# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:13:44 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  20  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  -0.643  -1.2061   1.4884  -1.1301
 GAM  CB1  C  CH2    0  -0.400   0.2736  -0.0462   0.2299
 GAM  CG   C  CH2    0  -0.593  -0.5276   0.0825   1.5162
 GAM  CD   C  C      0   0.413   0.2797  -0.0997   2.8152
 GAM  OE1  O  OC    -1  -0.633  -0.3842  -0.3453   3.8454
 GAM  OE2  O  O      0  -0.611   1.5181   0.0373   2.7566
 GAM  C    C  C      0   0.429   0.4938  -0.0411  -2.2329
 GAM  O    O  O      0  -0.607   1.0184   0.9930  -2.6909
 GAM  OXT  O  OC    -1  -0.619   0.7538  -1.2117  -2.5846
 GAM  CA   C  CT     0  -0.033  -0.5325   0.1216  -1.0799
 GAM  N    N  NH2    0  -0.806  -1.5705  -0.8969  -1.2504
 GAM  H21  H  HCH3   0   0.204  -2.0015   1.5659  -0.3849
 GAM  H22  H  HCH3   0   0.210  -0.4961   2.2925  -0.9402
 GAM  H23  H  HCH3   0   0.213  -1.6593   1.6652  -2.1066
 GAM  H11  H  HCH2   0   0.202   0.7559  -1.0294   0.2039
 GAM  H12  H  HCH2   0   0.199   1.0847   0.6873   0.2405
 GAM  HG1  H  HCH2   0   0.226  -0.9993   1.0713   1.5667
 GAM  HG2  H  HCH2   0   0.200  -1.3566  -0.6323   1.5304
 GAM  HN1  H  HNH2   0   0.326  -1.1205  -1.8024  -1.3020
 GAM  HN2  H  HNH2   0   0.325  -2.1605  -0.9165  -0.4270

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  1.525  0.020  1.525
 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  1.521  0.020  1.521
 GAM  CB1  CA   single  1.547  0.020  1.547
 GAM  CB1  H11  single  0.970  0.020  1.090
 GAM  CB1  H12  single  0.970  0.020  1.090
 GAM  CG   CD   single  1.540  0.020  1.540
 GAM  CG   HG1  single  0.970  0.020  1.090
 GAM  CG   HG2  single  0.970  0.020  1.090
 GAM  CD   OE1  deloc   1.250  0.020  1.250
 GAM  CD   OE2  deloc   1.247  0.020  1.247
 GAM  C    O    deloc   1.247  0.020  1.247
 GAM  C    OXT  deloc   1.250  0.020  1.250
 GAM  C    CA   single  1.552  0.020  1.552
 GAM  CA   N    single  1.464  0.020  1.464
 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  107.89  3.000
 GAM  H23  CB2  H21  107.25  3.000
 GAM  H22  CB2  H21  107.65  3.000
 GAM  H23  CB2  CA   111.00  3.000
 GAM  H22  CB2  CA   111.60  3.000
 GAM  H21  CB2  CA   111.27  3.000
 GAM  H12  CB1  H11  106.00  3.000
 GAM  H12  CB1  CA   108.78  3.000
 GAM  H11  CB1  CA   107.86  3.000
 GAM  H12  CB1  CG   109.01  3.000
 GAM  H11  CB1  CG   109.14  3.000
 GAM  CA   CB1  CG   115.62  3.000
 GAM  HG2  CG   HG1  105.22  3.000
 GAM  HG2  CG   CD   107.98  3.000
 GAM  HG1  CG   CD   107.05  3.000
 GAM  HG2  CG   CB1  110.78  3.000
 GAM  HG1  CG   CB1  109.99  3.000
 GAM  CD   CG   CB1  115.29  3.000
 GAM  OE2  CD   OE1  125.99  3.000
 GAM  OE2  CD   CG   117.89  3.000
 GAM  OE1  CD   CG   116.09  3.000
 GAM  CA   C    OXT  116.41  3.000
 GAM  CA   C    O    117.66  3.000
 GAM  OXT  C    O    125.88  3.000
 GAM  N    CA   C    108.02  3.000
 GAM  N    CA   CB1  113.11  3.000
 GAM  C    CA   CB1  105.84  3.000
 GAM  N    CA   CB2  107.85  3.000
 GAM  C    CA   CB2  111.20  3.000
 GAM  CB1  CA   CB2  110.81  3.000
 GAM  HN2  N    HN1  106.43  3.000
 GAM  HN2  N    CA   109.37  3.000
 GAM  HN1  N    CA   108.24  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
 GAM  Var_01  OE1  CD   CG  CB1  -162.02  30.0  3
 GAM  Var_02  CA   CB1  CG  CD    179.42  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-2  C    0.020
 GAM  plan-2  O    0.020
 GAM  plan-2  OXT  0.020
 GAM  plan-2  CA   0.020

