# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:21:19 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 3-methyl-1,3-oxazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCOC1=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
 3MO  3MO  3-methyl-1,3-oxazolidin-2-one  ligand  14  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 GRAND
;

data_comp_3MO
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
 3MO  N2   N  NR5   0  -0.486   0.5395   0.5252  -0.1340
 3MO  C4   C  CH2   0  -0.199  -1.7365   0.4077  -0.0228
 3MO  O6   O  O     0  -0.500   0.9285  -1.7352   0.0726
 3MO  C1   C  CR5   0   0.698   0.2030  -0.7683   0.0414
 3MO  O5   O  O     0  -0.475  -1.1302  -0.8725   0.1806
 3MO  C3   C  CH2   0  -0.302  -0.5832   1.3967   0.1181
 3MO  C7   C  CH3   0  -0.512   1.8961   1.0026  -0.1085
 3MO  H41  H  HCH2  0   0.259  -2.5208   0.5515   0.7166
 3MO  H42  H  HCH2  0   0.252  -2.1754   0.4371  -1.0215
 3MO  H31  H  HCH2  0   0.251  -0.5263   1.8404   1.1176
 3MO  H32  H  HCH2  0   0.266  -0.6408   2.2039  -0.6120
 3MO  H71  H  HCH3  0   0.239   2.1776   1.3640   0.8835
 3MO  H72  H  HCH3  0   0.257   2.5729   0.2015  -0.3936
 3MO  H73  H  HCH3  0   0.249   2.0133   1.8195  -0.8194

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
 3MO  N2  C1   single  1.348  0.020  1.348
 3MO  N2  C3   single  1.443  0.020  1.443
 3MO  N2  C7   single  1.438  0.020  1.438
 3MO  C4  O5   single  1.431  0.020  1.431
 3MO  C4  C3   single  1.526  0.020  1.526
 3MO  C4  H41  single  0.970  0.020  1.090
 3MO  C4  H42  single  0.970  0.020  1.090
 3MO  O6  C1   double  1.209  0.020  1.209
 3MO  C1  O5   single  1.344  0.020  1.344
 3MO  C3  H31  single  0.970  0.020  1.090
 3MO  C3  H32  single  0.970  0.020  1.090
 3MO  C7  H71  single  0.970  0.020  1.090
 3MO  C7  H72  single  0.970  0.020  1.090
 3MO  C7  H73  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
 3MO  C7   N2  C3   122.01  3.000
 3MO  C7   N2  C1   123.48  3.000
 3MO  C3   N2  C1   111.25  3.000
 3MO  H42  C4  H41  109.19  3.000
 3MO  H42  C4  C3   111.78  3.000
 3MO  H41  C4  C3   113.37  3.000
 3MO  H42  C4  O5   108.94  3.000
 3MO  H41  C4  O5   109.10  3.000
 3MO  C3   C4  O5   104.27  3.000
 3MO  O5   C1  O6   122.02  3.000
 3MO  O5   C1  N2   109.60  3.000
 3MO  O6   C1  N2   128.38  3.000
 3MO  C1   O5  C4   109.64  3.000
 3MO  H32  C3  H31  108.30  3.000
 3MO  H32  C3  C4   112.22  3.000
 3MO  H31  C3  C4   112.71  3.000
 3MO  H32  C3  N2   111.80  3.000
 3MO  H31  C3  N2   111.32  3.000
 3MO  C4   C3  N2   100.40  3.000
 3MO  H73  C7  H72  108.34  3.000
 3MO  H73  C7  H71  108.47  3.000
 3MO  H72  C7  H71  108.75  3.000
 3MO  H73  C7  N2   109.81  3.000
 3MO  H72  C7  N2   109.75  3.000
 3MO  H71  C7  N2   111.64  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
 3MO  Var_01  C1   N2  C3  C4   -19.51  30.0  1
 3MO  Var_02  C3   C4  O5  C1   -16.97  30.0  1
 3MO  Var_03  C3   N2  C1  O5    10.21  30.0  1
 3MO  Var_04  O6   C1  O5  C4  -174.61  30.0  1
 3MO  Var_05  H71  C7  N2  C1   -94.44  30.0  3

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
 3MO  plan-1  N2  0.020
 3MO  plan-1  C1  0.020
 3MO  plan-1  C3  0.020
 3MO  plan-1  C7  0.020
 3MO  plan-2  N2  0.020
 3MO  plan-2  O6  0.020
 3MO  plan-2  C1  0.020
 3MO  plan-2  O5  0.020

