# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 04:03:08 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC1=N\C(=C/c2ccc(O)cc2)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
 CQR  CQR  '{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  32  20  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQR
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
 CQR  N     N  NH2    0  -0.767  -1.1552   3.4148  -0.3736
 CQR  CA1   C  CH2    0  -0.388  -2.1268   2.3445  -0.4135
 CQR  C1    C  CR5    0   0.539  -1.4641   1.0129  -0.4697
 CQR  N2    N  N      0  -0.499  -0.2067   0.8142  -0.2644
 CQR  N3    N  NR5    0  -0.474  -2.1827  -0.1323  -0.7306
 CQR  C2    C  CR5    0   0.456  -1.3267  -1.2011  -0.6202
 CQR  O2    O  O      0  -0.364  -1.6227  -2.3749  -0.7366
 CQR  CA2   C  CR5    0   0.195  -0.0193  -0.5595  -0.3495
 CQR  CA3   C  CH2    0  -0.498  -3.6155  -0.2500  -0.8042
 CQR  CB2   C  C1     0  -0.414   1.1248  -1.2592  -0.2220
 CQR  CG2   C  CR6    0   0.073   2.4708  -0.7865   0.0187
 CQR  CD1   C  CR16   0  -0.313   2.8215   0.5660   0.1379
 CQR  CD2   C  CR16   0  -0.279   3.4964  -1.7354   0.1350
 CQR  CE1   C  CR16   0  -0.354   4.1305   0.9455   0.3620
 CQR  CE2   C  CR16   0  -0.367   4.8075  -1.3676   0.3602
 CQR  CZ    C  CR6    0   0.350   5.1354  -0.0172   0.4758
 CQR  OH    O  OH1    0  -0.609   6.4209   0.3001   0.6937
 CQR  C     C  C      0   0.392  -4.3034  -0.2583   0.5822
 CQR  O     O  O      0  -0.539  -3.5762  -0.0932   1.5742
 CQR  OXT   O  OC    -1  -0.686  -5.5347  -0.4258   0.5424
 CQR  HN1   H  HNH2   0   0.334  -1.6475   4.2940  -0.2910
 CQR  HN2   H  HNH2   0   0.346  -0.5901   3.3279   0.4611
 CQR  HA11  H  HCH2   0   0.211  -2.8200   2.3183   0.4403
 CQR  HA12  H  HCH2   0   0.284  -2.7557   2.4618  -1.3011
 CQR  HA31  H  HCH2   0   0.277  -4.0169   0.5634  -1.4125
 CQR  HA32  H  HCH2   0   0.300  -3.8515  -1.1723  -1.3362
 CQR  HB2   H  H      0   0.265   1.0201  -2.3359  -0.3163
 CQR  HD1   H  HCR6   0   0.316   2.0579   1.3258   0.0538
 CQR  HD2   H  HCR6   0   0.264   3.2571  -2.7884   0.0460
 CQR  HE1   H  HCR6   0   0.258   4.3739   1.9982   0.4506
 CQR  HE2   H  HCR6   0   0.203   5.5814  -2.1196   0.4462
 CQR  HOH   H  HOH1   0   0.488   6.5305   1.2562   0.7496

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
 CQR  N    CA1   single    1.446  0.020  1.446
 CQR  N    HN1   single    0.890  0.020  1.040
 CQR  N    HN2   single    0.890  0.020  1.040
 CQR  CA1  C1    single    1.489  0.020  1.489
 CQR  CA1  HA11  single    0.970  0.020  1.090
 CQR  CA1  HA12  single    0.970  0.020  1.090
 CQR  C1   N2    double    1.289  0.020  1.289
 CQR  C1   N3    single    1.377  0.020  1.377
 CQR  N2   CA2   single    1.389  0.020  1.389
 CQR  N3   C2    single    1.374  0.020  1.374
 CQR  N3   CA3   single    1.439  0.020  1.439
 CQR  C2   O2    double    1.216  0.020  1.216
 CQR  C2   CA2   single    1.481  0.020  1.481
 CQR  CA2  CB2   double    1.347  0.020  1.347
 CQR  CA3  C     single    1.548  0.020  1.548
 CQR  CA3  HA31  single    0.970  0.020  1.090
 CQR  CA3  HA32  single    0.970  0.020  1.090
 CQR  CB2  CG2   single    1.447  0.020  1.447
 CQR  CB2  HB2   single    0.930  0.020  1.080
 CQR  CG2  CD1   aromatic  1.402  0.020  1.402
 CQR  CG2  CD2   aromatic  1.402  0.020  1.402
 CQR  CD1  CE1   aromatic  1.381  0.020  1.381
 CQR  CD1  HD1   single    0.930  0.020  1.080
 CQR  CD2  CE2   aromatic  1.380  0.020  1.380
 CQR  CD2  HD2   single    0.930  0.020  1.080
 CQR  CE1  CZ    aromatic  1.396  0.020  1.396
 CQR  CE1  HE1   single    0.930  0.020  1.080
 CQR  CE2  CZ    aromatic  1.395  0.020  1.395
 CQR  CE2  HE2   single    0.930  0.020  1.080
 CQR  CZ   OH    single    1.342  0.020  1.342
 CQR  OH   HOH   single    0.850  0.020  0.980
 CQR  C    O     deloc     1.241  0.020  1.241
 CQR  C    OXT   deloc     1.243  0.020  1.243

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
 CQR  HN2   N    HN1   106.22  3.000
 CQR  HN2   N    CA1   109.55  3.000
 CQR  HN1   N    CA1   108.58  3.000
 CQR  HA12  CA1  HA11  105.67  3.000
 CQR  HA12  CA1  C1    108.73  3.000
 CQR  HA11  CA1  C1    106.77  3.000
 CQR  HA12  CA1  N     109.23  3.000
 CQR  HA11  CA1  N     114.81  3.000
 CQR  C1    CA1  N     111.35  3.000
 CQR  N3    C1   N2    114.27  3.000
 CQR  N3    C1   CA1   121.25  3.000
 CQR  N2    C1   CA1   124.47  3.000
 CQR  CA2   N2   C1    105.92  3.000
 CQR  CA3   N3   C2    124.10  3.000
 CQR  CA3   N3   C1    126.67  3.000
 CQR  C2    N3   C1    107.86  3.000
 CQR  CA2   C2   O2    130.57  3.000
 CQR  CA2   C2   N3    103.16  3.000
 CQR  O2    C2   N3    126.27  3.000
 CQR  CB2   CA2  C2    122.81  3.000
 CQR  CB2   CA2  N2    128.50  3.000
 CQR  C2    CA2  N2    108.69  3.000
 CQR  HA32  CA3  HA31  106.17  3.000
 CQR  HA32  CA3  C     109.65  3.000
 CQR  HA31  CA3  C     109.85  3.000
 CQR  HA32  CA3  N3    108.03  3.000
 CQR  HA31  CA3  N3    109.48  3.000
 CQR  C     CA3  N3    113.39  3.000
 CQR  HB2   CB2  CG2   115.35  3.000
 CQR  HB2   CB2  CA2   115.15  3.000
 CQR  CG2   CB2  CA2   129.51  3.000
 CQR  CD2   CG2  CD1   117.56  3.000
 CQR  CD2   CG2  CB2   118.24  3.000
 CQR  CD1   CG2  CB2   124.19  3.000
 CQR  HD1   CD1  CE1   119.29  3.000
 CQR  HD1   CD1  CG2   119.66  3.000
 CQR  CE1   CD1  CG2   121.05  3.000
 CQR  HD2   CD2  CE2   118.82  3.000
 CQR  HD2   CD2  CG2   119.30  3.000
 CQR  CE2   CD2  CG2   121.87  3.000
 CQR  HE1   CE1  CZ    120.09  3.000
 CQR  HE1   CE1  CD1   119.52  3.000
 CQR  CZ    CE1  CD1   120.39  3.000
 CQR  HE2   CE2  CZ    119.88  3.000
 CQR  HE2   CE2  CD2   120.46  3.000
 CQR  CZ    CE2  CD2   119.66  3.000
 CQR  OH    CZ   CE2   117.88  3.000
 CQR  OH    CZ   CE1   122.66  3.000
 CQR  CE2   CZ   CE1   119.46  3.000
 CQR  HOH   OH   CZ    110.66  3.000
 CQR  OXT   C    O     128.60  3.000
 CQR  OXT   C    CA3   114.35  3.000
 CQR  O     C    CA3   117.05  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
 CQR  CONST_01  CZ   CE1  CD1  CG2     0.00   0.0  0
 CQR  CONST_02  CZ   CE2  CD2  CG2     0.00   0.0  0
 CQR  CONST_03  CE2  CD2  CG2  CD1     0.00   0.0  0
 CQR  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 CQR  CONST_05  CE1  CD1  CG2  CD2     0.00   0.0  0
 CQR  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 CQR  CONST_07  C2   CA2  N2   C1      0.00   0.0  0
 CQR  CONST_08  CA2  C2   N3   C1      0.00   0.0  0
 CQR  CONST_09  C2   N3   C1   N2      0.00   0.0  0
 CQR  CONST_10  N3   C2   CA2  N2      0.00   0.0  0
 CQR  CONST_11  CA2  N2   C1   N3      0.00   0.0  0
 CQR  CONST_12  CE1  CD1  CG2  CB2   180.00   0.0  0
 CQR  CONST_13  CE2  CD2  CG2  CB2   180.00   0.0  0
 CQR  CONST_14  OH   CZ   CE1  CD1   180.00   0.0  0
 CQR  CONST_15  OH   CZ   CE2  CD2   180.00   0.0  0
 CQR  CONST_16  CA2  N2   C1   CA1   180.00   0.0  0
 CQR  CONST_17  C2   N3   C1   CA1   180.00   0.0  0
 CQR  CONST_18  O2   C2   N3   C1    180.00   0.0  0
 CQR  CONST_19  CA3  N3   C1   N2    180.00   0.0  0
 CQR  CONST_20  CA3  N3   C2   CA2   180.00   0.0  0
 CQR  CONST_21  HE1  CE1  CD1  CG2   180.00   0.0  0
 CQR  CONST_22  HE2  CE2  CD2  CG2   180.00   0.0  0
 CQR  CONST_23  HD2  CD2  CG2  CD1   180.00   0.0  0
 CQR  CONST_24  HD1  CD1  CG2  CD2   180.00   0.0  0
 CQR  CONST_25  CA3  N3   C1   CA1     0.00   0.0  0
 CQR  CONST_26  CA3  N3   C2   O2      0.00   0.0  0
 CQR  Var_01    CG2  CB2  CA2  N2     -0.92  30.0  2
 CQR  Var_02    CD1  CG2  CB2  CA2    -1.45  30.0  2
 CQR  Var_03    N2   C1   CA1  N      11.81  30.0  3
 CQR  Var_04    C    CA3  N3   C1    -76.62  30.0  3
 CQR  Var_05    O    C    CA3  N3      3.77  30.0  3
 CQR  Var_06    HN1  N    CA1  C1   -177.29  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
 CQR  plan-1  CA1  0.020
 CQR  plan-1  C1   0.020
 CQR  plan-1  N2   0.020
 CQR  plan-1  N3   0.020
 CQR  plan-1  C2   0.020
 CQR  plan-1  O2   0.020
 CQR  plan-1  CA2  0.020
 CQR  plan-1  CA3  0.020
 CQR  plan-1  CB2  0.020
 CQR  plan-2  CB2  0.020
 CQR  plan-2  CG2  0.020
 CQR  plan-2  CD1  0.020
 CQR  plan-2  CD2  0.020
 CQR  plan-2  CE1  0.020
 CQR  plan-2  CE2  0.020
 CQR  plan-2  CZ   0.020
 CQR  plan-2  OH   0.020
 CQR  plan-2  HD1  0.020
 CQR  plan-2  HD2  0.020
 CQR  plan-2  HE1  0.020
 CQR  plan-2  HE2  0.020
 CQR  plan-3  CA3  0.020
 CQR  plan-3  C    0.020
 CQR  plan-3  O    0.020
 CQR  plan-3  OXT  0.020

