# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 12:41:05 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (4R)-4-amino-4,5-dihydro-1,2-oxazol-3-yl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1CON=C1O[P](O)(O)=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
 DS0  DS0  '(4R)-4-amino-4,5-dihydro-1,2-oxazol-3-yl dihydrogen phosphate'  ligand  18  11  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DS0
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
 DS0  O11   O  OH1   0  -0.729  -1.9984   1.3417  -0.7565
 DS0  P8    P  P     0   1.455  -1.7639   0.0649   0.1561
 DS0  O9    O  O     0  -0.681  -1.8388   0.4031   1.5833
 DS0  O10   O  OH1   0  -0.719  -2.6628  -1.1209  -0.3945
 DS0  O7    O  O2    0  -0.579  -0.3535  -0.5912  -0.3466
 DS0  C3    C  CR5   0   0.507   0.8312   0.0204  -0.2031
 DS0  N2    N  N     0  -0.156   0.9734   1.1813   0.2763
 DS0  O1    O  O     0  -0.404   2.3122   1.4861   0.3138
 DS0  C5    C  CH2   0  -0.164   3.0283   0.5007  -0.4523
 DS0  C4    C  CR15  0  -0.258   2.1019  -0.7042  -0.5337
 DS0  N6    N  NH2   0  -0.796   2.3662  -1.6905   0.5028
 DS0  H11   H  HOH1  0   0.504  -2.0466   1.1909  -1.7108
 DS0  H10   H  HOH1  0   0.512  -3.5634  -1.1307  -0.0415
 DS0  H4    H  HCR5  0   0.279   2.0780  -1.1123  -1.5505
 DS0  H51C  H  HCH2  0   0.244   3.2260   0.9014  -1.4495
 DS0  H52C  H  HCH2  0   0.259   3.9747   0.2912   0.0454
 DS0  H61N  H  HNH2  0   0.359   1.7115  -2.4589   0.4178
 DS0  H62N  H  HNH2  0   0.365   3.2800  -2.0959   0.3391

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
 DS0  O11  P8    single  1.587  0.020  1.587
 DS0  P8   O9    double  1.469  0.020  1.469
 DS0  P8   O10   single  1.587  0.020  1.587
 DS0  P8   O7    single  1.635  0.020  1.635
 DS0  O7   C3    single  1.341  0.020  1.341
 DS0  C3   N2    double  1.264  0.020  1.264
 DS0  C3   C4    single  1.500  0.020  1.500
 DS0  N2   O1    single  1.374  0.020  1.374
 DS0  O1   C5    single  1.439  0.020  1.439
 DS0  C5   C4    single  1.522  0.020  1.522
 DS0  C4   N6    single  1.455  0.020  1.455
 DS0  O11  H11   single  0.850  0.020  0.980
 DS0  O10  H10   single  0.850  0.020  0.980
 DS0  C4   H4    single  0.970  0.020  1.090
 DS0  C5   H51C  single  0.970  0.020  1.090
 DS0  C5   H52C  single  0.970  0.020  1.090
 DS0  N6   H61N  single  0.890  0.020  1.040
 DS0  N6   H62N  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
 DS0  H11   O11  P8    116.70  3.000
 DS0  O7    P8   O10    94.71  3.000
 DS0  O7    P8   O9    115.80  3.000
 DS0  O10   P8   O9    118.72  3.000
 DS0  O7    P8   O11   105.88  3.000
 DS0  O10   P8   O11   108.55  3.000
 DS0  O9    P8   O11   111.47  3.000
 DS0  H10   O10  P8    114.10  3.000
 DS0  C3    O7   P8    123.11  3.000
 DS0  C4    C3   N2    115.60  3.000
 DS0  C4    C3   O7    120.30  3.000
 DS0  N2    C3   O7    123.98  3.000
 DS0  O1    N2   C3    108.89  3.000
 DS0  C5    O1   N2    108.57  3.000
 DS0  H52C  C5   H51C  109.28  3.000
 DS0  H52C  C5   C4    113.63  3.000
 DS0  H51C  C5   C4    110.59  3.000
 DS0  H52C  C5   O1    108.70  3.000
 DS0  H51C  C5   O1    108.95  3.000
 DS0  C4    C5   O1    105.53  3.000
 DS0  H4    C4   N6    114.36  3.000
 DS0  H4    C4   C5    110.96  3.000
 DS0  N6    C4   C5    112.83  3.000
 DS0  H4    C4   C3    111.47  3.000
 DS0  N6    C4   C3    108.93  3.000
 DS0  C5    C4   C3     96.97  3.000
 DS0  H62N  N6   H61N  105.42  3.000
 DS0  H62N  N6   C4    108.67  3.000
 DS0  H61N  N6   C4    109.69  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
 DS0  Var_01  C4  C5  O1  N2  -20.47  30.0  1
 DS0  Var_02  C4  C3  N2  O1    2.37  30.0  1
 DS0  Var_03  N2  C3  O7  P8   -3.27  30.0  3

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
 DS0  chir_01  C4  C3  C5  N6  negativ

