# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 22:28:10 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCNc1cc(ccn1)C(O)=O
#
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
 CQZ  CQZ  '2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid'  ligand  25  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CQZ
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
 CQZ  CAA  C  CR16   0  -0.441  -0.8370  -0.1327  -0.1300
 CQZ  CAB  C  CR6    0   0.490  -0.0984   1.0609  -0.0732
 CQZ  CAC  C  CR6    0   0.005  -2.2160  -0.0805  -0.0424
 CQZ  CAE  C  CR16   0  -0.400  -2.8243   1.1667   0.1027
 CQZ  CAF  C  CR16   0  -0.067  -2.0121   2.2840   0.1517
 CQZ  CAG  C  C      0   0.399  -3.0466  -1.3628  -0.1021
 CQZ  CAK  C  CH2    0  -0.262   2.0648  -0.1129  -0.0094
 CQZ  CAL  C  CH2    0  -0.492   3.5430   0.2243  -0.1140
 CQZ  CAM  C  CH2    0  -0.138   4.4054  -1.0056   0.0928
 CQZ  NAD  N  N      0  -0.467  -0.6874   2.2503   0.0682
 CQZ  NAJ  N  NH1    0  -0.660   1.2627   1.0760  -0.1801
 CQZ  OAH  O  OC    -1  -0.587  -4.2789  -1.2247   0.0029
 CQZ  OAI  O  O      0  -0.586  -2.4177  -2.4263  -0.2503
 CQZ  OAN  O  OH1    0  -0.673   5.7610  -0.6270  -0.0035
 CQZ  H1   H  HCR6   0   0.256  -0.3443  -1.0883  -0.2424
 CQZ  H2   H  HCR6   0   0.244  -3.8975   1.2635   0.1792
 CQZ  H3   H  HCR6   0   0.248  -2.4520   3.2698   0.2675
 CQZ  H4   H  HCH2   0   0.230   1.8107  -0.8417  -0.7843
 CQZ  H5   H  HCH2   0   0.218   1.8605  -0.5980   0.9551
 CQZ  H6   H  HCH2   0   0.237   3.7484   0.6580  -1.0964
 CQZ  H7   H  HCH2   0   0.233   3.8014   0.9779   0.6365
 CQZ  H8   H  HCH2   0   0.194   4.1811  -1.4454   1.0734
 CQZ  H9   H  HCH2   0   0.193   4.1460  -1.7629  -0.6592
 CQZ  H10  H  HNH1   0   0.372   1.6854   1.9426   0.1163
 CQZ  H12  H  HOH1   0   0.454   6.3017  -1.4050   0.1590

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
 CQZ  CAF  CAE  aromatic  1.382  0.020  1.382
 CQZ  CAF  NAD  aromatic  1.328  0.020  1.328
 CQZ  OAN  CAM  single    1.411  0.020  1.411
 CQZ  CAE  CAC  aromatic  1.395  0.020  1.395
 CQZ  NAD  CAB  aromatic  1.335  0.020  1.335
 CQZ  CAC  CAG  single    1.529  0.020  1.529
 CQZ  CAC  CAA  aromatic  1.383  0.020  1.383
 CQZ  OAI  CAG  deloc     1.244  0.020  1.244
 CQZ  CAG  OAH  deloc     1.244  0.020  1.244
 CQZ  CAL  CAM  single    1.516  0.020  1.516
 CQZ  CAL  CAK  single    1.520  0.020  1.520
 CQZ  CAB  CAA  aromatic  1.405  0.020  1.405
 CQZ  CAB  NAJ  single    1.365  0.020  1.365
 CQZ  NAJ  CAK  single    1.444  0.020  1.444
 CQZ  CAA  H1   single    0.930  0.020  1.080
 CQZ  CAE  H2   single    0.930  0.020  1.080
 CQZ  CAF  H3   single    0.930  0.020  1.080
 CQZ  CAK  H4   single    0.970  0.020  1.090
 CQZ  CAK  H5   single    0.970  0.020  1.090
 CQZ  CAL  H6   single    0.970  0.020  1.090
 CQZ  CAL  H7   single    0.970  0.020  1.090
 CQZ  CAM  H8   single    0.970  0.020  1.090
 CQZ  CAM  H9   single    0.970  0.020  1.090
 CQZ  NAJ  H10  single    0.890  0.020  1.040
 CQZ  OAN  H12  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
 CQZ  H1   CAA  CAC  119.63  3.000
 CQZ  H1   CAA  CAB  121.05  3.000
 CQZ  CAC  CAA  CAB  119.32  3.000
 CQZ  NAJ  CAB  NAD  116.00  3.000
 CQZ  NAJ  CAB  CAA  122.03  3.000
 CQZ  NAD  CAB  CAA  121.97  3.000
 CQZ  CAG  CAC  CAE  121.13  3.000
 CQZ  CAG  CAC  CAA  120.51  3.000
 CQZ  CAE  CAC  CAA  118.37  3.000
 CQZ  H2   CAE  CAF  120.58  3.000
 CQZ  H2   CAE  CAC  121.37  3.000
 CQZ  CAF  CAE  CAC  118.04  3.000
 CQZ  H3   CAF  NAD  115.72  3.000
 CQZ  H3   CAF  CAE  119.98  3.000
 CQZ  NAD  CAF  CAE  124.30  3.000
 CQZ  OAI  CAG  OAH  127.26  3.000
 CQZ  OAH  CAG  CAC  116.20  3.000
 CQZ  OAI  CAG  CAC  116.54  3.000
 CQZ  H5   CAK  H4   106.53  3.000
 CQZ  H5   CAK  NAJ  111.34  3.000
 CQZ  H4   CAK  NAJ  109.62  3.000
 CQZ  H5   CAK  CAL  109.83  3.000
 CQZ  H4   CAK  CAL  108.97  3.000
 CQZ  NAJ  CAK  CAL  110.45  3.000
 CQZ  H7   CAL  H6   107.38  3.000
 CQZ  H7   CAL  CAM  109.31  3.000
 CQZ  H6   CAL  CAM  109.72  3.000
 CQZ  H7   CAL  CAK  109.58  3.000
 CQZ  H6   CAL  CAK  109.42  3.000
 CQZ  CAM  CAL  CAK  111.34  3.000
 CQZ  H9   CAM  H8   106.68  3.000
 CQZ  H9   CAM  OAN  111.43  3.000
 CQZ  H8   CAM  OAN  111.39  3.000
 CQZ  H9   CAM  CAL  109.36  3.000
 CQZ  H8   CAM  CAL  109.30  3.000
 CQZ  OAN  CAM  CAL  108.64  3.000
 CQZ  CAF  NAD  CAB  118.01  3.000
 CQZ  H10  NAJ  CAK  116.08  3.000
 CQZ  H10  NAJ  CAB  113.84  3.000
 CQZ  CAK  NAJ  CAB  122.36  3.000
 CQZ  H12  OAN  CAM  108.17  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
 CQZ  CONST_01  CAF  CAE  CAC  CAA     0.00   0.0  0
 CQZ  CONST_02  CAF  NAD  CAB  CAA     0.00   0.0  0
 CQZ  CONST_03  CAE  CAF  NAD  CAB     0.00   0.0  0
 CQZ  CONST_04  CAE  CAC  CAA  CAB     0.00   0.0  0
 CQZ  CONST_05  NAD  CAF  CAE  CAC     0.00   0.0  0
 CQZ  CONST_06  NAD  CAB  CAA  CAC     0.00   0.0  0
 CQZ  CONST_07  CAG  CAC  CAA  CAB   180.00   0.0  0
 CQZ  CONST_08  NAJ  CAB  CAA  CAC   180.00   0.0  0
 CQZ  CONST_09  CAG  CAC  CAE  CAF   180.00   0.0  0
 CQZ  CONST_10  NAJ  CAB  NAD  CAF   180.00   0.0  0
 CQZ  CONST_11  H2   CAE  CAC  CAA   180.00   0.0  0
 CQZ  CONST_12  H3   CAF  NAD  CAB   180.00   0.0  0
 CQZ  CONST_13  H1   CAA  CAC  CAE   180.00   0.0  0
 CQZ  Var_01    OAI  CAG  CAC  CAA    -0.99  30.0  2
 CQZ  Var_02    CAL  CAK  NAJ  CAB  -177.08  30.0  3
 CQZ  Var_03    OAN  CAM  CAL  CAK  -179.46  30.0  3
 CQZ  Var_04    NAJ  CAK  CAL  CAM   178.75  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
 CQZ  plan-1  CAA  0.020
 CQZ  plan-1  CAB  0.020
 CQZ  plan-1  CAC  0.020
 CQZ  plan-1  CAE  0.020
 CQZ  plan-1  CAF  0.020
 CQZ  plan-1  CAG  0.020
 CQZ  plan-1  NAD  0.020
 CQZ  plan-1  NAJ  0.020
 CQZ  plan-1  H1   0.020
 CQZ  plan-1  H2   0.020
 CQZ  plan-1  H3   0.020
 CQZ  plan-2  CAB  0.020
 CQZ  plan-2  CAK  0.020
 CQZ  plan-2  NAJ  0.020
 CQZ  plan-2  H10  0.020
 CQZ  plan-3  CAC  0.020
 CQZ  plan-3  CAG  0.020
 CQZ  plan-3  OAH  0.020
 CQZ  plan-3  OAI  0.020

