# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 18 02:54:54 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-acetyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[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
 NLG  NLG  'N-acetyl-L-glutamic acid '  ligand  24  13  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NLG
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
 NLG  CA    C  CH1   0  -0.169  -0.3067  -0.3652  -0.5581
 NLG  C     C  C     0   0.539  -1.5236  -0.2122  -1.4597
 NLG  OXT   O  OH1   0  -0.581  -1.5385   0.9289  -2.1260
 NLG  O     O  O     0  -0.442  -2.4020  -1.0360  -1.5119
 NLG  CB    C  CH2   0  -0.475  -0.6636   0.0939   0.8574
 NLG  CG    C  CH2   0  -0.580   0.4428  -0.2394   1.8458
 NLG  CD    C  C     0   0.554   0.1102   0.1723   3.2532
 NLG  OE1   O  O     0  -0.442  -0.8703   0.7929   3.5801
 NLG  OE2   O  OH1   0  -0.595   1.0400  -0.2259   4.1143
 NLG  C7    C  C     0   0.537   1.4662  -0.0282  -2.1851
 NLG  C8    C  CH3   0  -0.777   2.6425   0.8156  -2.5952
 NLG  O7    O  O     0  -0.500   1.1028  -1.0048  -2.8254
 NLG  N2    N  NH1   0  -0.638   0.8456   0.3423  -1.0484
 NLG  HA    H  HCH1  0   0.291  -0.0881  -1.4360  -0.5333
 NLG  HXT   H  HOH1  0   0.486  -2.3458   0.9886  -2.6588
 NLG  HBC1  H  HCH2  0   0.261  -0.8713   1.1665   0.8585
 NLG  HBC2  H  HCH2  0   0.274  -1.5852  -0.4061   1.1575
 NLG  HGC1  H  HCH2  0   0.288   0.6497  -1.3135   1.8386
 NLG  HGC2  H  HCH2  0   0.289   1.3868   0.2394   1.5695
 NLG  HE2   H  HOH1  0   0.481   0.8032   0.0587   5.0097
 NLG  H8C1  H  HCH3  0   0.268   2.4933   1.1781  -3.6116
 NLG  H8C2  H  HCH3  0   0.252   2.8167   1.6671  -1.9404
 NLG  H8C3  H  HCH3  0   0.271   3.5417   0.1989  -2.6009
 NLG  H2    H  HNH1  0   0.408   1.1011   1.2166  -0.6168

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
 NLG  CA   C     single  1.522  0.020  1.522
 NLG  CA   CB    single  1.530  0.020  1.530
 NLG  CA   N2    single  1.438  0.020  1.438
 NLG  CA   HA    single  0.970  0.020  1.090
 NLG  C    OXT   single  1.321  0.020  1.321
 NLG  C    O     double  1.205  0.020  1.205
 NLG  OXT  HXT   single  0.850  0.020  0.980
 NLG  CB   CG    single  1.521  0.020  1.521
 NLG  CB   HBC1  single  0.970  0.020  1.090
 NLG  CB   HBC2  single  0.970  0.020  1.090
 NLG  CG   CD    single  1.504  0.020  1.504
 NLG  CG   HGC1  single  0.970  0.020  1.090
 NLG  CG   HGC2  single  0.970  0.020  1.090
 NLG  CD   OE1   double  1.206  0.020  1.206
 NLG  CD   OE2   single  1.328  0.020  1.328
 NLG  OE2  HE2   single  0.850  0.020  0.980
 NLG  C7   C8    single  1.505  0.020  1.505
 NLG  C7   O7    double  1.223  0.020  1.223
 NLG  C7   N2    single  1.347  0.020  1.347
 NLG  C8   H8C1  single  0.970  0.020  1.090
 NLG  C8   H8C2  single  0.970  0.020  1.090
 NLG  C8   H8C3  single  0.970  0.020  1.090
 NLG  N2   H2    single  0.860  0.020  1.020

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
 NLG  HA    CA   N2    109.23  3.000
 NLG  HA    CA   CB    108.64  3.000
 NLG  N2    CA   CB    110.77  3.000
 NLG  HA    CA   C     105.77  3.000
 NLG  N2    CA   C     112.90  3.000
 NLG  CB    CA   C     109.34  3.000
 NLG  O     C    OXT   124.06  3.000
 NLG  O     C    CA    122.65  3.000
 NLG  OXT   C    CA    113.23  3.000
 NLG  HXT   OXT  C     109.87  3.000
 NLG  HBC2  CB   HBC1  106.81  3.000
 NLG  HBC2  CB   CG    109.60  3.000
 NLG  HBC1  CB   CG    110.66  3.000
 NLG  HBC2  CB   CA    108.31  3.000
 NLG  HBC1  CB   CA    109.87  3.000
 NLG  CG    CB   CA    111.45  3.000
 NLG  HGC2  CG   HGC1  105.36  3.000
 NLG  HGC2  CG   CD    107.90  3.000
 NLG  HGC1  CG   CD    108.47  3.000
 NLG  HGC2  CG   CB    111.58  3.000
 NLG  HGC1  CG   CB    110.40  3.000
 NLG  CD    CG   CB    112.80  3.000
 NLG  OE2   CD   OE1   123.22  3.000
 NLG  OE2   CD   CG    111.71  3.000
 NLG  OE1   CD   CG    125.07  3.000
 NLG  HE2   OE2  CD    109.87  3.000
 NLG  N2    C7   O7    121.64  3.000
 NLG  N2    C7   C8    115.85  3.000
 NLG  O7    C7   C8    122.51  3.000
 NLG  H8C3  C8   H8C2  108.28  3.000
 NLG  H8C3  C8   H8C1  107.24  3.000
 NLG  H8C2  C8   H8C1  108.85  3.000
 NLG  H8C3  C8   C7    109.20  3.000
 NLG  H8C2  C8   C7    113.57  3.000
 NLG  H8C1  C8   C7    109.50  3.000
 NLG  H2    N2   C7    118.89  3.000
 NLG  H2    N2   CA    118.94  3.000
 NLG  C7    N2   CA    121.43  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
 NLG  CONST_01  C8    C7   N2  CA   180.00   0.0  0
 NLG  CONST_02  O7    C7   N2  CA     0.00   0.0  0
 NLG  CONST_03  H2    N2   C7  C8     0.00   0.0  0
 NLG  CONST_04  HXT   OXT  C   CA   180.00   0.0  0
 NLG  CONST_05  HE2   OE2  CD  CG   180.00   0.0  0
 NLG  Var_01    CD    CG   CB  CA  -178.76  30.0  3
 NLG  Var_02    OE1   CD   CG  CB    -5.48  30.0  3
 NLG  Var_03    H8C1  C8   C7  O7    56.14  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
 NLG  chir_01  CA  C  CB  N2  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
 NLG  plan-1  CA   0.020
 NLG  plan-1  C7   0.020
 NLG  plan-1  C8   0.020
 NLG  plan-1  O7   0.020
 NLG  plan-1  N2   0.020
 NLG  plan-1  H2   0.020
 NLG  plan-2  CA   0.020
 NLG  plan-2  C    0.020
 NLG  plan-2  OXT  0.020
 NLG  plan-2  O    0.020
 NLG  plan-2  HXT  0.020
 NLG  plan-3  CG   0.020
 NLG  plan-3  CD   0.020
 NLG  plan-3  OE1  0.020
 NLG  plan-3  OE2  0.020
 NLG  plan-3  HE2  0.020

