# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:24:56 2021
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1cc(CCO)cn1
#
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
 UVY  UVY  2-(1-ethyl-1H-pyrazol-4-yl)ethan-1-ol  ligand  22  10  .  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_UVY
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
 UVY  N1   N  N     0  -0.289  -20.1923  11.5958  25.1000
 UVY  C4   C  CH2   0  -0.522  -23.3928  12.0076  26.9154
 UVY  C5   C  CH2   0  -0.146  -23.7153  13.1635  27.8434
 UVY  C6   C  CR15  0  -0.078  -21.4473  11.2681  25.3498
 UVY  N    N  NR5   0  -0.279  -19.9201  12.6036  25.9185
 UVY  C    C  CH3   0  -0.717  -18.4212  14.3197  26.8924
 UVY  O    O  OH1   0  -0.673  -25.0343  13.0001  28.3152
 UVY  C1   C  CH2   0  -0.262  -18.5984  13.2078  25.8796
 UVY  C2   C  CR15  0   0.023  -20.9770  12.9299  26.6888
 UVY  C3   C  CR5   0  -0.167  -22.0089  12.0780  26.3525
 UVY  H1   H  HCH2  0   0.241  -24.1190  11.9924  26.0972
 UVY  H2   H  HCH2  0   0.241  -23.5238  11.0665  27.4591
 UVY  H3   H  HCH2  0   0.195  -22.9959  13.1813  28.6726
 UVY  H4   H  HCH2  0   0.196  -23.5981  14.1101  27.2994
 UVY  H5   H  HCR5  0   0.252  -21.9194  10.4608  24.8080
 UVY  H6   H  HCH3  0   0.261  -17.4072  14.7080  26.8092
 UVY  H7   H  HCH3  0   0.241  -19.1058  15.1489  26.7149
 UVY  H8   H  HCH3  0   0.241  -18.5565  13.9673  27.9149
 UVY  H9   H  HOH1  0   0.454  -25.2286  13.7228  28.9183
 UVY  H10  H  HCH2  0   0.254  -17.8638  12.4209  26.0549
 UVY  H11  H  HCH2  0   0.253  -18.4303  13.5898  24.8716
 UVY  H12  H  HCR5  0   0.282  -20.9307  13.7280  27.4107

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
 UVY  N1  C6   aromatic  1.321  0.020  1.321
 UVY  N1  N    aromatic  1.327  0.020  1.327
 UVY  C6  C3   aromatic  1.406  0.020  1.406
 UVY  C1  N    single    1.454  0.020  1.454
 UVY  C1  C    single    1.514  0.020  1.514
 UVY  N   C2   aromatic  1.348  0.020  1.348
 UVY  C3  C2   aromatic  1.380  0.020  1.380
 UVY  C3  C4   single    1.496  0.020  1.496
 UVY  C4  C5   single    1.517  0.020  1.517
 UVY  C5  O    single    1.410  0.020  1.410
 UVY  C4  H1   single    0.970  0.020  1.090
 UVY  C4  H2   single    0.970  0.020  1.090
 UVY  C5  H3   single    0.970  0.020  1.090
 UVY  C5  H4   single    0.970  0.020  1.090
 UVY  C6  H5   single    0.930  0.020  1.080
 UVY  C   H6   single    0.970  0.020  1.090
 UVY  C   H7   single    0.970  0.020  1.090
 UVY  C   H8   single    0.970  0.020  1.090
 UVY  O   H9   single    0.850  0.020  0.980
 UVY  C1  H10  single    0.970  0.020  1.090
 UVY  C1  H11  single    0.970  0.020  1.090
 UVY  C2  H12  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
 UVY  N    N1  C6   105.47  3.000
 UVY  H2   C4  H1   106.27  3.000
 UVY  H2   C4  C3   109.76  3.000
 UVY  H1   C4  C3   109.47  3.000
 UVY  H2   C4  C5   109.01  3.000
 UVY  H1   C4  C5   109.08  3.000
 UVY  C3   C4  C5   113.02  3.000
 UVY  H4   C5  H3   106.88  3.000
 UVY  H4   C5  O    111.43  3.000
 UVY  H3   C5  O    111.23  3.000
 UVY  H4   C5  C4   109.34  3.000
 UVY  H3   C5  C4   109.57  3.000
 UVY  O    C5  C4   108.37  3.000
 UVY  H5   C6  C3   127.83  3.000
 UVY  H5   C6  N1   120.36  3.000
 UVY  C3   C6  N1   111.81  3.000
 UVY  C2   N   C1   128.87  3.000
 UVY  C2   N   N1   112.06  3.000
 UVY  C1   N   N1   119.06  3.000
 UVY  H8   C   H7   108.71  3.000
 UVY  H8   C   H6   107.61  3.000
 UVY  H7   C   H6   107.53  3.000
 UVY  H8   C   C1   112.05  3.000
 UVY  H7   C   C1   112.10  3.000
 UVY  H6   C   C1   108.64  3.000
 UVY  H9   O   C5   108.17  3.000
 UVY  H11  C1  H10  107.30  3.000
 UVY  H11  C1  C    110.05  3.000
 UVY  H10  C1  C    110.09  3.000
 UVY  H11  C1  N    108.08  3.000
 UVY  H10  C1  N    107.95  3.000
 UVY  C    C1  N    113.18  3.000
 UVY  H12  C2  C3   130.77  3.000
 UVY  H12  C2  N    121.91  3.000
 UVY  C3   C2  N    107.32  3.000
 UVY  C2   C3  C6   103.34  3.000
 UVY  C2   C3  C4   129.00  3.000
 UVY  C6   C3  C4   127.65  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
 UVY  CONST_01  C2   C3  C6  N1     0.00   0.0  0
 UVY  CONST_02  C3   C2  N   N1     0.00   0.0  0
 UVY  CONST_03  C2   N   N1  C6     0.00   0.0  0
 UVY  CONST_04  N    C2  C3  C6     0.00   0.0  0
 UVY  CONST_05  C3   C6  N1  N      0.00   0.0  0
 UVY  CONST_06  C4   C3  C6  N1   180.00   0.0  0
 UVY  CONST_07  N    C2  C3  C4   180.00   0.0  0
 UVY  CONST_08  C1   N   N1  C6   180.00   0.0  0
 UVY  CONST_09  C3   C2  N   C1   180.00   0.0  0
 UVY  CONST_10  H12  C2  N   N1   180.00   0.0  0
 UVY  CONST_11  H5   C6  N1  N    180.00   0.0  0
 UVY  Var_01    C    C1  N   N1  -178.47  30.0  1
 UVY  Var_02    C6   C3  C4  C5  -171.80  30.0  1
 UVY  Var_03    C3   C4  C5  O   -179.98  30.0  1
 UVY  Var_04    H6   C   C1  N    179.21  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
 UVY  plan-1  N1   0.020
 UVY  plan-1  C4   0.020
 UVY  plan-1  C6   0.020
 UVY  plan-1  N    0.020
 UVY  plan-1  C1   0.020
 UVY  plan-1  C2   0.020
 UVY  plan-1  C3   0.020
 UVY  plan-1  H5   0.020
 UVY  plan-1  H12  0.020

