# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:03:33 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 2-methyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](N)(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
 GAM  GAM  '2-methyl-L-glutamic acid '  ligand  22  11  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GAM
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
 GAM  CB2  C  CH3   0  -0.663  -1.1812   1.4085  -1.1740
 GAM  CB1  C  CH2   0  -0.414   0.3633  -0.0180   0.2559
 GAM  CG   C  CH2   0  -0.597  -0.4941   0.0265   1.5098
 GAM  CD   C  C     0   0.559   0.3111  -0.1097   2.7730
 GAM  OE1  O  OH1   0  -0.597  -0.4520   0.0105   3.8557
 GAM  OE2  O  O     0  -0.443   1.4990  -0.3089   2.8273
 GAM  C    C  C     0   0.578   0.5141   0.0030  -2.2209
 GAM  O    O  O     0  -0.447   1.6214   0.4833  -2.1910
 GAM  OXT  O  OH1   0  -0.577   0.0136  -0.5743  -3.3018
 GAM  CA   C  CT    0  -0.059  -0.4621   0.0571  -1.0449
 GAM  N    N  NH2   0  -0.785  -1.4527  -0.9954  -1.1769
 GAM  H21  H  HCH3  0   0.247  -1.9437   1.5124  -0.4010
 GAM  H22  H  HCH3  0   0.243  -0.4847   2.2399  -1.0726
 GAM  H23  H  HCH3  0   0.252  -1.6840   1.4915  -2.1378
 GAM  H11  H  HCH2  0   0.245   0.9408  -0.9470   0.2485
 GAM  H12  H  HCH2  0   0.242   1.0866   0.7975   0.2834
 GAM  HG1  H  HCH2  0   0.284  -1.0647   0.9573   1.5747
 GAM  HG2  H  HCH2  0   0.273  -1.2378  -0.7766   1.5113
 GAM  HO1  H  HOH1  0   0.479   0.0886  -0.0893   4.6534
 GAM  HOX  H  HOH1  0   0.477   0.6622  -0.5181  -4.0201
 GAM  HN1  H  HNH2  0   0.350  -1.0521  -1.8991  -0.9531
 GAM  HN2  H  HNH2  0   0.353  -2.2044  -0.8434  -0.5168

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
 GAM  CB2  CA   single  1.536  0.020  1.536
 GAM  CB2  H21  single  0.970  0.020  1.090
 GAM  CB2  H22  single  0.970  0.020  1.090
 GAM  CB2  H23  single  0.970  0.020  1.090
 GAM  CB1  CG   single  1.520  0.020  1.520
 GAM  CB1  CA   single  1.542  0.020  1.542
 GAM  CB1  H11  single  0.970  0.020  1.090
 GAM  CB1  H12  single  0.970  0.020  1.090
 GAM  CG   CD   single  1.504  0.020  1.504
 GAM  CG   HG1  single  0.970  0.020  1.090
 GAM  CG   HG2  single  0.970  0.020  1.090
 GAM  CD   OE1  single  1.330  0.020  1.330
 GAM  CD   OE2  double  1.206  0.020  1.206
 GAM  OE1  HO1  single  0.850  0.020  0.980
 GAM  C    O    double  1.207  0.020  1.207
 GAM  C    OXT  single  1.324  0.020  1.324
 GAM  C    CA   single  1.529  0.020  1.529
 GAM  OXT  HOX  single  0.850  0.020  0.980
 GAM  CA   N    single  1.451  0.020  1.451
 GAM  N    HN1  single  0.890  0.020  1.040
 GAM  N    HN2  single  0.890  0.020  1.040

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
 GAM  H23  CB2  H22  108.61  3.000
 GAM  H23  CB2  H21  107.27  3.000
 GAM  H22  CB2  H21  107.96  3.000
 GAM  H23  CB2  CA   110.92  3.000
 GAM  H22  CB2  CA   111.36  3.000
 GAM  H21  CB2  CA   110.57  3.000
 GAM  H12  CB1  H11  106.57  3.000
 GAM  H12  CB1  CA   109.86  3.000
 GAM  H11  CB1  CA   108.56  3.000
 GAM  H12  CB1  CG   109.36  3.000
 GAM  H11  CB1  CG   109.17  3.000
 GAM  CA   CB1  CG   113.11  3.000
 GAM  HG2  CG   HG1  105.66  3.000
 GAM  HG2  CG   CD   107.23  3.000
 GAM  HG1  CG   CD   107.85  3.000
 GAM  HG2  CG   CB1  111.28  3.000
 GAM  HG1  CG   CB1  111.60  3.000
 GAM  CD   CG   CB1  112.84  3.000
 GAM  OE2  CD   OE1  122.93  3.000
 GAM  OE2  CD   CG   125.47  3.000
 GAM  OE1  CD   CG   111.61  3.000
 GAM  HO1  OE1  CD   109.93  3.000
 GAM  CA   C    OXT  113.70  3.000
 GAM  CA   C    O    123.52  3.000
 GAM  OXT  C    O    122.72  3.000
 GAM  HOX  OXT  C    109.07  3.000
 GAM  N    CA   C    109.88  3.000
 GAM  N    CA   CB1  113.99  3.000
 GAM  C    CA   CB1  107.77  3.000
 GAM  N    CA   CB2  108.11  3.000
 GAM  C    CA   CB2  105.38  3.000
 GAM  CB1  CA   CB2  111.36  3.000
 GAM  HN2  N    HN1  106.47  3.000
 GAM  HN2  N    CA   109.80  3.000
 GAM  HN1  N    CA   110.90  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
 GAM  CONST_01  HO1  OE1  CD  CG   180.00   0.0  0
 GAM  CONST_02  HOX  OXT  C   O      0.00   0.0  0
 GAM  Var_01    OE1  CD   CG  CB1  176.35  30.0  3
 GAM  Var_02    CA   CB1  CG  CD   177.40  30.0  1

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
 GAM  chir_01  CA  CB1  C  N  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
 GAM  plan-1  CG   0.020
 GAM  plan-1  CD   0.020
 GAM  plan-1  OE1  0.020
 GAM  plan-1  OE2  0.020
 GAM  plan-1  HO1  0.020
 GAM  plan-2  C    0.020
 GAM  plan-2  O    0.020
 GAM  plan-2  OXT  0.020
 GAM  plan-2  CA   0.020
 GAM  plan-2  HOX  0.020

