# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 11:44:30 2022
#   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  "{2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"  L-peptide  39  23  .  2022-09-22  2022-09-22
;
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  -0.790  -0.9479  -2.7057  -1.6523
 CRO  CA1   C  CH1    0  -0.243  -1.8502  -1.8012  -0.9719
 CRO  CB1   C  CH1    0   0.008  -2.4504  -2.3321   0.3590
 CRO  CG1   C  CH3    0  -0.697  -3.3792  -3.5101   0.1113
 CRO  OG1   O  OH1    0  -0.655  -1.4354  -2.6411   1.2857
 CRO  C1    C  CR5    0   0.576  -1.1407  -0.5121  -0.7099
 CRO  N2    N  N      0  -0.492   0.1355  -0.4214  -0.5506
 CRO  N3    N  NR5    0  -0.542  -1.8084   0.6866  -0.5923
 CRO  C2    C  CR5    0   0.533  -0.8819   1.6593  -0.3005
 CRO  O2    O  O      0  -0.459  -1.1171   2.8398  -0.1298
 CRO  CA2   C  CR5    0   0.085   0.3981   0.9161  -0.2885
 CRO  CA3   C  CH2    0  -0.474  -3.2233   0.9556  -0.6269
 CRO  C3    C  C      0   0.421  -3.8465   1.1883   0.7692
 CRO  O3    O  O      0  -0.587  -3.1491   0.9134   1.7578
 CRO  CB2   C  C1     0  -0.393   1.5860   1.5111  -0.0627
 CRO  CG2   C  CR6    0   0.135   2.9128   0.9377  -0.0243
 CRO  CD1   C  CR16   0  -0.302   3.1893  -0.4279  -0.2022
 CRO  CD2   C  CR16   0  -0.286   3.9973   1.7936   0.2039
 CRO  CE1   C  CR16   0  -0.314   4.4820  -0.9063  -0.1547
 CRO  CE2   C  CR16   0  -0.377   5.2966   1.3256   0.2519
 CRO  CZ    C  CR6    0   0.357   5.5494  -0.0332   0.0711
 CRO  OH    O  OH1    0  -0.620   6.7859  -0.5522   0.1034
 CRO  OXT   O  OC    -1  -0.610  -5.0146   1.6161   0.7438
 CRO  HN11  H  HNH2   0   0.350  -0.1091  -2.8629  -1.1094
 CRO  H2    H  HNH2   0   0.358  -1.3915  -3.6009  -1.8072
 CRO  HA1   H  HCH1   0   0.264  -2.6903  -1.6042  -1.6473
 CRO  HB1   H  HCH1   0   0.248  -3.0233  -1.5264   0.8232
 CRO  HG11  H  HCH3   0   0.220  -2.8563  -4.3537  -0.3459
 CRO  HG12  H  HCH3   0   0.249  -3.8125  -3.8592   1.0486
 CRO  HG13  H  HCH3   0   0.235  -4.1977  -3.2280  -0.5519
 CRO  HOG1  H  HOH1   0   0.437  -0.9515  -3.4088   0.9638
 CRO  HA31  H  HCH2   0   0.268  -3.3992   1.8258  -1.2613
 CRO  HA32  H  HCH2   0   0.270  -3.7335   0.1211  -1.1104
 CRO  HB2   H  H      0   0.263   1.5373   2.5818   0.1124
 CRO  HD1   H  HCR6   0   0.277   2.3763  -1.1180  -0.3778
 CRO  HD2   H  HCR6   0   0.263   3.8196   2.8530   0.3445
 CRO  HE1   H  HCR6   0   0.268   4.6761  -1.9627  -0.2927
 CRO  HE2   H  HCR6   0   0.277   6.1134   2.0158   0.4283
 CRO  HOH   H  HOH1   0   0.479   7.4407   0.1381   0.2602

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    1.409  0.020  1.409
 CRO  CB1  CA1   single    1.554  0.020  1.554
 CRO  N1   CA1   single    1.448  0.020  1.448
 CRO  OH   CZ    single    1.341  0.020  1.341
 CRO  CE1  CZ    aromatic  1.397  0.020  1.397
 CRO  CE1  CD1   aromatic  1.379  0.020  1.379
 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    1.289  0.020  1.289
 CRO  N2   CA2   single    1.388  0.020  1.388
 CRO  C1   N3    single    1.377  0.020  1.377
 CRO  CE2  CD2   aromatic  1.382  0.020  1.382
 CRO  CG2  CD2   aromatic  1.400  0.020  1.400
 CRO  CG2  CB2   single    1.446  0.020  1.446
 CRO  N3   CA3   single    1.441  0.020  1.441
 CRO  N3   C2    single    1.375  0.020  1.375
 CRO  CA2  CB2   double    1.348  0.020  1.348
 CRO  CA2  C2    single    1.480  0.020  1.480
 CRO  CA3  C3    single    1.547  0.020  1.547
 CRO  OXT  C3    deloc     1.244  0.020  1.244
 CRO  C3   O3    deloc     1.241  0.020  1.241
 CRO  C2   O2    double    1.216  0.020  1.216
 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  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  107.97  3.000
 CRO  H2    N1   CA1   110.60  3.000
 CRO  HN11  N1   CA1   111.21  3.000
 CRO  HA1   CA1  C1    108.48  3.000
 CRO  HA1   CA1  CB1   107.06  3.000
 CRO  C1    CA1  CB1   109.15  3.000
 CRO  HA1   CA1  N1    107.49  3.000
 CRO  C1    CA1  N1    108.99  3.000
 CRO  CB1   CA1  N1    115.46  3.000
 CRO  HB1   CB1  OG1   105.08  3.000
 CRO  HB1   CB1  CG1   108.69  3.000
 CRO  OG1   CB1  CG1   112.17  3.000
 CRO  HB1   CB1  CA1   108.34  3.000
 CRO  OG1   CB1  CA1   111.11  3.000
 CRO  CG1   CB1  CA1   111.18  3.000
 CRO  HG13  CG1  HG12  107.91  3.000
 CRO  HG13  CG1  HG11  107.72  3.000
 CRO  HG12  CG1  HG11  107.62  3.000
 CRO  HG13  CG1  CB1   110.92  3.000
 CRO  HG12  CG1  CB1   110.54  3.000
 CRO  HG11  CG1  CB1   111.96  3.000
 CRO  HOG1  OG1  CB1   108.49  3.000
 CRO  N3    C1   N2    114.09  3.000
 CRO  N3    C1   CA1   122.38  3.000
 CRO  N2    C1   CA1   123.52  3.000
 CRO  CA2   N2   C1    106.17  3.000
 CRO  CA3   N3   C2    122.33  3.000
 CRO  C2    N3   C1    107.90  3.000
 CRO  CA3   N3   C1    129.54  3.000
 CRO  CA2   C2   O2    130.82  3.000
 CRO  O2    C2   N3    125.91  3.000
 CRO  CA2   C2   N3    103.25  3.000
 CRO  CB2   CA2  C2    122.81  3.000
 CRO  C2    CA2  N2    108.58  3.000
 CRO  CB2   CA2  N2    128.60  3.000
 CRO  HA32  CA3  HA31  106.08  3.000
 CRO  HA32  CA3  C3    109.06  3.000
 CRO  HA31  CA3  C3    109.87  3.000
 CRO  HA32  CA3  N3    109.09  3.000
 CRO  HA31  CA3  N3    108.74  3.000
 CRO  C3    CA3  N3    113.72  3.000
 CRO  OXT   C3   O3    128.33  3.000
 CRO  O3    C3   CA3   117.36  3.000
 CRO  OXT   C3   CA3   114.31  3.000
 CRO  HB2   CB2  CG2   115.33  3.000
 CRO  HB2   CB2  CA2   115.01  3.000
 CRO  CG2   CB2  CA2   129.66  3.000
 CRO  CD2   CG2  CD1   117.55  3.000
 CRO  CD2   CG2  CB2   118.20  3.000
 CRO  CD1   CG2  CB2   124.25  3.000
 CRO  HD1   CD1  CE1   119.29  3.000
 CRO  HD1   CD1  CG2   119.55  3.000
 CRO  CE1   CD1  CG2   121.15  3.000
 CRO  HD2   CD2  CE2   118.75  3.000
 CRO  HD2   CD2  CG2   119.46  3.000
 CRO  CE2   CD2  CG2   121.79  3.000
 CRO  HE1   CE1  CZ    119.55  3.000
 CRO  HE1   CE1  CD1   120.13  3.000
 CRO  CZ    CE1  CD1   120.32  3.000
 CRO  HE2   CE2  CZ    120.35  3.000
 CRO  HE2   CE2  CD2   119.90  3.000
 CRO  CZ    CE2  CD2   119.75  3.000
 CRO  OH    CZ   CE2   122.77  3.000
 CRO  CE2   CZ   CE1   119.44  3.000
 CRO  OH    CZ   CE1   117.79  3.000
 CRO  HOH   OH   CZ    110.66  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  CG2   CB2  CA2  N2      0.00   0.0  0
 CRO  CONST_21  CG2   CB2  CA2  C2    180.00   0.0  0
 CRO  CONST_22  CA3   N3   C2   CA2   180.00   0.0  0
 CRO  CONST_23  HE1   CE1  CD1  CG2   180.00   0.0  0
 CRO  CONST_24  HE2   CE2  CD2  CG2   180.00   0.0  0
 CRO  CONST_25  HD2   CD2  CG2  CD1   180.00   0.0  0
 CRO  CONST_26  HD1   CD1  CG2  CD2   180.00   0.0  0
 CRO  CONST_27  HE2   CE2  CZ   CE1   180.00   0.0  0
 CRO  CONST_28  HE1   CE1  CZ   CE2   180.00   0.0  0
 CRO  CONST_29  HD1   CD1  CE1  CZ    180.00   0.0  0
 CRO  CONST_30  HD2   CD2  CE2  CZ    180.00   0.0  0
 CRO  CONST_31  CA3   N3   C1   CA1     0.00   0.0  0
 CRO  CONST_32  CA3   N3   C2   O2      0.00   0.0  0
 CRO  CONST_33  HB2   CB2  CA2  N2    180.00   0.0  0
 CRO  CONST_34  HB2   CB2  CA2  C2      0.00   0.0  0
 CRO  Var_01    CD1   CG2  CB2  CA2    -1.42  30.0  2
 CRO  Var_02    CD2   CG2  CB2  CA2   178.55  30.0  2
 CRO  Var_03    C3    CA3  N3   C1    102.05  30.0  3
 CRO  Var_04    C3    CA3  N3   C2    -71.80  30.0  3
 CRO  Var_05    HA31  CA3  N3   C1   -135.20  30.0  3
 CRO  Var_06    HA32  CA3  N3   C1    -19.93  30.0  3
 CRO  Var_07    HA31  CA3  N3   C2     50.96  30.0  3
 CRO  Var_08    HA32  CA3  N3   C2    166.23  30.0  3
 CRO  Var_09    HB2   CB2  CG2  CD1   178.85  30.0  2
 CRO  Var_10    HB2   CB2  CG2  CD2    -1.18  30.0  2
 CRO  Var_11    OXT   C3   CA3  N3    169.79  30.0  3
 CRO  Var_12    O3    C3   CA3  N3    -11.32  30.0  3
 CRO  Var_13    HA31  CA3  C3   O3   -133.45  30.0  2
 CRO  Var_14    HA32  CA3  C3   O3    110.67  30.0  2
 CRO  Var_15    HA31  CA3  C3   OXT    47.65  30.0  2
 CRO  Var_16    HA32  CA3  C3   OXT   -68.22  30.0  2

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-1  CG2  0.020
 CRO  plan-1  HB2  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

