# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 06:02:56 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: N-methylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCC(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
 MGY  MGY  'N-methylglycine          '  L-peptide  12  6  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MGY
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
 MGY  N    N  NH1    0  -0.591   0.2965  -0.2132   1.3938
 MGY  CA   C  CH2    0  -0.401  -0.6554  -0.0962   0.3127
 MGY  C    C  C      0   0.389   0.0109   0.0463  -1.0680
 MGY  O    O  O      0  -0.609   1.2036   0.4087  -1.0902
 MGY  OXT  O  OC    -1  -0.624  -0.7209  -0.1735  -2.0534
 MGY  CN   C  CH3    0  -0.513  -0.2847   0.0463   2.6905
 MGY  HN   H  HNH1   0   0.331   1.0521   0.4341   1.2136
 MGY  HA1  H  HCH2   0   0.211  -1.3181  -0.9681   0.3065
 MGY  HA2  H  HCH2   0   0.188  -1.3241   0.7777   0.4336
 MGY  HN1  H  HCH3   0   0.224   0.4861   0.0136   3.4614
 MGY  HN2  H  HCH3   0   0.184  -0.7975   1.0175   2.7677
 MGY  HN3  H  HCH3   0   0.213  -1.0220  -0.7220   2.9357

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
 MGY  N   CA   single  1.451  0.016  1.451
 MGY  N   CN   single  1.445  0.020  1.445
 MGY  N   HN   single  0.890  0.020  1.040
 MGY  CA  C    single  1.516  0.018  1.516
 MGY  CA  HA1  single  0.970  0.020  1.090
 MGY  CA  HA2  single  0.970  0.020  1.090
 MGY  C   O    deloc   1.231  0.020  1.231
 MGY  C   OXT  deloc   1.247  0.020  1.247
 MGY  CN  HN1  single  0.970  0.020  1.090
 MGY  CN  HN2  single  0.970  0.020  1.090
 MGY  CN  HN3  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
 MGY  HN   N   CN   110.22  3.000
 MGY  HN   N   CA   107.89  3.000
 MGY  CN   N   CA   113.07  3.000
 MGY  HA2  CA  HA1  105.28  3.000
 MGY  HA2  CA  C    106.64  3.000
 MGY  HA1  CA  C    109.30  3.000
 MGY  HA2  CA  N    112.34  3.000
 MGY  HA1  CA  N    109.77  3.000
 MGY  C    CA  N    113.30  2.900
 MGY  OXT  C   O    126.77  3.000
 MGY  OXT  C   CA   116.00  3.000
 MGY  O    C   CA   120.80  2.100
 MGY  HN3  CN  HN2  106.87  3.000
 MGY  HN3  CN  HN1  107.29  3.000
 MGY  HN2  CN  HN1  107.82  3.000
 MGY  HN3  CN  N    110.28  3.000
 MGY  HN2  CN  N    114.13  3.000
 MGY  HN1  CN  N    110.17  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
 MGY  Var_01  O    C   CA  N    -19.08  30.0  3
 MGY  Var_02  CN   N   CA  C    162.88  30.0  1
 MGY  Var_03  HN1  CN  N   CA  -176.08  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
 MGY  plan-1  CA   0.020
 MGY  plan-1  C    0.020
 MGY  plan-1  O    0.020
 MGY  plan-1  OXT  0.020

