# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 21:08:13 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1cc(ccn1)c2n[nH]nn2
#
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
 CQK  CQK  ~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide  ligand  21  15  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQK
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
 CQK  CAG  C  CR5   0   0.373  -2.3124  -0.1102  -0.0131
 CQK  CAH  C  CR6   0   0.128   1.3951   0.2672   0.0622
 CQK  CAJ  C  CR16  0  -0.338   0.1494  -0.3369   0.0402
 CQK  CAK  C  CR16  0  -0.048   0.4948   2.3559   0.0279
 CQK  CAL  C  CR6   0   0.166  -0.9779   0.4771   0.0099
 CQK  CAM  C  CR16  0  -0.350  -0.7979   1.8549   0.0041
 CQK  NAC  N  NR15  0  -0.221  -4.3279  -0.3580  -0.0413
 CQK  NAD  N  N     0  -0.049  -3.8425  -1.5627  -0.0406
 CQK  NAE  N  N     0  -0.252  -3.4328   0.5865  -0.0248
 CQK  NAF  N  N     0  -0.327  -2.5592  -1.4319  -0.0226
 CQK  NAI  N  N     0  -0.436   1.5696   1.5841   0.0562
 CQK  NAO  N  NH1   0  -0.378   3.7652   0.0964   0.0419
 CQK  OAA  O  OH1   0  -0.538   4.9510  -0.5366   0.2422
 CQK  OAB  O  O     0  -0.459   2.5520  -1.8130   0.1726
 CQK  H1   H  HCR6  0   0.281   0.0630  -1.4140   0.0471
 CQK  H2   H  HCR6  0   0.282   0.6621   3.4259   0.0239
 CQK  H3   H  HCR6  0   0.285  -1.6375   2.5352  -0.0181
 CQK  H4   H  HNR5  0   0.463  -5.3237  -0.1752  -0.0525
 CQK  H5   H  HNH1  0   0.419   3.7791   1.1057   0.1013
 CQK  H6   H  HOH1  0   0.481   5.3072  -0.7298  -0.6350
 CQK  CAN  C  C     0   0.518   2.6221  -0.5985   0.1061

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
 CQK  CAK  CAM  aromatic  1.387  0.020  1.387
 CQK  CAK  NAI  aromatic  1.323  0.020  1.323
 CQK  CAM  CAL  aromatic  1.389  0.020  1.389
 CQK  NAI  CAH  aromatic  1.328  0.020  1.328
 CQK  CAL  CAG  single    1.458  0.020  1.458
 CQK  CAL  CAJ  aromatic  1.391  0.020  1.391
 CQK  NAF  CAG  aromatic  1.345  0.020  1.345
 CQK  NAF  NAD  aromatic  1.290  0.020  1.290
 CQK  CAG  NAE  aromatic  1.319  0.020  1.319
 CQK  NAD  NAC  aromatic  1.299  0.020  1.299
 CQK  CAH  CAJ  aromatic  1.385  0.020  1.385
 CQK  CAH  CAN  single    1.502  0.020  1.502
 CQK  NAE  NAC  aromatic  1.301  0.020  1.301
 CQK  CAN  NAO  single    1.339  0.020  1.339
 CQK  CAN  OAB  double    1.218  0.020  1.218
 CQK  NAO  OAA  single    1.359  0.020  1.359
 CQK  CAJ  H1   single    0.930  0.020  1.080
 CQK  CAK  H2   single    0.930  0.020  1.080
 CQK  CAM  H3   single    0.930  0.020  1.080
 CQK  NAC  H4   single    0.860  0.020  1.020
 CQK  NAO  H5   single    0.860  0.020  1.020
 CQK  OAA  H6   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
 CQK  NAF  CAG  NAE  111.29  3.000
 CQK  NAE  CAG  CAL  124.38  3.000
 CQK  NAF  CAG  CAL  124.33  3.000
 CQK  NAI  CAH  CAN  117.65  3.000
 CQK  CAN  CAH  CAJ  118.94  3.000
 CQK  NAI  CAH  CAJ  123.41  3.000
 CQK  H1   CAJ  CAL  121.25  3.000
 CQK  H1   CAJ  CAH  120.45  3.000
 CQK  CAL  CAJ  CAH  118.31  3.000
 CQK  H2   CAK  NAI  116.79  3.000
 CQK  H2   CAK  CAM  120.06  3.000
 CQK  NAI  CAK  CAM  123.15  3.000
 CQK  CAM  CAL  CAJ  118.39  3.000
 CQK  CAJ  CAL  CAG  120.42  3.000
 CQK  CAM  CAL  CAG  121.19  3.000
 CQK  H3   CAM  CAL  121.57  3.000
 CQK  H3   CAM  CAK  119.81  3.000
 CQK  CAL  CAM  CAK  118.62  3.000
 CQK  H4   NAC  NAE  123.07  3.000
 CQK  H4   NAC  NAD  122.34  3.000
 CQK  NAE  NAC  NAD  114.59  3.000
 CQK  NAF  NAD  NAC  106.12  3.000
 CQK  NAC  NAE  CAG  101.60  3.000
 CQK  NAD  NAF  CAG  106.40  3.000
 CQK  CAK  NAI  CAH  118.13  3.000
 CQK  H5   NAO  OAA  116.38  3.000
 CQK  H5   NAO  CAN  121.79  3.000
 CQK  OAA  NAO  CAN  119.74  3.000
 CQK  H6   OAA  NAO  106.32  3.000
 CQK  OAB  CAN  NAO  124.68  3.000
 CQK  OAB  CAN  CAH  121.94  3.000
 CQK  NAO  CAN  CAH  113.37  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
 CQK  CONST_01  CAK  CAM  CAL  CAG  180.00   0.0  0
 CQK  CONST_02  CAH  CAJ  CAL  CAG  180.00   0.0  0
 CQK  CONST_03  NAC  NAD  NAF  CAG    0.00   0.0  0
 CQK  CONST_04  NAD  NAC  NAE  CAG    0.00   0.0  0
 CQK  CONST_05  CAM  CAK  NAI  CAH    0.00   0.0  0
 CQK  CONST_06  CAM  CAL  CAJ  CAH    0.00   0.0  0
 CQK  CONST_07  CAK  CAM  CAL  CAJ    0.00   0.0  0
 CQK  CONST_08  NAF  CAG  CAL  CAJ    0.00   0.0  0
 CQK  CONST_09  NAE  CAG  CAL  CAJ  180.00   0.0  0
 CQK  CONST_10  CAK  NAI  CAH  CAJ    0.00   0.0  0
 CQK  CONST_11  NAI  CAK  CAM  CAL    0.00   0.0  0
 CQK  CONST_12  NAD  NAF  CAG  CAL  180.00   0.0  0
 CQK  CONST_13  NAC  NAE  CAG  CAL  180.00   0.0  0
 CQK  CONST_14  NAI  CAH  CAJ  CAL    0.00   0.0  0
 CQK  CONST_15  NAF  CAG  CAL  CAM  180.00   0.0  0
 CQK  CONST_16  NAE  CAG  CAL  CAM    0.00   0.0  0
 CQK  CONST_17  NAF  CAG  NAE  NAC    0.00   0.0  0
 CQK  CONST_18  NAE  CAG  NAF  NAD    0.00   0.0  0
 CQK  CONST_19  NAF  NAD  NAC  NAE    0.00   0.0  0
 CQK  CONST_20  CAN  CAH  NAI  CAK  180.00   0.0  0
 CQK  CONST_21  CAN  CAH  CAJ  CAL  180.00   0.0  0
 CQK  CONST_22  H3   CAM  CAL  CAG    0.00   0.0  0
 CQK  CONST_23  H1   CAJ  CAL  CAG    0.00   0.0  0
 CQK  CONST_24  H4   NAC  NAE  CAG  180.00   0.0  0
 CQK  CONST_25  H2   CAK  NAI  CAH  180.00   0.0  0
 CQK  CONST_26  OAA  NAO  CAN  CAH  180.00   0.0  0
 CQK  CONST_27  H5   NAO  CAN  CAH    0.00   0.0  0
 CQK  CONST_28  OAB  CAN  NAO  OAA    0.00   0.0  0
 CQK  Var_01    NAO  CAN  CAH  CAJ  176.17  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
 CQK  plan-1  CAG  0.020
 CQK  plan-1  CAL  0.020
 CQK  plan-1  NAC  0.020
 CQK  plan-1  NAD  0.020
 CQK  plan-1  NAE  0.020
 CQK  plan-1  NAF  0.020
 CQK  plan-1  H4   0.020
 CQK  plan-2  CAG  0.020
 CQK  plan-2  CAH  0.020
 CQK  plan-2  CAJ  0.020
 CQK  plan-2  CAK  0.020
 CQK  plan-2  CAL  0.020
 CQK  plan-2  CAM  0.020
 CQK  plan-2  NAI  0.020
 CQK  plan-2  H1   0.020
 CQK  plan-2  H2   0.020
 CQK  plan-2  H3   0.020
 CQK  plan-2  CAN  0.020
 CQK  plan-3  CAH  0.020
 CQK  plan-3  NAO  0.020
 CQK  plan-3  OAA  0.020
 CQK  plan-3  OAB  0.020
 CQK  plan-3  H5   0.020
 CQK  plan-3  CAN  0.020

