# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 16:11:10 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](N)C1=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
 CRO  CRO  '[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid'  L-peptide  40  23  .  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
;

data_comp_CRO
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
 CRO  N1    N  NH2   0  -0.786  -0.9156  -2.7271  -1.6862
 CRO  CA1   C  CH1   0  -0.245  -1.8299  -1.8471  -0.9930
 CRO  CB1   C  CH1   0   0.018  -2.4271  -2.4070   0.3270
 CRO  CG1   C  CH3   0  -0.698  -3.2988  -3.6247   0.0662
 CRO  OG1   O  OH1   0  -0.653  -1.4157  -2.6651   1.2712
 CRO  C1    C  CR5   0   0.582  -1.1335  -0.5562  -0.7050
 CRO  N2    N  N     0  -0.481   0.1396  -0.4391  -0.5713
 CRO  N3    N  NR5   0  -0.566  -1.8180   0.6314  -0.5201
 CRO  C2    C  CR5   0   0.541  -0.8961   1.6193  -0.2372
 CRO  O2    O  O     0  -0.448  -1.1613   2.7863  -0.0326
 CRO  CA2   C  CR5   0   0.086   0.3884   0.8947  -0.2720
 CRO  CA3   C  CH2   0  -0.462  -3.2202   0.9064  -0.6074
 CRO  C3    C  C     0   0.552  -3.8158   1.1943   0.7553
 CRO  O3    O  O     0  -0.425  -3.2595   0.9792   1.7984
 CRO  CB2   C  C1    0  -0.382   1.5723   1.4968  -0.0382
 CRO  CG2   C  CR6   0   0.134   2.9040   0.9396  -0.0172
 CRO  CD1   C  CR16  0  -0.299   3.1963  -0.4201  -0.2169
 CRO  CD2   C  CR16  0  -0.282   3.9777   1.8063   0.2241
 CRO  CE1   C  CR16  0  -0.314   4.4942  -0.8828  -0.1766
 CRO  CE2   C  CR16  0  -0.377   5.2820   1.3539   0.2643
 CRO  CZ    C  CR6   0   0.361   5.5506   0.0006   0.0632
 CRO  OH    O  OH1   0  -0.617   6.7916  -0.5037   0.0890
 CRO  OXT   O  OH1   0  -0.584  -5.0344   1.6925   0.6364
 CRO  HN11  H  HNH2  0   0.350  -0.0861  -2.9037  -1.1348
 CRO  H2    H  HNH2  0   0.362  -1.3561  -3.6163  -1.8794
 CRO  HA1   H  HCH1  0   0.268  -2.6693  -1.6488  -1.6696
 CRO  HB1   H  HCH1  0   0.236  -3.0517  -1.6333   0.7813
 CRO  HG11  H  HCH3  0   0.224  -2.7260  -4.4514  -0.3607
 CRO  HG12  H  HCH3  0   0.252  -3.7468  -3.9778   0.9946
 CRO  HG13  H  HCH3  0   0.237  -4.1059  -3.3850  -0.6267
 CRO  HOG1  H  HOH1  0   0.441  -0.9156  -3.4357   0.9826
 CRO  HA31  H  HCH2  0   0.322  -3.3966   1.7518  -1.2752
 CRO  HA32  H  HCH2  0   0.322  -3.7480   0.0581  -1.0467
 CRO  HXT   H  HOH1  0   0.489  -5.4233   1.8497   1.5102
 CRO  HB2   H  H     0   0.269   1.5109   2.5617   0.1658
 CRO  HD1   H  HCR6  0   0.278   2.3925  -1.1181  -0.4030
 CRO  HD2   H  HCR6  0   0.266   3.7865   2.8608   0.3819
 CRO  HE1   H  HCR6  0   0.270   4.7021  -1.9343  -0.3301
 CRO  HE2   H  HCR6  0   0.279   6.0906   2.0509   0.4513
 CRO  HOH   H  HOH1  0   0.480   7.4388   0.1910   0.2582

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
 CRO  CG1  CB1   single    1.520  0.020  1.520
 CRO  OG1  CB1   single    1.408  0.020  1.408
 CRO  CB1  CA1   single    1.553  0.020  1.553
 CRO  N1   CA1   single    1.446  0.020  1.446
 CRO  OH   CZ    single    1.340  0.020  1.340
 CRO  CE1  CZ    aromatic  1.398  0.020  1.398
 CRO  CE1  CD1   aromatic  1.378  0.020  1.378
 CRO  CA1  C1    single    1.495  0.020  1.495
 CRO  CZ   CE2   aromatic  1.394  0.020  1.394
 CRO  CD1  CG2   aromatic  1.405  0.020  1.405
 CRO  N2   C1    double    1.285  0.020  1.285
 CRO  N2   CA2   single    1.389  0.020  1.389
 CRO  C1   N3    single    1.383  0.020  1.383
 CRO  CE2  CD2   aromatic  1.381  0.020  1.381
 CRO  CG2  CD2   aromatic  1.401  0.020  1.401
 CRO  CG2  CB2   single    1.444  0.020  1.444
 CRO  N3   CA3   single    1.432  0.020  1.432
 CRO  N3   C2    single    1.381  0.020  1.381
 CRO  CA2  CB2   double    1.349  0.020  1.349
 CRO  CA2  C2    single    1.475  0.020  1.475
 CRO  CA3  C3    single    1.515  0.020  1.515
 CRO  OXT  C3    single    1.322  0.020  1.322
 CRO  C3   O3    double    1.202  0.020  1.202
 CRO  C2   O2    double    1.214  0.020  1.214
 CRO  N1   HN11  single    0.890  0.020  1.040
 CRO  N1   H2    single    0.890  0.020  1.040
 CRO  CA1  HA1   single    0.970  0.020  1.090
 CRO  CB1  HB1   single    0.970  0.020  1.090
 CRO  CG1  HG11  single    0.970  0.020  1.090
 CRO  CG1  HG12  single    0.970  0.020  1.090
 CRO  CG1  HG13  single    0.970  0.020  1.090
 CRO  OG1  HOG1  single    0.850  0.020  0.980
 CRO  CA3  HA31  single    0.970  0.020  1.090
 CRO  CA3  HA32  single    0.970  0.020  1.090
 CRO  OXT  HXT   single    0.850  0.020  0.980
 CRO  CB2  HB2   single    0.930  0.020  1.080
 CRO  CD1  HD1   single    0.930  0.020  1.080
 CRO  CD2  HD2   single    0.930  0.020  1.080
 CRO  CE1  HE1   single    0.930  0.020  1.080
 CRO  CE2  HE2   single    0.930  0.020  1.080
 CRO  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
 CRO  H2    N1   HN11  107.93  3.000
 CRO  H2    N1   CA1   110.57  3.000
 CRO  HN11  N1   CA1   111.31  3.000
 CRO  HA1   CA1  C1    108.63  3.000
 CRO  HA1   CA1  CB1   107.18  3.000
 CRO  C1    CA1  CB1   109.07  3.000
 CRO  HA1   CA1  N1    107.36  3.000
 CRO  C1    CA1  N1    108.87  3.000
 CRO  CB1   CA1  N1    115.54  3.000
 CRO  HB1   CB1  OG1   105.16  3.000
 CRO  HB1   CB1  CG1   108.10  3.000
 CRO  OG1   CB1  CG1   112.35  3.000
 CRO  HB1   CB1  CA1   108.52  3.000
 CRO  OG1   CB1  CA1   111.09  3.000
 CRO  CG1   CB1  CA1   111.31  3.000
 CRO  HG13  CG1  HG12  107.96  3.000
 CRO  HG13  CG1  HG11  107.82  3.000
 CRO  HG12  CG1  HG11  107.66  3.000
 CRO  HG13  CG1  CB1   110.94  3.000
 CRO  HG12  CG1  CB1   110.43  3.000
 CRO  HG11  CG1  CB1   111.87  3.000
 CRO  HOG1  OG1  CB1   108.60  3.000
 CRO  N3    C1   N2    113.45  3.000
 CRO  N3    C1   CA1   122.46  3.000
 CRO  N2    C1   CA1   124.07  3.000
 CRO  CA2   N2   C1    106.69  3.000
 CRO  CA3   N3   C2    121.94  3.000
 CRO  C2    N3   C1    108.14  3.000
 CRO  CA3   N3   C1    129.91  3.000
 CRO  CA2   C2   O2    131.78  3.000
 CRO  O2    C2   N3    125.21  3.000
 CRO  CA2   C2   N3    103.01  3.000
 CRO  CB2   CA2  C2    122.75  3.000
 CRO  C2    CA2  N2    108.71  3.000
 CRO  CB2   CA2  N2    128.54  3.000
 CRO  HA32  CA3  HA31  106.12  3.000
 CRO  HA32  CA3  C3    108.65  3.000
 CRO  HA31  CA3  C3    109.85  3.000
 CRO  HA32  CA3  N3    110.42  3.000
 CRO  HA31  CA3  N3    110.14  3.000
 CRO  C3    CA3  N3    111.52  3.000
 CRO  OXT   C3   O3    124.92  3.000
 CRO  O3    C3   CA3   124.39  3.000
 CRO  OXT   C3   CA3   110.68  3.000
 CRO  HB2   CB2  CG2   115.33  3.000
 CRO  HB2   CB2  CA2   114.88  3.000
 CRO  CG2   CB2  CA2   129.79  3.000
 CRO  CD2   CG2  CD1   117.63  3.000
 CRO  CD2   CG2  CB2   118.08  3.000
 CRO  CD1   CG2  CB2   124.29  3.000
 CRO  HD1   CD1  CE1   119.25  3.000
 CRO  HD1   CD1  CG2   119.65  3.000
 CRO  CE1   CD1  CG2   121.10  3.000
 CRO  HD2   CD2  CE2   118.77  3.000
 CRO  HD2   CD2  CG2   119.48  3.000
 CRO  CE2   CD2  CG2   121.75  3.000
 CRO  HE1   CE1  CZ    119.53  3.000
 CRO  HE1   CE1  CD1   120.17  3.000
 CRO  CZ    CE1  CD1   120.30  3.000
 CRO  HE2   CE2  CZ    120.36  3.000
 CRO  HE2   CE2  CD2   119.93  3.000
 CRO  CZ    CE2  CD2   119.71  3.000
 CRO  OH    CZ   CE2   122.75  3.000
 CRO  CE2   CZ   CE1   119.51  3.000
 CRO  OH    CZ   CE1   117.75  3.000
 CRO  HOH   OH   CZ    110.72  3.000
 CRO  HXT   OXT  C3    110.48  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
 CRO  CONST_01  CZ   CE1  CD1  CG2    0.00   0.0  0
 CRO  CONST_02  CZ   CE2  CD2  CG2    0.00   0.0  0
 CRO  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 CRO  CONST_04  CE2  CD2  CG2  CD1    0.00   0.0  0
 CRO  CONST_05  CE1  CZ   CE2  CD2    0.00   0.0  0
 CRO  CONST_06  CE1  CD1  CG2  CD2    0.00   0.0  0
 CRO  CONST_07  C2   CA2  N2   C1     0.00   0.0  0
 CRO  CONST_08  CA2  C2   N3   C1     0.00   0.0  0
 CRO  CONST_09  C2   N3   C1   N2     0.00   0.0  0
 CRO  CONST_10  N3   C2   CA2  N2     0.00   0.0  0
 CRO  CONST_11  CA2  N2   C1   N3     0.00   0.0  0
 CRO  CONST_12  CE1  CD1  CG2  CB2  180.00   0.0  0
 CRO  CONST_13  CE2  CD2  CG2  CB2  180.00   0.0  0
 CRO  CONST_14  OH   CZ   CE1  CD1  180.00   0.0  0
 CRO  CONST_15  OH   CZ   CE2  CD2  180.00   0.0  0
 CRO  CONST_16  CA2  N2   C1   CA1  180.00   0.0  0
 CRO  CONST_17  C2   N3   C1   CA1  180.00   0.0  0
 CRO  CONST_18  O2   C2   N3   C1   180.00   0.0  0
 CRO  CONST_19  CA3  N3   C1   N2   180.00   0.0  0
 CRO  CONST_20  CA3  N3   C2   CA2  180.00   0.0  0
 CRO  CONST_21  HE1  CE1  CD1  CG2  180.00   0.0  0
 CRO  CONST_22  HE2  CE2  CD2  CG2  180.00   0.0  0
 CRO  CONST_23  HD2  CD2  CG2  CD1  180.00   0.0  0
 CRO  CONST_24  HD1  CD1  CG2  CD2  180.00   0.0  0
 CRO  CONST_25  CA3  N3   C1   CA1    0.00   0.0  0
 CRO  CONST_26  CA3  N3   C2   O2     0.00   0.0  0
 CRO  CONST_27  HXT  OXT  C3   CA3  180.00   0.0  0
 CRO  Var_01    CG2  CB2  CA2  N2    -0.69  30.0  2
 CRO  Var_02    CD1  CG2  CB2  CA2   -1.84  30.0  3
 CRO  Var_03    C3   CA3  N3   C1   109.89  30.0  3
 CRO  Var_04    OXT  C3   CA3  N3   167.99  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 CRO  chir_01  CA1  CB1  N1   C1   positiv
 CRO  chir_02  CB1  OG1  CA1  CG1  negativ

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

