# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:55:28 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-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)c(C)c2)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
 MFV  MFV  "{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-methylphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid"  L-peptide  42  24  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MFV
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
 MFV  N1   N  NH2    0  -0.789  -1.0030  -2.6639  -1.6027
 MFV  CA1  C  CH1    0  -0.242  -1.9713  -1.8023  -0.9582
 MFV  CB1  C  CH1    0   0.006  -2.5871  -2.3600   0.3547
 MFV  CG1  C  CH3    0  -0.696  -3.4801  -3.5585   0.0753
 MFV  OG1  O  OH1    0  -0.655  -1.5838  -2.6519   1.2997
 MFV  C1   C  CR5    0   0.575  -1.3320  -0.4802  -0.6810
 MFV  N2   N  N      0  -0.494  -0.0658  -0.3280  -0.4928
 MFV  N3   N  NR5    0  -0.542  -2.0582   0.6861  -0.5863
 MFV  C2   C  CR5    0   0.533  -1.1855   1.7035  -0.2808
 MFV  O2   O  O      0  -0.460  -1.4807   2.8726  -0.1238
 MFV  CA2  C  CR5    0   0.082   0.1274   1.0225  -0.2352
 MFV  CA3  C  CH2    0  -0.474  -3.4822   0.8880  -0.6623
 MFV  C3   C  C      0   0.421  -4.1540   1.1091   0.7127
 MFV  O3   O  O      0  -0.587  -3.4756   0.8700   1.7238
 MFV  CB2  C  C1     0  -0.393   1.2823   1.6742   0.0066
 MFV  CG2  C  CR6    0   0.149   2.6335   1.1647   0.0767
 MFV  CD1  C  CR16   0  -0.362   2.9717  -0.1915  -0.0648
 MFV  CD2  C  CR16   0  -0.305   3.6719   2.0741   0.3006
 MFV  CE1  C  CR6    0   0.040   4.2775  -0.6390   0.0110
 MFV  CE2  C  CR16   0  -0.373   4.9861   1.6538   0.3771
 MFV  CZ   C  CR6    0   0.323   5.2942   0.3039   0.2337
 MFV  OH   O  OH1    0  -0.612   6.5528  -0.1581   0.2995
 MFV  CS   C  CH3    0  -0.710   4.6144  -2.0931  -0.1371
 MFV  O1   O  OC    -1  -0.610  -5.3368   1.4896   0.6498
 MFV  H1   H  HNH2   0   0.349  -0.1697  -2.7606  -1.0378
 MFV  H2   H  HNH2   0   0.357  -1.3882  -3.5861  -1.7551
 MFV  H4   H  HCH1   0   0.265  -2.7973  -1.6473  -1.6614
 MFV  H5   H  HCH1   0   0.248  -3.1908  -1.5745   0.8149
 MFV  H6   H  HCH3   0   0.220  -2.9302  -4.3800  -0.3906
 MFV  H7   H  HCH3   0   0.248  -3.9157  -3.9354   1.0007
 MFV  H8   H  HCH3   0   0.235  -4.2973  -3.2856  -0.5934
 MFV  H9   H  HOH1   0   0.437  -1.0671  -3.3962   0.9737
 MFV  H10  H  HCH2   0   0.268  -3.6822   1.7388  -1.3158
 MFV  H11  H  HCH2   0   0.271  -3.9400   0.0228  -1.1442
 MFV  H12  H  H      0   0.262   1.1810   2.7433   0.1687
 MFV  H14  H  HCR6   0   0.270   2.1839  -0.9129  -0.2360
 MFV  H15  H  HCR6   0   0.261   3.4497   3.1281   0.4145
 MFV  H16  H  HCR6   0   0.273   5.7762   2.3764   0.5478
 MFV  H17  H  HCH3   0   0.244   5.3031  -2.2665  -0.9656
 MFV  H18  H  HCH3   0   0.245   5.0904  -2.4906   0.7611
 MFV  H19  H  HCH3   0   0.244   3.7157  -2.6792  -0.3224
 MFV  H3   H  HOH1   0   0.479   7.1727   0.5641   0.4542

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
 MFV  O3   C3   deloc     1.241  0.020  1.241
 MFV  O2   C2   double    1.216  0.020  1.216
 MFV  CA3  C3   single    1.546  0.020  1.546
 MFV  CA3  N3   single    1.440  0.020  1.440
 MFV  C2   N3   single    1.375  0.020  1.375
 MFV  C2   CA2  single    1.480  0.020  1.480
 MFV  N3   C1   single    1.377  0.020  1.377
 MFV  N1   CA1  single    1.448  0.020  1.448
 MFV  CA2  CB2  double    1.348  0.020  1.348
 MFV  CA2  N2   single    1.388  0.020  1.388
 MFV  CB2  CG2  single    1.446  0.020  1.446
 MFV  C1   N2   double    1.289  0.020  1.289
 MFV  C1   CA1  single    1.495  0.020  1.495
 MFV  CD2  CG2  aromatic  1.398  0.020  1.398
 MFV  CD2  CE2  aromatic  1.382  0.020  1.382
 MFV  CA1  CB1  single    1.554  0.020  1.554
 MFV  CG2  CD1  aromatic  1.405  0.020  1.405
 MFV  CE2  CZ   aromatic  1.392  0.020  1.392
 MFV  CD1  CE1  aromatic  1.382  0.020  1.382
 MFV  CB1  OG1  single    1.409  0.020  1.409
 MFV  CB1  CG1  single    1.521  0.020  1.521
 MFV  CZ   CE1  aromatic  1.404  0.020  1.404
 MFV  CZ   OH   single    1.342  0.020  1.342
 MFV  CE1  CS   single    1.500  0.020  1.500
 MFV  C3   O1   deloc     1.244  0.020  1.244
 MFV  N1   H1   single    0.890  0.020  1.040
 MFV  N1   H2   single    0.890  0.020  1.040
 MFV  CA1  H4   single    0.970  0.020  1.090
 MFV  CB1  H5   single    0.970  0.020  1.090
 MFV  CG1  H6   single    0.970  0.020  1.090
 MFV  CG1  H7   single    0.970  0.020  1.090
 MFV  CG1  H8   single    0.970  0.020  1.090
 MFV  OG1  H9   single    0.850  0.020  0.980
 MFV  CA3  H10  single    0.970  0.020  1.090
 MFV  CA3  H11  single    0.970  0.020  1.090
 MFV  CB2  H12  single    0.930  0.020  1.080
 MFV  CD1  H14  single    0.930  0.020  1.080
 MFV  CD2  H15  single    0.930  0.020  1.080
 MFV  CE2  H16  single    0.930  0.020  1.080
 MFV  CS   H17  single    0.970  0.020  1.090
 MFV  CS   H18  single    0.970  0.020  1.090
 MFV  CS   H19  single    0.970  0.020  1.090
 MFV  OH   H3   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
 MFV  H2   N1   H1   108.12  3.000
 MFV  H2   N1   CA1  110.80  3.000
 MFV  H1   N1   CA1  111.06  3.000
 MFV  H4   CA1  C1   108.44  3.000
 MFV  H4   CA1  CB1  107.12  3.000
 MFV  C1   CA1  CB1  109.29  3.000
 MFV  H4   CA1  N1   107.62  3.000
 MFV  CB1  CA1  N1   115.33  3.000
 MFV  C1   CA1  N1   108.84  3.000
 MFV  H5   CB1  OG1  105.07  3.000
 MFV  H5   CB1  CG1  108.64  3.000
 MFV  OG1  CB1  CG1  112.22  3.000
 MFV  H5   CB1  CA1  108.48  3.000
 MFV  CG1  CB1  CA1  111.12  3.000
 MFV  OG1  CB1  CA1  111.03  3.000
 MFV  H8   CG1  H7   107.91  3.000
 MFV  H8   CG1  H6   107.68  3.000
 MFV  H7   CG1  H6   107.64  3.000
 MFV  H8   CG1  CB1  110.83  3.000
 MFV  H7   CG1  CB1  110.56  3.000
 MFV  H6   CG1  CB1  112.04  3.000
 MFV  H9   OG1  CB1  108.38  3.000
 MFV  N3   C1   N2   114.08  3.000
 MFV  N2   C1   CA1  123.48  3.000
 MFV  N3   C1   CA1  122.44  3.000
 MFV  CA2  N2   C1   106.17  3.000
 MFV  CA3  N3   C2   122.38  3.000
 MFV  C2   N3   C1   107.90  3.000
 MFV  CA3  N3   C1   129.53  3.000
 MFV  CA2  C2   O2   130.83  3.000
 MFV  CA2  C2   N3   103.26  3.000
 MFV  O2   C2   N3   125.89  3.000
 MFV  CB2  CA2  C2   122.90  3.000
 MFV  CB2  CA2  N2   128.52  3.000
 MFV  C2   CA2  N2   108.57  3.000
 MFV  H11  CA3  H10  106.07  3.000
 MFV  H11  CA3  C3   108.90  3.000
 MFV  H10  CA3  C3   109.96  3.000
 MFV  H11  CA3  N3   109.09  3.000
 MFV  H10  CA3  N3   108.79  3.000
 MFV  C3   CA3  N3   113.75  3.000
 MFV  O1   C3   O3   128.31  3.000
 MFV  O1   C3   CA3  114.32  3.000
 MFV  O3   C3   CA3  117.36  3.000
 MFV  H12  CB2  CG2  115.26  3.000
 MFV  H12  CB2  CA2  115.02  3.000
 MFV  CG2  CB2  CA2  129.72  3.000
 MFV  CD2  CG2  CD1  117.72  3.000
 MFV  CD1  CG2  CB2  124.07  3.000
 MFV  CD2  CG2  CB2  118.20  3.000
 MFV  H14  CD1  CE1  118.73  3.000
 MFV  H14  CD1  CG2  118.97  3.000
 MFV  CE1  CD1  CG2  122.30  3.000
 MFV  H15  CD2  CE2  119.02  3.000
 MFV  H15  CD2  CG2  119.83  3.000
 MFV  CE2  CD2  CG2  121.15  3.000
 MFV  CS   CE1  CZ   120.26  3.000
 MFV  CS   CE1  CD1  121.37  3.000
 MFV  CZ   CE1  CD1  118.37  3.000
 MFV  H16  CE2  CZ   120.08  3.000
 MFV  H16  CE2  CD2  119.94  3.000
 MFV  CZ   CE2  CD2  119.98  3.000
 MFV  OH   CZ   CE2  122.43  3.000
 MFV  OH   CZ   CE1  117.10  3.000
 MFV  CE2  CZ   CE1  120.47  3.000
 MFV  H3   OH   CZ   110.66  3.000
 MFV  H19  CS   H18  107.70  3.000
 MFV  H19  CS   H17  107.83  3.000
 MFV  H18  CS   H17  106.96  3.000
 MFV  H19  CS   CE1  110.69  3.000
 MFV  H18  CS   CE1  111.70  3.000
 MFV  H17  CS   CE1  111.76  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
 MFV  CONST_01  CZ   CE2  CD2  CG2     0.00   0.0  0
 MFV  CONST_02  CZ   CE1  CD1  CG2     0.00   0.0  0
 MFV  CONST_03  CE2  CD2  CG2  CD1     0.00   0.0  0
 MFV  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 MFV  CONST_05  CE1  CD1  CG2  CD2     0.00   0.0  0
 MFV  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 MFV  CONST_07  CA2  C2   N3   C1      0.00   0.0  0
 MFV  CONST_08  C2   CA2  N2   C1      0.00   0.0  0
 MFV  CONST_09  N3   C2   CA2  N2      0.00   0.0  0
 MFV  CONST_10  C2   N3   C1   N2      0.00   0.0  0
 MFV  CONST_11  CA2  N2   C1   N3      0.00   0.0  0
 MFV  CONST_12  CE2  CD2  CG2  CB2   180.00   0.0  0
 MFV  CONST_13  CE1  CD1  CG2  CB2   180.00   0.0  0
 MFV  CONST_14  CS   CE1  CD1  CG2   180.00   0.0  0
 MFV  CONST_15  OH   CZ   CE1  CD1   180.00   0.0  0
 MFV  CONST_16  OH   CZ   CE2  CD2   180.00   0.0  0
 MFV  CONST_17  CS   CE1  CZ   CE2   180.00   0.0  0
 MFV  CONST_18  C2   N3   C1   CA1   180.00   0.0  0
 MFV  CONST_19  CA2  N2   C1   CA1   180.00   0.0  0
 MFV  CONST_20  O2   C2   N3   C1    180.00   0.0  0
 MFV  CONST_21  CA3  N3   C1   N2    180.00   0.0  0
 MFV  CONST_22  CA3  N3   C2   CA2   180.00   0.0  0
 MFV  CONST_23  H16  CE2  CD2  CG2   180.00   0.0  0
 MFV  CONST_24  H15  CD2  CG2  CD1   180.00   0.0  0
 MFV  CONST_25  H14  CD1  CG2  CD2   180.00   0.0  0
 MFV  CONST_26  H16  CE2  CZ   CE1   180.00   0.0  0
 MFV  CONST_27  H15  CD2  CE2  CZ    180.00   0.0  0
 MFV  CONST_28  H14  CD1  CE1  CZ    180.00   0.0  0
 MFV  CONST_29  CA3  N3   C1   CA1     0.00   0.0  0
 MFV  CONST_30  CA3  N3   C2   O2      0.00   0.0  0
 MFV  Var_01    CG2  CB2  CA2  N2     -0.49   0.0  2
 MFV  Var_02    CG2  CB2  CA2  C2   -179.61   0.0  2
 MFV  Var_03    CD2  CG2  CB2  CA2   177.83  30.0  2
 MFV  Var_04    CD1  CG2  CB2  CA2    -2.25  30.0  2
 MFV  Var_05    C3   CA3  N3   C1    102.68  30.0  3
 MFV  Var_06    C3   CA3  N3   C2    -71.65  30.0  3
 MFV  Var_07    H12  CB2  CA2  N2    179.21   0.0  2
 MFV  Var_08    H12  CB2  CA2  C2      0.10   0.0  2
 MFV  Var_09    H10  CA3  N3   C1   -134.38  30.0  3
 MFV  Var_10    H11  CA3  N3   C1    -19.09  30.0  3
 MFV  Var_11    H10  CA3  N3   C2     51.28  30.0  3
 MFV  Var_12    H11  CA3  N3   C2    166.57  30.0  3
 MFV  Var_13    H12  CB2  CG2  CD1   178.05  30.0  2
 MFV  Var_14    H17  CS   CE1  CD1   121.38  30.0  2
 MFV  Var_15    H18  CS   CE1  CD1  -118.82  30.0  2
 MFV  Var_16    H19  CS   CE1  CD1     1.18  30.0  2
 MFV  Var_17    H12  CB2  CG2  CD2    -1.88  30.0  2
 MFV  Var_18    H17  CS   CE1  CZ    -58.71  30.0  2
 MFV  Var_19    H18  CS   CE1  CZ     61.08  30.0  2
 MFV  Var_20    H19  CS   CE1  CZ   -178.92  30.0  2
 MFV  Var_21    O3   C3   CA3  N3    -11.86  30.0  3
 MFV  Var_22    O1   C3   CA3  N3    169.35  30.0  3
 MFV  Var_23    H10  CA3  C3   O3   -134.15  30.0  2
 MFV  Var_24    H11  CA3  C3   O3    110.02  30.0  2
 MFV  Var_25    H10  CA3  C3   O1     47.06  30.0  2
 MFV  Var_26    H11  CA3  C3   O1    -68.77  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
 MFV  chir_01  CA1  N1   C1   CB1  positiv
 MFV  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
 MFV  plan-1  CA1  0.020
 MFV  plan-1  C1   0.020
 MFV  plan-1  N2   0.020
 MFV  plan-1  N3   0.020
 MFV  plan-1  C2   0.020
 MFV  plan-1  O2   0.020
 MFV  plan-1  CA2  0.020
 MFV  plan-1  CA3  0.020
 MFV  plan-1  CB2  0.020
 MFV  plan-1  CG2  0.020
 MFV  plan-1  H12  0.020
 MFV  plan-2  CB2  0.020
 MFV  plan-2  CG2  0.020
 MFV  plan-2  CD1  0.020
 MFV  plan-2  CD2  0.020
 MFV  plan-2  CE1  0.020
 MFV  plan-2  CE2  0.020
 MFV  plan-2  CZ   0.020
 MFV  plan-2  OH   0.020
 MFV  plan-2  CS   0.020
 MFV  plan-2  H14  0.020
 MFV  plan-2  H15  0.020
 MFV  plan-2  H16  0.020
 MFV  plan-3  CA3  0.020
 MFV  plan-3  C3   0.020
 MFV  plan-3  O3   0.020
 MFV  plan-3  O1   0.020

