# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 23:11:58 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: (3R)-1,2-oxazolidin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCON1
#
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
 XK4  XK4  (3R)-1,2-oxazolidin-3-amine  ligand  14  6  .  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_XK4
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
 XK4  N01   N  NH2   0  -0.781  -8.7629  25.7213  3.2346
 XK4  C02   C  CH1   0   0.024  -7.5541  25.0410  2.8491
 XK4  C03   C  CH2   0  -0.538  -7.7527  23.5117  2.8471
 XK4  C04   C  CH2   0  -0.169  -7.6771  23.1611  1.3600
 XK4  O05   O  O2    0  -0.417  -7.7588  24.4095  0.6781
 XK4  N06   N  NH1   0  -0.354  -7.1012  25.3505  1.4875
 XK4  H011  H  HNH2  0   0.345  -8.6488  26.7203  3.1142
 XK4  H012  H  HNH2  0   0.342  -9.5307  25.4447  2.6339
 XK4  H021  H  HCH1  0   0.246  -6.7544  25.3496  3.5256
 XK4  H032  H  HCH2  0   0.258  -6.9756  23.0075  3.4196
 XK4  H031  H  HCH2  0   0.253  -8.7127  23.2450  3.2895
 XK4  H042  H  HCH2  0   0.209  -6.7348  22.6555  1.1180
 XK4  H041  H  HCH2  0   0.235  -8.5022  22.5374  1.0154
 XK4  H061  H  HNH1  0   0.347  -6.1042  25.1357  1.4271

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
 XK4  C02  N01   single  1.440  0.020  1.440
 XK4  C03  C02   single  1.542  0.020  1.542
 XK4  C04  C03   single  1.530  0.020  1.530
 XK4  O05  C04   single  1.425  0.020  1.425
 XK4  N06  O05   single  1.405  0.020  1.405
 XK4  C02  N06   single  1.468  0.020  1.468
 XK4  N01  H011  single  0.890  0.020  1.040
 XK4  N01  H012  single  0.890  0.020  1.040
 XK4  C02  H021  single  0.970  0.020  1.090
 XK4  C03  H032  single  0.970  0.020  1.090
 XK4  C03  H031  single  0.970  0.020  1.090
 XK4  C04  H042  single  0.970  0.020  1.090
 XK4  C04  H041  single  0.970  0.020  1.090
 XK4  N06  H061  single  0.890  0.020  1.040

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
 XK4  H012  N01  H011  106.51  3.000
 XK4  H012  N01  C02   110.39  3.000
 XK4  H011  N01  C02   109.86  3.000
 XK4  H021  C02  N06   106.81  3.000
 XK4  H021  C02  C03   112.04  3.000
 XK4  N06   C02  C03   104.34  3.000
 XK4  H021  C02  N01   108.39  3.000
 XK4  N06   C02  N01   114.07  3.000
 XK4  C03   C02  N01   111.15  3.000
 XK4  H031  C03  H032  107.57  3.000
 XK4  H031  C03  C04   112.45  3.000
 XK4  H032  C03  C04   111.70  3.000
 XK4  H031  C03  C02   110.83  3.000
 XK4  H032  C03  C02   111.50  3.000
 XK4  C04   C03  C02   102.83  3.000
 XK4  H041  C04  H042  108.47  3.000
 XK4  H041  C04  O05   107.85  3.000
 XK4  H042  C04  O05   110.35  3.000
 XK4  H041  C04  C03   113.64  3.000
 XK4  H042  C04  C03   111.26  3.000
 XK4  O05   C04  C03   105.17  3.000
 XK4  N06   O05  C04   106.52  3.000
 XK4  H061  N06  O05   106.38  3.000
 XK4  H061  N06  C02   108.15  3.000
 XK4  O05   N06  C02   104.41  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
 XK4  Var_01  O05  C04  C03  C02  -12.43  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
 XK4  chir_01  C02  N01  C03  N06  negativ

