# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:10:22 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: [(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-imidazol-4-ylmethylidene)-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/c2c[nH]cn2)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
 CRG  CRG  '[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(1H-imidazol-4-ylmethylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid'  L-peptide  36  21  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CRG
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
 CRG  N1    N  NH2   0  -0.782  -0.5134  -2.7583  -1.5933
 CRG  CA1   C  CH1   0  -0.242  -1.3748  -1.7987  -0.9400
 CRG  CB1   C  CH1   0   0.049  -2.0353  -2.2745   0.3737
 CRG  CG1   C  CH3   0  -0.706  -2.9376  -3.4753   0.1430
 CRG  OG1   O  OH1   0  -0.662  -0.9933  -2.5550   1.2784
 CRG  C1    C  CR5   0   0.553  -0.5940  -0.5481  -0.6724
 CRG  N2    N  N     0  -0.443   0.6799  -0.5152  -0.5134
 CRG  N3    N  NR5   0  -0.564  -1.2009   0.6912  -0.5394
 CRG  C2    C  CR5   0   0.533  -0.2200   1.6198  -0.2611
 CRG  O2    O  O     0  -0.455  -0.4054   2.8096  -0.0981
 CRG  CA2   C  CR5   0   0.087   1.0102   0.8064  -0.2408
 CRG  CA3   C  CH2   0  -0.463  -2.5759   1.0611  -0.6802
 CRG  C3    C  C     0   0.551  -3.2088   1.3863   0.6571
 CRG  O3    O  O     0  -0.425  -2.6889   1.1895   1.7221
 CRG  CB2   C  C1    0  -0.409   2.2215   1.3359   0.0223
 CRG  CG2   C  CR5   0   0.136   3.4949   0.6887   0.1040
 CRG  CD2   C  CR15  0  -0.048   4.6830   1.3396   0.3729
 CRG  CE1   C  CR15  0   0.094   5.0166  -0.8014   0.1026
 CRG  ND1   N  N     0  -0.428   3.7339  -0.6532  -0.0607
 CRG  NE2   N  NR15  0  -0.564   5.6304   0.3784   0.3659
 CRG  OXT   O  OH1   0  -0.586  -4.4148   1.9026   0.4886
 CRG  HN11  H  HNH2  0   0.350   0.2394  -3.0280  -0.9733
 CRG  HN12  H  HNH2  0   0.358  -1.0365  -3.5976  -1.8052
 CRG  HA1   H  HCH1  0   0.272  -2.1899  -1.5637  -1.6338
 CRG  HB1   H  HCH1  0   0.206  -2.6609  -1.4553   0.7534
 CRG  HG11  H  HCH3  0   0.246  -3.4350  -3.7650   1.0702
 CRG  HG12  H  HCH3  0   0.235  -3.7158  -3.2436  -0.5853
 CRG  HG13  H  HCH3  0   0.227  -2.3767  -4.3396  -0.2155
 CRG  HG1O  H  HOH1  0   0.455  -1.3782  -2.9124   2.0847
 CRG  HA31  H  HCH2  0   0.320  -2.6644   1.9245  -1.3431
 CRG  HA32  H  HCH2  0   0.321  -3.1416   0.2578  -1.1544
 CRG  HB2   H  H     0   0.276   2.2390   2.4056   0.2034
 CRG  HD2   H  HCR5  0   0.304   4.9038   2.3776   0.5578
 CRG  HE1   H  HCR5  0   0.285   5.5617  -1.7308   0.0451
 CRG  HE2   H  HNR5  0   0.431   6.6168   0.5126   0.5261
 CRG  HXT   H  HOH1  0   0.489  -4.8258   2.0892   1.3463

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
 CRG  N1   CA1   single    1.446  0.020  1.446
 CRG  N1   HN11  single    0.890  0.020  1.040
 CRG  N1   HN12  single    0.890  0.020  1.040
 CRG  CA1  CB1   single    1.545  0.020  1.545
 CRG  CA1  C1    single    1.498  0.020  1.498
 CRG  CA1  HA1   single    0.970  0.020  1.090
 CRG  CB1  CG1   single    1.520  0.020  1.520
 CRG  CB1  OG1   single    1.408  0.020  1.408
 CRG  CB1  HB1   single    0.970  0.020  1.090
 CRG  CG1  HG11  single    0.970  0.020  1.090
 CRG  CG1  HG12  single    0.970  0.020  1.090
 CRG  CG1  HG13  single    0.970  0.020  1.090
 CRG  OG1  HG1O  single    0.850  0.020  0.980
 CRG  C1   N2    double    1.284  0.020  1.284
 CRG  C1   N3    single    1.386  0.020  1.386
 CRG  N2   CA2   single    1.389  0.020  1.389
 CRG  N3   C2    single    1.379  0.020  1.379
 CRG  N3   CA3   single    1.431  0.020  1.431
 CRG  C2   O2    double    1.215  0.020  1.215
 CRG  C2   CA2   single    1.475  0.020  1.475
 CRG  CA2  CB2   double    1.348  0.020  1.348
 CRG  CA3  C3    single    1.515  0.020  1.515
 CRG  CA3  HA31  single    0.970  0.020  1.090
 CRG  CA3  HA32  single    0.970  0.020  1.090
 CRG  C3   O3    double    1.201  0.020  1.201
 CRG  C3   OXT   single    1.323  0.020  1.323
 CRG  CB2  CG2   single    1.431  0.020  1.431
 CRG  CB2  HB2   single    0.930  0.020  1.080
 CRG  CG2  CD2   aromatic  1.381  0.020  1.381
 CRG  CG2  ND1   aromatic  1.373  0.020  1.373
 CRG  CD2  NE2   aromatic  1.350  0.020  1.350
 CRG  CD2  HD2   single    0.930  0.020  1.080
 CRG  CE1  ND1   aromatic  1.302  0.020  1.302
 CRG  CE1  NE2   aromatic  1.356  0.020  1.356
 CRG  CE1  HE1   single    0.930  0.020  1.080
 CRG  NE2  HE2   single    0.860  0.020  1.020
 CRG  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
 CRG  HN12  N1   HN11  106.97  3.000
 CRG  HN12  N1   CA1   109.71  3.000
 CRG  HN11  N1   CA1   110.08  3.000
 CRG  HA1   CA1  C1    108.76  3.000
 CRG  HA1   CA1  CB1   106.64  3.000
 CRG  C1    CA1  CB1   109.14  3.000
 CRG  HA1   CA1  N1    107.42  3.000
 CRG  C1    CA1  N1    108.92  3.000
 CRG  CB1   CA1  N1    115.75  3.000
 CRG  HB1   CB1  OG1   110.36  3.000
 CRG  HB1   CB1  CG1   107.67  3.000
 CRG  OG1   CB1  CG1   112.30  3.000
 CRG  HB1   CB1  CA1   107.92  3.000
 CRG  OG1   CB1  CA1   106.93  3.000
 CRG  CG1   CB1  CA1   111.59  3.000
 CRG  HG13  CG1  HG12  108.40  3.000
 CRG  HG13  CG1  HG11  107.65  3.000
 CRG  HG12  CG1  HG11  107.37  3.000
 CRG  HG13  CG1  CB1   111.76  3.000
 CRG  HG12  CG1  CB1   110.92  3.000
 CRG  HG11  CG1  CB1   110.57  3.000
 CRG  HG1O  OG1  CB1   108.44  3.000
 CRG  N3    C1   N2    113.55  3.000
 CRG  N3    C1   CA1   122.35  3.000
 CRG  N2    C1   CA1   124.08  3.000
 CRG  CA2   N2   C1    106.53  3.000
 CRG  CA3   N3   C2    121.96  3.000
 CRG  CA3   N3   C1    129.97  3.000
 CRG  C2    N3   C1    108.06  3.000
 CRG  CA2   C2   O2    131.72  3.000
 CRG  CA2   C2   N3    102.98  3.000
 CRG  O2    C2   N3    125.30  3.000
 CRG  CB2   CA2  C2    122.38  3.000
 CRG  CB2   CA2  N2    128.73  3.000
 CRG  C2    CA2  N2    108.89  3.000
 CRG  HA32  CA3  HA31  106.04  3.000
 CRG  HA32  CA3  C3    108.97  3.000
 CRG  HA31  CA3  C3    109.41  3.000
 CRG  HA32  CA3  N3    110.53  3.000
 CRG  HA31  CA3  N3    110.00  3.000
 CRG  C3    CA3  N3    111.72  3.000
 CRG  OXT   C3   O3    124.86  3.000
 CRG  OXT   C3   CA3   110.63  3.000
 CRG  O3    C3   CA3   124.51  3.000
 CRG  HB2   CB2  CG2   114.96  3.000
 CRG  HB2   CB2  CA2   115.75  3.000
 CRG  CG2   CB2  CA2   129.29  3.000
 CRG  ND1   CG2  CD2   109.53  3.000
 CRG  ND1   CG2  CB2   126.17  3.000
 CRG  CD2   CG2  CB2   124.31  3.000
 CRG  HD2   CD2  NE2   122.90  3.000
 CRG  HD2   CD2  CG2   131.59  3.000
 CRG  NE2   CD2  CG2   105.50  3.000
 CRG  HE1   CE1  NE2   122.09  3.000
 CRG  HE1   CE1  ND1   126.11  3.000
 CRG  NE2   CE1  ND1   111.80  3.000
 CRG  CE1   ND1  CG2   105.53  3.000
 CRG  HE2   NE2  CE1   126.13  3.000
 CRG  HE2   NE2  CD2   126.23  3.000
 CRG  CE1   NE2  CD2   107.64  3.000
 CRG  HXT   OXT  C3    110.43  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
 CRG  CONST_01  CE1  NE2  CD2  CG2    0.00   0.0  0
 CRG  CONST_02  NE2  CE1  ND1  CG2    0.00   0.0  0
 CRG  CONST_03  CE1  ND1  CG2  CD2    0.00   0.0  0
 CRG  CONST_04  ND1  CE1  NE2  CD2    0.00   0.0  0
 CRG  CONST_05  NE2  CD2  CG2  ND1    0.00   0.0  0
 CRG  CONST_06  C2   CA2  N2   C1     0.00   0.0  0
 CRG  CONST_07  CA2  C2   N3   C1     0.00   0.0  0
 CRG  CONST_08  C2   N3   C1   N2     0.00   0.0  0
 CRG  CONST_09  N3   C2   CA2  N2     0.00   0.0  0
 CRG  CONST_10  CA2  N2   C1   N3     0.00   0.0  0
 CRG  CONST_11  NE2  CD2  CG2  CB2  180.00   0.0  0
 CRG  CONST_12  CE1  ND1  CG2  CB2  180.00   0.0  0
 CRG  CONST_13  CA2  N2   C1   CA1  180.00   0.0  0
 CRG  CONST_14  C2   N3   C1   CA1  180.00   0.0  0
 CRG  CONST_15  O2   C2   N3   C1   180.00   0.0  0
 CRG  CONST_16  CA3  N3   C1   N2   180.00   0.0  0
 CRG  CONST_17  CA3  N3   C2   CA2  180.00   0.0  0
 CRG  CONST_18  HE2  NE2  CD2  CG2  180.00   0.0  0
 CRG  CONST_19  HE1  CE1  ND1  CG2  180.00   0.0  0
 CRG  CONST_20  HD2  CD2  NE2  CE1  180.00   0.0  0
 CRG  CONST_21  CA3  N3   C1   CA1    0.00   0.0  0
 CRG  CONST_22  CA3  N3   C2   O2     0.00   0.0  0
 CRG  CONST_23  HXT  OXT  C3   CA3  180.00   0.0  0
 CRG  Var_01    CG2  CB2  CA2  N2    -0.53  30.0  2
 CRG  Var_02    CD2  CG2  CB2  CA2  179.49  30.0  2
 CRG  Var_03    C3   CA3  N3   C1   108.15  30.0  3
 CRG  Var_04    O3   C3   CA3  N3    -9.39  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
 CRG  chir_01  CA1  N1   CB1  C1   negativ
 CRG  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
 CRG  plan-1  CA1  0.020
 CRG  plan-1  C1   0.020
 CRG  plan-1  N2   0.020
 CRG  plan-1  N3   0.020
 CRG  plan-1  C2   0.020
 CRG  plan-1  O2   0.020
 CRG  plan-1  CA2  0.020
 CRG  plan-1  CA3  0.020
 CRG  plan-1  CB2  0.020
 CRG  plan-2  CB2  0.020
 CRG  plan-2  CG2  0.020
 CRG  plan-2  CD2  0.020
 CRG  plan-2  CE1  0.020
 CRG  plan-2  ND1  0.020
 CRG  plan-2  NE2  0.020
 CRG  plan-2  HD2  0.020
 CRG  plan-2  HE1  0.020
 CRG  plan-2  HE2  0.020
 CRG  plan-3  CA3  0.020
 CRG  plan-3  C3   0.020
 CRG  plan-3  O3   0.020
 CRG  plan-3  OXT  0.020
 CRG  plan-3  HXT  0.020

