# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:38:47 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  27  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  -0.588  -5.8856   0.6120   0.8556
 R8J  OAC   O  OC    -1  -0.589  -5.5723  -1.4891   0.1716
 R8J  CAD   C  CR15   0  -0.173   5.7935  -0.3075   0.6290
 R8J  CAE   C  CR16   0  -0.167  -3.1709   1.2120   0.4712
 R8J  CAF   C  CR16   0  -0.352  -1.8227   1.4394   0.2605
 R8J  CAG   C  CR15   0  -0.079   4.6970   0.4852   0.8195
 R8J  CAH   C  CR16   0  -0.086  -2.8485  -1.0141  -0.2623
 R8J  CAI   C  CR15   0   0.124   2.1386   1.7392  -0.7545
 R8J  NAJ   N  N      0  -0.293   5.5242  -1.1644  -0.3816
 R8J  NAK   N  N      0  -0.415  -1.5573  -0.8121  -0.4970
 R8J  NAL   N  N      0  -0.098   4.3402  -0.9414  -0.8250
 R8J  NAM   N  NR15   0  -0.442   0.7946   1.8071  -0.7574
 R8J  CAN   C  C      0   0.403  -5.1946  -0.3326   0.4337
 R8J  CAO   C  CR6    0  -0.189  -3.7182  -0.0396   0.2122
 R8J  CAP   C  CR6    0   0.475  -1.0642   0.3829  -0.2334
 R8J  CAQ   C  CR5    0  -0.041   2.5229   0.5027  -0.3592
 R8J  CAR   C  CR5    0   0.571   1.3422  -0.3078  -0.1552
 R8J  NAS   N  NR5    0  -0.348   3.8219   0.0552  -0.1123
 R8J  NAT   N  NR5    0  -0.431   0.3034   0.5502  -0.5054
 R8J  HAD   H  HCR5   0   0.282   6.7344  -0.3071   1.1532
 R8J  HAE   H  HCR6   0   0.267  -3.7956   2.0096   0.8507
 R8J  HAF   H  HCR6   0   0.285  -1.3791   2.3992   0.4870
 R8J  HAG   H  HCR5   0   0.315   4.4732   1.2766   1.5133
 R8J  HAH   H  HCR6   0   0.262  -3.2195  -2.0084  -0.4795
 R8J  HAI   H  HCR5   0   0.335   2.7274   2.5952  -1.0432
 R8J  HNAM  H  HNR5   0   0.443   0.2991   2.3607  -1.4460
 R8J  OAB   O  O      0  -0.470   1.2297  -1.4457   0.2596

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   deloc     1.244  0.020  1.244
 R8J  OAB  CAR   double    1.216  0.020  1.216
 R8J  CAN  OAC   deloc     1.245  0.020  1.245
 R8J  CAG  CAD   aromatic  1.366  0.020  1.366
 R8J  CAD  NAJ   aromatic  1.352  0.020  1.352
 R8J  CAD  HAD   single    0.930  0.020  1.080
 R8J  CAE  CAO   aromatic  1.390  0.020  1.390
 R8J  CAE  CAF   aromatic  1.383  0.020  1.383
 R8J  CAE  HAE   single    0.930  0.020  1.080
 R8J  CAF  CAP   aromatic  1.391  0.020  1.391
 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  1.390  0.020  1.390
 R8J  CAH  NAK   aromatic  1.328  0.020  1.328
 R8J  CAH  HAH   single    0.930  0.020  1.080
 R8J  NAM  CAI   single    1.346  0.020  1.346
 R8J  CAQ  CAI   double    1.354  0.020  1.354
 R8J  CAI  HAI   single    0.930  0.020  1.080
 R8J  NAL  NAJ   aromatic  1.284  0.020  1.284
 R8J  CAP  NAK   aromatic  1.319  0.020  1.319
 R8J  NAS  NAL   aromatic  1.330  0.020  1.330
 R8J  NAT  NAM   single    1.373  0.020  1.373
 R8J  NAM  HNAM  single    0.890  0.020  1.040
 R8J  CAN  CAO   single    1.521  0.020  1.521
 R8J  CAP  NAT   single    1.404  0.020  1.404
 R8J  CAR  CAQ   single    1.447  0.020  1.447
 R8J  CAQ  NAS   single    1.396  0.020  1.396
 R8J  NAT  CAR   single    1.392  0.020  1.392

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  HAD   CAD  NAJ  122.55  3.000
 R8J  HAD   CAD  CAG  129.27  3.000
 R8J  NAJ   CAD  CAG  108.18  3.000
 R8J  HAE   CAE  CAO  120.12  3.000
 R8J  HAE   CAE  CAF  119.67  3.000
 R8J  CAO   CAE  CAF  120.21  3.000
 R8J  HAF   CAF  CAP  121.65  3.000
 R8J  HAF   CAF  CAE  120.92  3.000
 R8J  CAP   CAF  CAE  117.43  3.000
 R8J  HAG   CAG  NAS  123.03  3.000
 R8J  HAG   CAG  CAD  133.11  3.000
 R8J  NAS   CAG  CAD  103.85  3.000
 R8J  HAH   CAH  CAO  119.85  3.000
 R8J  HAH   CAH  NAK  115.94  3.000
 R8J  CAO   CAH  NAK  124.21  3.000
 R8J  HAI   CAI  CAQ  130.40  3.000
 R8J  HAI   CAI  NAM  120.31  3.000
 R8J  CAQ   CAI  NAM  109.28  3.000
 R8J  NAL   NAJ  CAD  109.38  3.000
 R8J  CAP   NAK  CAH  117.77  3.000
 R8J  NAS   NAL  NAJ  107.72  3.000
 R8J  HNAM  NAM  NAT  116.75  3.000
 R8J  HNAM  NAM  CAI  121.17  3.000
 R8J  NAT   NAM  CAI  108.10  3.000
 R8J  CAO   CAN  OAC  116.28  3.000
 R8J  CAO   CAN  OAA  116.24  3.000
 R8J  OAC   CAN  OAA  127.47  3.000
 R8J  CAN   CAO  CAH  121.47  3.000
 R8J  CAN   CAO  CAE  121.88  3.000
 R8J  CAH   CAO  CAE  116.65  3.000
 R8J  NAT   CAP  NAK  115.67  3.000
 R8J  NAT   CAP  CAF  120.61  3.000
 R8J  NAK   CAP  CAF  123.71  3.000
 R8J  NAS   CAQ  CAR  123.71  3.000
 R8J  NAS   CAQ  CAI  127.49  3.000
 R8J  CAR   CAQ  CAI  108.74  3.000
 R8J  NAT   CAR  CAQ  103.19  3.000
 R8J  NAT   CAR  OAB  126.40  3.000
 R8J  CAQ   CAR  OAB  130.37  3.000
 R8J  CAQ   NAS  NAL  120.53  3.000
 R8J  CAQ   NAS  CAG  128.59  3.000
 R8J  NAL   NAS  CAG  110.87  3.000
 R8J  CAR   NAT  CAP  127.19  3.000
 R8J  CAR   NAT  NAM  110.09  3.000
 R8J  CAP   NAT  NAM  119.54  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_17  CAQ  CAR  NAT  CAP  180.00   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  Var_01    NAM  NAT  CAP  CAF  -23.60  30.0  2
 R8J  Var_02    CAI  CAQ  NAS  CAG   62.66  30.0  3
 R8J  Var_03    CAE  CAO  CAN  OAA    0.22  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

