# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 01:01:29 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: {(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CCC(=N)C1=NC(=C/c2ccccc2)/C(=O)N1CC(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
 QFG  QFG  '{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  40  24  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_QFG
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
 QFG  C     C  C     0   0.556  -0.8496  -3.5684  -0.5630
 QFG  N     N  N     0  -0.569  -2.8605  -1.6683   0.1773
 QFG  O     O  O     0  -0.437  -0.6502  -3.1255  -1.6630
 QFG  C1    C  CR5   0   0.543  -0.8490  -0.4569   0.2318
 QFG  C2    C  CR5   0   0.540   1.2827  -1.1122   0.4102
 QFG  N2    N  N     0  -0.466  -0.2025   0.6333   0.0253
 QFG  O2    O  O     0  -0.439   2.2526  -1.8263   0.5660
 QFG  N3    N  NR5   0  -0.568  -0.0265  -1.5396   0.4881
 QFG  CZ    C  CR16  0  -0.250   6.2840   1.7795  -0.1458
 QFG  CA2   C  CR5   0   0.131   1.1538   0.3325   0.1129
 QFG  CA3   C  CH2   0  -0.435  -0.3817  -2.9109   0.7138
 QFG  CB1   C  CH2   0  -0.489  -3.0144   0.8158   0.1571
 QFG  CB2   C  C1    0  -0.369   2.0624   1.3147  -0.0941
 QFG  CD1   C  CR16  0  -0.332   4.3863   0.3431   0.2424
 QFG  CD2   C  CR16  0  -0.298   4.0607   2.6278  -0.4444
 QFG  CD3   C  C     0   0.541  -5.1835   2.0911   0.0076
 QFG  CE1   C  CR16  0  -0.232   5.7556   0.5451   0.2139
 QFG  NE1   N  NH2   0  -0.806  -6.4873   2.0913   0.3218
 QFG  OE1   O  O     0  -0.490  -4.5767   3.1018  -0.3141
 QFG  CE2   C  CR16  0  -0.245   5.4296   2.8235  -0.4766
 QFG  CG1   C  CH2   0  -0.630  -4.5248   0.7253   0.0625
 QFG  CG2   C  CR6   0   0.126   3.5089   1.3857  -0.0892
 QFG  OXT   O  OH1   0  -0.590  -1.4475  -4.7219  -0.3138
 QFG  HN    H  H     0   0.372  -3.8750  -1.6205   0.1391
 QFG  HZ    H  HCR6  0   0.268   7.3559   1.9264  -0.1666
 QFG  HA3   H  HCH2  0   0.310  -1.1301  -3.0041   1.4969
 QFG  HA3A  H  HCH2  0   0.313   0.5141  -3.4337   1.0589
 QFG  HB1   H  HCH2  0   0.276  -2.7191   1.3662   1.0541
 QFG  HB1A  H  HCH2  0   0.277  -2.6121   1.3881  -0.6800
 QFG  HB2   H  H     0   0.281   1.5885   2.2654  -0.3212
 QFG  HD1   H  HCR6  0   0.292   4.0006  -0.6232   0.5251
 QFG  HD2   H  HCR6  0   0.267   3.4006   3.4478  -0.7000
 QFG  HE1   H  HCR6  0   0.264   6.4179  -0.2700   0.4748
 QFG  HNE1  H  HNH2  0   0.400  -7.0303   2.9358   0.2468
 QFG  HNEA  H  HNH2  0   0.407  -6.9761   1.2465   0.5630
 QFG  HE2   H  HCR6  0   0.265   5.8294   3.7884  -0.7579
 QFG  HG1   H  HCH2  0   0.289  -4.8222   0.1903  -0.8460
 QFG  HG1A  H  HCH2  0   0.272  -4.9399   0.1596   0.9007
 QFG  HXT   H  HOH1  0   0.485  -1.6928  -5.1574  -1.1438
 QFG  CA1   C  C     0   0.170  -2.3252  -0.5209   0.1898

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
 QFG  C    O     double    1.202  0.020  1.202
 QFG  C    CA3   single    1.510  0.020  1.510
 QFG  C    OXT   single    1.323  0.020  1.323
 QFG  N    CA1   double    1.266  0.020  1.266
 QFG  C1   N2    double    1.284  0.020  1.284
 QFG  C1   N3    single    1.384  0.020  1.384
 QFG  C1   CA1   single    1.478  0.020  1.478
 QFG  C2   O2    double    1.214  0.020  1.214
 QFG  C2   N3    single    1.379  0.020  1.379
 QFG  C2   CA2   single    1.481  0.020  1.481
 QFG  N2   CA2   single    1.392  0.020  1.392
 QFG  N3   CA3   single    1.434  0.020  1.434
 QFG  CZ   CE1   aromatic  1.390  0.020  1.390
 QFG  CZ   CE2   aromatic  1.389  0.020  1.389
 QFG  CA1  CB1   single    1.504  0.020  1.504
 QFG  CA2  CB2   double    1.354  0.020  1.354
 QFG  CB1  CG1   single    1.516  0.020  1.516
 QFG  CB2  CG2   single    1.448  0.020  1.448
 QFG  CD1  CE1   aromatic  1.384  0.020  1.384
 QFG  CD1  CG2   aromatic  1.402  0.020  1.402
 QFG  CD2  CE2   aromatic  1.383  0.020  1.383
 QFG  CD2  CG2   aromatic  1.405  0.020  1.405
 QFG  CD3  NE1   single    1.341  0.020  1.341
 QFG  CD3  OE1   double    1.222  0.020  1.222
 QFG  CD3  CG1   single    1.517  0.020  1.517
 QFG  N    HN    single    0.890  0.020  1.040
 QFG  CZ   HZ    single    0.930  0.020  1.080
 QFG  CA3  HA3   single    0.970  0.020  1.090
 QFG  CA3  HA3A  single    0.970  0.020  1.090
 QFG  CB1  HB1   single    0.970  0.020  1.090
 QFG  CB1  HB1A  single    0.970  0.020  1.090
 QFG  CB2  HB2   single    0.930  0.020  1.080
 QFG  CD1  HD1   single    0.930  0.020  1.080
 QFG  CD2  HD2   single    0.930  0.020  1.080
 QFG  CE1  HE1   single    0.930  0.020  1.080
 QFG  NE1  HNE1  single    0.860  0.020  1.020
 QFG  NE1  HNEA  single    0.860  0.020  1.020
 QFG  CE2  HE2   single    0.930  0.020  1.080
 QFG  CG1  HG1   single    0.970  0.020  1.090
 QFG  CG1  HG1A  single    0.970  0.020  1.090
 QFG  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
 QFG  OXT   C    CA3   111.11  3.000
 QFG  OXT   C    O     124.64  3.000
 QFG  CA3   C    O     124.17  3.000
 QFG  HN    N    CA1   112.32  3.000
 QFG  CA1   C1   N3    124.40  3.000
 QFG  CA1   C1   N2    122.34  3.000
 QFG  N3    C1   N2    113.26  3.000
 QFG  CA2   C2   N3    103.36  3.000
 QFG  CA2   C2   O2    131.99  3.000
 QFG  N3    C2   O2    124.65  3.000
 QFG  CA2   N2   C1    107.28  3.000
 QFG  CA3   N3   C2    122.69  3.000
 QFG  CA3   N3   C1    129.05  3.000
 QFG  C2    N3   C1    108.14  3.000
 QFG  HZ    CZ   CE2   120.18  3.000
 QFG  HZ    CZ   CE1   120.14  3.000
 QFG  CE2   CZ   CE1   119.68  3.000
 QFG  CB2   CA2  N2    119.18  3.000
 QFG  CB2   CA2  C2    132.85  3.000
 QFG  N2    CA2  C2    107.96  3.000
 QFG  HA3A  CA3  HA3   107.20  3.000
 QFG  HA3A  CA3  N3    107.70  3.000
 QFG  HA3   CA3  N3    111.45  3.000
 QFG  HA3A  CA3  C     108.22  3.000
 QFG  HA3   CA3  C     111.00  3.000
 QFG  N3    CA3  C     111.09  3.000
 QFG  HB1A  CB1  HB1   105.42  3.000
 QFG  HB1A  CB1  CG1   110.54  3.000
 QFG  HB1   CB1  CG1   110.51  3.000
 QFG  HB1A  CB1  CA1   108.30  3.000
 QFG  HB1   CB1  CA1   107.81  3.000
 QFG  CG1   CB1  CA1   113.88  3.000
 QFG  HB2   CB2  CG2   113.17  3.000
 QFG  HB2   CB2  CA2   111.96  3.000
 QFG  CG2   CB2  CA2   134.86  3.000
 QFG  HD1   CD1  CG2   120.30  3.000
 QFG  HD1   CD1  CE1   119.34  3.000
 QFG  CG2   CD1  CE1   120.36  3.000
 QFG  HD2   CD2  CG2   119.31  3.000
 QFG  HD2   CD2  CE2   119.37  3.000
 QFG  CG2   CD2  CE2   121.31  3.000
 QFG  CG1   CD3  OE1   122.58  3.000
 QFG  CG1   CD3  NE1   114.43  3.000
 QFG  OE1   CD3  NE1   122.98  3.000
 QFG  HE1   CE1  CD1   119.37  3.000
 QFG  HE1   CE1  CZ    119.91  3.000
 QFG  CD1   CE1  CZ    120.72  3.000
 QFG  HNEA  NE1  HNE1  117.41  3.000
 QFG  HNEA  NE1  CD3   121.93  3.000
 QFG  HNE1  NE1  CD3   120.46  3.000
 QFG  HE2   CE2  CD2   119.87  3.000
 QFG  HE2   CE2  CZ    120.33  3.000
 QFG  CD2   CE2  CZ    119.80  3.000
 QFG  HG1A  CG1  HG1   106.27  3.000
 QFG  HG1A  CG1  CD3   109.19  3.000
 QFG  HG1   CG1  CD3   106.96  3.000
 QFG  HG1A  CG1  CB1   111.19  3.000
 QFG  HG1   CG1  CB1   110.57  3.000
 QFG  CD3   CG1  CB1   112.40  3.000
 QFG  CD2   CG2  CD1   118.12  3.000
 QFG  CD2   CG2  CB2   115.78  3.000
 QFG  CD1   CG2  CB2   126.10  3.000
 QFG  HXT   OXT  C     110.18  3.000
 QFG  CB1   CA1  C1    114.81  3.000
 QFG  CB1   CA1  N     127.69  3.000
 QFG  C1    CA1  N     117.50  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
 QFG  CONST_01  CG2   CD1  CE1  CZ      0.00   0.0  0
 QFG  CONST_02  CG2   CD2  CE2  CZ      0.00   0.0  0
 QFG  CONST_03  CE2   CZ   CE1  CD1     0.00   0.0  0
 QFG  CONST_04  CE2   CD2  CG2  CD1     0.00   0.0  0
 QFG  CONST_05  CE1   CZ   CE2  CD2     0.00   0.0  0
 QFG  CONST_06  CE1   CD1  CG2  CD2     0.00   0.0  0
 QFG  CONST_07  C2    CA2  N2   C1      0.00   0.0  0
 QFG  CONST_08  CA2   C2   N3   C1      0.00   0.0  0
 QFG  CONST_09  N2    C1   N3   C2      0.00   0.0  0
 QFG  CONST_10  N3    C2   CA2  N2      0.00   0.0  0
 QFG  CONST_11  CA2   N2   C1   N3      0.00   0.0  0
 QFG  CONST_12  CE1   CD1  CG2  CB2   180.00   0.0  0
 QFG  CONST_13  CE2   CD2  CG2  CB2   180.00   0.0  0
 QFG  CONST_14  O2    C2   N3   C1    180.00   0.0  0
 QFG  CONST_15  CA1   C1   N3   C2    180.00   0.0  0
 QFG  CONST_16  CA3   N3   C1   N2    180.00   0.0  0
 QFG  CONST_17  CA2   N2   C1   CA1   180.00   0.0  0
 QFG  CONST_18  CA3   N3   C2   CA2   180.00   0.0  0
 QFG  CONST_19  HD1   CD1  CE1  CZ    180.00   0.0  0
 QFG  CONST_20  HD2   CD2  CE2  CZ    180.00   0.0  0
 QFG  CONST_21  HZ    CZ   CE1  CD1   180.00   0.0  0
 QFG  CONST_22  HE2   CE2  CZ   CE1   180.00   0.0  0
 QFG  CONST_23  HE1   CE1  CZ   CE2   180.00   0.0  0
 QFG  CONST_24  CA3   N3   C2   O2      0.00   0.0  0
 QFG  CONST_25  CA3   N3   C1   CA1     0.00   0.0  0
 QFG  CONST_26  HNE1  NE1  CD3  OE1     0.00   0.0  0
 QFG  CONST_27  HNEA  NE1  CD3  OE1   180.00   0.0  0
 QFG  CONST_28  HXT   OXT  C    O       0.00   0.0  0
 QFG  Var_01    CG2   CB2  CA2  C2     -1.46  30.0  2
 QFG  Var_02    CD1   CG2  CB2  CA2    -4.22  30.0  2
 QFG  Var_03    C1    N3   CA3  C      71.75  30.0  2
 QFG  Var_04    N2    C1   CA1  N     168.18  30.0  2
 QFG  Var_05    N3    CA3  C    O      16.76  30.0  3
 QFG  Var_06    CG1   CB1  CA1  C1    177.86  30.0  3
 QFG  Var_07    CD3   CG1  CB1  CA1  -179.01  30.0  3
 QFG  Var_08    NE1   CD3  CG1  CB1  -161.08  30.0  1

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
 QFG  plan-1  C1    0.020
 QFG  plan-1  C2    0.020
 QFG  plan-1  N2    0.020
 QFG  plan-1  O2    0.020
 QFG  plan-1  N3    0.020
 QFG  plan-1  CA2   0.020
 QFG  plan-1  CA3   0.020
 QFG  plan-1  CB2   0.020
 QFG  plan-1  CA1   0.020
 QFG  plan-2  N     0.020
 QFG  plan-2  C1    0.020
 QFG  plan-2  CB1   0.020
 QFG  plan-2  HN    0.020
 QFG  plan-2  CA1   0.020
 QFG  plan-3  CZ    0.020
 QFG  plan-3  CB2   0.020
 QFG  plan-3  CD1   0.020
 QFG  plan-3  CD2   0.020
 QFG  plan-3  CE1   0.020
 QFG  plan-3  CE2   0.020
 QFG  plan-3  CG2   0.020
 QFG  plan-3  HZ    0.020
 QFG  plan-3  HD1   0.020
 QFG  plan-3  HD2   0.020
 QFG  plan-3  HE1   0.020
 QFG  plan-3  HE2   0.020
 QFG  plan-4  CD3   0.020
 QFG  plan-4  NE1   0.020
 QFG  plan-4  OE1   0.020
 QFG  plan-4  CG1   0.020
 QFG  plan-4  HNE1  0.020
 QFG  plan-4  HNEA  0.020
 QFG  plan-5  C     0.020
 QFG  plan-5  O     0.020
 QFG  plan-5  CA3   0.020
 QFG  plan-5  OXT   0.020
 QFG  plan-5  HXT   0.020

