# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:09:27 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: thieno[3,2-b]pyridin-7-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccnc2ccsc12
#
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
 TR2  TR2  thieno[3,2-b]pyridin-7-ol  ligand  15  10  .  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_TR2
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
 TR2  C10   C  CR56  0  -0.302   0.0474  -0.2753   0.0126
 TR2  O01   O  OH1   0  -0.646  -1.3392  -2.2169  -0.0362
 TR2  C02   C  CR6   0   0.431  -1.2107  -0.8701   0.0178
 TR2  C03   C  CR16  0  -0.403  -2.2992  -0.0184   0.0244
 TR2  C04   C  CR16  0  -0.096  -2.0844   1.3641   0.0237
 TR2  N05   N  N     0  -0.434  -0.8963   1.9388   0.0205
 TR2  C06   C  CR56  0   0.244   0.1635   1.1250   0.0130
 TR2  C07   C  CR15  0  -0.182   1.5382   1.5362  -0.0000
 TR2  C08   C  CR15  0  -0.456   2.3843   0.4831  -0.0141
 TR2  S09   S  S2    0   0.222   1.5854  -1.0536  -0.0137
 TR2  HO01  H  HOH1  0   0.487  -1.3037  -2.5971   0.8504
 TR2  H03   H  HCR6  0   0.283  -3.3073  -0.4112   0.0213
 TR2  H04   H  HCR6  0   0.267  -2.9415   2.0277   0.0276
 TR2  H07   H  HCR5  0   0.277   1.8539   2.5694   0.0009
 TR2  H08   H  HCR5  0   0.306   3.4631   0.5123  -0.0266

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
 TR2  C10  C02   aromatic  1.392  0.020  1.392
 TR2  C10  C06   aromatic  1.405  0.020  1.405
 TR2  C10  S09   aromatic  1.724  0.020  1.724
 TR2  O01  C02   single    1.354  0.020  1.354
 TR2  O01  HO01  single    0.850  0.020  0.980
 TR2  C02  C03   aromatic  1.382  0.020  1.382
 TR2  C03  C04   aromatic  1.399  0.020  1.399
 TR2  C03  H03   single    0.930  0.020  1.080
 TR2  C04  N05   aromatic  1.320  0.020  1.320
 TR2  C04  H04   single    0.930  0.020  1.080
 TR2  N05  C06   aromatic  1.336  0.020  1.336
 TR2  C06  C07   aromatic  1.435  0.020  1.435
 TR2  C07  C08   aromatic  1.351  0.020  1.351
 TR2  C07  H07   single    0.930  0.020  1.080
 TR2  C08  S09   aromatic  1.732  0.020  1.732
 TR2  C08  H08   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
 TR2  S09   C10  C06  112.10  3.000
 TR2  S09   C10  C02  127.85  3.000
 TR2  C06   C10  C02  120.05  3.000
 TR2  HO01  O01  C02  110.59  3.000
 TR2  C03   C02  O01  122.57  3.000
 TR2  C03   C02  C10  116.66  3.000
 TR2  O01   C02  C10  120.71  3.000
 TR2  H03   C03  C04  120.12  3.000
 TR2  H03   C03  C02  120.67  3.000
 TR2  C04   C03  C02  119.21  3.000
 TR2  H04   C04  N05  116.44  3.000
 TR2  H04   C04  C03  118.92  3.000
 TR2  N05   C04  C03  124.65  3.000
 TR2  C06   N05  C04  116.67  3.000
 TR2  C07   C06  N05  125.83  3.000
 TR2  C07   C06  C10  111.39  3.000
 TR2  N05   C06  C10  122.78  3.000
 TR2  H07   C07  C08  124.23  3.000
 TR2  H07   C07  C06  123.64  3.000
 TR2  C08   C07  C06  112.13  3.000
 TR2  H08   C08  S09  119.01  3.000
 TR2  H08   C08  C07  127.23  3.000
 TR2  S09   C08  C07  113.75  3.000
 TR2  C08   S09  C10   90.62  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
 TR2  CONST_01  C04  C03  C02  C10    0.00  0.0  0
 TR2  CONST_02  C04  N05  C06  C10    0.00  0.0  0
 TR2  CONST_03  C08  C07  C06  C10    0.00  0.0  0
 TR2  CONST_04  C07  C08  S09  C10    0.00  0.0  0
 TR2  CONST_05  N05  C06  C10  C02    0.00  0.0  0
 TR2  CONST_06  C07  C06  C10  C02  180.00  0.0  0
 TR2  CONST_07  C08  S09  C10  C02  180.00  0.0  0
 TR2  CONST_08  N05  C04  C03  C02    0.00  0.0  0
 TR2  CONST_09  C06  C10  C02  C03    0.00  0.0  0
 TR2  CONST_10  S09  C10  C02  C03  180.00  0.0  0
 TR2  CONST_11  C06  N05  C04  C03    0.00  0.0  0
 TR2  CONST_12  C07  C06  N05  C04  180.00  0.0  0
 TR2  CONST_13  S09  C10  C06  N05  180.00  0.0  0
 TR2  CONST_14  C08  C07  C06  N05  180.00  0.0  0
 TR2  CONST_15  C08  S09  C10  C06    0.00  0.0  0
 TR2  CONST_16  S09  C08  C07  C06    0.00  0.0  0
 TR2  CONST_17  S09  C10  C06  C07    0.00  0.0  0
 TR2  CONST_18  C06  C10  C02  O01  180.00  0.0  0
 TR2  CONST_19  S09  C10  C02  O01    0.00  0.0  0
 TR2  CONST_20  C04  C03  C02  O01  180.00  0.0  0
 TR2  CONST_21  H03  C03  C02  C10  180.00  0.0  0
 TR2  CONST_22  H07  C07  C06  C10  180.00  0.0  0
 TR2  CONST_23  H08  C08  S09  C10  180.00  0.0  0
 TR2  CONST_24  H04  C04  C03  C02  180.00  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
 TR2  plan-1  C10  0.020
 TR2  plan-1  O01  0.020
 TR2  plan-1  C02  0.020
 TR2  plan-1  C03  0.020
 TR2  plan-1  C04  0.020
 TR2  plan-1  N05  0.020
 TR2  plan-1  C06  0.020
 TR2  plan-1  C07  0.020
 TR2  plan-1  C08  0.020
 TR2  plan-1  S09  0.020
 TR2  plan-1  H03  0.020
 TR2  plan-1  H04  0.020
 TR2  plan-1  H07  0.020
 TR2  plan-1  H08  0.020

