2  aromatic  1.324  0.020  1.324
 QYE  C1   N1  single    1.354  0.020  1.354
 QYE  N1   H1  single    0.890  0.020  1.040
 QYE  N1   H2  single    0.890  0.020  1.040
 QYE  C2   H3  single    0.930  0.020  1.080
 QYE  C6   H4  single    0.930  0.020  1.080
 QYE  C7   H5  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
 QYE  C5   C1  N2  121.10  3.000
 QYE  N2   C1  N1  117.80  3.000
 QYE  C5   C1  N1  121.07  3.000
 QYE  H2   N1  H1  114.85  3.000
 QYE  H2   N1  C1  119.61  3.000
 QYE  H1   N1  C1  116.84  3.000
 QYE  C7   S1  C4   91.10  3.000
 QYE  H3   C2  C3  119.94  3.000
 QYE  H3   C2  N2  116.47  3.000
 QYE  C3   C2  N2  123.59  3.000
 QYE  C2   N2  C1  120.11  3.000
 QYE  CL1  C3  C4  120.54  3.000
 QYE  C4   C3  C2  117.17  3.000
 QYE  CL1  C3  C2  122.29  3.000
 QYE  C5   C4  C3  120.41  3.000
 QYE  C5   C4  S1  111.78  3.000
 QYE  C3   C4  S1  127.81  3.000
 QYE  C6   C5  C4  111.85  3.000
 QYE  C6   C5  C1  130.53  3.000
 QYE  C4   C5  C1  117.63  3.000
 QYE  H4   C6  C7  122.89  3.000
 QYE  H4   C6  C5  124.85  3.000
 QYE  C7   C6  C5  112.26  3.000
 QYE  H5   C7  C6  127.55  3.000
 QYE  H5   C7  S1  119.44  3.000
 QYE  C6   C7  S1  113.01  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
 QYE  CONST_01  S1   C4  C5  C1  180.00  0.0  0
 QYE  CONST_02  C3   C4  C5  C1    0.00  0.0  0
 QYE  CONST_03  C7   C6  C5  C1  180.00  0.0  0
 QYE  CONST_04  C3   C2  N2  C1    0.00  0.0  0
 QYE  CONST_05  C5   C6  C7  S1    0.00  0.0  0
 QYE  CONST_06  C2   C3  C4  S1  180.00  0.0  0
 QYE  CONST_07  C6   C5  C4  S1    0.00  0.0  0
 QYE  CONST_08  C5   C4  C3  C2    0.00  0.0  0
 QYE  CONST_09  C5   C1  N2  C2    0.00  0.0  0
 QYE  CONST_10  C4   C3  C2  N2    0.00  0.0  0
 QYE  CONST_11  C4   C5  C1  N2    0.00  0.0  0
 QYE  CONST_12  C6   C5  C1  N2  180.00  0.0  0
 QYE  CONST_13  C7   S1  C4  C3  180.00  0.0  0
 QYE  CONST_14  C6   C5  C4  C3  180.00  0.0  0
 QYE  CONST_15  C6   C7  S1  C4    0.00  0.0  0
 QYE  CONST_16  C7   C6  C5  C4    0.00  0.0  0
 QYE  CONST_17  C7   S1  C4  C5    0.00  0.0  0
 QYE  CONST_18  C4   C5  C1  N1  180.00  0.0  0
 QYE  CONST_19  C6   C5  C1  N1    0.00  0.0  0
 QYE  CONST_20  C2   N2  C1  N1  180.00  0.0  0
 QYE  CONST_21  CL1  C3  C4  S1    0.00  0.0  0
 QYE  CONST_22  CL1  C3  C2  N2  180.00  0.0  0
 QYE  CONST_23  CL1  C3  C4  C5  180.00  0.0  0
 QYE  CONST_24  H4   C6  C5  C1    0.00  0.0  0
 QYE  CONST_25  H3   C2  N2  C1  180.00  0.0  0
 QYE  CONST_26  H5   C7  S1  C4  180.00  0.0  0
 QYE  CONST_27  H1   N1  C1  N2    0.00  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
 QYE  plan-1  C1   0.020
 QYE  plan-1  N1   0.020
 QYE  plan-1  S1   0.020
 QYE  plan-1  C2   0.020
 QYE  plan-1  N2   0.020
 QYE  plan-1  C3   0.020
 QYE  plan-1  C4   0.020
 QYE  plan-1  C5   0.020
 QYE  plan-1  C6   0.020
 QYE  plan-1  C7   0.020
 QYE  plan-1  CL1  0.020
 QYE  plan-1  H3   0.020
 QYE  plan-1  H4   0.020
 QYE  plan-1  H5   0.020
 QYE  plan-2  C1   0.020
 QYE  plan-2  N1   0.020
 QYE  plan-2  H1   0.020
 QYE  plan-2  H2   0.020

