# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:11:20 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  22  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  -0.182  -0.3845  -0.3587  -0.5619
 NLG  C     C  C      0   0.409  -1.6194  -0.0324  -1.4410
 NLG  OXT   O  OC    -1  -0.600  -1.5260   0.8999  -2.2571
 NLG  O     O  O      0  -0.621  -2.6214  -0.7434  -1.2209
 NLG  CB    C  CH2    0  -0.449  -0.6458   0.0209   0.8964
 NLG  CG    C  CH2    0  -0.578   0.4578  -0.4179   1.8457
 NLG  CD    C  C      0   0.411   0.2316  -0.0808   3.3302
 NLG  OE1   O  O      0  -0.609  -0.7738   0.5935   3.6286
 NLG  OE2   O  OC    -1  -0.633   1.0939  -0.5115   4.1255
 NLG  C7    C  C      0   0.521   1.4473  -0.0558  -2.1540
 NLG  C8    C  CH3    0  -0.780   2.5823   0.8480  -2.5730
 NLG  O7    O  O      0  -0.526   1.1542  -1.0553  -2.8025
 NLG  N2    N  NH1    0  -0.611   0.8177   0.2934  -1.0261
 NLG  HA    H  HCH1   0   0.224  -0.2225  -1.4399  -0.6081
 NLG  HBC1  H  HCH2   0   0.210  -0.7970   1.1032   0.9672
 NLG  HBC2  H  HCH2   0   0.227  -1.5900  -0.4359   1.1940
 NLG  HGC1  H  HCH2   0   0.217   0.6057  -1.5003   1.7553
 NLG  HGC2  H  HCH2   0   0.222   1.4157   0.0206   1.5446
 NLG  H8C1  H  HCH3   0   0.259   3.4992   0.2658  -2.6642
 NLG  H8C2  H  HCH3   0   0.259   2.3656   1.2688  -3.5552
 NLG  H8C3  H  HCH3   0   0.243   2.7635   1.6694  -1.8817
 NLG  H2    H  HNH1   0   0.386   1.0518   1.1822  -0.6138

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  1.551  0.020  1.551
 NLG  CA  CB    single  1.529  0.020  1.529
 NLG  CA  N2    single  1.444  0.020  1.444
 NLG  CA  HA    single  0.970  0.020  1.090
 NLG  C   OXT   deloc   1.243  0.020  1.243
 NLG  C   O     deloc   1.248  0.020  1.248
 NLG  CB  CG    single  1.520  0.020  1.520
 NLG  CB  HBC1  single  0.970  0.020  1.090
 NLG  CB  HBC2  single  0.970  0.020  1.090
 NLG  CG  CD    single  1.539  0.020  1.539
 NLG  CG  HGC1  single  0.970  0.020  1.090
 NLG  CG  HGC2  single  0.970  0.020  1.090
 NLG  CD  OE1   deloc   1.247  0.020  1.247
 NLG  CD  OE2   deloc   1.250  0.020  1.250
 NLG  C7  C8    single  1.510  0.020  1.510
 NLG  C7  O7    double  1.227  0.020  1.227
 NLG  C7  N2    single  1.338  0.020  1.338
 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    108.02  3.000
 NLG  HA    CA  CB    108.11  3.000
 NLG  N2    CA  CB    109.67  3.000
 NLG  HA    CA  C     107.57  3.000
 NLG  N2    CA  C     112.69  3.000
 NLG  CB    CA  C     110.63  3.000
 NLG  O     C   OXT   127.13  3.000
 NLG  O     C   CA    114.80  3.000
 NLG  OXT   C   CA    118.06  3.000
 NLG  HBC2  CB  HBC1  106.08  3.000
 NLG  HBC2  CB  CG    109.71  3.000
 NLG  HBC1  CB  CG    110.19  3.000
 NLG  HBC2  CB  CA    107.71  3.000
 NLG  HBC1  CB  CA    109.30  3.000
 NLG  CG    CB  CA    113.56  3.000
 NLG  HGC2  CG  HGC1  104.75  3.000
 NLG  HGC2  CG  CD    107.81  3.000
 NLG  HGC1  CG  CD    108.40  3.000
 NLG  HGC2  CG  CB    110.34  3.000
 NLG  HGC1  CG  CB    109.36  3.000
 NLG  CD    CG  CB    115.61  3.000
 NLG  OE2   CD  OE1   126.20  3.000
 NLG  OE2   CD  CG    115.91  3.000
 NLG  OE1   CD  CG    117.89  3.000
 NLG  N2    C7  O7    123.08  3.000
 NLG  N2    C7  C8    115.55  3.000
 NLG  O7    C7  C8    121.36  3.000
 NLG  H8C3  C8  H8C2  108.29  3.000
 NLG  H8C3  C8  H8C1  108.43  3.000
 NLG  H8C2  C8  H8C1  107.33  3.000
 NLG  H8C3  C8  C7    113.61  3.000
 NLG  H8C2  C8  C7    109.36  3.000
 NLG  H8C1  C8  C7    109.62  3.000
 NLG  H2    N2  C7    117.77  3.000
 NLG  H2    N2  CA    117.41  3.000
 NLG  C7    N2  CA    123.00  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  Var_01    CD    CG  CB  CA  -179.00  30.0  3
 NLG  Var_02    OE1   CD  CG  CB    -4.72  30.0  3
 NLG  Var_03    H8C1  C8  C7  O7   -55.71  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-3  CG   0.020
 NLG  plan-3  CD   0.020
 NLG  plan-3  OE1  0.020
 NLG  plan-3  OE2  0.020

