# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 18:50:30 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: N-propyl-L-glutamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=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
 85J  85J  'N-propyl-L-glutamine     '  L-peptide  28  13  .  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_85J
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
 85J  N    N  NH2    0  -0.815  23.1799  71.9365  42.9046
 85J  CA   C  CH1    0  -0.229  24.4875  71.4001  43.2513
 85J  C    C  C      0   0.418  24.4433  69.8519  43.3524
 85J  O    O  O      0  -0.604  25.3981  69.3054  43.9383
 85J  CB   C  CH2    0  -0.415  24.9981  72.0371  44.5427
 85J  CG   C  CH2    0  -0.568  25.0362  73.5702  44.5070
 85J  CD   C  C      0   0.512  25.8445  74.0926  43.3389
 85J  OE1  O  O      0  -0.499  25.3246  74.6083  42.3559
 85J  NE2  N  NH1    0  -0.616  27.1749  73.9245  43.4552
 85J  CZ   C  CH2    0  -0.275  28.1183  74.1830  42.3902
 85J  CT   C  CH2    0  -0.431  28.3279  72.9849  41.4699
 85J  CI   C  CH3    0  -0.665  29.3416  73.2816  40.3743
 85J  O1   O  OC    -1  -0.601  23.4815  69.2793  42.8017
 85J  H17  H  HNH2   0   0.328  23.2856  72.8098  42.4054
 85J  H2   H  HNH2   0   0.333  22.7358  71.2838  42.2723
 85J  H4   H  HCH1   0   0.200  25.2366  71.6040  42.4634
 85J  H5   H  HCH2   0   0.220  24.3521  71.7386  45.3732
 85J  H6   H  HCH2   0   0.217  25.9918  71.6485  44.7666
 85J  H7   H  HCH2   0   0.258  25.4586  73.9384  45.4459
 85J  H8   H  HCH2   0   0.247  24.0255  73.9702  44.4292
 85J  H9   H  HNH1   0   0.397  27.5222  73.4511  44.2739
 85J  H10  H  HCH2   0   0.239  29.0679  74.4707  42.8457
 85J  H11  H  HCH2   0   0.234  27.7720  75.0427  41.8159
 85J  H12  H  HCH2   0   0.224  27.3699  72.7022  41.0261
 85J  H13  H  HCH2   0   0.220  28.6622  72.1297  42.0634
 85J  H14  H  HCH3   0   0.232  29.4822  72.4202  39.7216
 85J  H15  H  HCH3   0   0.220  29.0185  74.1179  39.7522
 85J  H16  H  HCH3   0   0.220  30.3155  73.5394  40.7941

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
 85J  CI   CT   single  1.522  0.020  1.522
 85J  CT   CZ   single  1.525  0.020  1.525
 85J  OE1  CD   double  1.226  0.020  1.226
 85J  O    C    deloc   1.231  0.020  1.231
 85J  CZ   NE2  single  1.446  0.020  1.446
 85J  C    CA   single  1.525  0.021  1.525
 85J  CA   N    single  1.458  0.019  1.458
 85J  CA   CB   single  1.521  0.033  1.521
 85J  CD   NE2  single  1.346  0.020  1.346
 85J  CD   CG   single  1.513  0.020  1.513
 85J  CG   CB   single  1.534  0.020  1.534
 85J  C    O1   deloc   1.247  0.020  1.247
 85J  N    H17  single  0.890  0.020  1.040
 85J  N    H2   single  0.890  0.020  1.040
 85J  CA   H4   single  0.970  0.020  1.090
 85J  CB   H5   single  0.970  0.020  1.090
 85J  CB   H6   single  0.970  0.020  1.090
 85J  CG   H7   single  0.970  0.020  1.090
 85J  CG   H8   single  0.970  0.020  1.090
 85J  NE2  H9   single  0.860  0.020  1.020
 85J  CZ   H10  single  0.970  0.020  1.090
 85J  CZ   H11  single  0.970  0.020  1.090
 85J  CT   H12  single  0.970  0.020  1.090
 85J  CT   H13  single  0.970  0.020  1.090
 85J  CI   H14  single  0.970  0.020  1.090
 85J  CI   H15  single  0.970  0.020  1.090
 85J  CI   H16  single  0.970  0.020  1.090

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
 85J  H2   N    H17  107.12  3.000
 85J  H2   N    CA   107.80  3.000
 85J  H17  N    CA   110.00  3.000
 85J  H4   CA   CB   107.40  3.000
 85J  H4   CA   C    104.45  3.000
 85J  CB   CA   C    110.50  1.500
 85J  H4   CA   N    111.77  3.000
 85J  CB   CA   N    110.40  1.500
 85J  C    CA   N    111.00  2.800
 85J  O1   C    O    126.64  3.000
 85J  O1   C    CA   116.81  3.000
 85J  O    C    CA   120.80  1.700
 85J  H6   CB   H5   106.56  3.000
 85J  H6   CB   CG   109.77  3.000
 85J  H5   CB   CG   107.76  3.000
 85J  H6   CB   CA   109.25  3.000
 85J  H5   CB   CA   109.32  3.000
 85J  CG   CB   CA   113.91  3.000
 85J  H8   CG   H7   107.22  3.000
 85J  H8   CG   CD   108.27  3.000
 85J  H7   CG   CD   109.89  3.000
 85J  H8   CG   CB   110.21  3.000
 85J  H7   CG   CB   109.04  3.000
 85J  CD   CG   CB   112.10  3.000
 85J  NE2  CD   OE1  122.75  3.000
 85J  NE2  CD   CG   114.72  3.000
 85J  OE1  CD   CG   122.52  3.000
 85J  H9   NE2  CZ   117.23  3.000
 85J  H9   NE2  CD   118.01  3.000
 85J  CZ   NE2  CD   123.98  3.000
 85J  H11  CZ   H10  106.75  3.000
 85J  H11  CZ   CT   110.19  3.000
 85J  H10  CZ   CT   109.83  3.000
 85J  H11  CZ   NE2  108.76  3.000
 85J  H10  CZ   NE2  107.90  3.000
 85J  CT   CZ   NE2  113.18  3.000
 85J  H13  CT   H12  106.62  3.000
 85J  H13  CT   CI   109.85  3.000
 85J  H12  CT   CI   110.00  3.000
 85J  H13  CT   CZ   109.21  3.000
 85J  H12  CT   CZ   109.13  3.000
 85J  CI   CT   CZ   111.89  3.000
 85J  H16  CI   H15  107.61  3.000
 85J  H16  CI   H14  107.57  3.000
 85J  H15  CI   H14  107.61  3.000
 85J  H16  CI   CT   111.32  3.000
 85J  H15  CI   CT   111.27  3.000
 85J  H14  CI   CT   111.28  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
 85J  CONST_01  CZ   NE2  CD   CG    180.00   0.0  0
 85J  CONST_02  CZ   NE2  CD   OE1     0.00   0.0  0
 85J  CONST_03  H9   NE2  CD   CG      0.00   0.0  0
 85J  Var_01    CD   CG   CB   CA    -55.28  30.0  1
 85J  Var_02    OE1  CD   CG   CB    106.84  30.0  2
 85J  Var_03    CT   CZ   NE2  CD    -87.13  30.0  1
 85J  Var_04    CI   CT   CZ   NE2  -179.09  30.0  1
 85J  Var_05    H14  CI   CT   CZ   -179.88  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
 85J  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
 85J  plan-1  CG   0.020
 85J  plan-1  CD   0.020
 85J  plan-1  OE1  0.020
 85J  plan-1  NE2  0.020
 85J  plan-1  CZ   0.020
 85J  plan-1  H9   0.020
 85J  plan-2  CA   0.020
 85J  plan-2  C    0.020
 85J  plan-2  O    0.020
 85J  plan-2  O1   0.020

