# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:19:03 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
 CR2  CR2  '{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  33  20  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_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  -0.787  -1.1138   3.4798  -0.4530
 CR2  CA1   C  CH2   0  -0.383  -2.1034   2.4290  -0.4870
 CR2  C1    C  CR5   0   0.531  -1.4645   1.0841  -0.4870
 CR2  N2    N  N     0  -0.479  -0.2078   0.8608  -0.3377
 CR2  N3    N  NR5   0  -0.559  -2.2190  -0.0656  -0.6303
 CR2  C2    C  CR5   0   0.539  -1.3739  -1.1515  -0.5182
 CR2  O2    O  O     0  -0.446  -1.7105  -2.3170  -0.5579
 CR2  CA2   C  CR5   0   0.085  -0.0491  -0.5208  -0.3525
 CR2  CA3   C  CH2   0  -0.464  -3.6435  -0.1755  -0.6894
 CR2  C3    C  C     0   0.549  -4.2460  -0.2731   0.6971
 CR2  O3    O  O     0  -0.427  -3.6146  -0.1612   1.7137
 CR2  CB2   C  C1    0  -0.379   1.0909  -1.2308  -0.2340
 CR2  CG2   C  CR6   0   0.131   2.4496  -0.7674  -0.0697
 CR2  CD1   C  CR16  0  -0.284   3.4656  -1.7263   0.0550
 CR2  CD2   C  CR16  0  -0.298   2.8219   0.5844  -0.0260
 CR2  CE1   C  CR16  0  -0.331   4.7880  -1.3683   0.2194
 CR2  CE2   C  CR16  0  -0.360   4.1419   0.9536   0.1367
 CR2  CZ    C  CR6   0   0.363   5.1370  -0.0184   0.2627
 CR2  OH    O  OH1   0  -0.619   6.4314   0.2894   0.4263
 CR2  OXT   O  OH1   0  -0.584  -5.5482  -0.4869   0.6327
 CR2  HN11  H  HNH2  0   0.361  -1.5913   4.3711  -0.4493
 CR2  HN12  H  HNH2  0   0.351  -0.5961   3.4324   0.4148
 CR2  HA11  H  HCH2  0   0.243  -2.8257   2.4510   0.3437
 CR2  HA12  H  HCH2  0   0.268  -2.7013   2.5291  -1.3983
 CR2  HA31  H  HCH2  0   0.327  -4.0756   0.6786  -1.2146
 CR2  HA32  H  HCH2  0   0.324  -3.9161  -1.0585  -1.2698
 CR2  HB2   H  H     0   0.268   0.9685  -2.3092  -0.2647
 CR2  HD1   H  HCR6  0   0.262   3.2094  -2.7784   0.0231
 CR2  HD2   H  HCR6  0   0.282   2.0667   1.3514  -0.1188
 CR2  HE1   H  HCR6  0   0.271   5.5544  -2.1267   0.3147
 CR2  HE2   H  HCR6  0   0.277   4.4026   2.0054   0.1683
 CR2  HOH   H  HOH1  0   0.480   6.5552   1.2456   0.4411
 CR2  HXT   H  HOH1  0   0.490  -5.9274  -0.5436   1.5228

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    double    1.202  0.020  1.202
 CR2  CA3  C3    single    1.515  0.020  1.515
 CR2  CA3  N3    single    1.430  0.020  1.430
 CR2  C3   OXT   single    1.321  0.020  1.321
 CR2  N1   CA1   single    1.444  0.020  1.444
 CR2  O2   C2    double    1.214  0.020  1.214
 CR2  N3   C2    single    1.381  0.020  1.381
 CR2  N3   C1    single    1.383  0.020  1.383
 CR2  C2   CA2   single    1.477  0.020  1.477
 CR2  CA1  C1    single    1.489  0.020  1.489
 CR2  C1   N2    double    1.285  0.020  1.285
 CR2  CA2  N2    single    1.391  0.020  1.391
 CR2  CA2  CB2   double    1.348  0.020  1.348
 CR2  CB2  CG2   single    1.445  0.020  1.445
 CR2  CG2  CD2   aromatic  1.403  0.020  1.403
 CR2  CG2  CD1   aromatic  1.403  0.020  1.403
 CR2  CD2  CE2   aromatic  1.380  0.020  1.380
 CR2  CD1  CE1   aromatic  1.380  0.020  1.380
 CR2  CE2  CZ    aromatic  1.397  0.020  1.397
 CR2  CE1  CZ    aromatic  1.395  0.020  1.395
 CR2  CZ   OH    single    1.340  0.020  1.340
 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
 CR2  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
 CR2  HN12  N1   HN11  106.25  3.000
 CR2  HN12  N1   CA1   109.68  3.000
 CR2  HN11  N1   CA1   108.54  3.000
 CR2  HA12  CA1  HA11  105.54  3.000
 CR2  HA12  CA1  C1    108.48  3.000
 CR2  HA11  CA1  C1    107.43  3.000
 CR2  HA12  CA1  N1    109.11  3.000
 CR2  HA11  CA1  N1    114.67  3.000
 CR2  C1    CA1  N1    111.30  3.000
 CR2  N3    C1   N2    113.65  3.000
 CR2  N2    C1   CA1   125.21  3.000
 CR2  N3    C1   CA1   121.12  3.000
 CR2  CA2   N2   C1    106.44  3.000
 CR2  CA3   N3   C2    123.55  3.000
 CR2  C2    N3   C1    108.15  3.000
 CR2  CA3   N3   C1    127.72  3.000
 CR2  CA2   C2   O2    131.50  3.000
 CR2  CA2   C2   N3    102.85  3.000
 CR2  O2    C2   N3    125.65  3.000
 CR2  CB2   CA2  C2    122.93  3.000
 CR2  CB2   CA2  N2    128.22  3.000
 CR2  C2    CA2  N2    108.85  3.000
 CR2  HA32  CA3  HA31  106.16  3.000
 CR2  HA32  CA3  C3    109.59  3.000
 CR2  HA31  CA3  C3    109.46  3.000
 CR2  HA32  CA3  N3    109.45  3.000
 CR2  HA31  CA3  N3    110.74  3.000
 CR2  C3    CA3  N3    111.30  3.000
 CR2  OXT   C3   O3    125.03  3.000
 CR2  OXT   C3   CA3   110.96  3.000
 CR2  O3    C3   CA3   124.00  3.000
 CR2  HB2   CB2  CG2   115.32  3.000
 CR2  HB2   CB2  CA2   115.17  3.000
 CR2  CG2   CB2  CA2   129.51  3.000
 CR2  CD2   CG2  CD1   117.63  3.000
 CR2  CD1   CG2  CB2   118.17  3.000
 CR2  CD2   CG2  CB2   124.20  3.000
 CR2  HD1   CD1  CE1   118.83  3.000
 CR2  HD1   CD1  CG2   119.34  3.000
 CR2  CE1   CD1  CG2   121.83  3.000
 CR2  HD2   CD2  CE2   119.25  3.000
 CR2  HD2   CD2  CG2   119.73  3.000
 CR2  CE2   CD2  CG2   121.02  3.000
 CR2  HE1   CE1  CZ    119.87  3.000
 CR2  HE1   CE1  CD1   120.49  3.000
 CR2  CZ    CE1  CD1   119.64  3.000
 CR2  HE2   CE2  CZ    120.08  3.000
 CR2  HE2   CE2  CD2   119.54  3.000
 CR2  CZ    CE2  CD2   120.38  3.000
 CR2  OH    CZ   CE2   122.62  3.000
 CR2  OH    CZ   CE1   117.88  3.000
 CR2  CE2   CZ   CE1   119.49  3.000
 CR2  HOH   OH   CZ    110.70  3.000
 CR2  HXT   OXT  C3    110.51  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  CA3   N3   C1   CA1     0.00   0.0  0
 CR2  CONST_26  CA3   N3   C2   O2      0.00   0.0  0
 CR2  CONST_27  HXT   OXT  C3   CA3   180.00   0.0  0
 CR2  Var_01    CG2   CB2  CA2  N2     -0.45  30.0  2
 CR2  Var_02    CD2   CG2  CB2  CA2    -1.13  30.0  2
 CR2  Var_03    N3    C1   CA1  N1   -174.49  30.0  3
 CR2  Var_04    C3    CA3  N3   C1    -86.38  30.0  1
 CR2  Var_05    O3    C3   CA3  N3      5.68  30.0  3
 CR2  Var_06    HN11  N1   CA1  C1   -179.70  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
 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-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
 CR2  plan-3  HXT  0.020

