# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:39:42 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: N-methyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](CCC(O)=O)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
 EME  EME  'N-methyl-L-glutamic acid '  L-peptide  22  11  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EME
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
 EME  C7   C  CH3   0  -0.530  -2.2053   2.3869  -0.1298
 EME  N2   N  NH1   0  -0.594  -1.1962   1.5242   0.4540
 EME  CA   C  CH1   0  -0.174  -0.9589   0.3172  -0.2985
 EME  C    C  C     0   0.539  -2.0905  -0.6704  -0.0632
 EME  O    O  O     0  -0.432  -2.8069  -0.6897   0.9034
 EME  CB   C  CH2   0  -0.451   0.3525  -0.3567   0.1326
 EME  CG   C  CH2   0  -0.591   1.5751   0.4166  -0.3395
 EME  CD   C  C     0   0.557   2.8715  -0.2591   0.0160
 EME  OE2  O  O     0  -0.442   2.9734  -1.2770   0.6535
 EME  OE1  O  OH1   0  -0.596   3.9175   0.4074  -0.4611
 EME  OXT  O  OH1   0  -0.594  -2.1730  -1.5515  -1.0546
 EME  H1   H  HCH3  0   0.238  -2.2730   3.3070   0.4497
 EME  H2   H  HCH3  0   0.201  -2.0073   2.6591  -1.1752
 EME  H3   H  HCH3  0   0.228  -3.1855   1.9100  -0.0921
 EME  H4   H  HNH1  0   0.358  -0.3336   2.0455   0.5315
 EME  H6   H  HCH1  0   0.238  -0.9052   0.4988  -1.3852
 EME  H7   H  HCH2  0   0.252   0.3546  -0.4556   1.2202
 EME  H8   H  HCH2  0   0.262   0.3932  -1.3655  -0.2801
 EME  H9   H  HCH2  0   0.287   1.5438   0.5488  -1.4251
 EME  H10  H  HCH2  0   0.281   1.6100   1.4273   0.0775
 EME  H11  H  HOH1  0   0.480   4.7384  -0.0456  -0.2170
 EME  H12  H  HOH1  0   0.481  -2.8563  -2.2108  -0.8611

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
 EME  C7   N2   single  1.450  0.020  1.450
 EME  N2   CA   single  1.442  0.020  1.442
 EME  CB   CA   single  1.530  0.020  1.530
 EME  CB   CG   single  1.522  0.020  1.522
 EME  CA   C    single  1.525  0.021  1.525
 EME  OE2  CD   double  1.205  0.020  1.205
 EME  O    C    double  1.231  0.020  1.231
 EME  CD   CG   single  1.505  0.020  1.505
 EME  CD   OE1  single  1.329  0.020  1.329
 EME  C    OXT  single  1.329  0.020  1.329
 EME  C7   H1   single  0.970  0.020  1.090
 EME  C7   H2   single  0.970  0.020  1.090
 EME  C7   H3   single  0.970  0.020  1.090
 EME  N2   H4   single  0.890  0.020  1.040
 EME  CA   H6   single  0.970  0.020  1.090
 EME  CB   H7   single  0.970  0.020  1.090
 EME  CB   H8   single  0.970  0.020  1.090
 EME  CG   H9   single  0.970  0.020  1.090
 EME  CG   H10  single  0.970  0.020  1.090
 EME  OE1  H11  single  0.850  0.020  0.980
 EME  OXT  H12  single  0.850  0.020  0.980

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
 EME  H3   C7   H2   107.65  3.000
 EME  H3   C7   H1   107.16  3.000
 EME  H2   C7   H1   107.95  3.000
 EME  H3   C7   N2   110.56  3.000
 EME  H2   C7   N2   113.89  3.000
 EME  H1   C7   N2   109.37  3.000
 EME  H4   N2   CA   109.34  3.000
 EME  H4   N2   C7   108.53  3.000
 EME  CA   N2   C7   113.73  3.000
 EME  H6   CA   CB   107.89  3.000
 EME  H6   CA   C    107.19  3.000
 EME  CB   CA   C    110.10  1.900
 EME  H6   CA   N2   112.60  3.000
 EME  C    CA   N2   109.90  3.000
 EME  CB   CA   N2   111.18  3.000
 EME  OXT  C    O    123.48  3.000
 EME  OXT  C    CA   111.19  3.000
 EME  O    C    CA   120.80  1.700
 EME  H8   CB   H7   107.04  3.000
 EME  H8   CB   CG   108.82  3.000
 EME  H7   CB   CG   110.70  3.000
 EME  H8   CB   CA   109.36  3.000
 EME  H7   CB   CA   108.71  3.000
 EME  CG   CB   CA   112.08  3.000
 EME  H10  CG   H9   105.51  3.000
 EME  H10  CG   CD   107.30  3.000
 EME  H9   CG   CD   108.27  3.000
 EME  H10  CG   CB   112.14  3.000
 EME  H9   CG   CB   110.26  3.000
 EME  CD   CG   CB   113.00  3.000
 EME  OE1  CD   OE2  123.16  3.000
 EME  OE1  CD   CG   111.60  3.000
 EME  OE2  CD   CG   125.24  3.000
 EME  H11  OE1  CD   109.99  3.000
 EME  H12  OXT  C    110.24  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
 EME  CONST_01  H12  OXT  C   CA   180.00   0.0  0
 EME  CONST_02  H11  OE1  CD  CG   180.00   0.0  0
 EME  Var_01    CD   CG   CB  CA  -177.32  30.0  3
 EME  Var_02    OE2  CD   CG  CB    -2.89  30.0  2
 EME  Var_03    H1   C7   N2  CA  -175.70  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
 EME  chir_01  CA  N2  CB  C  negativ

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
 EME  plan-1  CA   0.020
 EME  plan-1  C    0.020
 EME  plan-1  O    0.020
 EME  plan-1  OXT  0.020
 EME  plan-1  H12  0.020
 EME  plan-2  CG   0.020
 EME  plan-2  CD   0.020
 EME  plan-2  OE2  0.020
 EME  plan-2  OE1  0.020
 EME  plan-2  H11  0.020

