# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 14:49:08 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1ONC[C@@H](O)[C@@H]1O
#
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
 OXZ  OXZ  (4R,5S,6R)-6-(hydroxymethyl)-1,2-oxazinane-4,5-diol  ligand  21  10  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OXZ
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
 OXZ  C6    C  CH2   0  -0.162   0.6832   0.3459   2.0717
 OXZ  C5    C  CH1   0   0.009   0.0463  -0.2337   0.8262
 OXZ  C4    C  CH1   0   0.019   0.7900   0.1975  -0.4425
 OXZ  C3    C  CH1   0   0.019   0.0104  -0.2386  -1.6770
 OXZ  C2    C  CH2   0  -0.331  -1.4483   0.1812  -1.5406
 OXZ  O6    O  OH1   0  -0.671   0.0369  -0.1834   3.2052
 OXZ  O5    O  O2    0  -0.423  -1.2813   0.2398   0.7701
 OXZ  O4    O  OH1   0  -0.672   2.0786  -0.3659  -0.4111
 OXZ  O3    O  OH1   0  -0.673   0.6345   0.3424  -2.7998
 OXZ  N1    N  NH1   0  -0.366  -1.9492  -0.3955  -0.3057
 OXZ  H1C1  H  HCH2  0   0.197   0.6112   1.4420   2.0355
 OXZ  H1C2  H  HCH2  0   0.215   1.7491   0.0963   2.0590
 OXZ  H2    H  HCH1  0   0.213   0.0546  -1.3325   0.8884
 OXZ  H3    H  HCH1  0   0.202   0.8372   1.2995  -0.4475
 OXZ  H4    H  HCH1  0   0.212   0.0455  -1.3361  -1.7292
 OXZ  H5C1  H  HCH2  0   0.248  -2.0411  -0.2280  -2.3624
 OXZ  H5C2  H  HCH2  0   0.218  -1.5357   1.2757  -1.5726
 OXZ  HA    H  HOH1  0   0.456   0.5030   0.1304   3.9851
 OXZ  HB    H  HOH1  0   0.453   2.5519  -0.0699  -1.1953
 OXZ  HC    H  HOH1  0   0.458   0.3561  -0.1345  -3.5873
 OXZ  H1    H  HNH1  0   0.378  -2.9155  -0.1225  -0.1679

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
 OXZ  C6  C5    single  1.514  0.020  1.514
 OXZ  C6  O6    single  1.408  0.020  1.408
 OXZ  C6  H1C1  single  0.970  0.020  1.090
 OXZ  C6  H1C2  single  0.970  0.020  1.090
 OXZ  C5  C4    single  1.532  0.020  1.532
 OXZ  C5  O5    single  1.411  0.020  1.411
 OXZ  C5  H2    single  0.970  0.020  1.090
 OXZ  C4  C3    single  1.524  0.020  1.524
 OXZ  C4  O4    single  1.407  0.020  1.407
 OXZ  C4  H3    single  0.970  0.020  1.090
 OXZ  C3  C2    single  1.524  0.020  1.524
 OXZ  C3  O3    single  1.410  0.020  1.410
 OXZ  C3  H4    single  0.970  0.020  1.090
 OXZ  C2  N1    single  1.452  0.020  1.452
 OXZ  C2  H5C1  single  0.970  0.020  1.090
 OXZ  C2  H5C2  single  0.970  0.020  1.090
 OXZ  O6  HA    single  0.850  0.020  0.980
 OXZ  O5  N1    single  1.417  0.020  1.417
 OXZ  O4  HB    single  0.850  0.020  0.980
 OXZ  O3  HC    single  0.850  0.020  0.980
 OXZ  N1  H1    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
 OXZ  H1C2  C6  H1C1  106.91  3.000
 OXZ  H1C2  C6  O6    111.74  3.000
 OXZ  H1C1  C6  O6    111.80  3.000
 OXZ  H1C2  C6  C5    108.22  3.000
 OXZ  H1C1  C6  C5    109.09  3.000
 OXZ  O6    C6  C5    108.98  3.000
 OXZ  H2    C5  O5    110.15  3.000
 OXZ  H2    C5  C4    108.90  3.000
 OXZ  O5    C5  C4    109.22  3.000
 OXZ  H2    C5  C6    109.43  3.000
 OXZ  O5    C5  C6    107.47  3.000
 OXZ  C4    C5  C6    111.66  3.000
 OXZ  H3    C4  O4    111.16  3.000
 OXZ  H3    C4  C3    107.71  3.000
 OXZ  O4    C4  C3    111.84  3.000
 OXZ  H3    C4  C5    107.80  3.000
 OXZ  O4    C4  C5    108.26  3.000
 OXZ  C3    C4  C5    110.00  3.000
 OXZ  H4    C3  O3    111.07  3.000
 OXZ  H4    C3  C2    108.05  3.000
 OXZ  O3    C3  C2    112.43  3.000
 OXZ  H4    C3  C4    107.93  3.000
 OXZ  O3    C3  C4    107.51  3.000
 OXZ  C2    C3  C4    109.77  3.000
 OXZ  H5C2  C2  H5C1  107.95  3.000
 OXZ  H5C2  C2  N1    113.15  3.000
 OXZ  H5C1  C2  N1    107.68  3.000
 OXZ  H5C2  C2  C3    110.36  3.000
 OXZ  H5C1  C2  C3    110.41  3.000
 OXZ  N1    C2  C3    107.27  3.000
 OXZ  HA    O6  C6    107.93  3.000
 OXZ  N1    O5  C5    108.87  3.000
 OXZ  HB    O4  C4    108.01  3.000
 OXZ  HC    O3  C3    108.64  3.000
 OXZ  H1    N1  O5    103.03  3.000
 OXZ  H1    N1  C2    109.72  3.000
 OXZ  O5    N1  C2    107.76  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
 OXZ  Var_01  C2  N1  O5  C5  -73.49  30.0  1
 OXZ  Var_02  O5  N1  C2  C3   67.35  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
 OXZ  chir_01  C5  C6  C4  O5  positiv
 OXZ  chir_02  C4  O4  C5  C3  positiv
 OXZ  chir_03  C3  O3  C4  C2  negativ

