# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:08:20 2022
#   Inital geometry file: a 31 line input string
#   Ligand name: azetidin-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CNC1
#
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
 XKS  XKS  'azetidin-3-ol            '  ligand  12  5  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XKS
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
 XKS  O01   O  OH1   0  -0.666  -18.0483  21.0232   -7.4162
 XKS  C02   C  C     0  -0.015  -16.8203  21.2435   -8.0571
 XKS  C03   C  C     0  -0.288  -16.9635  22.2605   -9.1965
 XKS  N04   N  N     0  -0.606  -16.4082  23.3083   -8.3266
 XKS  C05   C  C     0  -0.297  -15.9069  22.2904   -7.3906
 XKS  H011  H  HOH1  0   0.448  -17.8865  20.4899   -6.6319
 XKS  H021  H  H     0   0.218  -16.3300  20.3020   -8.3237
 XKS  H032  H  H     0   0.218  -16.3388  22.0030  -10.0570
 XKS  H031  H  H     0   0.218  -17.9818  22.4440   -9.5508
 XKS  H1    H  H     0   0.341  -15.6898  23.8760   -8.7555
 XKS  H052  H  H     0   0.212  -14.8467  22.0468   -7.5100
 XKS  H051  H  H     0   0.217  -16.0967  22.4999   -6.3337

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
 XKS  C02  O01   single  1.403  0.020  1.403
 XKS  C03  C02   single  1.534  0.020  1.534
 XKS  N04  C03   single  1.471  0.020  1.471
 XKS  C05  N04   single  1.471  0.020  1.471
 XKS  C02  C05   single  1.541  0.020  1.541
 XKS  O01  H011  single  0.850  0.020  0.980
 XKS  C02  H021  single  0.970  0.020  1.090
 XKS  C03  H032  single  0.970  0.020  1.090
 XKS  C03  H031  single  0.970  0.020  1.090
 XKS  N04  H1    single  0.890  0.020  1.040
 XKS  C05  H052  single  0.970  0.020  1.090
 XKS  C05  H051  single  0.970  0.020  1.090

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
 XKS  H011  O01  C02   108.20  3.000
 XKS  H021  C02  C05   115.10  3.000
 XKS  H021  C02  C03   115.54  3.000
 XKS  C05   C02  C03    85.77  3.000
 XKS  H021  C02  O01   111.62  3.000
 XKS  C05   C02  O01   115.34  3.000
 XKS  C03   C02  O01   111.21  3.000
 XKS  H031  C03  H032  108.44  3.000
 XKS  H031  C03  N04   115.06  3.000
 XKS  H032  C03  N04   114.67  3.000
 XKS  H031  C03  C02   116.02  3.000
 XKS  H032  C03  C02   112.01  3.000
 XKS  N04   C03  C02    89.87  3.000
 XKS  H1    N04  C05   114.60  3.000
 XKS  H1    N04  C03   114.67  3.000
 XKS  C05   N04  C03    90.69  3.000
 XKS  H051  C05  H052  108.43  3.000
 XKS  H051  C05  N04   115.04  3.000
 XKS  H052  C05  N04   114.50  3.000
 XKS  H051  C05  C02   116.43  3.000
 XKS  H052  C05  C02   112.07  3.000
 XKS  N04   C05  C02    89.59  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
 XKS  Var_01  C05  N04  C03  C02  15.56  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 XKS  chir_01  C02  O01  C03  C05  negativ

