# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:11:23 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cnn(CCO)c1
#
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
 W17  W17  1-(2-hydroxyethyl)-1H-pyrazole-4-carboxamide  ligand  20  11  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W17
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
 W17  N1  N  N     0  -0.281  -6.6834  14.2981  -0.3532
 W17  C4  C  CH2   0  -0.154  -8.2799  14.1512   2.3985
 W17  C5  C  CR15  0   0.075  -5.4642  15.4057   1.1383
 W17  O   O  O     0  -0.492  -2.5192  14.4253  -0.8055
 W17  C   C  C     0   0.447  -3.1192  14.9538   0.1241
 W17  N   N  NH2   0  -0.822  -2.4922  15.6295   1.1014
 W17  C1  C  CR5   0  -0.299  -4.5838  14.8728   0.2144
 W17  N2  N  NR5   0  -0.260  -6.6922  15.0471   0.7519
 W17  C2  C  CR15  0  -0.029  -5.4176  14.1898  -0.6918
 W17  C3  C  CH2   0  -0.334  -7.9338  15.2851   1.4559
 W17  O1  O  OH1   0  -0.664  -7.2891  14.0796   3.3939
 W17  H1  H  HCH2  0   0.213  -9.2734  14.3562   2.8164
 W17  H2  H  HCH2  0   0.215  -8.3561  13.2196   1.8270
 W17  H3  H  HCR5  0   0.297  -5.3088  16.0115   2.0169
 W17  H4  H  HNH2  0   0.404  -1.4881  15.7003   1.0988
 W17  H5  H  HNH2  0   0.408  -2.9769  16.0402   1.8794
 W17  H6  H  HCR5  0   0.269  -5.1294  13.6364  -1.5723
 W17  H7  H  HCH2  0   0.270  -7.8411  16.2237   2.0023
 W17  H8  H  HCH2  0   0.279  -8.7248  15.4068   0.7174
 W17  H9  H  HOH1  0   0.460  -7.3529  13.2242   3.8271

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
 W17  C2  N1  aromatic  1.315  0.020  1.315
 W17  C2  C1  aromatic  1.408  0.020  1.408
 W17  O   C   double    1.226  0.020  1.226
 W17  N1  N2  aromatic  1.335  0.020  1.335
 W17  C1  C   single    1.470  0.020  1.470
 W17  C1  C5  aromatic  1.383  0.020  1.383
 W17  C   N   single    1.343  0.020  1.343
 W17  N2  C5  aromatic  1.336  0.020  1.336
 W17  N2  C3  single    1.447  0.020  1.447
 W17  C3  C4  single    1.515  0.020  1.515
 W17  C4  O1  single    1.406  0.020  1.406
 W17  C4  H1  single    0.970  0.020  1.090
 W17  C4  H2  single    0.970  0.020  1.090
 W17  C5  H3  single    0.930  0.020  1.080
 W17  N   H4  single    0.860  0.020  1.020
 W17  N   H5  single    0.860  0.020  1.020
 W17  C2  H6  single    0.930  0.020  1.080
 W17  C3  H7  single    0.970  0.020  1.090
 W17  C3  H8  single    0.970  0.020  1.090
 W17  O1  H9  single    0.850  0.020  0.980

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
 W17  C2  N1  N2  105.41  3.000
 W17  H2  C4  H1  107.13  3.000
 W17  H2  C4  O1  112.02  3.000
 W17  H1  C4  O1  112.20  3.000
 W17  H2  C4  C3  109.14  3.000
 W17  H1  C4  C3  107.71  3.000
 W17  O1  C4  C3  108.52  3.000
 W17  H3  C5  N2  121.24  3.000
 W17  H3  C5  C1  131.99  3.000
 W17  N2  C5  C1  106.76  3.000
 W17  C1  C   N   116.62  3.000
 W17  N   C   O   122.68  3.000
 W17  C1  C   O   120.70  3.000
 W17  H5  N   H4  117.03  3.000
 W17  H5  N   C   122.96  3.000
 W17  H4  N   C   119.94  3.000
 W17  C2  C1  C   125.26  3.000
 W17  C   C1  C5  130.86  3.000
 W17  C2  C1  C5  103.88  3.000
 W17  C3  N2  C5  127.13  3.000
 W17  C3  N2  N1  120.04  3.000
 W17  C5  N2  N1  112.57  3.000
 W17  H6  C2  C1  128.00  3.000
 W17  H6  C2  N1  120.64  3.000
 W17  C1  C2  N1  111.37  3.000
 W17  H8  C3  H7  107.79  3.000
 W17  H8  C3  N2  108.17  3.000
 W17  H7  C3  N2  108.21  3.000
 W17  H8  C3  C4  109.86  3.000
 W17  H7  C3  C4  110.62  3.000
 W17  N2  C3  C4  112.07  3.000
 W17  H9  O1  C4  108.52  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
 W17  CONST_01  C5  C1  C2  N1     0.00   0.0  0
 W17  CONST_02  C1  C5  N2  N1     0.00   0.0  0
 W17  CONST_03  C2  N1  N2  C5     0.00   0.0  0
 W17  CONST_04  N2  N1  C2  C1     0.00   0.0  0
 W17  CONST_05  C2  C1  C5  N2     0.00   0.0  0
 W17  CONST_06  C   C1  C2  N1   180.00   0.0  0
 W17  CONST_07  N2  C5  C1  C    180.00   0.0  0
 W17  CONST_08  C3  N2  C5  C1   180.00   0.0  0
 W17  CONST_09  C3  N2  N1  C2   180.00   0.0  0
 W17  CONST_10  H3  C5  N2  N1   180.00   0.0  0
 W17  CONST_11  H6  C2  C1  C5   180.00   0.0  0
 W17  CONST_12  H4  N   C   C1   180.00   0.0  0
 W17  CONST_13  H5  N   C   C1     0.00   0.0  0
 W17  Var_01    C4  C3  N2  N1    83.45  30.0  2
 W17  Var_02    O   C   C1  C5  -178.41  30.0  2
 W17  Var_03    O1  C4  C3  N2    63.80  30.0  3

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
 W17  plan-1  N1  0.020
 W17  plan-1  C5  0.020
 W17  plan-1  C   0.020
 W17  plan-1  C1  0.020
 W17  plan-1  N2  0.020
 W17  plan-1  C2  0.020
 W17  plan-1  C3  0.020
 W17  plan-1  H3  0.020
 W17  plan-1  H6  0.020
 W17  plan-2  O   0.020
 W17  plan-2  C   0.020
 W17  plan-2  N   0.020
 W17  plan-2  C1  0.020
 W17  plan-2  H4  0.020
 W17  plan-2  H5  0.020

