# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 01:48:14 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  35  21  .  2022-07-24  2022-07-24
;
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  -0.785  -0.5736  -2.6702  -1.6620
 CRG  CA1   C  CH1    0  -0.240  -1.3954  -1.7284  -0.9309
 CRG  CB1   C  CH1    0   0.040  -1.9888  -2.2463   0.3980
 CRG  CG1   C  CH3    0  -0.710  -2.9248  -3.4218   0.1670
 CRG  OG1   O  OH1    0  -0.665  -0.9062  -2.5888   1.2347
 CRG  C1    C  CR5    0   0.550  -0.5945  -0.4870  -0.6748
 CRG  N2    N  N      0  -0.452   0.6765  -0.4949  -0.4676
 CRG  N3    N  NR5    0  -0.541  -1.1651   0.7704  -0.6428
 CRG  C2    C  CR5    0   0.522  -0.1751   1.6723  -0.3380
 CRG  O2    O  O      0  -0.466  -0.3144   2.8749  -0.2116
 CRG  CA2   C  CR5    0   0.086   1.0356   0.8270  -0.2457
 CRG  CA3   C  CH2    0  -0.476  -2.5506   1.1453  -0.7545
 CRG  C3    C  C      0   0.421  -3.2864   1.2746   0.5985
 CRG  O3    O  O      0  -0.587  -2.6322   1.0561   1.6294
 CRG  CB2   C  C1     0  -0.419   2.2556   1.3405   0.0038
 CRG  CG2   C  CR5    0   0.136   3.5165   0.6689   0.1177
 CRG  CD2   C  CR15   0  -0.056   4.7188   1.3045   0.3556
 CRG  CE1   C  CR15   0   0.091   5.0067  -0.8523   0.1755
 CRG  ND1   N  N      0  -0.428   3.7262  -0.6834   0.0096
 CRG  NE2   N  NR15   0  -0.564   5.6465   0.3227   0.3886
 CRG  OXT   O  OC    -1  -0.612  -4.4842   1.5986   0.4986
 CRG  HN11  H  HNH2   0   0.348   0.2228  -2.9382  -1.0979
 CRG  HN12  H  HNH2   0   0.354  -1.1021  -3.5139  -1.8420
 CRG  HA1   H  HCH1   0   0.265  -2.2473  -1.4675  -1.5669
 CRG  HB1   H  HCH1   0   0.219  -2.5700  -1.4302   0.8446
 CRG  HG11  H  HCH3   0   0.244  -3.3606  -3.7583   1.1095
 CRG  HG12  H  HCH3   0   0.233  -3.7494  -3.1402  -0.4893
 CRG  HG13  H  HCH3   0   0.224  -2.4070  -4.2726  -0.2786
 CRG  HG1O  H  HOH1   0   0.452  -1.2586  -3.0115   2.0238
 CRG  HA31  H  HCH2   0   0.269  -2.5972   2.1049  -1.2733
 CRG  HA32  H  HCH2   0   0.266  -3.0701   0.4336  -1.3974
 CRG  HB2   H  H      0   0.269   2.2963   2.4164   0.1392
 CRG  HD2   H  HCR5   0   0.302   4.9619   2.3439   0.5000
 CRG  HE1   H  HCR5   0   0.283   5.5314  -1.7950   0.1550
 CRG  HE2   H  HNR5   0   0.429   6.6375   0.4433   0.5294

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    1.448  0.020  1.448
 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    1.499  0.020  1.499
 CRG  CA1  HA1   single    0.970  0.020  1.090
 CRG  CB1  CG1   single    1.520  0.020  1.520
 CRG  CB1  OG1   single    1.410  0.020  1.410
 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    1.288  0.020  1.288
 CRG  C1   N3    single    1.381  0.020  1.381
 CRG  N2   CA2   single    1.388  0.020  1.388
 CRG  N3   C2    single    1.373  0.020  1.373
 CRG  N3   CA3   single    1.440  0.020  1.440
 CRG  C2   O2    double    1.217  0.020  1.217
 CRG  C2   CA2   single    1.479  0.020  1.479
 CRG  CA2  CB2   double    1.347  0.020  1.347
 CRG  CA3  C3    single    1.546  0.020  1.546
 CRG  CA3  HA31  single    0.970  0.020  1.090
 CRG  CA3  HA32  single    0.970  0.020  1.090
 CRG  C3   O3    deloc     1.240  0.020  1.240
 CRG  C3   OXT   deloc     1.245  0.020  1.245
 CRG  CB2  CG2   single    1.433  0.020  1.433
 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  1.351  0.020  1.351
 CRG  CD2  HD2   single    0.930  0.020  1.080
 CRG  CE1  ND1   aromatic  1.302  0.020  1.302
 CRG  CE1  NE2   aromatic  1.355  0.020  1.355
 CRG  CE1  HE1   single    0.930  0.020  1.080
 CRG  NE2  HE2   single    0.860  0.020  1.020

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  106.82  3.000
 CRG  HN12  N1   CA1   109.62  3.000
 CRG  HN11  N1   CA1   109.71  3.000
 CRG  HA1   CA1  C1    108.52  3.000
 CRG  HA1   CA1  CB1   106.30  3.000
 CRG  C1    CA1  CB1   109.63  3.000
 CRG  HA1   CA1  N1    107.65  3.000
 CRG  C1    CA1  N1    108.76  3.000
 CRG  CB1   CA1  N1    115.74  3.000
 CRG  HB1   CB1  OG1   110.23  3.000
 CRG  HB1   CB1  CG1   108.12  3.000
 CRG  OG1   CB1  CG1   112.02  3.000
 CRG  HB1   CB1  CA1   107.71  3.000
 CRG  OG1   CB1  CA1   107.27  3.000
 CRG  CG1   CB1  CA1   111.41  3.000
 CRG  HG13  CG1  HG12  108.32  3.000
 CRG  HG13  CG1  HG11  107.57  3.000
 CRG  HG12  CG1  HG11  107.30  3.000
 CRG  HG13  CG1  CB1   111.89  3.000
 CRG  HG12  CG1  CB1   110.93  3.000
 CRG  HG11  CG1  CB1   110.66  3.000
 CRG  HG1O  OG1  CB1   108.19  3.000
 CRG  N3    C1   N2    114.18  3.000
 CRG  N3    C1   CA1   122.48  3.000
 CRG  N2    C1   CA1   123.34  3.000
 CRG  CA2   N2   C1    105.98  3.000
 CRG  CA3   N3   C2    122.68  3.000
 CRG  CA3   N3   C1    129.26  3.000
 CRG  C2    N3   C1    107.77  3.000
 CRG  CA2   C2   O2    130.67  3.000
 CRG  CA2   C2   N3    103.21  3.000
 CRG  O2    C2   N3    126.11  3.000
 CRG  CB2   CA2  C2    122.34  3.000
 CRG  CB2   CA2  N2    128.84  3.000
 CRG  C2    CA2  N2    108.82  3.000
 CRG  HA32  CA3  HA31  105.84  3.000
 CRG  HA32  CA3  C3    110.11  3.000
 CRG  HA31  CA3  C3    108.79  3.000
 CRG  HA32  CA3  N3    109.52  3.000
 CRG  HA31  CA3  N3    107.87  3.000
 CRG  C3    CA3  N3    114.34  3.000
 CRG  OXT   C3   O3    128.32  3.000
 CRG  OXT   C3   CA3   114.18  3.000
 CRG  O3    C3   CA3   117.50  3.000
 CRG  HB2   CB2  CG2   114.95  3.000
 CRG  HB2   CB2  CA2   115.78  3.000
 CRG  CG2   CB2  CA2   129.27  3.000
 CRG  ND1   CG2  CD2   109.52  3.000
 CRG  ND1   CG2  CB2   126.14  3.000
 CRG  CD2   CG2  CB2   124.34  3.000
 CRG  HD2   CD2  NE2   122.88  3.000
 CRG  HD2   CD2  CG2   131.60  3.000
 CRG  NE2   CD2  CG2   105.52  3.000
 CRG  HE1   CE1  NE2   122.08  3.000
 CRG  HE1   CE1  ND1   126.09  3.000
 CRG  NE2   CE1  ND1   111.83  3.000
 CRG  CE1   ND1  CG2   105.54  3.000
 CRG  HE2   NE2  CE1   126.15  3.000
 CRG  HE2   NE2  CD2   126.25  3.000
 CRG  CE1   NE2  CD2   107.59  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  Var_01    CG2  CB2  CA2  N2    -0.43  30.0  2
 CRG  Var_02    CD2  CG2  CB2  CA2  178.84  30.0  2
 CRG  Var_03    C3   CA3  N3   C1    92.63  30.0  3
 CRG  Var_04    O3   C3   CA3  N3     0.35  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

