# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 20:55:12 2022
#   Inital geometry file: a 38 line input string
#   Ligand name: (3R)-1,2-oxazolidine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#C[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
 XEA  XEA  (3R)-1,2-oxazolidine-3-carbonitrile  ligand  13  7  .  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_XEA
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
 XEA  N01   N  NS    0  -0.247  -31.9511  35.6450  -31.7217
 XEA  C02   C  CSP   0   0.112  -32.8799  36.1635  -32.1574
 XEA  C03   C  CR15  0  -0.178  -34.0635  36.8160  -32.6986
 XEA  C04   C  CH2   0  -0.523  -35.3779  36.3937  -31.9980
 XEA  C05   C  CH2   0  -0.174  -36.2788  36.1093  -33.2022
 XEA  O06   O  O     0  -0.398  -35.6038  36.6877  -34.3167
 XEA  N07   N  NR15  0  -0.329  -34.2376  36.4838  -34.1180
 XEA  H031  H  HCR5  0   0.330  -33.9164  37.8944  -32.6073
 XEA  H042  H  HCH2  0   0.280  -35.2525  35.5134  -31.3701
 XEA  H041  H  HCH2  0   0.279  -35.7513  37.2050  -31.3770
 XEA  H052  H  HCH2  0   0.228  -36.4093  35.0321  -33.3495
 XEA  H051  H  HCH2  0   0.254  -37.2598  36.5766  -33.1296
 XEA  H071  H  HNR5  0   0.367  -34.0656  35.4851  -34.2480

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
 XEA  C02  N01   triple  1.150  0.020  1.150
 XEA  C03  C02   single  1.456  0.020  1.456
 XEA  C04  C03   single  1.548  0.020  1.548
 XEA  C05  C04   single  1.531  0.020  1.531
 XEA  O06  C05   single  1.426  0.020  1.426
 XEA  N07  O06   single  1.396  0.020  1.396
 XEA  C03  N07   single  1.468  0.020  1.468
 XEA  C03  H031  single  0.970  0.020  1.090
 XEA  C04  H042  single  0.970  0.020  1.090
 XEA  C04  H041  single  0.970  0.020  1.090
 XEA  C05  H052  single  0.970  0.020  1.090
 XEA  C05  H051  single  0.970  0.020  1.090
 XEA  N07  H071  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
 XEA  C03   C02  N01   180.00  3.000
 XEA  H031  C03  N07   108.68  3.000
 XEA  H031  C03  C04   110.23  3.000
 XEA  N07   C03  C04   105.97  3.000
 XEA  H031  C03  C02   107.58  3.000
 XEA  N07   C03  C02   110.75  3.000
 XEA  C04   C03  C02   113.56  3.000
 XEA  H041  C04  H042  108.27  3.000
 XEA  H041  C04  C05   112.68  3.000
 XEA  H042  C04  C05   111.80  3.000
 XEA  H041  C04  C03   110.27  3.000
 XEA  H042  C04  C03   112.57  3.000
 XEA  C05   C04  C03   101.21  3.000
 XEA  H051  C05  H052  108.89  3.000
 XEA  H051  C05  O06   107.73  3.000
 XEA  H052  C05  O06   110.51  3.000
 XEA  H051  C05  C04   113.46  3.000
 XEA  H052  C05  C04   111.02  3.000
 XEA  O06   C05  C04   105.13  3.000
 XEA  N07   O06  C05   107.03  3.000
 XEA  H071  N07  O06   106.83  3.000
 XEA  H071  N07  C03   108.92  3.000
 XEA  O06   N07  C03   102.75  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
 XEA  Var_01  O06  C05  C04  C03  -14.40  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
 XEA  chir_01  C03  C02  C04  N07  positiv

