# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 02:14:48 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: N~2~-acetyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CCC(N)=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
 NLQ  NLQ  'N~2~-acetyl-L-glutamine  '  L-peptide  24  13  .  2012-08-28  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NLQ
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
 NLQ  OXT   O  OC    -1  -0.596  60.3705  25.7820  33.5021
 NLQ  C     C  C      0   0.439  60.2204  25.7781  32.2537
 NLQ  O     O  O      0  -0.571  59.9663  26.7560  31.5404
 NLQ  CA    C  CH1    0  -0.176  60.4184  24.4065  31.5565
 NLQ  N     N  NH1    0  -0.622  59.6788  24.3006  30.3185
 NLQ  C6    C  C      0   0.516  58.3422  24.1967  30.2849
 NLQ  O4    O  O      0  -0.508  57.6608  24.0994  31.2984
 NLQ  C7    C  CH3    0  -0.775  57.7214  24.1729  28.9085
 NLQ  CB    C  CH2    0  -0.468  61.8954  24.1463  31.2324
 NLQ  CG    C  CH2    0  -0.559  62.8680  24.1810  32.4136
 NLQ  CD    C  C      0   0.468  62.5792  23.1107  33.4523
 NLQ  NE2   N  NH2    0  -0.824  61.6963  23.4771  34.3930
 NLQ  OE1   O  O      0  -0.498  63.1187  22.0108  33.4141
 NLQ  HA    H  HCH1   0   0.234  60.0586  23.6203  32.2243
 NLQ  H     H  HNH1   0   0.391  60.1679  24.4838  29.4570
 NLQ  H71   H  HCH3   0   0.260  57.1658  23.2440  28.7791
 NLQ  H72   H  HCH3   0   0.259  57.0074  24.9914  28.8169
 NLQ  H73   H  HCH3   0   0.244  58.4447  24.2553  28.0992
 NLQ  HB2   H  HCH2   0   0.242  62.2315  24.8903  30.5034
 NLQ  HB3   H  HCH2   0   0.245  61.9712  23.1742  30.7370
 NLQ  HG2   H  HCH2   0   0.251  62.8666  25.1695  32.8741
 NLQ  HG3   H  HCH2   0   0.256  63.8730  24.0087  32.0271
 NLQ  HE21  H  HNH2   0   0.377  61.3649  22.7877  35.0491
 NLQ  HE22  H  HNH2   0   0.416  61.1438  24.3300  34.2456

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
 NLQ  OXT  C     deloc   1.257  0.020  1.257
 NLQ  C    O     deloc   1.231  0.020  1.231
 NLQ  C    CA    single  1.525  0.021  1.525
 NLQ  CA   N     single  1.458  0.019  1.458
 NLQ  CA   CB    single  1.530  0.020  1.530
 NLQ  CA   HA    single  0.970  0.020  0.970
 NLQ  N    C6    single  1.341  0.020  1.341
 NLQ  N    H     single  0.860  0.020  0.860
 NLQ  C6   O4    double  1.225  0.020  1.225
 NLQ  C6   C7    single  1.510  0.020  1.510
 NLQ  C7   H71   single  0.970  0.020  1.090
 NLQ  C7   H72   single  0.970  0.020  1.090
 NLQ  C7   H73   single  0.970  0.020  1.090
 NLQ  CB   CG    single  1.531  0.020  1.531
 NLQ  CB   HB2   single  0.970  0.020  1.090
 NLQ  CB   HB3   single  0.970  0.020  1.090
 NLQ  CG   CD    single  1.519  0.020  1.519
 NLQ  CG   HG2   single  0.970  0.020  1.090
 NLQ  CG   HG3   single  0.970  0.020  1.090
 NLQ  CD   NE2   single  1.341  0.020  1.341
 NLQ  CD   OE1   double  1.226  0.020  1.226
 NLQ  NE2  HE21  single  0.890  0.020  1.040
 NLQ  NE2  HE22  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
 NLQ  CA    C    O     120.80  1.700
 NLQ  CA    C    OXT   115.70  3.000
 NLQ  O     C    OXT   126.49  3.000
 NLQ  HA    CA   CB    109.00  3.000
 NLQ  HA    CA   N     110.00  3.000
 NLQ  CB    CA   N     110.50  1.700
 NLQ  HA    CA   C     109.00  3.000
 NLQ  CB    CA   C     110.10  1.900
 NLQ  N     CA   C     111.00  2.800
 NLQ  H     N    C6    118.46  3.000
 NLQ  H     N    CA    114.00  3.000
 NLQ  C6    N    CA    122.47  3.000
 NLQ  C7    C6   O4    121.61  3.000
 NLQ  C7    C6   N     115.71  3.000
 NLQ  O4    C6   N     122.67  3.000
 NLQ  H73   C7   H72   108.42  3.000
 NLQ  H73   C7   H71   108.35  3.000
 NLQ  H72   C7   H71   107.21  3.000
 NLQ  H73   C7   C6    113.79  3.000
 NLQ  H72   C7   C6    109.52  3.000
 NLQ  H71   C7   C6    109.34  3.000
 NLQ  HB3   CB   HB2   106.34  3.000
 NLQ  HB3   CB   CG    109.01  3.000
 NLQ  HB2   CB   CG    107.67  3.000
 NLQ  HB3   CB   CA    108.25  3.000
 NLQ  HB2   CB   CA    108.72  3.000
 NLQ  CG    CB   CA    116.41  3.000
 NLQ  HG3   CG   HG2   107.10  3.000
 NLQ  HG3   CG   CD    107.83  3.000
 NLQ  HG2   CG   CD    110.47  3.000
 NLQ  HG3   CG   CB    107.97  3.000
 NLQ  HG2   CG   CB    110.22  3.000
 NLQ  CD    CG   CB    113.01  3.000
 NLQ  OE1   CD   NE2   123.84  3.000
 NLQ  OE1   CD   CG    121.82  3.000
 NLQ  NE2   CD   CG    114.35  3.000
 NLQ  HE22  NE2  HE21  119.00  3.000
 NLQ  HE22  NE2  CD    118.71  3.000
 NLQ  HE21  NE2  CD    119.10  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
 NLQ  CONST_01  O4    C6   N   CA    0.00   0.0  0
 NLQ  CONST_02  C7    C6   N   CA  180.00   0.0  0
 NLQ  CONST_03  H     N    C6  O4  180.00   0.0  0
 NLQ  CONST_04  HE21  NE2  CD  CG  180.00   0.0  0
 NLQ  CONST_05  HE22  NE2  CD  CG    0.00   0.0  0
 NLQ  Var_01    CD    CG   CB  CA   62.41  30.0  3
 NLQ  Var_02    NE2   CD   CG  CB  -87.81  30.0  3
 NLQ  Var_03    H71   C7   C6  N   120.65  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
 NLQ  chir_01  CA  C  N  CB  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
 NLQ  plan-1  CA    0.020
 NLQ  plan-1  N     0.020
 NLQ  plan-1  C6    0.020
 NLQ  plan-1  O4    0.020
 NLQ  plan-1  C7    0.020
 NLQ  plan-1  H     0.020
 NLQ  plan-2  CG    0.020
 NLQ  plan-2  CD    0.020
 NLQ  plan-2  NE2   0.020
 NLQ  plan-2  OE1   0.020
 NLQ  plan-2  HE21  0.020
 NLQ  plan-2  HE22  0.020
 NLQ  plan-3  OXT   0.020
 NLQ  plan-3  C     0.020
 NLQ  plan-3  O     0.020
 NLQ  plan-3  CA    0.020

