# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 07:11:30 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2,2-di(pyrazol-1-yl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(n1cccn1)n2cccn2
#
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
 6RP  6RP  '2,2-di(pyrazol-1-yl)ethanoic acid'  ligand  22  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6RP
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
 6RP  CAD  C  CR15  0  -0.252   1.7283   0.2654   1.0643
 6RP  CAI  C  CR15  0  -0.582   2.8731   1.0142   0.9894
 6RP  CAK  C  CR15  0  -0.069   2.9768   1.3597  -0.3720
 6RP  NAL  N  N     0  -0.320   1.9768   0.8682  -1.0718
 6RP  NAE  N  NR5   0  -0.312   1.2283   0.2022  -0.1891
 6RP  CA   C  CH1   0  -0.013   0.0132  -0.4184  -0.6288
 6RP  C    C  C     0   0.532   0.0216  -1.9249  -0.3489
 6RP  O    O  O     0  -0.407   0.9976  -2.5235   0.0037
 6RP  OXT  O  OH1   0  -0.575  -1.1556  -2.4509  -0.6103
 6RP  N    N  NR5   0  -0.304  -1.1596   0.2230  -0.1059
 6RP  NAM  N  N     0  -0.288  -1.7168   1.2151  -0.8039
 6RP  CAN  C  CR15  0  -0.043  -2.6674   1.6895  -0.0281
 6RP  CAJ  C  CR15  0  -0.542  -2.7221   1.0038   1.2010
 6RP  CAH  C  CR15  0   0.154  -1.7265   0.0675   1.1128
 6RP  H1   H  HCR5  0   0.916   1.2511  -0.2109   1.9050
 6RP  H2   H  HCR5  0   0.228   3.5399   1.2719   1.7947
 6RP  H3   H  HCR5  0   0.237   3.7426   1.9455  -0.8567
 6RP  H4   H  HCH1  0   0.333  -0.0155  -0.2997  -1.7145
 6RP  H5   H  HOH1  0   0.494  -1.1379  -3.4123  -0.4804
 6RP  H6   H  HCR5  0   0.260  -3.2915   2.5013  -0.3692
 6RP  H7   H  HCR5  0   0.261  -3.3955   1.1663   2.0252
 6RP  H8   H  HCR5  0   0.292  -1.4012  -0.6835   1.8157

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
 6RP  CAN  NAM  aromatic  1.316  0.020  1.316
 6RP  CAN  CAJ  aromatic  1.409  0.020  1.409
 6RP  NAM  N    aromatic  1.335  0.020  1.335
 6RP  O    C    double    1.198  0.020  1.198
 6RP  NAL  CAK  aromatic  1.316  0.020  1.316
 6RP  NAL  NAE  aromatic  1.335  0.020  1.335
 6RP  CAK  CAI  aromatic  1.408  0.020  1.408
 6RP  CAJ  CAH  aromatic  1.370  0.020  1.370
 6RP  N    CAH  aromatic  1.353  0.020  1.353
 6RP  N    CA   single    1.435  0.020  1.435
 6RP  C    CA   single    1.532  0.020  1.532
 6RP  C    OXT  single    1.316  0.020  1.316
 6RP  NAE  CA   single    1.434  0.020  1.434
 6RP  NAE  CAD  aromatic  1.351  0.020  1.351
 6RP  CAI  CAD  aromatic  1.370  0.020  1.370
 6RP  CAD  H1   single    0.930  0.020  1.080
 6RP  CAI  H2   single    0.930  0.020  1.080
 6RP  CAK  H3   single    0.930  0.020  1.080
 6RP  CA   H4   single    0.970  0.020  1.090
 6RP  OXT  H5   single    0.850  0.020  0.980
 6RP  CAN  H6   single    0.930  0.020  1.080
 6RP  CAJ  H7   single    0.930  0.020  1.080
 6RP  CAH  H8   single    0.930  0.020  1.080

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
 6RP  H1   CAD  NAE  122.63  3.000
 6RP  H1   CAD  CAI  130.87  3.000
 6RP  NAE  CAD  CAI  106.50  3.000
 6RP  H2   CAI  CAK  128.22  3.000
 6RP  H2   CAI  CAD  127.39  3.000
 6RP  CAK  CAI  CAD  104.39  3.000
 6RP  H3   CAK  NAL  120.21  3.000
 6RP  H3   CAK  CAI  128.28  3.000
 6RP  NAL  CAK  CAI  111.50  3.000
 6RP  NAE  NAL  CAK  105.11  3.000
 6RP  CA   NAE  NAL  119.23  3.000
 6RP  CA   NAE  CAD  128.21  3.000
 6RP  NAL  NAE  CAD  112.49  3.000
 6RP  H4   CA   N    106.98  3.000
 6RP  H4   CA   C    106.76  3.000
 6RP  N    CA   C    112.17  3.000
 6RP  H4   CA   NAE  106.26  3.000
 6RP  C    CA   NAE  111.41  3.000
 6RP  N    CA   NAE  112.80  3.000
 6RP  OXT  C    O    125.99  3.000
 6RP  OXT  C    CA   110.60  3.000
 6RP  O    C    CA   123.33  3.000
 6RP  H5   OXT  C    110.69  3.000
 6RP  CAH  N    NAM  112.43  3.000
 6RP  CAH  N    CA   128.25  3.000
 6RP  NAM  N    CA   118.86  3.000
 6RP  CAN  NAM  N    105.14  3.000
 6RP  H6   CAN  CAJ  128.28  3.000
 6RP  H6   CAN  NAM  120.18  3.000
 6RP  CAJ  CAN  NAM  111.54  3.000
 6RP  H7   CAJ  CAH  127.39  3.000
 6RP  H7   CAJ  CAN  128.23  3.000
 6RP  CAH  CAJ  CAN  104.38  3.000
 6RP  H8   CAH  CAJ  130.78  3.000
 6RP  H8   CAH  N    122.72  3.000
 6RP  CAJ  CAH  N    106.50  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
 6RP  CONST_01  CAK  NAL  NAE  CAD    0.00   0.0  0
 6RP  CONST_02  NAL  CAK  CAI  CAD    0.00   0.0  0
 6RP  CONST_03  NAE  NAL  CAK  CAI    0.00   0.0  0
 6RP  CONST_04  NAL  NAE  CAD  CAI    0.00   0.0  0
 6RP  CONST_05  NAE  CAD  CAI  CAK    0.00   0.0  0
 6RP  CONST_06  CAJ  CAN  NAM  N      0.00   0.0  0
 6RP  CONST_07  CAN  CAJ  CAH  N      0.00   0.0  0
 6RP  CONST_08  CAH  CAJ  CAN  NAM    0.00   0.0  0
 6RP  CONST_09  CAJ  CAH  N    NAM    0.00   0.0  0
 6RP  CONST_10  CAH  N    NAM  CAN    0.00   0.0  0
 6RP  CONST_11  CA   NAE  CAD  CAI  180.00   0.0  0
 6RP  CONST_12  CA   NAE  NAL  CAK  180.00   0.0  0
 6RP  CONST_13  CAN  NAM  N    CA   180.00   0.0  0
 6RP  CONST_14  CAJ  CAH  N    CA   180.00   0.0  0
 6RP  CONST_15  H3   CAK  CAI  CAD  180.00   0.0  0
 6RP  CONST_16  H1   CAD  CAI  CAK  180.00   0.0  0
 6RP  CONST_17  H2   CAI  CAK  NAL  180.00   0.0  0
 6RP  CONST_18  H6   CAN  NAM  N    180.00   0.0  0
 6RP  CONST_19  H7   CAJ  CAH  N    180.00   0.0  0
 6RP  CONST_20  H8   CAH  N    NAM  180.00   0.0  0
 6RP  CONST_21  H5   OXT  C    CA   180.00   0.0  0
 6RP  Var_01    N    CA   NAE  CAD   65.87  30.0  2
 6RP  Var_02    NAM  N    CA   NAE   90.38  30.0  1
 6RP  Var_03    O    C    CA   NAE  -10.41  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
 6RP  plan-1  CAD  0.020
 6RP  plan-1  CAI  0.020
 6RP  plan-1  CAK  0.020
 6RP  plan-1  NAL  0.020
 6RP  plan-1  NAE  0.020
 6RP  plan-1  CA   0.020
 6RP  plan-1  H1   0.020
 6RP  plan-1  H2   0.020
 6RP  plan-1  H3   0.020
 6RP  plan-2  CA   0.020
 6RP  plan-2  N    0.020
 6RP  plan-2  NAM  0.020
 6RP  plan-2  CAN  0.020
 6RP  plan-2  CAJ  0.020
 6RP  plan-2  CAH  0.020
 6RP  plan-2  H6   0.020
 6RP  plan-2  H7   0.020
 6RP  plan-2  H8   0.020
 6RP  plan-3  CA   0.020
 6RP  plan-3  C    0.020
 6RP  plan-3  O    0.020
 6RP  plan-3  OXT  0.020
 6RP  plan-3  H5   0.020

