# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 00:22:03 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: [(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC1=N[C@](O)([C@@H](N)[C@@H](C)O)N(CC=O)C1=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
 CR0  CR0  '[(2R)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(2-methylpropyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetaldehyde'  L-peptide  40  19  .  2022-07-24  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CR0
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
 CR0  N1    N  NH2   0  -0.795   1.4242   1.6556  -0.2091
 CR0  CA1   C  CH1   0  -0.146   1.8921   0.3584  -0.6409
 CR0  CB1   C  CH1   0   0.028   3.1941  -0.1450   0.0132
 CR0  CG1   C  CH3   0  -0.694   4.3339   0.8272  -0.2653
 CR0  OG1   O  OH1   0  -0.656   3.0658  -0.4034   1.3933
 CR0  C1    C  CR5   0   0.537   0.7076  -0.6381  -0.5289
 CR0  N2    N  N     0  -0.377   0.1726  -0.6179   0.8159
 CR0  N3    N  NR5   0  -0.518  -0.3968  -0.1653  -1.3578
 CR0  C2    C  CR5   0   0.528  -1.3425   0.3894  -0.5810
 CR0  O2    O  O     0  -0.456  -2.3171   1.0198  -0.9420
 CR0  CA2   C  CR5   0   0.139  -0.9332   0.0026   0.8125
 CR0  CA3   C  CH2   0  -0.417  -0.3101   0.1177  -2.7604
 CR0  C3    C  C1    0   0.177  -1.5990  -0.2383  -3.4601
 CR0  O3    O  O     0  -0.372  -1.9947   0.3211  -4.4481
 CR0  CB2   C  CH2   0  -0.495  -1.7652   0.3387   1.9940
 CR0  CG2   C  CH1   0  -0.235  -1.2847  -0.2382   3.3236
 CR0  CD1   C  CH3   0  -0.656  -2.0317   0.4299   4.4730
 CR0  CD2   C  CH3   0  -0.656  -1.4566  -1.7530   3.3769
 CR0  OE1   O  OH1   0  -0.641   1.1459  -1.8839  -0.9141
 CR0  HN11  H  HNH2  0   0.347   1.4535   1.7601   0.7969
 CR0  HN12  H  HNH2  0   0.371   1.9868   2.3948  -0.6055
 CR0  HA1   H  HCH1  0   0.261   2.1158   0.4377  -1.7102
 CR0  HB1   H  HCH1  0   0.236   3.4496  -1.1050  -0.4394
 CR0  HG11  H  HCH3  0   0.243   5.2654   0.4526   0.1589
 CR0  HG12  H  HCH3  0   0.231   4.4873   0.9618  -1.3369
 CR0  HG13  H  HCH3  0   0.219   4.1398   1.8108   0.1692
 CR0  HG1   H  HOH1  0   0.436   2.8894   0.4232   1.8540
 CR0  HA31  H  HCH2  0   0.307   0.4643  -0.5197  -3.1989
 CR0  HA32  H  HCH2  0   0.282  -0.0395   1.1579  -2.9621
 CR0  H3    H  H     0   0.203  -2.1306  -1.1040  -3.0272
 CR0  HB21  H  HCH2  0   0.260  -2.7981   0.0317   1.7947
 CR0  HB22  H  HCH2  0   0.272  -1.8020   1.4335   2.0494
 CR0  HG2   H  HCH1  0   0.227  -0.2191  -0.0085   3.4251
 CR0  HD11  H  HCH3  0   0.230  -1.6893   0.0493   5.4362
 CR0  HD12  H  HCH3  0   0.227  -1.8853   1.5115   4.4701
 CR0  HD13  H  HCH3  0   0.216  -3.1060   0.2415   4.4060
 CR0  HD21  H  HCH3  0   0.213  -2.5080  -2.0293   3.2629
 CR0  HD22  H  HCH3  0   0.234  -0.8905  -2.2535   2.5923
 CR0  HD23  H  HCH3  0   0.226  -1.1159  -2.1477   4.3356
 CR0  HE1   H  HOH1  0   0.464   0.4334  -2.5250  -0.7991

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
 CR0  N1   CA1   single  1.445  0.020  1.445
 CR0  N1   HN11  single  0.890  0.020  1.040
 CR0  N1   HN12  single  0.890  0.020  1.040
 CR0  CA1  CB1   single  1.542  0.020  1.542
 CR0  CA1  C1    single  1.552  0.020  1.552
 CR0  CA1  HA1   single  0.970  0.020  1.090
 CR0  CB1  CG1   single  1.524  0.020  1.524
 CR0  CB1  OG1   single  1.410  0.020  1.410
 CR0  CB1  HB1   single  0.970  0.020  1.090
 CR0  CG1  HG11  single  0.970  0.020  1.090
 CR0  CG1  HG12  single  0.970  0.020  1.090
 CR0  CG1  HG13  single  0.970  0.020  1.090
 CR0  OG1  HG1   single  0.850  0.020  0.980
 CR0  C1   N2    single  1.447  0.020  1.447
 CR0  C1   N3    single  1.460  0.020  1.460
 CR0  C1   OE1   single  1.376  0.020  1.376
 CR0  N2   CA2   double  1.268  0.020  1.268
 CR0  N3   C2    single  1.344  0.020  1.344
 CR0  N3   CA3   single  1.433  0.020  1.433
 CR0  C2   O2    double  1.216  0.020  1.216
 CR0  C2   CA2   single  1.503  0.020  1.503
 CR0  CA2  CB2   single  1.484  0.020  1.484
 CR0  CA3  C3    single  1.509  0.020  1.509
 CR0  CA3  HA31  single  0.970  0.020  1.090
 CR0  CA3  HA32  single  0.970  0.020  1.090
 CR0  C3   O3    double  1.202  0.020  1.202
 CR0  C3   H3    single  0.930  0.020  1.080
 CR0  CB2  CG2   single  1.527  0.020  1.527
 CR0  CB2  HB21  single  0.970  0.020  1.090
 CR0  CB2  HB22  single  0.970  0.020  1.090
 CR0  CG2  CD1   single  1.525  0.020  1.525
 CR0  CG2  CD2   single  1.525  0.020  1.525
 CR0  CG2  HG2   single  0.970  0.020  1.090
 CR0  CD1  HD11  single  0.970  0.020  1.090
 CR0  CD1  HD12  single  0.970  0.020  1.090
 CR0  CD1  HD13  single  0.970  0.020  1.090
 CR0  CD2  HD21  single  0.970  0.020  1.090
 CR0  CD2  HD22  single  0.970  0.020  1.090
 CR0  CD2  HD23  single  0.970  0.020  1.090
 CR0  OE1  HE1   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
 CR0  HN12  N1   HN11  107.37  3.000
 CR0  HN12  N1   CA1   111.06  3.000
 CR0  HN11  N1   CA1   112.36  3.000
 CR0  HA1   CA1  C1    105.83  3.000
 CR0  HA1   CA1  CB1   105.39  3.000
 CR0  C1    CA1  CB1   113.85  3.000
 CR0  HA1   CA1  N1    107.03  3.000
 CR0  C1    CA1  N1    107.92  3.000
 CR0  CB1   CA1  N1    116.09  3.000
 CR0  HB1   CB1  OG1   105.42  3.000
 CR0  HB1   CB1  CG1   108.07  3.000
 CR0  OG1   CB1  CG1   111.34  3.000
 CR0  HB1   CB1  CA1   107.99  3.000
 CR0  OG1   CB1  CA1   113.47  3.000
 CR0  CG1   CB1  CA1   110.23  3.000
 CR0  HG13  CG1  HG12  107.73  3.000
 CR0  HG13  CG1  HG11  107.85  3.000
 CR0  HG12  CG1  HG11  107.73  3.000
 CR0  HG13  CG1  CB1   111.64  3.000
 CR0  HG12  CG1  CB1   111.31  3.000
 CR0  HG11  CG1  CB1   110.42  3.000
 CR0  HG1   OG1  CB1   109.13  3.000
 CR0  OE1   C1   N3    112.05  3.000
 CR0  OE1   C1   N2    112.99  3.000
 CR0  N3    C1   N2    104.09  3.000
 CR0  OE1   C1   CA1   108.55  3.000
 CR0  N3    C1   CA1   109.18  3.000
 CR0  N2    C1   CA1   109.89  3.000
 CR0  CA2   N2   C1    109.07  3.000
 CR0  CA3   N3   C2    121.79  3.000
 CR0  CA3   N3   C1    125.02  3.000
 CR0  C2    N3   C1    109.75  3.000
 CR0  CA2   C2   O2    128.84  3.000
 CR0  CA2   C2   N3    103.78  3.000
 CR0  O2    C2   N3    127.35  3.000
 CR0  CB2   CA2  C2    121.82  3.000
 CR0  CB2   CA2  N2    126.72  3.000
 CR0  C2    CA2  N2    111.46  3.000
 CR0  HA32  CA3  HA31  107.76  3.000
 CR0  HA32  CA3  C3    110.50  3.000
 CR0  HA31  CA3  C3    106.33  3.000
 CR0  HA32  CA3  N3    112.53  3.000
 CR0  HA31  CA3  N3    108.65  3.000
 CR0  C3    CA3  N3    110.82  3.000
 CR0  H3    C3   O3    121.90  3.000
 CR0  H3    C3   CA3   114.48  3.000
 CR0  O3    C3   CA3   123.52  3.000
 CR0  HB22  CB2  HB21  104.90  3.000
 CR0  HB22  CB2  CG2   110.10  3.000
 CR0  HB21  CB2  CG2   110.43  3.000
 CR0  HB22  CB2  CA2   106.57  3.000
 CR0  HB21  CB2  CA2   108.68  3.000
 CR0  CG2   CB2  CA2   115.55  3.000
 CR0  HG2   CG2  CD2   108.35  3.000
 CR0  HG2   CG2  CD1   108.36  3.000
 CR0  CD2   CG2  CD1   110.70  3.000
 CR0  HG2   CG2  CB2   107.92  3.000
 CR0  CD2   CG2  CB2   111.73  3.000
 CR0  CD1   CG2  CB2   109.67  3.000
 CR0  HD13  CD1  HD12  107.62  3.000
 CR0  HD13  CD1  HD11  107.61  3.000
 CR0  HD12  CD1  HD11  107.82  3.000
 CR0  HD13  CD1  CG2   111.09  3.000
 CR0  HD12  CD1  CG2   111.49  3.000
 CR0  HD11  CD1  CG2   111.03  3.000
 CR0  HD23  CD2  HD22  107.72  3.000
 CR0  HD23  CD2  HD21  107.49  3.000
 CR0  HD22  CD2  HD21  107.98  3.000
 CR0  HD23  CD2  CG2   110.77  3.000
 CR0  HD22  CD2  CG2   111.87  3.000
 CR0  HD21  CD2  CG2   110.84  3.000
 CR0  HE1   OE1  C1    109.44  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
 CR0  CONST_01  CA2   C2   N3   C1      0.00   0.0  0
 CR0  CONST_02  O2    C2   N3   C1    180.00   0.0  0
 CR0  CONST_03  CA3   N3   C2   CA2   180.00   0.0  0
 CR0  CONST_04  CA3   N3   C2   O2      0.00   0.0  0
 CR0  Var_01    C2    CA2  N2   C1      4.66  30.0  1
 CR0  Var_02    N3    C2   CA2  N2      4.28  30.0  1
 CR0  Var_03    C3    CA3  N3   C1    145.28  30.0  3
 CR0  Var_04    CG2   CB2  CA2  N2     -5.82  30.0  3
 CR0  Var_05    O3    C3   CA3  N3    150.72  30.0  3
 CR0  Var_06    CD1   CG2  CB2  CA2   167.38  30.0  3
 CR0  Var_07    HD11  CD1  CG2  CB2  -178.74  30.0  3
 CR0  Var_08    HD21  CD2  CG2  CB2   -60.34  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
 CR0  chir_01  CA1  N1   CB1  C1   negativ
 CR0  chir_02  CB1  OG1  CA1  CG1  negativ
 CR0  chir_03  C1   N3   N2   CA1  positiv

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
 CR0  plan-1  C1   0.020
 CR0  plan-1  N3   0.020
 CR0  plan-1  C2   0.020
 CR0  plan-1  O2   0.020
 CR0  plan-1  CA2  0.020
 CR0  plan-1  CA3  0.020
 CR0  plan-2  CA3  0.020
 CR0  plan-2  C3   0.020
 CR0  plan-2  O3   0.020
 CR0  plan-2  H3   0.020

