# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:36:31 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: N-ethyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)CC[C@H](N)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
 85G  85G  'N-ethyl-L-glutamine      '  L-peptide  25  12  .  2019-03-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_85G
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
 85G  N    N  NH2    0  -0.821  28.5856  66.6798  35.4186
 85G  CA   C  CH1    0  -0.220  30.0292  66.7223  35.6082
 85G  C    C  C      0   0.412  30.5494  65.3948  36.2252
 85G  O    O  O      0  -0.604  31.7279  65.3977  36.6288
 85G  CB   C  CH2    0  -0.393  30.4270  67.9236  36.4643
 85G  CG   C  CH2    0  -0.561  29.9660  69.2472  35.8571
 85G  CD   C  C      0   0.537  30.3965  70.4233  36.7041
 85G  OE1  O  O      0  -0.506  31.5788  70.6921  36.8838
 85G  CK   C  CH3    0  -0.658  29.8314  71.8091  39.5977
 85G  CY   C  CH2    0  -0.294  29.6112  72.2470  38.1567
 85G  NM   N  NH1    0  -0.622  29.3981  71.1395  37.2496
 85G  H3   H  HNH2   0   0.331  28.3260  67.1363  34.5552
 85G  H2   H  HNH2   0   0.335  28.3215  65.7064  35.3315
 85G  H4   H  HCH1   0   0.198  30.5587  66.8276  34.6452
 85G  H6   H  HCH2   0   0.208  29.9896  67.8130  37.4625
 85G  H7   H  HCH2   0   0.217  31.5095  67.9375  36.5880
 85G  H8   H  HCH2   0   0.246  30.4100  69.3679  34.8639
 85G  H9   H  HCH2   0   0.239  28.8828  69.2357  35.7231
 85G  H10  H  HCH3   0   0.228  29.9704  72.6782  40.2415
 85G  H11  H  HCH3   0   0.224  28.9751  71.2476  39.9726
 85G  H12  H  HCH3   0   0.228  30.7167  71.1799  39.6861
 85G  H13  H  HCH2   0   0.237  30.4622  72.8303  37.8052
 85G  H14  H  HCH2   0   0.243  28.7367  72.8943  38.0912
 85G  H15  H  HNH1   0   0.396  28.4513  70.8294  37.1066
 85G  O1   O  OC    -1  -0.598  29.7576  64.4309  36.2397

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
 85G  O   C    deloc   1.231  0.020  1.231
 85G  CA  C    single  1.525  0.021  1.525
 85G  CA  N    single  1.458  0.019  1.458
 85G  CA  CB   single  1.521  0.033  1.521
 85G  CG  CB   single  1.527  0.020  1.527
 85G  CG  CD   single  1.512  0.020  1.512
 85G  CD  NM   single  1.344  0.020  1.344
 85G  CD  OE1  double  1.226  0.020  1.226
 85G  NM  CY   single  1.447  0.020  1.447
 85G  CY  CK   single  1.522  0.020  1.522
 85G  N   H3   single  0.890  0.020  1.040
 85G  N   H2   single  0.890  0.020  1.040
 85G  CA  H4   single  0.970  0.020  1.090
 85G  CB  H6   single  0.970  0.020  1.090
 85G  CB  H7   single  0.970  0.020  1.090
 85G  CG  H8   single  0.970  0.020  1.090
 85G  CG  H9   single  0.970  0.020  1.090
 85G  CK  H10  single  0.970  0.020  1.090
 85G  CK  H11  single  0.970  0.020  1.090
 85G  CK  H12  single  0.970  0.020  1.090
 85G  CY  H13  single  0.970  0.020  1.090
 85G  CY  H14  single  0.970  0.020  1.090
 85G  NM  H15  single  0.860  0.020  1.020
 85G  C   O1   deloc   1.248  0.020  1.248

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
 85G  H2   N   H3   107.09  3.000
 85G  H2   N   CA   107.32  3.000
 85G  H3   N   CA   110.65  3.000
 85G  H4   CA  CB   106.79  3.000
 85G  H4   CA  C    105.51  3.000
 85G  CB   CA  C    110.50  1.500
 85G  H4   CA  N    111.38  3.000
 85G  CB   CA  N    110.40  1.500
 85G  C    CA  N    111.00  2.800
 85G  O1   C   O    126.76  3.000
 85G  O1   C   CA   116.89  3.000
 85G  O    C   CA   120.80  1.700
 85G  H7   CB  H6   107.13  3.000
 85G  H7   CB  CG   109.51  3.000
 85G  H6   CB  CG   109.22  3.000
 85G  H7   CB  CA   109.41  3.000
 85G  H6   CB  CA   109.10  3.000
 85G  CG   CB  CA   112.33  3.000
 85G  H9   CG  H8   106.99  3.000
 85G  H9   CG  CD   111.07  3.000
 85G  H8   CG  CD   107.88  3.000
 85G  H9   CG  CB   109.83  3.000
 85G  H8   CG  CB   109.50  3.000
 85G  CD   CG  CB   111.43  3.000
 85G  NM   CD  OE1  122.68  3.000
 85G  OE1  CD  CG   121.83  3.000
 85G  NM   CD  CG   115.49  3.000
 85G  H12  CK  H11  108.22  3.000
 85G  H12  CK  H10  107.98  3.000
 85G  H11  CK  H10  107.92  3.000
 85G  H12  CK  CY   111.13  3.000
 85G  H11  CK  CY   111.10  3.000
 85G  H10  CK  CY   110.37  3.000
 85G  H14  CY  H13  106.82  3.000
 85G  H14  CY  NM   107.38  3.000
 85G  H13  CY  NM   108.80  3.000
 85G  H14  CY  CK   110.11  3.000
 85G  H13  CY  CK   110.26  3.000
 85G  NM   CY  CK   113.23  3.000
 85G  H15  NM  CY   117.60  3.000
 85G  H15  NM  CD   118.48  3.000
 85G  CY   NM  CD   123.55  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
 85G  CONST_01  CY   NM  CD  CG    180.00   0.0  0
 85G  CONST_02  CY   NM  CD  OE1     0.00   0.0  0
 85G  CONST_03  H15  NM  CD  CG      0.00   0.0  0
 85G  Var_01    CD   CG  CB  CA   -178.74  30.0  1
 85G  Var_02    NM   CD  CG  CB   -115.92  30.0  3
 85G  Var_03    CK   CY  NM  CD    -82.90  30.0  3
 85G  Var_04    H10  CK  CY  NM   -179.08  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
 85G  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
 85G  plan-1  CG   0.020
 85G  plan-1  CD   0.020
 85G  plan-1  OE1  0.020
 85G  plan-1  CY   0.020
 85G  plan-1  NM   0.020
 85G  plan-1  H15  0.020
 85G  plan-2  CA   0.020
 85G  plan-2  C    0.020
 85G  plan-2  O    0.020
 85G  plan-2  O1   0.020

