# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:41:32 2022
#   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
 CR2  CR2  "{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"  L-peptide  32  20  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CR2
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
 CR2  N1    N  NH2    0  -0.790  -1.2370   3.4390  -0.4140
 CR2  CA1   C  CH2    0  -0.385  -2.1935   2.3552  -0.4359
 CR2  C1    C  CR5    0   0.529  -1.5127   1.0320  -0.4794
 CR2  N2    N  N      0  -0.492  -0.2469   0.8549  -0.3123
 CR2  N3    N  NR5    0  -0.535  -2.2240  -0.1292  -0.6849
 CR2  C2    C  CR5    0   0.527  -1.3499  -1.1838  -0.5755
 CR2  O2    O  O      0  -0.459  -1.6344  -2.3638  -0.6503
 CR2  CA2   C  CR5    0   0.086  -0.0431  -0.5181  -0.3681
 CR2  CA3   C  CH2    0  -0.478  -3.6561  -0.2681  -0.7075
 CR2  C3    C  C      0   0.418  -4.2950  -0.2763   0.7011
 CR2  O3    O  O      0  -0.590  -3.5377  -0.0944   1.6675
 CR2  CB2   C  C1     0  -0.390   1.1155  -1.1976  -0.2630
 CR2  CG2   C  CR6    0   0.133   2.4613  -0.6982  -0.0836
 CR2  CD1   C  CR16   0  -0.286   3.5049  -1.6265   0.0156
 CR2  CD2   C  CR16   0  -0.303   2.7943   0.6640  -0.0088
 CR2  CE1   C  CR16   0  -0.377   4.8185  -1.2304   0.1829
 CR2  CE2   C  CR16   0  -0.314   4.1019   1.0707   0.1574
 CR2  CZ    C  CR6    0   0.356   5.1272   0.1268   0.2553
 CR2  OH    O  OH1    0  -0.620   6.3802   0.5790   0.4157
 CR2  OXT   O  OC    -1  -0.610  -5.5247  -0.4623   0.7073
 CR2  HN11  H  HNH2   0   0.358  -1.7414   4.3129  -0.3485
 CR2  HN12  H  HNH2   0   0.348  -0.6718   3.3753   0.4226
 CR2  HA11  H  HCH2   0   0.245  -2.8827   2.3309   0.4213
 CR2  HA12  H  HCH2   0   0.260  -2.8273   2.4528  -1.3225
 CR2  HA31  H  HCH2   0   0.270  -4.0901   0.5361  -1.3053
 CR2  HA32  H  HCH2   0   0.272  -3.8993  -1.1963  -1.2260
 CR2  HB2   H  H      0   0.262   1.0250  -2.2780  -0.3247
 CR2  HD1   H  HCR6   0   0.263   3.2827  -2.6854  -0.0401
 CR2  HD2   H  HCR6   0   0.277   2.0145   1.4084  -0.0823
 CR2  HE1   H  HCR6   0   0.277   5.6024  -1.9753   0.2551
 CR2  HE2   H  HCR6   0   0.268   4.3400   2.1257   0.2123
 CR2  HOH   H  HOH1   0   0.478   7.0018  -0.1559   0.4721

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
 CR2  O3   C3    deloc     1.241  0.020  1.241
 CR2  CA3  C3    single    1.547  0.020  1.547
 CR2  CA3  N3    single    1.439  0.020  1.439
 CR2  C3   OXT   deloc     1.244  0.020  1.244
 CR2  N1   CA1   single    1.446  0.020  1.446
 CR2  O2   C2    double    1.216  0.020  1.216
 CR2  N3   C2    single    1.374  0.020  1.374
 CR2  N3   C1    single    1.377  0.020  1.377
 CR2  C2   CA2   single    1.481  0.020  1.481
 CR2  CA1  C1    single    1.489  0.020  1.489
 CR2  C1   N2    double    1.289  0.020  1.289
 CR2  CA2  N2    single    1.389  0.020  1.389
 CR2  CA2  CB2   double    1.347  0.020  1.347
 CR2  CB2  CG2   single    1.447  0.020  1.447
 CR2  CG2  CD2   aromatic  1.404  0.020  1.404
 CR2  CG2  CD1   aromatic  1.400  0.020  1.400
 CR2  CD2  CE2   aromatic  1.379  0.020  1.379
 CR2  CD1  CE1   aromatic  1.382  0.020  1.382
 CR2  CE2  CZ    aromatic  1.397  0.020  1.397
 CR2  CE1  CZ    aromatic  1.394  0.020  1.394
 CR2  CZ   OH    single    1.342  0.020  1.342
 CR2  N1   HN11  single    0.890  0.020  1.040
 CR2  N1   HN12  single    0.890  0.020  1.040
 CR2  CA1  HA11  single    0.970  0.020  1.090
 CR2  CA1  HA12  single    0.970  0.020  1.090
 CR2  CA3  HA31  single    0.970  0.020  1.090
 CR2  CA3  HA32  single    0.970  0.020  1.090
 CR2  CB2  HB2   single    0.930  0.020  1.080
 CR2  CD1  HD1   single    0.930  0.020  1.080
 CR2  CD2  HD2   single    0.930  0.020  1.080
 CR2  CE1  HE1   single    0.930  0.020  1.080
 CR2  CE2  HE2   single    0.930  0.020  1.080
 CR2  OH   HOH   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
 CR2  HN12  N1   HN11  106.23  3.000
 CR2  HN12  N1   CA1   109.57  3.000
 CR2  HN11  N1   CA1   108.59  3.000
 CR2  HA12  CA1  HA11  105.69  3.000
 CR2  HA12  CA1  C1    108.69  3.000
 CR2  HA11  CA1  C1    106.84  3.000
 CR2  HA12  CA1  N1    109.19  3.000
 CR2  HA11  CA1  N1    114.79  3.000
 CR2  C1    CA1  N1    111.36  3.000
 CR2  N3    C1   N2    114.24  3.000
 CR2  N2    C1   CA1   124.57  3.000
 CR2  N3    C1   CA1   121.17  3.000
 CR2  CA2   N2   C1    105.94  3.000
 CR2  CA3   N3   C2    124.07  3.000
 CR2  C2    N3   C1    107.86  3.000
 CR2  CA3   N3   C1    126.71  3.000
 CR2  CA2   C2   O2    130.62  3.000
 CR2  CA2   C2   N3    103.15  3.000
 CR2  O2    C2   N3    126.23  3.000
 CR2  CB2   CA2  C2    122.89  3.000
 CR2  CB2   CA2  N2    128.43  3.000
 CR2  C2    CA2  N2    108.68  3.000
 CR2  HA32  CA3  HA31  106.13  3.000
 CR2  HA32  CA3  C3    109.65  3.000
 CR2  HA31  CA3  C3    109.77  3.000
 CR2  HA32  CA3  N3    108.15  3.000
 CR2  HA31  CA3  N3    109.45  3.000
 CR2  C3    CA3  N3    113.41  3.000
 CR2  OXT   C3   O3    128.41  3.000
 CR2  OXT   C3   CA3   114.44  3.000
 CR2  O3    C3   CA3   117.15  3.000
 CR2  HB2   CB2  CG2   115.35  3.000
 CR2  HB2   CB2  CA2   115.19  3.000
 CR2  CG2   CB2  CA2   129.46  3.000
 CR2  CD2   CG2  CD1   117.56  3.000
 CR2  CD1   CG2  CB2   118.25  3.000
 CR2  CD2   CG2  CB2   124.20  3.000
 CR2  HD1   CD1  CE1   118.77  3.000
 CR2  HD1   CD1  CG2   119.44  3.000
 CR2  CE1   CD1  CG2   121.79  3.000
 CR2  HD2   CD2  CE2   119.29  3.000
 CR2  HD2   CD2  CG2   119.57  3.000
 CR2  CE2   CD2  CG2   121.14  3.000
 CR2  HE1   CE1  CZ    120.37  3.000
 CR2  HE1   CE1  CD1   119.90  3.000
 CR2  CZ    CE1  CD1   119.73  3.000
 CR2  HE2   CE2  CZ    119.55  3.000
 CR2  HE2   CE2  CD2   120.12  3.000
 CR2  CZ    CE2  CD2   120.33  3.000
 CR2  OH    CZ   CE2   117.78  3.000
 CR2  OH    CZ   CE1   122.77  3.000
 CR2  CE2   CZ   CE1   119.45  3.000
 CR2  HOH   OH   CZ    110.62  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
 CR2  CONST_01  CZ    CE2  CD2  CG2     0.00   0.0  0
 CR2  CONST_02  CZ    CE1  CD1  CG2     0.00   0.0  0
 CR2  CONST_03  CE2   CD2  CG2  CD1     0.00   0.0  0
 CR2  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 CR2  CONST_05  CE1   CD1  CG2  CD2     0.00   0.0  0
 CR2  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 CR2  CONST_07  CA2   C2   N3   C1      0.00   0.0  0
 CR2  CONST_08  C2    CA2  N2   C1      0.00   0.0  0
 CR2  CONST_09  C2    N3   C1   N2      0.00   0.0  0
 CR2  CONST_10  N3    C2   CA2  N2      0.00   0.0  0
 CR2  CONST_11  CA2   N2   C1   N3      0.00   0.0  0
 CR2  CONST_12  CE2   CD2  CG2  CB2   180.00   0.0  0
 CR2  CONST_13  CE1   CD1  CG2  CB2   180.00   0.0  0
 CR2  CONST_14  OH    CZ   CE1  CD1   180.00   0.0  0
 CR2  CONST_15  OH    CZ   CE2  CD2   180.00   0.0  0
 CR2  CONST_16  C2    N3   C1   CA1   180.00   0.0  0
 CR2  CONST_17  CA2   N2   C1   CA1   180.00   0.0  0
 CR2  CONST_18  O2    C2   N3   C1    180.00   0.0  0
 CR2  CONST_19  CA3   N3   C1   N2    180.00   0.0  0
 CR2  CONST_20  CA3   N3   C2   CA2   180.00   0.0  0
 CR2  CONST_21  HE2   CE2  CD2  CG2   180.00   0.0  0
 CR2  CONST_22  HE1   CE1  CD1  CG2   180.00   0.0  0
 CR2  CONST_23  HD2   CD2  CG2  CD1   180.00   0.0  0
 CR2  CONST_24  HD1   CD1  CG2  CD2   180.00   0.0  0
 CR2  CONST_25  HE2   CE2  CZ   CE1   180.00   0.0  0
 CR2  CONST_26  HE1   CE1  CZ   CE2   180.00   0.0  0
 CR2  CONST_27  HD2   CD2  CE2  CZ    180.00   0.0  0
 CR2  CONST_28  HD1   CD1  CE1  CZ    180.00   0.0  0
 CR2  CONST_29  CA3   N3   C1   CA1     0.00   0.0  0
 CR2  CONST_30  CA3   N3   C2   O2      0.00   0.0  0
 CR2  Var_01    CG2   CB2  CA2  N2     -0.97   0.0  2
 CR2  Var_02    CG2   CB2  CA2  C2    178.85   0.0  2
 CR2  Var_03    CD2   CG2  CB2  CA2    -1.21  30.0  2
 CR2  Var_04    CD1   CG2  CB2  CA2   179.14  30.0  2
 CR2  Var_05    N3    C1   CA1  N1   -171.26  30.0  3
 CR2  Var_06    N2    C1   CA1  N1      9.96  30.0  3
 CR2  Var_07    C3    CA3  N3   C1    -77.80  30.0  3
 CR2  Var_08    C3    CA3  N3   C2     87.26  30.0  3
 CR2  Var_09    HB2   CB2  CA2  N2    179.21   0.0  2
 CR2  Var_10    HB2   CB2  CA2  C2     -0.98   0.0  2
 CR2  Var_11    HA31  CA3  N3   C1     45.15  30.0  3
 CR2  Var_12    HA32  CA3  N3   C1    160.36  30.0  3
 CR2  Var_13    HA11  CA1  C1   N2   -116.11  30.0  1
 CR2  Var_14    HA12  CA1  C1   N2    130.28  30.0  1
 CR2  Var_15    HA11  CA1  C1   N3     62.68  30.0  1
 CR2  Var_16    HA12  CA1  C1   N3    -50.94  30.0  1
 CR2  Var_17    HA31  CA3  N3   C2   -149.80  30.0  3
 CR2  Var_18    HA32  CA3  N3   C2    -34.59  30.0  3
 CR2  Var_19    HB2   CB2  CG2  CD1    -1.04  30.0  2
 CR2  Var_20    HB2   CB2  CG2  CD2   178.62  30.0  2
 CR2  Var_21    O3    C3   CA3  N3      3.73  30.0  3
 CR2  Var_22    OXT   C3   CA3  N3   -176.59  30.0  3
 CR2  Var_23    HN11  N1   CA1  C1   -177.83  30.0  3
 CR2  Var_24    HN12  N1   CA1  C1    -62.20  30.0  3
 CR2  Var_25    HA31  CA3  C3   O3   -119.04  30.0  2
 CR2  Var_26    HA32  CA3  C3   O3    124.73  30.0  2
 CR2  Var_27    HA31  CA3  C3   OXT    60.63  30.0  2
 CR2  Var_28    HA32  CA3  C3   OXT   -55.59  30.0  2

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
 CR2  plan-1  CA1  0.020
 CR2  plan-1  C1   0.020
 CR2  plan-1  N2   0.020
 CR2  plan-1  N3   0.020
 CR2  plan-1  C2   0.020
 CR2  plan-1  O2   0.020
 CR2  plan-1  CA2  0.020
 CR2  plan-1  CA3  0.020
 CR2  plan-1  CB2  0.020
 CR2  plan-1  CG2  0.020
 CR2  plan-1  HB2  0.020
 CR2  plan-2  CB2  0.020
 CR2  plan-2  CG2  0.020
 CR2  plan-2  CD1  0.020
 CR2  plan-2  CD2  0.020
 CR2  plan-2  CE1  0.020
 CR2  plan-2  CE2  0.020
 CR2  plan-2  CZ   0.020
 CR2  plan-2  OH   0.020
 CR2  plan-2  HD1  0.020
 CR2  plan-2  HD2  0.020
 CR2  plan-2  HE1  0.020
 CR2  plan-2  HE2  0.020
 CR2  plan-3  CA3  0.020
 CR2  plan-3  C3   0.020
 CR2  plan-3  O3   0.020
 CR2  plan-3  OXT  0.020

