# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 13:02:13 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc([nH]n2)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
 QZ2  QZ2  '3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid'  ligand  21  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QZ2
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
 QZ2  C1  C  CH3    0  -0.505  -3.6750  -10.0522  10.8740
 QZ2  N1  N  NR5    0  -0.264  -2.6806  -10.4323  11.8475
 QZ2  O1  O  O      0  -0.594   4.8024  -11.3630  14.7502
 QZ2  C2  C  CR15   0   0.033  -1.3461  -10.3360  11.7289
 QZ2  N2  N  N      0  -0.280  -3.0518  -10.9291  13.0219
 QZ2  O2  O  OC    -1  -0.577   3.3779  -12.0175  16.3549
 QZ2  C3  C  CR5    0  -0.152  -0.8018  -10.8042  12.9091
 QZ2  N3  N  NR15   0  -0.462   2.6890  -10.7460  13.0940
 QZ2  C4  C  CR15   0  -0.111  -1.9280  -11.1595  13.6750
 QZ2  N4  N  N      0  -0.306   1.5592  -10.5237  12.4391
 QZ2  C5  C  CR5    0   0.223   0.5991  -10.9017  13.2761
 QZ2  C6  C  CR15   0  -0.560   1.1478  -11.3710  14.4848
 QZ2  C7  C  CR5    0   0.224   2.5126  -11.2535  14.3267
 QZ2  C8  C  C      0   0.365   3.6740  -11.5763  15.2325
 QZ2  H1  H  HCH3   0   0.258  -4.3087   -9.2598  11.2677
 QZ2  H2  H  HCH3   0   0.259  -3.1737   -9.6915   9.9806
 QZ2  H3  H  HCH3   0   0.259  -4.2943  -10.9076  10.6108
 QZ2  H4  H  HCR5   0   0.285  -0.8813   -9.9497  10.8361
 QZ2  H6  H  HNR5   0   0.402   3.5783  -10.5370  12.6676
 QZ2  H7  H  HCR5   0   0.254  -1.9515  -11.5734  14.6724
 QZ2  H8  H  HCR5   0   0.250   0.6216  -11.7438  15.3482

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
 QZ2  C1  N1  single    1.443  0.020  1.443
 QZ2  C2  N1  aromatic  1.343  0.020  1.343
 QZ2  C2  C3  aromatic  1.381  0.020  1.381
 QZ2  N1  N2  aromatic  1.328  0.020  1.328
 QZ2  N4  N3  aromatic  1.325  0.020  1.325
 QZ2  N4  C5  aromatic  1.329  0.020  1.329
 QZ2  C3  C5  single    1.451  0.020  1.451
 QZ2  C3  C4  aromatic  1.408  0.020  1.408
 QZ2  N3  C7  aromatic  1.345  0.020  1.345
 QZ2  N2  C4  aromatic  1.320  0.020  1.320
 QZ2  C5  C6  aromatic  1.408  0.020  1.408
 QZ2  C7  C6  aromatic  1.379  0.020  1.379
 QZ2  C7  C8  single    1.508  0.020  1.508
 QZ2  O1  C8  deloc     1.246  0.020  1.246
 QZ2  C8  O2  deloc     1.242  0.020  1.242
 QZ2  C1  H1  single    0.970  0.020  1.090
 QZ2  C1  H2  single    0.970  0.020  1.090
 QZ2  C1  H3  single    0.970  0.020  1.090
 QZ2  C2  H4  single    0.930  0.020  1.080
 QZ2  N3  H6  single    0.860  0.020  1.020
 QZ2  C4  H7  single    0.930  0.020  1.080
 QZ2  C6  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
 QZ2  H3  C1  H2  108.95  3.000
 QZ2  H3  C1  H1  109.17  3.000
 QZ2  H2  C1  H1  108.94  3.000
 QZ2  H3  C1  N1  110.38  3.000
 QZ2  H2  C1  N1  108.93  3.000
 QZ2  H1  C1  N1  110.43  3.000
 QZ2  N2  N1  C2  112.50  3.000
 QZ2  N2  N1  C1  120.17  3.000
 QZ2  C2  N1  C1  127.33  3.000
 QZ2  H4  C2  C3  131.23  3.000
 QZ2  H4  C2  N1  121.81  3.000
 QZ2  C3  C2  N1  106.96  3.000
 QZ2  C4  N2  N1  105.35  3.000
 QZ2  C5  C3  C4  128.15  3.000
 QZ2  C4  C3  C2  103.60  3.000
 QZ2  C5  C3  C2  128.25  3.000
 QZ2  H6  N3  C7  125.57  3.000
 QZ2  H6  N3  N4  120.56  3.000
 QZ2  C7  N3  N4  113.87  3.000
 QZ2  H7  C4  C3  128.07  3.000
 QZ2  H7  C4  N2  120.35  3.000
 QZ2  C3  C4  N2  111.58  3.000
 QZ2  C5  N4  N3  104.90  3.000
 QZ2  C6  C5  N4  110.73  3.000
 QZ2  C6  C5  C3  128.00  3.000
 QZ2  N4  C5  C3  121.27  3.000
 QZ2  H8  C6  C7  127.20  3.000
 QZ2  H8  C6  C5  127.80  3.000
 QZ2  C7  C6  C5  105.01  3.000
 QZ2  C8  C7  C6  132.47  3.000
 QZ2  C8  C7  N3  122.04  3.000
 QZ2  C6  C7  N3  105.49  3.000
 QZ2  C7  C8  O2  115.81  3.000
 QZ2  O2  C8  O1  128.82  3.000
 QZ2  C7  C8  O1  115.37  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
 QZ2  CONST_01  C5  C3  C2  N1   180.00   0.0  0
 QZ2  CONST_02  C4  C3  C2  N1     0.00   0.0  0
 QZ2  CONST_03  C3  C4  N2  N1     0.00   0.0  0
 QZ2  CONST_04  C4  N2  N1  C2     0.00   0.0  0
 QZ2  CONST_05  N4  C5  C3  C2     0.00   0.0  0
 QZ2  CONST_06  C6  C5  C3  C2   180.00   0.0  0
 QZ2  CONST_07  N2  C4  C3  C2     0.00   0.0  0
 QZ2  CONST_08  C3  C2  N1  N2     0.00   0.0  0
 QZ2  CONST_09  C5  C3  C4  N2   180.00   0.0  0
 QZ2  CONST_10  N3  N4  C5  C3   180.00   0.0  0
 QZ2  CONST_11  C7  C6  C5  C3   180.00   0.0  0
 QZ2  CONST_12  C6  C5  N4  N3     0.00   0.0  0
 QZ2  CONST_13  C5  C6  C7  N3     0.00   0.0  0
 QZ2  CONST_14  N4  C5  C3  C4   180.00   0.0  0
 QZ2  CONST_15  C6  C5  C3  C4     0.00   0.0  0
 QZ2  CONST_16  C6  C7  N3  N4     0.00   0.0  0
 QZ2  CONST_17  C7  C6  C5  N4     0.00   0.0  0
 QZ2  CONST_18  C7  N3  N4  C5     0.00   0.0  0
 QZ2  CONST_19  C3  C2  N1  C1   180.00   0.0  0
 QZ2  CONST_20  C4  N2  N1  C1   180.00   0.0  0
 QZ2  CONST_21  C8  C7  N3  N4   180.00   0.0  0
 QZ2  CONST_22  C8  C7  C6  C5   180.00   0.0  0
 QZ2  CONST_23  H7  C4  N2  N1   180.00   0.0  0
 QZ2  CONST_24  H4  C2  N1  N2   180.00   0.0  0
 QZ2  CONST_25  H8  C6  C5  C3     0.00   0.0  0
 QZ2  CONST_26  H6  N3  N4  C5   180.00   0.0  0
 QZ2  Var_01    N3  C7  C8  O1    -1.25  30.0  2
 QZ2  Var_02    H1  C1  N1  C2  -117.71  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
 QZ2  plan-1  C1  0.020
 QZ2  plan-1  N1  0.020
 QZ2  plan-1  C2  0.020
 QZ2  plan-1  N2  0.020
 QZ2  plan-1  C3  0.020
 QZ2  plan-1  C4  0.020
 QZ2  plan-1  C5  0.020
 QZ2  plan-1  H4  0.020
 QZ2  plan-1  H7  0.020
 QZ2  plan-2  C3  0.020
 QZ2  plan-2  N3  0.020
 QZ2  plan-2  N4  0.020
 QZ2  plan-2  C5  0.020
 QZ2  plan-2  C6  0.020
 QZ2  plan-2  C7  0.020
 QZ2  plan-2  C8  0.020
 QZ2  plan-2  H6  0.020
 QZ2  plan-2  H8  0.020
 QZ2  plan-3  O1  0.020
 QZ2  plan-3  O2  0.020
 QZ2  plan-3  C7  0.020
 QZ2  plan-3  C8  0.020

