# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:44:52 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: (4R)-4-aminoisoxazolidin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CONC1=O
#
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
 4AX  4AX  (4R)-4-aminoisoxazolidin-3-one  ligand  13  7  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4AX
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
 4AX  OG   O  O     0  -0.469   0.1248   0.1488   2.0946
 4AX  O    O  O     0  -0.387   1.0419  -0.3483  -1.1883
 4AX  N    N  NH2   0  -0.799  -1.8162  -0.6389  -0.1400
 4AX  NXT  N  NR15  0  -0.356   1.2957  -0.2091   0.1673
 4AX  CA   C  CR15  0  -0.271  -0.8790   0.4727  -0.1332
 4AX  CB   C  CH2   0  -0.165  -0.0592   0.5345  -1.4103
 4AX  C3   C  CR5   0   0.530   0.2069   0.1289   0.8815
 4AX  H    H  HNH2  0   0.358  -2.3015  -0.6792   0.7480
 4AX  HN2  H  HNH2  0   0.362  -2.5307  -0.4634  -0.8356
 4AX  HXT  H  HNR5  0   0.425   2.0640  -0.7778   0.4962
 4AX  HA   H  HCR5  0   0.271  -1.3234   1.4476   0.0982
 4AX  HB1  H  HCH2  0   0.263  -0.5866   0.1885  -2.2979
 4AX  HB2  H  HCH2  0   0.239   0.3052   1.5528  -1.5782

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
 4AX  OG   C3   double  1.216  0.020  1.216
 4AX  O    NXT  single  1.386  0.020  1.386
 4AX  O    CB   single  1.429  0.020  1.429
 4AX  N    CA   single  1.454  0.020  1.454
 4AX  N    H    single  0.860  0.020  1.020
 4AX  N    HN2  single  0.890  0.020  1.040
 4AX  NXT  C3   single  1.345  0.020  1.345
 4AX  NXT  HXT  single  0.890  0.020  1.040
 4AX  CA   CB   single  1.519  0.020  1.519
 4AX  CA   C3   single  1.525  0.020  1.525
 4AX  CA   HA   single  0.970  0.020  1.090
 4AX  CB   HB1  single  0.970  0.020  1.090
 4AX  CB   HB2  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
 4AX  CB   O    NXT  103.36  3.000
 4AX  HN2  N    H    105.73  3.000
 4AX  HN2  N    CA   109.00  3.000
 4AX  H    N    CA   109.59  3.000
 4AX  HXT  NXT  C3   125.72  3.000
 4AX  HXT  NXT  O    113.63  3.000
 4AX  C3   NXT  O    113.34  3.000
 4AX  HA   CA   C3   110.40  3.000
 4AX  HA   CA   CB   111.11  3.000
 4AX  C3   CA   CB   100.62  3.000
 4AX  HA   CA   N    114.81  3.000
 4AX  C3   CA   N    106.84  3.000
 4AX  CB   CA   N    112.03  3.000
 4AX  HB2  CB   HB1  109.38  3.000
 4AX  HB2  CB   CA   110.28  3.000
 4AX  HB1  CB   CA   114.27  3.000
 4AX  HB2  CB   O    110.01  3.000
 4AX  HB1  CB   O    107.67  3.000
 4AX  CA   CB   O    105.08  3.000
 4AX  CA   C3   NXT  106.24  3.000
 4AX  CA   C3   OG   127.73  3.000
 4AX  NXT  C3   OG   126.04  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
 4AX  CONST_01  CA  C3   NXT  O      0.00   0.0  0
 4AX  CONST_02  O   NXT  C3   OG   180.00   0.0  0
 4AX  Var_01    CA  CB   O    NXT  -33.93  30.0  1
 4AX  Var_02    C3  NXT  O    CB    28.09  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
 4AX  chir_01  CA  N  CB  C3  positiv

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
 4AX  plan-1  OG   0.020
 4AX  plan-1  O    0.020
 4AX  plan-1  NXT  0.020
 4AX  plan-1  CA   0.020
 4AX  plan-1  C3   0.020
 4AX  plan-1  HXT  0.020

