# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 21:32:52 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 2-(1H-pyrazol-1-yl)ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCn1cccn1
#
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
 1DU  1DU  2-(1H-pyrazol-1-yl)ethanol  ligand  16  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1DU
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
 1DU  CAD  C  CR15  0   0.047   1.2314  -1.0851   0.2523
 1DU  CAB  C  CR15  0  -0.515   2.4394  -0.4453   0.4036
 1DU  CAC  C  CR15  0  -0.050   2.2100   0.8429  -0.1056
 1DU  NAG  N  N     0  -0.292   0.9671   0.9784  -0.5321
 1DU  NAH  N  NR5   0  -0.266   0.3897  -0.2000  -0.3134
 1DU  CAF  C  CH2   0  -0.324  -1.0132  -0.3862  -0.6000
 1DU  CAE  C  CH2   0  -0.143  -1.8853   0.2729   0.4582
 1DU  OAA  O  OH1   0  -0.668  -3.2249   0.0148   0.1142
 1DU  H1   H  HCR5  0   0.290   0.9179  -2.0868   0.4976
 1DU  H2   H  HCR5  0   0.262   3.3497  -0.8492   0.8135
 1DU  H3   H  HCR5  0   0.259   2.9045   1.6658  -0.1829
 1DU  H4   H  HCH2  0   0.267  -1.2269   0.0287  -1.5854
 1DU  H5   H  HCH2  0   0.263  -1.2092  -1.4577  -0.6374
 1DU  H6   H  HCH2  0   0.204  -1.6246  -0.1386   1.4414
 1DU  H7   H  HCH2  0   0.206  -1.6672   1.3470   0.4878
 1DU  H8   H  HOH1  0   0.460  -3.7883   0.4173   0.7808

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
 1DU  CAE  CAF  single    1.521  0.020  1.521
 1DU  CAE  OAA  single    1.407  0.020  1.407
 1DU  CAF  NAH  single    1.444  0.020  1.444
 1DU  CAD  NAH  aromatic  1.346  0.020  1.346
 1DU  CAD  CAB  aromatic  1.375  0.020  1.375
 1DU  NAH  NAG  aromatic  1.330  0.020  1.330
 1DU  CAB  CAC  aromatic  1.404  0.020  1.404
 1DU  NAG  CAC  aromatic  1.321  0.020  1.321
 1DU  CAD  H1   single    0.930  0.020  1.080
 1DU  CAB  H2   single    0.930  0.020  1.080
 1DU  CAC  H3   single    0.930  0.020  1.080
 1DU  CAF  H4   single    0.970  0.020  1.090
 1DU  CAF  H5   single    0.970  0.020  1.090
 1DU  CAE  H6   single    0.970  0.020  1.090
 1DU  CAE  H7   single    0.970  0.020  1.090
 1DU  OAA  H8   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
 1DU  H1   CAD  NAH  121.65  3.000
 1DU  H1   CAD  CAB  131.51  3.000
 1DU  NAH  CAD  CAB  106.84  3.000
 1DU  H2   CAB  CAC  128.34  3.000
 1DU  H2   CAB  CAD  127.58  3.000
 1DU  CAC  CAB  CAD  104.09  3.000
 1DU  H3   CAC  NAG  120.27  3.000
 1DU  H3   CAC  CAB  128.33  3.000
 1DU  NAG  CAC  CAB  111.41  3.000
 1DU  NAH  NAG  CAC  105.33  3.000
 1DU  CAF  NAH  NAG  120.22  3.000
 1DU  NAG  NAH  CAD  112.34  3.000
 1DU  CAF  NAH  CAD  127.31  3.000
 1DU  H5   CAF  H4   107.93  3.000
 1DU  H5   CAF  CAE  110.29  3.000
 1DU  H4   CAF  CAE  110.57  3.000
 1DU  H5   CAF  NAH  107.96  3.000
 1DU  H4   CAF  NAH  108.70  3.000
 1DU  CAE  CAF  NAH  111.28  3.000
 1DU  H7   CAE  H6   107.22  3.000
 1DU  H7   CAE  OAA  112.07  3.000
 1DU  H6   CAE  OAA  112.11  3.000
 1DU  H7   CAE  CAF  109.22  3.000
 1DU  H6   CAE  CAF  108.94  3.000
 1DU  OAA  CAE  CAF  107.23  3.000
 1DU  H8   OAA  CAE  108.16  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
 1DU  CONST_01  CAC  NAG  NAH  CAD     0.00   0.0  0
 1DU  CONST_02  NAG  CAC  CAB  CAD     0.00   0.0  0
 1DU  CONST_03  NAG  NAH  CAD  CAB     0.00   0.0  0
 1DU  CONST_04  NAH  NAG  CAC  CAB     0.00   0.0  0
 1DU  CONST_05  NAH  CAD  CAB  CAC     0.00   0.0  0
 1DU  CONST_06  CAF  NAH  CAD  CAB   180.00   0.0  0
 1DU  CONST_07  CAF  NAH  NAG  CAC   180.00   0.0  0
 1DU  CONST_08  H3   CAC  CAB  CAD   180.00   0.0  0
 1DU  CONST_09  H1   CAD  CAB  CAC   180.00   0.0  0
 1DU  CONST_10  H2   CAB  CAC  NAG   180.00   0.0  0
 1DU  Var_01    CAE  CAF  NAH  CAD   100.18  30.0  2
 1DU  Var_02    OAA  CAE  CAF  NAH  -178.69  30.0  1

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
 1DU  plan-1  CAD  0.020
 1DU  plan-1  CAB  0.020
 1DU  plan-1  CAC  0.020
 1DU  plan-1  NAG  0.020
 1DU  plan-1  NAH  0.020
 1DU  plan-1  CAF  0.020
 1DU  plan-1  H1   0.020
 1DU  plan-1  H2   0.020
 1DU  plan-1  H3   0.020

