# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 18:52:41 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: (3S)-3-methyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(O)=O)[C@H](N)C(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
 MEG  MEG  '(3S)-3-methyl-L-glutamic acid'  L-peptide  20  11  .  2012-08-28  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MEG
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
 MEG  N    N  NH2    0  -0.792  -4.6672  3.2661  1.0958
 MEG  CA   C  CH1    0  -0.168  -4.5608  2.7212  2.4504
 MEG  CB   C  CH1    0  -0.208  -5.9521  2.7334  3.1106
 MEG  CG   C  CH2    0  -0.548  -6.4640  4.1614  3.2770
 MEG  CD   C  C      0   0.396  -7.9482  4.3215  3.6600
 MEG  OE1  O  O      0  -0.612  -8.7497  3.4585  3.2429
 MEG  OE2  O  OC    -1  -0.622  -8.2412  5.3380  4.3253
 MEG  C    C  C      0   0.386  -3.9425  1.3039  2.4703
 MEG  O    O  O      0  -0.615  -4.4293  0.4826  1.6612
 MEG  C1   C  CH3    0  -0.666  -5.9520  2.0167  4.4589
 MEG  H    H  HNH2   0   0.331  -3.7355  3.3909  0.7167
 MEG  H2   H  HNH2   0   0.320  -5.0887  2.5461  0.5186
 MEG  HA   H  HCH1   0   0.180  -3.9127  3.3920  3.0266
 MEG  HB   H  HCH1   0   0.187  -6.6343  2.1972  2.4414
 MEG  HG2  H  HCH2   0   0.184  -5.8412  4.6808  4.0140
 MEG  HG3  H  HCH2   0   0.223  -6.3142  4.7000  2.3348
 MEG  H11  H  HCH3   0   0.219  -6.9337  2.0811  4.9293
 MEG  H12  H  HCH3   0   0.220  -5.7090  0.9575  4.3685
 MEG  H13  H  HCH3   0   0.201  -5.2268  2.4659  5.1422
 MEG  OXT  O  OC    -1  -0.615  -3.0165  1.0871  3.2791

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
 MEG  N   CA   single  1.458  0.019  1.458
 MEG  N   H    single  0.860  0.020  0.860
 MEG  N   H2   single  0.890  0.020  1.040
 MEG  CA  CB   single  1.530  0.020  1.530
 MEG  CA  C    single  1.525  0.021  1.525
 MEG  CA  HA   single  0.970  0.020  0.970
 MEG  CB  CG   single  1.526  0.020  1.526
 MEG  CB  C1   single  1.527  0.020  1.527
 MEG  CB  HB   single  0.970  0.020  1.090
 MEG  CG  CD   single  1.541  0.020  1.541
 MEG  CG  HG2  single  0.970  0.020  1.090
 MEG  CG  HG3  single  0.970  0.020  1.090
 MEG  CD  OE1  deloc   1.249  0.020  1.249
 MEG  CD  OE2  deloc   1.250  0.020  1.250
 MEG  C   O    deloc   1.231  0.020  1.231
 MEG  C1  H11  single  0.970  0.020  1.090
 MEG  C1  H12  single  0.970  0.020  1.090
 MEG  C1  H13  single  0.970  0.020  1.090
 MEG  C   OXT  deloc   1.248  0.020  1.248

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
 MEG  H2   N   H    104.87  3.000
 MEG  H2   N   CA   107.01  3.000
 MEG  H    N   CA   114.00  3.000
 MEG  HA   CA  C    109.00  3.000
 MEG  HA   CA  CB   109.00  3.000
 MEG  C    CA  CB   110.10  1.900
 MEG  HA   CA  N    110.00  3.000
 MEG  C    CA  N    111.00  2.800
 MEG  CB   CA  N    110.50  1.700
 MEG  HB   CB  C1   108.03  3.000
 MEG  HB   CB  CG   108.40  3.000
 MEG  C1   CB  CG   110.05  3.000
 MEG  HB   CB  CA   107.26  3.000
 MEG  C1   CB  CA   112.01  3.000
 MEG  CG   CB  CA   110.93  3.000
 MEG  HG3  CG  HG2  105.53  3.000
 MEG  HG3  CG  CD   107.11  3.000
 MEG  HG2  CG  CD   109.32  3.000
 MEG  HG3  CG  CB   108.69  3.000
 MEG  HG2  CG  CB   109.04  3.000
 MEG  CD   CG  CB   116.58  3.000
 MEG  OE2  CD  OE1  126.10  3.000
 MEG  OE2  CD  CG   116.27  3.000
 MEG  OE1  CD  CG   117.58  3.000
 MEG  OXT  C   O    126.40  3.000
 MEG  OXT  C   CA   117.65  3.000
 MEG  O    C   CA   120.80  1.700
 MEG  H13  C1  H12  107.64  3.000
 MEG  H13  C1  H11  107.66  3.000
 MEG  H12  C1  H11  107.09  3.000
 MEG  H13  C1  CB   111.04  3.000
 MEG  H12  C1  CB   112.50  3.000
 MEG  H11  C1  CB   110.68  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
 MEG  Var_01  OE1  CD  CG  CB  -31.67  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
 MEG  chir_01  CA  N   CB  C   negativ
 MEG  chir_02  CB  CA  CG  C1  positiv

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
 MEG  plan-1  CG   0.020
 MEG  plan-1  CD   0.020
 MEG  plan-1  OE1  0.020
 MEG  plan-1  OE2  0.020
 MEG  plan-2  CA   0.020
 MEG  plan-2  C    0.020
 MEG  plan-2  O    0.020
 MEG  plan-2  OXT  0.020

