# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 11:27:19 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 2-[(4~{E})-2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]cn1)C2=NC(=C/c3ccc(O)cc3)/C(=O)N2CC(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
 7R0  7R0  "2-[(4E)-2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid"  L-peptide  42  26  .  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 (side chain)
;

data_comp_7R0
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
 7R0  CZ1  C  CR6    0   0.361   2.2209  -11.5952  -33.2058
 7R0  CE1  C  CR16   0  -0.358   0.8693  -11.9396  -33.2474
 7R0  CE2  C  CR16   0  -0.330   2.7976  -10.9659  -34.3095
 7R0  CD2  C  CR16   0  -0.289   2.0267  -10.6933  -35.4200
 7R0  CD1  C  CR16   0  -0.326   0.1063  -11.6600  -34.3640
 7R0  CG2  C  CR6    0   0.102   0.6626  -11.0265  -35.4843
 7R0  CB2  C  C1     0  -0.374  -0.0313  -10.6836  -36.7067
 7R0  CA2  C  CR5    0   0.107  -1.3070  -10.7976  -37.1439
 7R0  C1H  C  CR15   0   0.081  -5.0891  -10.4121  -43.7911
 7R0  OH   O  OH1    0  -0.617   3.0017  -11.8416  -32.1443
 7R0  N2H  N  NR15   0  -0.563  -4.5050   -9.2463  -44.1233
 7R0  C2   C  CR5    0   0.516  -2.5317  -11.3463  -36.5143
 7R0  N3   N  NR5    0  -0.533  -3.5043  -11.1155  -37.4538
 7R0  C1   C  CR5    0   0.562  -2.9055  -10.5765  -38.5740
 7R0  N2   N  N      0  -0.491  -1.6474  -10.3548  -38.4252
 7R0  CB1  C  CH2    0  -0.516  -2.8325  -10.2194  -41.0425
 7R0  CG1  C  CR5    0   0.173  -3.6288  -10.0105  -42.2832
 7R0  N1H  N  N      0  -0.462  -4.5847  -10.9036  -42.6876
 7R0  C2H  C  CR15   0  -0.141  -3.5666   -8.9716  -43.1690
 7R0  O2   O  O      0  -0.453  -2.7185  -11.8942  -35.4419
 7R0  N    N  NH2    0  -0.775  -4.3234   -8.8767  -39.6256
 7R0  CA1  C  CH1    0  -0.215  -3.7040  -10.1852  -39.7857
 7R0  C    C  C      0   0.420  -4.8762  -13.0873  -38.1144
 7R0  CA3  C  CH2    0  -0.489  -4.8114  -11.7167  -37.3923
 7R0  O    O  O      0  -0.598  -5.9337  -13.7147  -37.9375
 7R0  OXY  O  OC    -1  -0.586  -3.8883  -13.4046  -38.7983
 7R0  H7   H  HCH2   0   0.245  -2.3252  -11.1866  -41.0851
 7R0  H9   H  HCR5   0   0.278  -2.9546   -8.0858  -43.1976
 7R0  H4   H  HNH2   0   0.355  -4.9837   -8.8828  -38.8583
 7R0  H2   H  HCH2   0   0.268  -5.0831  -11.8301  -36.3431
 7R0  H19  H  HCR6   0   0.273   0.4094  -12.4314  -32.3973
 7R0  H17  H  HCR6   0   0.267   3.8458  -10.6956  -34.2902
 7R0  H16  H  HCR6   0   0.262   2.4923  -10.2047  -36.2678
 7R0  H18  H  HCR6   0   0.297  -0.9355  -11.9395  -34.3653
 7R0  H14  H  H      0   0.263   0.6152  -10.2222  -37.4484
 7R0  H20  H  HOH1   0   0.478   2.5035  -12.2850  -31.4472
 7R0  H8   H  HCH2   0   0.245  -2.0499   -9.4612  -40.9697
 7R0  H5   H  HNH2   0   0.344  -3.6172   -8.1882  -39.3928
 7R0  H3   H  HCH1   0   0.266  -4.5034  -10.9156  -39.9229
 7R0  H1   H  HCH2   0   0.268  -5.5503  -11.0381  -37.8242
 7R0  H12  H  HCR5   0   0.272  -5.8709  -10.8586  -44.3865
 7R0  H10  H  HNR5   0   0.416  -4.7196   -8.6823  -44.9301

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
 7R0  N2H  C1H  aromatic  1.346  0.020  1.346
 7R0  N2H  C2H  aromatic  1.366  0.020  1.366
 7R0  C1H  N1H  aromatic  1.309  0.020  1.309
 7R0  C2H  CG1  aromatic  1.367  0.020  1.367
 7R0  N1H  CG1  aromatic  1.369  0.020  1.369
 7R0  CG1  CB1  single    1.489  0.020  1.489
 7R0  CB1  CA1  single    1.530  0.020  1.530
 7R0  CA1  N    single    1.456  0.020  1.456
 7R0  CA1  C1   single    1.503  0.020  1.503
 7R0  C1   N2   double    1.286  0.020  1.286
 7R0  C1   N3   single    1.380  0.020  1.380
 7R0  N2   CA2  single    1.398  0.020  1.398
 7R0  N3   CA3  single    1.440  0.020  1.440
 7R0  N3   C2   single    1.372  0.020  1.372
 7R0  CA2  CB2  double    1.353  0.020  1.353
 7R0  CA2  C2   single    1.482  0.020  1.482
 7R0  CA3  C    single    1.550  0.020  1.550
 7R0  CB2  CG2  single    1.447  0.020  1.447
 7R0  C    O    deloc     1.242  0.020  1.242
 7R0  C2   O2   double    1.219  0.020  1.219
 7R0  CG2  CD2  aromatic  1.406  0.020  1.406
 7R0  CG2  CD1  aromatic  1.402  0.020  1.402
 7R0  CD2  CE2  aromatic  1.379  0.020  1.379
 7R0  CD1  CE1  aromatic  1.381  0.020  1.381
 7R0  CE2  CZ1  aromatic  1.395  0.020  1.395
 7R0  CE1  CZ1  aromatic  1.395  0.020  1.395
 7R0  CZ1  OH   single    1.341  0.020  1.341
 7R0  C    OXY  deloc     1.243  0.020  1.243
 7R0  C1H  H12  single    0.930  0.020  1.080
 7R0  N2H  H10  single    0.860  0.020  1.020
 7R0  CB1  H7   single    0.970  0.020  1.090
 7R0  C2H  H9   single    0.930  0.020  1.080
 7R0  N    H4   single    0.890  0.020  1.040
 7R0  CA3  H2   single    0.970  0.020  1.090
 7R0  CE1  H19  single    0.930  0.020  1.080
 7R0  CE2  H17  single    0.930  0.020  1.080
 7R0  CD2  H16  single    0.930  0.020  1.080
 7R0  CD1  H18  single    0.930  0.020  1.080
 7R0  CB2  H14  single    0.930  0.020  1.080
 7R0  OH   H20  single    0.850  0.020  0.980
 7R0  CB1  H8   single    0.970  0.020  1.090
 7R0  N    H5   single    0.890  0.020  1.040
 7R0  CA1  H3   single    0.970  0.020  1.090
 7R0  CA3  H1   single    0.970  0.020  1.090

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
 7R0  OH   CZ1  CE2  117.94  3.000
 7R0  OH   CZ1  CE1  122.85  3.000
 7R0  CE2  CZ1  CE1  119.22  3.000
 7R0  H19  CE1  CD1  119.43  3.000
 7R0  H19  CE1  CZ1  119.96  3.000
 7R0  CD1  CE1  CZ1  120.61  3.000
 7R0  H17  CE2  CD2  120.41  3.000
 7R0  H17  CE2  CZ1  119.91  3.000
 7R0  CD2  CE2  CZ1  119.68  3.000
 7R0  H16  CD2  CG2  119.21  3.000
 7R0  H16  CD2  CE2  118.62  3.000
 7R0  CG2  CD2  CE2  122.17  3.000
 7R0  H18  CD1  CG2  119.96  3.000
 7R0  H18  CD1  CE1  118.82  3.000
 7R0  CG2  CD1  CE1  121.22  3.000
 7R0  CB2  CG2  CD1  126.29  3.000
 7R0  CD1  CG2  CD2  117.10  3.000
 7R0  CB2  CG2  CD2  116.61  3.000
 7R0  H14  CB2  CA2  112.08  3.000
 7R0  H14  CB2  CG2  113.08  3.000
 7R0  CA2  CB2  CG2  134.84  3.000
 7R0  N2   CA2  C2   107.79  3.000
 7R0  C2   CA2  CB2  132.28  3.000
 7R0  N2   CA2  CB2  119.93  3.000
 7R0  H12  C1H  N1H  126.07  3.000
 7R0  H12  C1H  N2H  122.45  3.000
 7R0  N1H  C1H  N2H  111.48  3.000
 7R0  H20  OH   CZ1  110.85  3.000
 7R0  H10  N2H  C2H  126.37  3.000
 7R0  H10  N2H  C1H  126.18  3.000
 7R0  C2H  N2H  C1H  107.45  3.000
 7R0  O2   C2   N3   124.72  3.000
 7R0  O2   C2   CA2  131.82  3.000
 7R0  N3   C2   CA2  103.45  3.000
 7R0  CA3  N3   C1   126.27  3.000
 7R0  CA3  N3   C2   122.96  3.000
 7R0  C1   N3   C2   108.30  3.000
 7R0  CA1  C1   N2   124.62  3.000
 7R0  N2   C1   N3   113.45  3.000
 7R0  CA1  C1   N3   121.71  3.000
 7R0  C1   N2   CA2  106.84  3.000
 7R0  H8   CB1  H7   106.52  3.000
 7R0  H8   CB1  CA1  109.75  3.000
 7R0  H7   CB1  CA1  108.43  3.000
 7R0  H8   CB1  CG1  109.96  3.000
 7R0  H7   CB1  CG1  109.87  3.000
 7R0  CA1  CB1  CG1  112.13  3.000
 7R0  C2H  CG1  N1H  109.64  3.000
 7R0  N1H  CG1  CB1  121.87  3.000
 7R0  C2H  CG1  CB1  128.49  3.000
 7R0  CG1  N1H  C1H  105.85  3.000
 7R0  H9   C2H  CG1  131.93  3.000
 7R0  H9   C2H  N2H  122.49  3.000
 7R0  CG1  C2H  N2H  105.58  3.000
 7R0  H5   N    H4   106.52  3.000
 7R0  H5   N    CA1  109.83  3.000
 7R0  H4   N    CA1  110.81  3.000
 7R0  H3   CA1  N    107.67  3.000
 7R0  H3   CA1  CB1  107.40  3.000
 7R0  N    CA1  CB1  110.65  3.000
 7R0  H3   CA1  C1   108.44  3.000
 7R0  N    CA1  C1   111.79  3.000
 7R0  CB1  CA1  C1   110.72  3.000
 7R0  OXY  C    O    128.77  3.000
 7R0  OXY  C    CA3  116.66  3.000
 7R0  O    C    CA3  114.56  3.000
 7R0  H1   CA3  H2   106.06  3.000
 7R0  H1   CA3  C    109.68  3.000
 7R0  H2   CA3  C    110.24  3.000
 7R0  H1   CA3  N3   109.74  3.000
 7R0  H2   CA3  N3   108.11  3.000
 7R0  C    CA3  N3   112.78  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
 7R0  CONST_01  CG2  CD2  CE2  CZ1     0.00   0.0  0
 7R0  CONST_02  CG2  CD1  CE1  CZ1     0.00   0.0  0
 7R0  CONST_03  CD2  CG2  CD1  CE1     0.00   0.0  0
 7R0  CONST_04  CD2  CE2  CZ1  CE1     0.00   0.0  0
 7R0  CONST_05  CD1  CG2  CD2  CE2     0.00   0.0  0
 7R0  CONST_06  CD1  CE1  CZ1  CE2     0.00   0.0  0
 7R0  CONST_07  CG1  C2H  N2H  C1H     0.00   0.0  0
 7R0  CONST_08  C2H  CG1  N1H  C1H     0.00   0.0  0
 7R0  CONST_09  CG1  N1H  C1H  N2H     0.00   0.0  0
 7R0  CONST_10  N1H  CG1  C2H  N2H     0.00   0.0  0
 7R0  CONST_11  C2H  N2H  C1H  N1H     0.00   0.0  0
 7R0  CONST_12  N3   C1   N2   CA2     0.00   0.0  0
 7R0  CONST_13  C1   N3   C2   CA2     0.00   0.0  0
 7R0  CONST_14  N2   C1   N3   C2      0.00   0.0  0
 7R0  CONST_15  C1   N2   CA2  C2      0.00   0.0  0
 7R0  CONST_16  N2   CA2  C2   N3      0.00   0.0  0
 7R0  CONST_17  CB2  CG2  CD1  CE1   180.00   0.0  0
 7R0  CONST_18  CB2  CG2  CD2  CE2   180.00   0.0  0
 7R0  CONST_19  OH   CZ1  CE2  CD2   180.00   0.0  0
 7R0  CONST_20  OH   CZ1  CE1  CD1   180.00   0.0  0
 7R0  CONST_21  CB1  CG1  N1H  C1H   180.00   0.0  0
 7R0  CONST_22  CB1  CG1  C2H  N2H   180.00   0.0  0
 7R0  CONST_23  N2   CA2  CB2  CG2   180.00   0.0  0
 7R0  CONST_24  C2   CA2  CB2  CG2     0.00   0.0  0
 7R0  CONST_25  CA1  C1   N2   CA2   180.00   0.0  0
 7R0  CONST_26  CA3  N3   C2   CA2   180.00   0.0  0
 7R0  CONST_27  CA1  C1   N3   C2    180.00   0.0  0
 7R0  CONST_28  O2   C2   N3   C1    180.00   0.0  0
 7R0  CONST_29  CA3  N3   C1   N2    180.00   0.0  0
 7R0  CONST_30  H16  CD2  CE2  CZ1   180.00   0.0  0
 7R0  CONST_31  H18  CD1  CE1  CZ1   180.00   0.0  0
 7R0  CONST_32  H17  CE2  CZ1  CE1   180.00   0.0  0
 7R0  CONST_33  H19  CE1  CZ1  CE2   180.00   0.0  0
 7R0  CONST_34  H18  CD1  CG2  CD2   180.00   0.0  0
 7R0  CONST_35  H16  CD2  CG2  CD1   180.00   0.0  0
 7R0  CONST_36  H17  CE2  CD2  CG2   180.00   0.0  0
 7R0  CONST_37  H19  CE1  CD1  CG2   180.00   0.0  0
 7R0  CONST_38  H9   C2H  N2H  C1H   180.00   0.0  0
 7R0  CONST_39  H10  N2H  C2H  CG1   180.00   0.0  0
 7R0  CONST_40  H12  C1H  N1H  CG1   180.00   0.0  0
 7R0  CONST_41  H10  N2H  C1H  N1H   180.00   0.0  0
 7R0  CONST_42  H9   C2H  CG1  N1H   180.00   0.0  0
 7R0  CONST_43  H12  C1H  N2H  C2H   180.00   0.0  0
 7R0  CONST_44  CA3  N3   C2   O2      0.00   0.0  0
 7R0  CONST_46  H14  CB2  CA2  C2    180.00   0.0  0
 7R0  CONST_47  H14  CB2  CA2  N2      0.00   0.0  0
 7R0  Var_01    CA2  CB2  CG2  CD2  -178.12  30.0  2
 7R0  Var_02    CA2  CB2  CG2  CD1     2.06  30.0  2
 7R0  Var_03    C    CA3  N3   C2    -89.20  30.0  3
 7R0  Var_04    C    CA3  N3   C1     70.86  30.0  3
 7R0  Var_05    CA1  CB1  CG1  N1H   -64.44  30.0  2
 7R0  Var_06    CA1  CB1  CG1  C2H   115.05  30.0  2
 7R0  Var_07    H14  CB2  CG2  CD2     1.48  30.0  2
 7R0  Var_08    H14  CB2  CG2  CD1  -178.34  30.0  2
 7R0  Var_09    H2   CA3  N3   C2     32.95  30.0  3
 7R0  Var_10    H1   CA3  N3   C2    148.20  30.0  3
 7R0  Var_11    H2   CA3  N3   C1   -166.98  30.0  3
 7R0  Var_12    H1   CA3  N3   C1    -51.73  30.0  3
 7R0  Var_13    H7   CB1  CG1  N1H    56.22  30.0  2
 7R0  Var_14    H8   CB1  CG1  N1H   173.15  30.0  2
 7R0  Var_15    H7   CB1  CG1  C2H  -124.29  30.0  2
 7R0  Var_16    H8   CB1  CG1  C2H    -7.35  30.0  2
 7R0  Var_17    O    C    CA3  N3    171.18  30.0  3
 7R0  Var_18    OXY  C    CA3  N3     -9.71  30.0  3
 7R0  Var_19    H2   CA3  C    O      50.24  30.0  2
 7R0  Var_20    H1   CA3  C    O     -66.19  30.0  2
 7R0  Var_21    H2   CA3  C    OXY  -130.65  30.0  2
 7R0  Var_22    H1   CA3  C    OXY   112.92  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
 7R0  chir_01  CA1  CB1  N  C1  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
 7R0  plan-1  C1H  0.020
 7R0  plan-1  N2H  0.020
 7R0  plan-1  CB1  0.020
 7R0  plan-1  CG1  0.020
 7R0  plan-1  N1H  0.020
 7R0  plan-1  C2H  0.020
 7R0  plan-1  H9   0.020
 7R0  plan-1  H12  0.020
 7R0  plan-1  H10  0.020
 7R0  plan-2  CG2  0.020
 7R0  plan-2  CB2  0.020
 7R0  plan-2  CA2  0.020
 7R0  plan-2  C2   0.020
 7R0  plan-2  N3   0.020
 7R0  plan-2  C1   0.020
 7R0  plan-2  N2   0.020
 7R0  plan-2  O2   0.020
 7R0  plan-2  CA1  0.020
 7R0  plan-2  CA3  0.020
 7R0  plan-2  H14  0.020
 7R0  plan-3  CZ1  0.020
 7R0  plan-3  CE1  0.020
 7R0  plan-3  CE2  0.020
 7R0  plan-3  CD2  0.020
 7R0  plan-3  CD1  0.020
 7R0  plan-3  CG2  0.020
 7R0  plan-3  CB2  0.020
 7R0  plan-3  OH   0.020
 7R0  plan-3  H19  0.020
 7R0  plan-3  H17  0.020
 7R0  plan-3  H16  0.020
 7R0  plan-3  H18  0.020
 7R0  plan-4  C    0.020
 7R0  plan-4  CA3  0.020
 7R0  plan-4  O    0.020
 7R0  plan-4  OXY  0.020

