# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 22:26:44 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: [(4E)-2-[(1Z)-4-amino-4-oxobutanimidoyl]-4-(2-methylpropylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)\C=C/1N=C(N(CC(O)=O)C/1=O)C(=N)CCC(N)=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
 QLG  QLG  '[(4E)-2-[(1Z)-4-amino-4-oxobutanimidoyl]-4-(2-methylpropylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid'  L-peptide  39  21  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QLG
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
 QLG  N     N  N     0  -0.530   1.8697  -2.8251  -0.1736
 QLG  CA1   C  C     0   0.150   1.2579  -2.0935   0.6596
 QLG  CA2   C  CR5   0   0.087   0.3337   1.3597   0.4727
 QLG  CA3   C  CH2   0  -0.465   3.6110  -0.1655   0.1303
 QLG  C     C  C     0   0.555   4.0780  -0.6826   1.4739
 QLG  O     O  O     0  -0.422   3.3622  -0.8071   2.4323
 QLG  CB1   C  CH2   0  -0.492   0.5354  -2.7124   1.8219
 QLG  CB2   C  C1    0  -0.231  -0.5343   2.3759   0.5381
 QLG  CG1   C  CH2   0  -0.590  -0.9268  -2.9802   1.4718
 QLG  CG2   C  CH1   0  -0.314  -1.9786   2.2708   0.8848
 QLG  CD1   C  CH3   0  -0.649  -2.8252   2.8122  -0.2695
 QLG  CD2   C  CH3   0  -0.650  -2.2493   3.0511   2.1736
 QLG  CD3   C  C     0   0.531  -1.6910  -3.6179   2.6142
 QLG  NE1   N  NH2   0  -0.805  -2.8273  -4.2315   2.2503
 QLG  OE1   O  O     0  -0.494  -1.3089  -3.5599   3.7740
 QLG  C1    C  CR5   0   0.473   1.1548  -0.6176   0.5349
 QLG  C2    C  CR5   0   0.536   1.7672   1.4960   0.1352
 QLG  N2    N  N     0  -0.446   0.0560   0.0164   0.7198
 QLG  O2    O  O     0  -0.433   2.4372   2.4762  -0.1014
 QLG  N3    N  NR5   0  -0.559   2.2211   0.1878   0.1634
 QLG  OXT   O  OH1   0  -0.580   5.3633  -0.9775   1.4424
 QLG  HD11  H  HCH3  0   0.238  -3.8860   2.7383  -0.0261
 QLG  HD12  H  HCH3  0   0.238  -2.6517   2.2530  -1.1892
 QLG  HD13  H  HCH3  0   0.225  -2.5982   3.8625  -0.4636
 QLG  HG2   H  HCH1  0   0.259  -2.2310   1.2212   1.0497
 QLG  HD21  H  HCH3  0   0.226  -1.9859   4.1042   2.0585
 QLG  HD22  H  HCH3  0   0.238  -3.3081   2.9970   2.4302
 QLG  HD23  H  HCH3  0   0.239  -1.6793   2.6494   3.0115
 QLG  HB2   H  H     0   0.282  -0.1530   3.3712   0.3235
 QLG  HN    H  H     0   0.351   2.2684  -2.2974  -0.9456
 QLG  HB11  H  HCH2  0   0.267   1.0362  -3.6502   2.0657
 QLG  HB12  H  HCH2  0   0.260   0.5996  -2.0606   2.6929
 QLG  HG11  H  HCH2  0   0.270  -0.9886  -3.6133   0.5834
 QLG  HG12  H  HCH2  0   0.294  -1.4274  -2.0419   1.2169
 QLG  HE11  H  HNH2  0   0.406  -3.1361  -4.2520   1.2940
 QLG  HE12  H  HNH2  0   0.399  -3.4453  -4.6171   2.9455
 QLG  HA31  H  HCH2  0   0.331   4.1802   0.7291  -0.1294
 QLG  HA32  H  HCH2  0   0.314   3.8342  -0.8978  -0.6474
 QLG  HXT   H  HOH1  0   0.492   5.6602  -1.3093   2.3036

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
 QLG  N    CA1   double  1.266  0.020  1.266
 QLG  N    HN    single  0.890  0.020  1.040
 QLG  CA1  C1    single  1.485  0.020  1.485
 QLG  CA1  CB1   single  1.502  0.020  1.502
 QLG  CA2  CB2   double  1.338  0.020  1.338
 QLG  CA2  N2    single  1.394  0.020  1.394
 QLG  CA2  C2    single  1.479  0.020  1.479
 QLG  CA3  N3    single  1.434  0.020  1.434
 QLG  CA3  C     single  1.514  0.020  1.514
 QLG  CA3  HA31  single  0.970  0.020  1.090
 QLG  CA3  HA32  single  0.970  0.020  1.090
 QLG  C    OXT   single  1.319  0.020  1.319
 QLG  C    O     double  1.203  0.020  1.203
 QLG  CB1  CG1   single  1.527  0.020  1.527
 QLG  CB1  HB11  single  0.970  0.020  1.090
 QLG  CB1  HB12  single  0.970  0.020  1.090
 QLG  CB2  CG2   single  1.489  0.020  1.489
 QLG  CB2  HB2   single  0.930  0.020  1.080
 QLG  CG1  CD3   single  1.515  0.020  1.515
 QLG  CG1  HG11  single  0.970  0.020  1.090
 QLG  CG1  HG12  single  0.970  0.020  1.090
 QLG  CG2  CD1   single  1.530  0.020  1.530
 QLG  CG2  CD2   single  1.531  0.020  1.531
 QLG  CG2  HG2   single  0.970  0.020  1.090
 QLG  CD1  HD11  single  0.970  0.020  1.090
 QLG  CD1  HD12  single  0.970  0.020  1.090
 QLG  CD1  HD13  single  0.970  0.020  1.090
 QLG  CD2  HD21  single  0.970  0.020  1.090
 QLG  CD2  HD22  single  0.970  0.020  1.090
 QLG  CD2  HD23  single  0.970  0.020  1.090
 QLG  CD3  NE1   single  1.342  0.020  1.342
 QLG  CD3  OE1   double  1.222  0.020  1.222
 QLG  NE1  HE11  single  0.860  0.020  1.020
 QLG  NE1  HE12  single  0.860  0.020  1.020
 QLG  C1   N2    double  1.282  0.020  1.282
 QLG  C1   N3    single  1.387  0.020  1.387
 QLG  C2   N3    single  1.385  0.020  1.385
 QLG  C2   O2    double  1.211  0.020  1.211
 QLG  OXT  HXT   single  0.850  0.020  0.980

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
 QLG  HN    N    CA1   112.90  3.000
 QLG  C1    CA1  CB1   116.18  3.000
 QLG  CB1   CA1  N     120.23  3.000
 QLG  C1    CA1  N     123.54  3.000
 QLG  N2    CA2  C2    108.80  3.000
 QLG  C2    CA2  CB2   124.75  3.000
 QLG  N2    CA2  CB2   126.45  3.000
 QLG  HA32  CA3  HA31  105.89  3.000
 QLG  HA32  CA3  N3    112.33  3.000
 QLG  HA31  CA3  N3    107.99  3.000
 QLG  HA32  CA3  C     109.89  3.000
 QLG  HA31  CA3  C     109.29  3.000
 QLG  N3    CA3  C     111.26  3.000
 QLG  OXT   C    O     125.16  3.000
 QLG  O     C    CA3   124.00  3.000
 QLG  OXT   C    CA3   110.84  3.000
 QLG  HB12  CB1  HB11  107.97  3.000
 QLG  HB12  CB1  CG1   110.15  3.000
 QLG  HB11  CB1  CG1   109.88  3.000
 QLG  HB12  CB1  CA1   110.10  3.000
 QLG  HB11  CB1  CA1   107.84  3.000
 QLG  CG1   CB1  CA1   110.82  3.000
 QLG  HB2   CB2  CG2   116.79  3.000
 QLG  HB2   CB2  CA2   117.26  3.000
 QLG  CG2   CB2  CA2   125.95  3.000
 QLG  HG12  CG1  HG11  106.36  3.000
 QLG  HG12  CG1  CD3   107.82  3.000
 QLG  HG11  CG1  CD3   109.92  3.000
 QLG  HG12  CG1  CB1   109.95  3.000
 QLG  HG11  CG1  CB1   110.00  3.000
 QLG  CD3   CG1  CB1   112.58  3.000
 QLG  HG2   CG2  CD2   108.77  3.000
 QLG  HG2   CG2  CD1   109.03  3.000
 QLG  CD2   CG2  CD1   110.91  3.000
 QLG  HG2   CG2  CB2   109.10  3.000
 QLG  CD2   CG2  CB2   109.37  3.000
 QLG  CD1   CG2  CB2   109.64  3.000
 QLG  HD13  CD1  HD12  108.08  3.000
 QLG  HD13  CD1  HD11  107.88  3.000
 QLG  HD12  CD1  HD11  107.96  3.000
 QLG  HD13  CD1  CG2   111.06  3.000
 QLG  HD12  CD1  CG2   111.51  3.000
 QLG  HD11  CD1  CG2   110.23  3.000
 QLG  HD23  CD2  HD22  107.97  3.000
 QLG  HD23  CD2  HD21  108.09  3.000
 QLG  HD22  CD2  HD21  107.87  3.000
 QLG  HD23  CD2  CG2   111.52  3.000
 QLG  HD22  CD2  CG2   110.14  3.000
 QLG  HD21  CD2  CG2   111.11  3.000
 QLG  OE1   CD3  NE1   122.94  3.000
 QLG  OE1   CD3  CG1   122.52  3.000
 QLG  NE1   CD3  CG1   114.53  3.000
 QLG  HE12  NE1  HE11  117.42  3.000
 QLG  HE12  NE1  CD3   120.51  3.000
 QLG  HE11  NE1  CD3   121.84  3.000
 QLG  N3    C1   N2    114.23  3.000
 QLG  N3    C1   CA1   123.12  3.000
 QLG  N2    C1   CA1   122.62  3.000
 QLG  N3    C2   O2    125.97  3.000
 QLG  O2    C2   CA2   130.96  3.000
 QLG  N3    C2   CA2   103.06  3.000
 QLG  C1    N2   CA2   106.28  3.000
 QLG  C2    N3   C1    107.58  3.000
 QLG  C2    N3   CA3   123.35  3.000
 QLG  C1    N3   CA3   127.45  3.000
 QLG  HXT   OXT  C     110.71  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
 QLG  CONST_01  N3    C1   N2   CA2     0.00   0.0  0
 QLG  CONST_02  C1    N3   C2   CA2     0.00   0.0  0
 QLG  CONST_03  C2    CA2  N2   C1      0.00   0.0  0
 QLG  CONST_04  N2    C1   N3   C2      0.00   0.0  0
 QLG  CONST_05  N3    C2   CA2  N2      0.00   0.0  0
 QLG  CONST_06  CA2   N2   C1   CA1   180.00   0.0  0
 QLG  CONST_07  C2    N3   C1   CA1   180.00   0.0  0
 QLG  CONST_08  CA3   N3   C2   CA2   180.00   0.0  0
 QLG  CONST_09  N2    C1   N3   CA3   180.00   0.0  0
 QLG  CONST_10  O2    C2   N3   C1    180.00   0.0  0
 QLG  CONST_11  CA3   N3   C1   CA1     0.00   0.0  0
 QLG  CONST_12  O2    C2   N3   CA3     0.00   0.0  0
 QLG  CONST_13  HN    N    CA1  C1      0.00   0.0  0
 QLG  CONST_14  HE11  NE1  CD3  CG1     0.00   0.0  0
 QLG  CONST_15  HE12  NE1  CD3  CG1   180.00   0.0  0
 QLG  CONST_16  HXT   OXT  C    CA3   180.00   0.0  0
 QLG  Var_01    N2    C1   CA1  N     135.05  30.0  2
 QLG  Var_02    C1    N3   CA3  C     -55.46  30.0  3
 QLG  Var_03    N2    CA2  CB2  CG2    -0.26  30.0  2
 QLG  Var_04    CD1   CG2  CB2  CA2  -121.06  30.0  3
 QLG  Var_05    N3    CA3  C    O       1.58  30.0  2
 QLG  Var_06    C1    CA1  CB1  CG1    85.33  30.0  2
 QLG  Var_07    CD3   CG1  CB1  CA1   179.45  30.0  3
 QLG  Var_08    NE1   CD3  CG1  CB1  -160.91  30.0  3
 QLG  Var_09    HD11  CD1  CG2  CB2   179.91  30.0  3
 QLG  Var_10    HD21  CD2  CG2  CB2    59.54  30.0  3

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
 QLG  plan-1  CA1   0.020
 QLG  plan-1  CA2   0.020
 QLG  plan-1  CA3   0.020
 QLG  plan-1  CB2   0.020
 QLG  plan-1  C1    0.020
 QLG  plan-1  C2    0.020
 QLG  plan-1  N2    0.020
 QLG  plan-1  O2    0.020
 QLG  plan-1  N3    0.020
 QLG  plan-2  CG1   0.020
 QLG  plan-2  CD3   0.020
 QLG  plan-2  NE1   0.020
 QLG  plan-2  OE1   0.020
 QLG  plan-2  HE11  0.020
 QLG  plan-2  HE12  0.020
 QLG  plan-3  CA3   0.020
 QLG  plan-3  C     0.020
 QLG  plan-3  O     0.020
 QLG  plan-3  OXT   0.020
 QLG  plan-3  HXT   0.020
 QLG  plan-4  N     0.020
 QLG  plan-4  CA1   0.020
 QLG  plan-4  CB1   0.020
 QLG  plan-4  C1    0.020
 QLG  plan-4  HN    0.020

