# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 00:17:36 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C(/c1cccnc1)c2ccc(O)cc2O
#
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
 TQL  TQL  4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol  ligand  27  17  .  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_TQL
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
 TQL  CAM  C  CR16  0  -0.149  -2.0375   0.9073  -1.2001
 TQL  CAN  C  CR16  0  -0.319  -3.1377   1.7329  -1.0354
 TQL  CAO  C  CR16  0  -0.060  -3.7876   1.7341   0.1897
 TQL  NAP  N  N     0  -0.400  -3.4066   0.9828   1.2164
 TQL  CAQ  C  CR16  0  -0.055  -2.3531   0.1950   1.0530
 TQL  CAL  C  CR6   0  -0.107  -1.6300   0.1191  -0.1322
 TQL  CAI  C  C     0   0.277  -0.4642  -0.7914  -0.2448
 TQL  NAJ  N  N     0  -0.216  -0.6035  -2.0284  -0.5404
 TQL  OAK  O  OH1   0  -0.534  -1.8846  -2.4229  -0.7477
 TQL  CAH  C  CR6   0  -0.129   0.8852  -0.2733  -0.0119
 TQL  CAG  C  CR16  0  -0.293   1.0765   1.0662   0.3372
 TQL  CAF  C  CR16  0  -0.400   2.3272   1.6026   0.5637
 TQL  CAD  C  CR6   0   0.370   3.4494   0.7811   0.4420
 TQL  OAE  O  OH1   0  -0.624   4.6977   1.2306   0.6446
 TQL  CAC  C  CR16  0  -0.439   3.2989  -0.5561   0.0996
 TQL  CAB  C  CR6   0   0.376   2.0355  -1.0899  -0.1256
 TQL  OAA  O  OH1   0  -0.633   1.9693  -2.3834  -0.4477
 TQL  HAM  H  HCR6  0   0.278  -1.5028   0.8803  -2.1411
 TQL  HAN  H  HCR6  0   0.278  -3.4874   2.3646  -1.8399
 TQL  HAO  H  HCR6  0   0.271  -4.6516   2.3697   0.3479
 TQL  HAQ  H  HCR6  0   0.268  -2.0588  -0.4069   1.9067
 TQL  HAK  H  HOH1  0   0.483  -1.8139  -3.3625  -0.9505
 TQL  HAG  H  HCR6  0   0.263   0.2176   1.7164   0.4349
 TQL  HAF  H  HCR6  0   0.273   2.4300   2.6472   0.8310
 TQL  HAE  H  HOH1  0   0.478   4.6859   2.1657   0.8772
 TQL  HAC  H  HCR6  0   0.272   4.1690  -1.1945   0.0057
 TQL  HAA  H  HOH1  0   0.470   1.0251  -2.6302  -0.5721

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
 TQL  CAM  CAN  aromatic  1.385  0.020  1.385
 TQL  CAM  CAL  aromatic  1.388  0.020  1.388
 TQL  CAN  CAO  aromatic  1.387  0.020  1.387
 TQL  CAO  NAP  aromatic  1.328  0.020  1.328
 TQL  NAP  CAQ  aromatic  1.326  0.020  1.326
 TQL  CAQ  CAL  aromatic  1.390  0.020  1.390
 TQL  CAL  CAI  single    1.484  0.020  1.484
 TQL  CAI  NAJ  double    1.279  0.020  1.279
 TQL  CAI  CAH  single    1.464  0.020  1.464
 TQL  NAJ  OAK  single    1.356  0.020  1.356
 TQL  CAH  CAG  aromatic  1.397  0.020  1.397
 TQL  CAH  CAB  aromatic  1.415  0.020  1.415
 TQL  CAG  CAF  aromatic  1.380  0.020  1.380
 TQL  CAF  CAD  aromatic  1.396  0.020  1.396
 TQL  CAD  OAE  single    1.342  0.020  1.342
 TQL  CAD  CAC  aromatic  1.389  0.020  1.389
 TQL  CAC  CAB  aromatic  1.390  0.020  1.390
 TQL  CAB  OAA  single    1.335  0.020  1.335
 TQL  CAM  HAM  single    0.930  0.020  1.080
 TQL  CAN  HAN  single    0.930  0.020  1.080
 TQL  CAO  HAO  single    0.930  0.020  1.080
 TQL  CAQ  HAQ  single    0.930  0.020  1.080
 TQL  OAK  HAK  single    0.850  0.020  0.980
 TQL  CAG  HAG  single    0.930  0.020  1.080
 TQL  CAF  HAF  single    0.930  0.020  1.080
 TQL  OAE  HAE  single    0.850  0.020  0.980
 TQL  CAC  HAC  single    0.930  0.020  1.080
 TQL  OAA  HAA  single    0.850  0.020  0.980

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
 TQL  HAM  CAM  CAL  120.62  3.000
 TQL  HAM  CAM  CAN  120.69  3.000
 TQL  CAL  CAM  CAN  118.68  3.000
 TQL  HAN  CAN  CAO  120.36  3.000
 TQL  HAN  CAN  CAM  121.11  3.000
 TQL  CAO  CAN  CAM  118.53  3.000
 TQL  HAO  CAO  NAP  116.58  3.000
 TQL  HAO  CAO  CAN  120.19  3.000
 TQL  NAP  CAO  CAN  123.23  3.000
 TQL  CAQ  NAP  CAO  117.96  3.000
 TQL  HAQ  CAQ  CAL  119.95  3.000
 TQL  HAQ  CAQ  NAP  116.62  3.000
 TQL  CAL  CAQ  NAP  123.43  3.000
 TQL  CAI  CAL  CAQ  120.45  3.000
 TQL  CAI  CAL  CAM  121.38  3.000
 TQL  CAQ  CAL  CAM  118.16  3.000
 TQL  CAH  CAI  NAJ  118.63  3.000
 TQL  CAH  CAI  CAL  119.67  3.000
 TQL  NAJ  CAI  CAL  121.70  3.000
 TQL  OAK  NAJ  CAI  114.79  3.000
 TQL  HAK  OAK  NAJ  104.27  3.000
 TQL  CAB  CAH  CAG  117.51  3.000
 TQL  CAB  CAH  CAI  122.15  3.000
 TQL  CAG  CAH  CAI  120.34  3.000
 TQL  HAG  CAG  CAF  118.12  3.000
 TQL  HAG  CAG  CAH  119.35  3.000
 TQL  CAF  CAG  CAH  122.53  3.000
 TQL  HAF  CAF  CAD  120.84  3.000
 TQL  HAF  CAF  CAG  120.10  3.000
 TQL  CAD  CAF  CAG  119.05  3.000
 TQL  CAC  CAD  OAE  117.42  3.000
 TQL  CAC  CAD  CAF  120.07  3.000
 TQL  OAE  CAD  CAF  122.51  3.000
 TQL  HAE  OAE  CAD  110.48  3.000
 TQL  HAC  CAC  CAB  119.32  3.000
 TQL  HAC  CAC  CAD  120.12  3.000
 TQL  CAB  CAC  CAD  120.56  3.000
 TQL  OAA  CAB  CAC  117.16  3.000
 TQL  OAA  CAB  CAH  122.57  3.000
 TQL  CAC  CAB  CAH  120.27  3.000
 TQL  HAA  OAA  CAB  108.74  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
 TQL  CONST_01  NAP  CAO  CAN  CAM    0.00   0.0  0
 TQL  CONST_02  NAP  CAQ  CAL  CAM    0.00   0.0  0
 TQL  CONST_03  CAQ  CAL  CAM  CAN    0.00   0.0  0
 TQL  CONST_04  CAQ  NAP  CAO  CAN    0.00   0.0  0
 TQL  CONST_05  CAL  CAM  CAN  CAO    0.00   0.0  0
 TQL  CONST_06  CAL  CAQ  NAP  CAO    0.00   0.0  0
 TQL  CONST_07  CAD  CAF  CAG  CAH    0.00   0.0  0
 TQL  CONST_08  CAD  CAC  CAB  CAH    0.00   0.0  0
 TQL  CONST_09  CAC  CAB  CAH  CAG    0.00   0.0  0
 TQL  CONST_10  CAC  CAD  CAF  CAG    0.00   0.0  0
 TQL  CONST_11  CAB  CAH  CAG  CAF    0.00   0.0  0
 TQL  CONST_12  CAB  CAC  CAD  CAF    0.00   0.0  0
 TQL  CONST_13  CAI  CAL  CAM  CAN  180.00   0.0  0
 TQL  CONST_14  CAI  CAL  CAQ  NAP  180.00   0.0  0
 TQL  CONST_15  CAF  CAG  CAH  CAI  180.00   0.0  0
 TQL  CONST_16  CAC  CAB  CAH  CAI  180.00   0.0  0
 TQL  CONST_17  OAA  CAB  CAH  CAG  180.00   0.0  0
 TQL  CONST_18  OAE  CAD  CAF  CAG  180.00   0.0  0
 TQL  CONST_19  OAA  CAB  CAC  CAD  180.00   0.0  0
 TQL  CONST_20  CAB  CAC  CAD  OAE  180.00   0.0  0
 TQL  CONST_21  HAO  CAO  CAN  CAM  180.00   0.0  0
 TQL  CONST_22  HAQ  CAQ  CAL  CAM  180.00   0.0  0
 TQL  CONST_23  HAM  CAM  CAN  CAO  180.00   0.0  0
 TQL  CONST_24  HAN  CAN  CAO  NAP  180.00   0.0  0
 TQL  CONST_25  HAF  CAF  CAG  CAH  180.00   0.0  0
 TQL  CONST_26  HAC  CAC  CAB  CAH  180.00   0.0  0
 TQL  CONST_27  HAG  CAG  CAF  CAD  180.00   0.0  0
 TQL  Var_01    CAH  CAI  CAL  CAM   84.91  30.0  2
 TQL  Var_02    CAG  CAH  CAI  CAL    1.09  30.0  2

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
 TQL  plan-1  CAM  0.020
 TQL  plan-1  CAN  0.020
 TQL  plan-1  CAO  0.020
 TQL  plan-1  NAP  0.020
 TQL  plan-1  CAQ  0.020
 TQL  plan-1  CAL  0.020
 TQL  plan-1  CAI  0.020
 TQL  plan-1  HAM  0.020
 TQL  plan-1  HAN  0.020
 TQL  plan-1  HAO  0.020
 TQL  plan-1  HAQ  0.020
 TQL  plan-2  CAI  0.020
 TQL  plan-2  CAH  0.020
 TQL  plan-2  CAG  0.020
 TQL  plan-2  CAF  0.020
 TQL  plan-2  CAD  0.020
 TQL  plan-2  OAE  0.020
 TQL  plan-2  CAC  0.020
 TQL  plan-2  CAB  0.020
 TQL  plan-2  OAA  0.020
 TQL  plan-2  HAG  0.020
 TQL  plan-2  HAF  0.020
 TQL  plan-2  HAC  0.020
 TQL  plan-3  CAL  0.020
 TQL  plan-3  CAI  0.020
 TQL  plan-3  NAJ  0.020
 TQL  plan-3  OAK  0.020
 TQL  plan-3  CAH  0.020

