# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:30:32 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1N[C@H](C)[C@@H](C)O1
#
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
 285  285  (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine  ligand  21  8  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_285
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
 285  N1    N  NH1   0  -0.631   0.5204  -1.1373   0.1489
 285  C2    C  CH1   0  -0.114  -0.8468  -0.6884   0.3525
 285  C2M   C  CH3   0  -0.669  -1.8696  -1.6212  -0.2625
 285  C3    C  CH1   0   0.082  -0.7828   0.6887  -0.3089
 285  C3M   C  CH3   0  -0.688  -1.7326   1.7050   0.2863
 285  O4    O  O2    0  -0.519   0.5725   1.0980  -0.1548
 285  C5    C  CH1   0   0.215   1.3257   0.0389   0.4051
 285  C5M   C  CH3   0  -0.685   2.6911  -0.0415  -0.2364
 285  H1    H  HNH1  0   0.355   0.7668  -1.8953   0.7737
 285  H2    H  HCH1  0   0.210  -1.0821  -0.5526   1.4217
 285  H2M1  H  HCH3  0   0.235  -1.8471  -2.6001   0.2178
 285  H2M2  H  HCH3  0   0.227  -2.8791  -1.2244  -0.1444
 285  H2M3  H  HCH3  0   0.222  -1.6777  -1.7591  -1.3278
 285  H3    H  HCH1  0   0.205  -0.9969   0.5816  -1.3815
 285  H3M1  H  HCH3  0   0.226  -1.5606   1.8291   1.3569
 285  H3M2  H  HCH3  0   0.238  -1.6300   2.6780  -0.1956
 285  H3M3  H  HCH3  0   0.227  -2.7646   1.3791   0.1454
 285  H5    H  HCH1  0   0.182   1.4475   0.2255   1.4874
 285  H5M1  H  HCH3  0   0.224   2.6038  -0.2214  -1.3083
 285  H5M2  H  HCH3  0   0.231   3.2561   0.8771  -0.0758
 285  H5M3  H  HCH3  0   0.228   3.2633  -0.8589   0.2044

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
 285  N1   C2    single  1.453  0.020  1.453
 285  N1   C5    single  1.448  0.020  1.448
 285  C2   C2M   single  1.515  0.020  1.515
 285  C2   C3    single  1.529  0.020  1.529
 285  C3   C3M   single  1.513  0.020  1.513
 285  C3   O4    single  1.424  0.020  1.424
 285  O4   C5    single  1.415  0.020  1.415
 285  C5   C5M   single  1.511  0.020  1.511
 285  N1   H1    single  0.890  0.020  1.040
 285  C2   H2    single  0.970  0.020  1.090
 285  C2M  H2M1  single  0.970  0.020  1.090
 285  C2M  H2M2  single  0.970  0.020  1.090
 285  C2M  H2M3  single  0.970  0.020  1.090
 285  C3   H3    single  0.970  0.020  1.090
 285  C3M  H3M1  single  0.970  0.020  1.090
 285  C3M  H3M2  single  0.970  0.020  1.090
 285  C3M  H3M3  single  0.970  0.020  1.090
 285  C5   H5    single  0.970  0.020  1.090
 285  C5M  H5M1  single  0.970  0.020  1.090
 285  C5M  H5M2  single  0.970  0.020  1.090
 285  C5M  H5M3  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
 285  H1    N1   C5    111.31  3.000
 285  H1    N1   C2    111.94  3.000
 285  C5    N1   C2    104.33  3.000
 285  H2    C2   C3    108.50  3.000
 285  H2    C2   C2M   108.98  3.000
 285  C3    C2   C2M   114.03  3.000
 285  H2    C2   N1    111.99  3.000
 285  C3    C2   N1    100.27  3.000
 285  C2M   C2   N1    112.84  3.000
 285  H2M3  C2M  H2M2  108.33  3.000
 285  H2M3  C2M  H2M1  108.23  3.000
 285  H2M2  C2M  H2M1  107.33  3.000
 285  H2M3  C2M  C2    110.82  3.000
 285  H2M2  C2M  C2    110.91  3.000
 285  H2M1  C2M  C2    111.10  3.000
 285  H3    C3   O4    108.60  3.000
 285  H3    C3   C3M   109.10  3.000
 285  O4    C3   C3M   111.21  3.000
 285  H3    C3   C2    109.04  3.000
 285  O4    C3   C2    104.59  3.000
 285  C3M   C3   C2    114.11  3.000
 285  H3M3  C3M  H3M2  107.35  3.000
 285  H3M3  C3M  H3M1  108.04  3.000
 285  H3M2  C3M  H3M1  108.49  3.000
 285  H3M3  C3M  C3    110.01  3.000
 285  H3M2  C3M  C3    111.49  3.000
 285  H3M1  C3M  C3    111.31  3.000
 285  C5    O4   C3    109.53  3.000
 285  H5    C5   C5M   108.98  3.000
 285  H5    C5   O4    108.65  3.000
 285  C5M   C5   O4    110.66  3.000
 285  H5    C5   N1    111.82  3.000
 285  C5M   C5   N1    112.60  3.000
 285  O4    C5   N1    104.00  3.000
 285  H5M3  C5M  H5M2  107.46  3.000
 285  H5M3  C5M  H5M1  108.40  3.000
 285  H5M2  C5M  H5M1  108.98  3.000
 285  H5M3  C5M  C5    110.02  3.000
 285  H5M2  C5M  C5    111.16  3.000
 285  H5M1  C5M  C5    110.72  3.000

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
 285  chir_01  C2  N1  C2M  C3   positiv
 285  chir_02  C3  O4  C2   C3M  negativ
 285  chir_03  C5  O4  N1   C5M  negativ

