# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 03:20:31 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: methyl glycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CN
#
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
 MEU  MEU  'methyl glycinate         '  peptide  13  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 GRAND
;

data_comp_MEU
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
 MEU  CB   C  CH3   0  -0.422   2.3813  -0.0063  -0.0092
 MEU  OXT  O  O2    0  -0.456   1.1003   0.6220   0.0135
 MEU  N    N  NH2   0  -0.792  -2.4085  -0.1872  -0.0720
 MEU  CA   C  CH2   0  -0.409  -1.2385   0.6549   0.0171
 MEU  C    C  C     0   0.579   0.0302  -0.1626  -0.0264
 MEU  O    O  O     0  -0.451   0.0825  -1.3643  -0.0753
 MEU  HB1  H  HCH3  0   0.251   3.1103   0.7965   0.0467
 MEU  HB2  H  HCH3  0   0.238   2.5144  -0.6735   0.8422
 MEU  HB3  H  HCH3  0   0.238   2.5332  -0.5680  -0.9308
 MEU  H    H  HNH2  0   0.349  -2.5225  -0.7095   0.7868
 MEU  H2   H  HNH2  0   0.358  -3.2268   0.4017  -0.1490
 MEU  HA1  H  HCH2  0   0.271  -1.2221   1.3407  -0.8340
 MEU  HA2  H  HCH2  0   0.247  -1.1884   1.2915   0.9117

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
 MEU  CB   OXT  single  1.427  0.020  1.427
 MEU  CB   HB1  single  0.970  0.020  1.090
 MEU  CB   HB2  single  0.970  0.020  1.090
 MEU  CB   HB3  single  0.970  0.020  1.090
 MEU  OXT  C    single  1.328  0.020  1.328
 MEU  N    CA   single  1.451  0.016  1.451
 MEU  N    H    single  0.860  0.020  0.860
 MEU  N    H2   single  0.890  0.020  1.040
 MEU  CA   C    single  1.516  0.018  1.516
 MEU  CA   HA1  single  0.970  0.020  1.090
 MEU  CA   HA2  single  0.970  0.020  1.090
 MEU  C    O    double  1.231  0.020  1.231

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
 MEU  HB3  CB   HB2  109.15  3.000
 MEU  HB3  CB   HB1  109.33  3.000
 MEU  HB2  CB   HB1  109.29  3.000
 MEU  HB3  CB   OXT  111.44  3.000
 MEU  HB2  CB   OXT  111.52  3.000
 MEU  HB1  CB   OXT  106.04  3.000
 MEU  C    OXT  CB   117.58  3.000
 MEU  H2   N    H    105.92  3.000
 MEU  H2   N    CA   108.71  3.000
 MEU  H    N    CA   114.00  3.000
 MEU  HA2  CA   HA1  105.64  3.000
 MEU  HA2  CA   C    107.38  3.000
 MEU  HA1  CA   C    107.74  3.000
 MEU  HA2  CA   N    115.14  3.000
 MEU  HA1  CA   N    109.26  3.000
 MEU  C    CA   N    113.30  2.900
 MEU  O    C    CA   120.80  2.100
 MEU  O    C    OXT  123.79  3.000
 MEU  CA   C    OXT  110.89  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
 MEU  Var_01  CA   C   OXT  CB    179.51  30.0  3
 MEU  Var_02  N    CA  C    OXT   178.03  30.0  1
 MEU  Var_03  HB1  CB  OXT  C    -179.09  30.0  3
 MEU  Var_04  H    N   CA   C      71.09  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
 MEU  plan-1  OXT  0.020
 MEU  plan-1  CA   0.020
 MEU  plan-1  C    0.020
 MEU  plan-1  O    0.020

