# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 10:31:37 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=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
 R8J  R8J  '6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid'  ligand  28  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_R8J
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
 R8J  OAA   O  O     0  -0.434  -5.9679   0.3816  -0.6039
 R8J  OAC   O  OH1   0  -0.593  -5.4669  -1.5548   0.3878
 R8J  CAD   C  CR15  0  -0.174   5.8615  -0.4430  -0.1165
 R8J  CAE   C  CR16  0  -0.130  -3.2348   1.1311  -0.5566
 R8J  CAF   C  CR16  0  -0.358  -1.8882   1.4155  -0.4926
 R8J  CAG   C  CR15  0  -0.076   4.8730   0.2290   0.5447
 R8J  CAH   C  CR16  0  -0.043  -2.7827  -0.9485   0.5098
 R8J  CAI   C  CR15  0   0.133   2.1300   1.9222  -0.0240
 R8J  NAJ   N  N     0  -0.291   5.3509  -0.9066  -1.2801
 R8J  NAK   N  N     0  -0.416  -1.4902  -0.6784   0.5975
 R8J  NAL   N  N     0  -0.098   4.1205  -0.5562  -1.3757
 R8J  NAM   N  NR15  0  -0.446   0.7891   1.9866   0.0909
 R8J  CAN   C  C     0   0.534  -5.1579  -0.3744  -0.1254
 R8J  CAO   C  CR6   0  -0.177  -3.7105  -0.0759  -0.0502
 R8J  CAP   C  CR6   0   0.517  -1.0564   0.4675   0.1038
 R8J  CAQ   C  CR5   0  -0.038   2.5186   0.6284  -0.0929
 R8J  CAR   C  CR5   0   0.581   1.3534  -0.2163   0.0524
 R8J  NAS   N  NR5   0  -0.350   3.8104   0.1345  -0.2811
 R8J  NAT   N  NR5   0  -0.437   0.3127   0.7049   0.2270
 R8J  HOAC  H  HOH1  0   0.492  -6.4211  -1.7096   0.3212
 R8J  HAD   H  HCR5  0   0.283   6.8838  -0.6135   0.1761
 R8J  HAE   H  HCR6  0   0.289  -3.9104   1.8423  -1.0121
 R8J  HAF   H  HCR6  0   0.300  -1.5017   2.3344  -0.9082
 R8J  HAG   H  HCR5  0   0.315   4.8333   0.7386   1.4918
 R8J  HAH   H  HCR6  0   0.286  -3.0886  -1.9027   0.9201
 R8J  HAI   H  HCR5  0   0.339   2.7162   2.8274  -0.0362
 R8J  HNAM  H  HNR5  0   0.446   0.3551   2.6929   0.6739
 R8J  OAB   O  O     0  -0.453   1.2453  -1.4231  -0.0002

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
 R8J  OAA  CAN   double    1.207  0.020  1.207
 R8J  OAB  CAR   double    1.213  0.020  1.213
 R8J  CAN  OAC   single    1.324  0.020  1.324
 R8J  OAC  HOAC  single    0.850  0.020  0.980
 R8J  CAG  CAD   aromatic  1.366  0.020  1.366
 R8J  CAD  NAJ   aromatic  1.353  0.020  1.353
 R8J  CAD  HAD   single    0.930  0.020  1.080
 R8J  CAE  CAO   aromatic  1.393  0.020  1.393
 R8J  CAE  CAF   aromatic  1.378  0.020  1.378
 R8J  CAE  HAE   single    0.930  0.020  1.080
 R8J  CAF  CAP   aromatic  1.395  0.020  1.395
 R8J  CAF  HAF   single    0.930  0.020  1.080
 R8J  CAG  NAS   aromatic  1.349  0.020  1.349
 R8J  CAG  HAG   single    0.930  0.020  1.080
 R8J  CAO  CAH   aromatic  1.391  0.020  1.391
 R8J  CAH  NAK   aromatic  1.323  0.020  1.323
 R8J  CAH  HAH   single    0.930  0.020  1.080
 R8J  NAM  CAI   single    1.347  0.020  1.347
 R8J  CAQ  CAI   double    1.353  0.020  1.353
 R8J  CAI  HAI   single    0.930  0.020  1.080
 R8J  NAL  NAJ   aromatic  1.283  0.020  1.283
 R8J  CAP  NAK   aromatic  1.321  0.020  1.321
 R8J  NAS  NAL   aromatic  1.331  0.020  1.331
 R8J  NAT  NAM   single    1.374  0.020  1.374
 R8J  NAM  HNAM  single    0.890  0.020  1.040
 R8J  CAN  CAO   single    1.480  0.020  1.480
 R8J  CAP  NAT   single    1.395  0.020  1.395
 R8J  CAR  CAQ   single    1.447  0.020  1.447
 R8J  CAQ  NAS   single    1.396  0.020  1.396
 R8J  NAT  CAR   single    1.401  0.020  1.401

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
 R8J  HOAC  OAC  CAN  110.22  3.000
 R8J  HAD   CAD  NAJ  122.53  3.000
 R8J  HAD   CAD  CAG  129.30  3.000
 R8J  NAJ   CAD  CAG  108.17  3.000
 R8J  HAE   CAE  CAO  120.64  3.000
 R8J  HAE   CAE  CAF  119.63  3.000
 R8J  CAO   CAE  CAF  119.72  3.000
 R8J  HAF   CAF  CAP  121.96  3.000
 R8J  HAF   CAF  CAE  120.50  3.000
 R8J  CAP   CAF  CAE  117.54  3.000
 R8J  HAG   CAG  NAS  122.87  3.000
 R8J  HAG   CAG  CAD  133.28  3.000
 R8J  NAS   CAG  CAD  103.84  3.000
 R8J  HAH   CAH  CAO  121.11  3.000
 R8J  HAH   CAH  NAK  115.51  3.000
 R8J  CAO   CAH  NAK  123.37  3.000
 R8J  HAI   CAI  CAQ  130.24  3.000
 R8J  HAI   CAI  NAM  120.11  3.000
 R8J  CAQ   CAI  NAM  109.64  3.000
 R8J  NAL   NAJ  CAD  109.42  3.000
 R8J  CAP   NAK  CAH  118.23  3.000
 R8J  NAS   NAL  NAJ  107.69  3.000
 R8J  HNAM  NAM  NAT  116.39  3.000
 R8J  HNAM  NAM  CAI  120.57  3.000
 R8J  NAT   NAM  CAI  107.99  3.000
 R8J  CAO   CAN  OAC  112.86  3.000
 R8J  CAO   CAN  OAA  123.38  3.000
 R8J  OAC   CAN  OAA  123.76  3.000
 R8J  CAN   CAO  CAH  123.11  3.000
 R8J  CAN   CAO  CAE  119.37  3.000
 R8J  CAH   CAO  CAE  117.52  3.000
 R8J  NAT   CAP  NAK  115.91  3.000
 R8J  NAT   CAP  CAF  120.49  3.000
 R8J  NAK   CAP  CAF  123.60  3.000
 R8J  NAS   CAQ  CAR  123.54  3.000
 R8J  NAS   CAQ  CAI  127.68  3.000
 R8J  CAR   CAQ  CAI  108.78  3.000
 R8J  NAT   CAR  CAQ  103.12  3.000
 R8J  NAT   CAR  OAB  126.41  3.000
 R8J  CAQ   CAR  OAB  130.43  3.000
 R8J  CAQ   NAS  NAL  120.67  3.000
 R8J  CAQ   NAS  CAG  128.44  3.000
 R8J  NAL   NAS  CAG  110.87  3.000
 R8J  CAR   NAT  CAP  127.32  3.000
 R8J  CAR   NAT  NAM  110.09  3.000
 R8J  CAP   NAT  NAM  119.36  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
 R8J  CONST_01  NAL   NAS  CAG  CAD    0.00   0.0  0
 R8J  CONST_02  NAS   NAL  NAJ  CAD    0.00   0.0  0
 R8J  CONST_03  NAK   CAH  CAO  CAE    0.00   0.0  0
 R8J  CONST_04  NAK   CAP  CAF  CAE    0.00   0.0  0
 R8J  CONST_05  CAH   CAO  CAE  CAF    0.00   0.0  0
 R8J  CONST_06  CAH   NAK  CAP  CAF    0.00   0.0  0
 R8J  CONST_07  NAL   NAJ  CAD  CAG    0.00   0.0  0
 R8J  CONST_08  NAJ   NAL  NAS  CAG    0.00   0.0  0
 R8J  CONST_09  NAS   CAG  CAD  NAJ    0.00   0.0  0
 R8J  CONST_10  CAP   CAF  CAE  CAO    0.00   0.0  0
 R8J  CONST_11  CAP   NAK  CAH  CAO    0.00   0.0  0
 R8J  CONST_12  CAQ   NAS  CAG  CAD  180.00   0.0  0
 R8J  CONST_13  NAT   CAP  CAF  CAE  180.00   0.0  0
 R8J  CONST_14  NAT   CAP  NAK  CAH  180.00   0.0  0
 R8J  CONST_15  CAQ   NAS  NAL  NAJ  180.00   0.0  0
 R8J  CONST_16  CAQ   CAR  NAT  NAM    0.00   0.0  0
 R8J  CONST_18  CAN   CAO  CAE  CAF  180.00   0.0  0
 R8J  CONST_19  CAN   CAO  CAH  NAK  180.00   0.0  0
 R8J  CONST_20  NAM   NAT  CAR  OAB  180.00   0.0  0
 R8J  CONST_21  CAP   NAT  CAR  OAB    0.00   0.0  0
 R8J  CONST_22  HAH   CAH  CAO  CAE  180.00   0.0  0
 R8J  CONST_23  HAE   CAE  CAO  CAH  180.00   0.0  0
 R8J  CONST_24  HAG   CAG  CAD  NAJ  180.00   0.0  0
 R8J  CONST_25  HAF   CAF  CAP  NAK  180.00   0.0  0
 R8J  CONST_26  HAD   CAD  NAJ  NAL  180.00   0.0  0
 R8J  CONST_27  HOAC  OAC  CAN  CAO  180.00   0.0  0
 R8J  Var_01    NAM   NAT  CAP  CAF   17.03  30.0  2
 R8J  Var_02    CAI   CAQ  NAS  CAG   66.03  30.0  1
 R8J  Var_03    CAE   CAO  CAN  OAA   -0.29  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
 R8J  plan-1  CAD   0.020
 R8J  plan-1  CAG   0.020
 R8J  plan-1  NAJ   0.020
 R8J  plan-1  NAL   0.020
 R8J  plan-1  CAQ   0.020
 R8J  plan-1  NAS   0.020
 R8J  plan-1  HAD   0.020
 R8J  plan-1  HAG   0.020
 R8J  plan-2  CAI   0.020
 R8J  plan-2  NAM   0.020
 R8J  plan-2  CAP   0.020
 R8J  plan-2  CAQ   0.020
 R8J  plan-2  CAR   0.020
 R8J  plan-2  NAS   0.020
 R8J  plan-2  NAT   0.020
 R8J  plan-2  HAI   0.020
 R8J  plan-2  HNAM  0.020
 R8J  plan-2  OAB   0.020
 R8J  plan-3  CAE   0.020
 R8J  plan-3  CAF   0.020
 R8J  plan-3  CAH   0.020
 R8J  plan-3  NAK   0.020
 R8J  plan-3  CAN   0.020
 R8J  plan-3  CAO   0.020
 R8J  plan-3  CAP   0.020
 R8J  plan-3  NAT   0.020
 R8J  plan-3  HAE   0.020
 R8J  plan-3  HAF   0.020
 R8J  plan-3  HAH   0.020
 R8J  plan-4  OAA   0.020
 R8J  plan-4  OAC   0.020
 R8J  plan-4  CAN   0.020
 R8J  plan-4  CAO   0.020
 R8J  plan-4  HOAC  0.020

