# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:50:32 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[nH]nc(c1)c2occc2
#
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
 7O4  7O4  '3-(furan-2-yl)-1H-pyrazole-5-carboxylic acid'  ligand  18  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7O4
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
 7O4  CAD  C  CR15   0  -0.373   2.9172   1.0838  0.0159
 7O4  CAA  C  CR15   0  -0.334   4.1156   0.3105  0.0199
 7O4  CAB  C  CR15   0  -0.011   3.7265  -0.9856  0.0316
 7O4  OAC  O  O      0  -0.417   2.3790  -1.0666  0.0341
 7O4  CAE  C  CR5    0   0.357   1.8910   0.1918  0.0248
 7O4  CAG  C  CR5    0   0.161   0.4524   0.3385  0.0250
 7O4  CAF  C  CR15   0  -0.512  -0.5327  -0.6669  0.0319
 7O4  CAJ  C  CR5    0   0.220  -1.7288   0.0186  0.0283
 7O4  CAL  C  C      0   0.369  -3.1618  -0.4430  0.0312
 7O4  OAI  O  O      0  -0.581  -3.3359  -1.6721  0.0346
 7O4  OAM  O  OC    -1  -0.599  -4.0167   0.4626  0.0294
 7O4  NAK  N  NR15   0  -0.454  -1.4000   1.3230  0.0199
 7O4  NAH  N  N      0  -0.295  -0.0987   1.5475  0.0177
 7O4  H1   H  HCR5   0   0.258   2.8304   2.1580  0.0071
 7O4  H2   H  HCR5   0   0.264   5.1302   0.6743  0.0156
 7O4  H3   H  HCR5   0   0.277   4.2661  -1.9182  0.0384
 7O4  H4   H  HCR5   0   0.260  -0.3962  -1.7351  0.0377
 7O4  H6   H  HNR5   0   0.409  -2.0515   2.0928  0.0168

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
 7O4  CAA  CAB  aromatic  1.353  0.020  1.353
 7O4  CAA  CAD  aromatic  1.426  0.020  1.426
 7O4  CAB  OAC  aromatic  1.350  0.020  1.350
 7O4  CAD  CAE  aromatic  1.360  0.020  1.360
 7O4  OAC  CAE  aromatic  1.350  0.020  1.350
 7O4  CAE  CAG  single    1.446  0.020  1.446
 7O4  CAG  NAH  aromatic  1.329  0.020  1.329
 7O4  CAG  CAF  aromatic  1.408  0.020  1.408
 7O4  NAH  NAK  aromatic  1.320  0.020  1.320
 7O4  CAF  CAJ  aromatic  1.379  0.020  1.379
 7O4  NAK  CAJ  aromatic  1.345  0.020  1.345
 7O4  CAJ  CAL  single    1.506  0.020  1.506
 7O4  CAL  OAI  deloc     1.241  0.020  1.241
 7O4  CAL  OAM  deloc     1.245  0.020  1.245
 7O4  CAD  H1   single    0.930  0.020  1.080
 7O4  CAA  H2   single    0.930  0.020  1.080
 7O4  CAB  H3   single    0.930  0.020  1.080
 7O4  CAF  H4   single    0.930  0.020  1.080
 7O4  NAK  H6   single    0.860  0.020  1.020

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
 7O4  H1   CAD  CAE  126.38  3.000
 7O4  H1   CAD  CAA  127.45  3.000
 7O4  CAE  CAD  CAA  106.17  3.000
 7O4  H2   CAA  CAB  126.43  3.000
 7O4  H2   CAA  CAD  127.44  3.000
 7O4  CAB  CAA  CAD  106.12  3.000
 7O4  H3   CAB  OAC  116.61  3.000
 7O4  H3   CAB  CAA  133.23  3.000
 7O4  OAC  CAB  CAA  110.15  3.000
 7O4  CAE  OAC  CAB  107.75  3.000
 7O4  CAG  CAE  OAC  117.02  3.000
 7O4  CAG  CAE  CAD  133.18  3.000
 7O4  OAC  CAE  CAD  109.80  3.000
 7O4  NAH  CAG  CAF  111.08  3.000
 7O4  CAF  CAG  CAE  128.60  3.000
 7O4  NAH  CAG  CAE  120.33  3.000
 7O4  H4   CAF  CAJ  127.10  3.000
 7O4  H4   CAF  CAG  128.30  3.000
 7O4  CAJ  CAF  CAG  104.60  3.000
 7O4  NAK  CAJ  CAL  122.01  3.000
 7O4  CAL  CAJ  CAF  132.32  3.000
 7O4  NAK  CAJ  CAF  105.67  3.000
 7O4  OAM  CAL  OAI  128.59  3.000
 7O4  OAM  CAL  CAJ  115.49  3.000
 7O4  OAI  CAL  CAJ  115.92  3.000
 7O4  H6   NAK  NAH  120.46  3.000
 7O4  H6   NAK  CAJ  125.61  3.000
 7O4  NAH  NAK  CAJ  113.94  3.000
 7O4  NAK  NAH  CAG  104.72  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
 7O4  CONST_01  OAC  CAB  CAA  CAD    0.00   0.0  0
 7O4  CONST_02  CAB  OAC  CAE  CAD    0.00   0.0  0
 7O4  CONST_03  NAH  CAG  CAE  CAD    0.00   0.0  0
 7O4  CONST_04  CAF  CAG  CAE  CAD  180.00   0.0  0
 7O4  CONST_05  CAE  OAC  CAB  CAA    0.00   0.0  0
 7O4  CONST_06  OAC  CAE  CAD  CAA    0.00   0.0  0
 7O4  CONST_07  CAG  CAE  CAD  CAA  180.00   0.0  0
 7O4  CONST_08  CAE  CAD  CAA  CAB    0.00   0.0  0
 7O4  CONST_09  CAG  CAE  OAC  CAB  180.00   0.0  0
 7O4  CONST_10  NAH  CAG  CAE  OAC  180.00   0.0  0
 7O4  CONST_11  CAF  CAG  CAE  OAC    0.00   0.0  0
 7O4  CONST_12  NAK  NAH  CAG  CAE  180.00   0.0  0
 7O4  CONST_13  CAJ  CAF  CAG  CAE  180.00   0.0  0
 7O4  CONST_14  CAJ  NAK  NAH  CAG    0.00   0.0  0
 7O4  CONST_15  NAK  CAJ  CAF  CAG    0.00   0.0  0
 7O4  CONST_16  NAK  NAH  CAG  CAF    0.00   0.0  0
 7O4  CONST_17  NAH  NAK  CAJ  CAF    0.00   0.0  0
 7O4  CONST_18  NAH  CAG  CAF  CAJ    0.00   0.0  0
 7O4  CONST_19  CAL  CAJ  CAF  CAG  180.00   0.0  0
 7O4  CONST_20  NAH  NAK  CAJ  CAL  180.00   0.0  0
 7O4  CONST_21  H3   CAB  CAA  CAD  180.00   0.0  0
 7O4  CONST_22  H1   CAD  CAA  CAB  180.00   0.0  0
 7O4  CONST_23  H2   CAA  CAB  OAC  180.00   0.0  0
 7O4  CONST_24  H4   CAF  CAG  CAE    0.00   0.0  0
 7O4  CONST_25  H6   NAK  NAH  CAG  180.00   0.0  0
 7O4  Var_01    OAI  CAL  CAJ  CAF   -0.18  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
 7O4  plan-1  CAD  0.020
 7O4  plan-1  CAA  0.020
 7O4  plan-1  CAB  0.020
 7O4  plan-1  OAC  0.020
 7O4  plan-1  CAE  0.020
 7O4  plan-1  CAG  0.020
 7O4  plan-1  H1   0.020
 7O4  plan-1  H2   0.020
 7O4  plan-1  H3   0.020
 7O4  plan-2  CAE  0.020
 7O4  plan-2  CAG  0.020
 7O4  plan-2  CAF  0.020
 7O4  plan-2  CAJ  0.020
 7O4  plan-2  CAL  0.020
 7O4  plan-2  NAK  0.020
 7O4  plan-2  NAH  0.020
 7O4  plan-2  H4   0.020
 7O4  plan-2  H6   0.020
 7O4  plan-3  CAJ  0.020
 7O4  plan-3  CAL  0.020
 7O4  plan-3  OAI  0.020
 7O4  plan-3  OAM  0.020

