# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 02:45:26 2020
#   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  43  24  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.785  -0.9670  -2.6479  -1.5979
 MFV  CA1  C  CH1   0  -0.252  -1.9544  -1.8137  -0.9484
 MFV  CB1  C  CH1   0   0.025  -2.5622  -2.3878   0.3604
 MFV  CG1  C  CH3   0  -0.699  -3.2871  -3.6994   0.1039
 MFV  OG1  O  OH1   0  -0.654  -1.5860  -2.5053   1.3672
 MFV  C1   C  CR5   0   0.588  -1.3390  -0.4815  -0.6612
 MFV  N2   N  N     0  -0.483  -0.0773  -0.2975  -0.5004
 MFV  N3   N  NR5   0  -0.567  -2.0864   0.6728  -0.5128
 MFV  C2   C  CR5   0   0.541  -1.2216   1.7105  -0.2251
 MFV  O2   O  O     0  -0.448  -1.5489   2.8657  -0.0448
 MFV  CA2  C  CR5   0   0.084   0.0980   1.0516  -0.2200
 MFV  CA3  C  CH2   0  -0.463  -3.4984   0.8735  -0.6351
 MFV  C3   C  C     0   0.550  -4.1423   1.1289   0.7122
 MFV  O3   O  O     0  -0.425  -3.5957   0.9584   1.7684
 MFV  CB2  C  C1    0  -0.383   1.2481   1.7135   0.0226
 MFV  CG2  C  CR6   0   0.150   2.6033   1.2180   0.0798
 MFV  CD1  C  CR16  0  -0.366   2.9522  -0.1345  -0.0556
 MFV  CD2  C  CR16  0  -0.303   3.6356   2.1400   0.2932
 MFV  CE1  C  CR6   0   0.027   4.2639  -0.5674   0.0173
 MFV  CE2  C  CR16  0  -0.329   4.9526   1.7352   0.3639
 MFV  CZ   C  CR6   0   0.322   5.2733   0.3865   0.2275
 MFV  OH   O  OH1   0  -0.613   6.5708   0.0511   0.3069
 MFV  CS   C  CH3   0  -0.773   4.6131  -2.0210  -0.1237
 MFV  O1   O  OH1   0  -0.585  -5.3882   1.5451   0.5628
 MFV  H1   H  HNH2  0   0.349  -0.1486  -2.7678  -1.0157
 MFV  H2   H  HNH2  0   0.362  -1.3484  -3.5640  -1.7908
 MFV  H4   H  HCH1  0   0.271  -2.7816  -1.6749  -1.6542
 MFV  H5   H  HCH1  0   0.234  -3.2894  -1.6692   0.7478
 MFV  H6   H  HCH3  0   0.223  -2.6050  -4.4789  -0.2437
 MFV  H7   H  HCH3  0   0.252  -3.7589  -4.0575   1.0186
 MFV  H8   H  HCH3  0   0.237  -4.0660  -3.5745  -0.6488
 MFV  H9   H  HOH1  0   0.441  -0.9825  -3.2187   1.1332
 MFV  H10  H  HCH2  0   0.322  -3.7012   1.7107  -1.3059
 MFV  H11  H  HCH2  0   0.325  -3.9696   0.0008  -1.0902
 MFV  H12  H  H     0   0.268   1.1359   2.7788   0.2014
 MFV  H14  H  HCR6  0   0.274   2.1720  -0.8660  -0.2168
 MFV  H15  H  HCR6  0   0.261   3.4017   3.1918   0.4044
 MFV  H16  H  HCR6  0   0.268   5.7419   2.4581   0.5266
 MFV  H17  H  HCH3  0   0.256   5.2594  -2.2058  -0.9856
 MFV  H18  H  HCH3  0   0.255   5.1263  -2.4081   0.7604
 MFV  H19  H  HCH3  0   0.269   3.7163  -2.6218  -0.2600
 MFV  H20  H  HOH1  0   0.489  -5.8039   1.6876   1.4267
 MFV  H3   H  HOH1  0   0.485   6.6952  -0.9007   0.2166

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   double    1.201  0.020  1.201
 MFV  O2   C2   double    1.214  0.020  1.214
 MFV  CA3  C3   single    1.515  0.020  1.515
 MFV  CA3  N3   single    1.431  0.020  1.431
 MFV  C2   N3   single    1.381  0.020  1.381
 MFV  C2   CA2  single    1.475  0.020  1.475
 MFV  N3   C1   single    1.383  0.020  1.383
 MFV  N1   CA1  single    1.447  0.020  1.447
 MFV  CA2  CB2  double    1.349  0.020  1.349
 MFV  CA2  N2   single    1.389  0.020  1.389
 MFV  CB2  CG2  single    1.444  0.020  1.444
 MFV  C1   N2   double    1.285  0.020  1.285
 MFV  C1   CA1  single    1.495  0.020  1.495
 MFV  CD2  CG2  aromatic  1.401  0.020  1.401
 MFV  CD2  CE2  aromatic  1.380  0.020  1.380
 MFV  CA1  CB1  single    1.553  0.020  1.553
 MFV  CG2  CD1  aromatic  1.403  0.020  1.403
 MFV  CE2  CZ   aromatic  1.393  0.020  1.393
 MFV  CD1  CE1  aromatic  1.383  0.020  1.383
 MFV  CB1  OG1  single    1.407  0.020  1.407
 MFV  CB1  CG1  single    1.520  0.020  1.520
 MFV  CZ   CE1  aromatic  1.405  0.020  1.405
 MFV  CZ   OH   single    1.342  0.020  1.342
 MFV  CE1  CS   single    1.502  0.020  1.502
 MFV  C3   O1   single    1.322  0.020  1.322
 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  O1   H20  single    0.850  0.020  0.980
 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   107.92  3.000
 MFV  H2   N1   CA1  110.54  3.000
 MFV  H1   N1   CA1  111.23  3.000
 MFV  H4   CA1  C1   108.75  3.000
 MFV  H4   CA1  CB1  107.10  3.000
 MFV  C1   CA1  CB1  109.18  3.000
 MFV  H4   CA1  N1   107.40  3.000
 MFV  CB1  CA1  N1   115.61  3.000
 MFV  C1   CA1  N1   108.61  3.000
 MFV  H5   CB1  OG1  105.23  3.000
 MFV  H5   CB1  CG1  108.04  3.000
 MFV  OG1  CB1  CG1  112.30  3.000
 MFV  H5   CB1  CA1  108.42  3.000
 MFV  CG1  CB1  CA1  111.31  3.000
 MFV  OG1  CB1  CA1  111.24  3.000
 MFV  H8   CG1  H7   107.93  3.000
 MFV  H8   CG1  H6   107.94  3.000
 MFV  H7   CG1  H6   107.62  3.000
 MFV  H8   CG1  CB1  110.99  3.000
 MFV  H7   CG1  CB1  110.39  3.000
 MFV  H6   CG1  CB1  111.80  3.000
 MFV  H9   OG1  CB1  108.82  3.000
 MFV  N3   C1   N2   113.43  3.000
 MFV  N2   C1   CA1  123.75  3.000
 MFV  N3   C1   CA1  122.80  3.000
 MFV  CA2  N2   C1   106.75  3.000
 MFV  CA3  N3   C2   122.02  3.000
 MFV  C2   N3   C1   108.12  3.000
 MFV  CA3  N3   C1   129.86  3.000
 MFV  CA2  C2   O2   131.74  3.000
 MFV  CA2  C2   N3   103.02  3.000
 MFV  O2   C2   N3   125.24  3.000
 MFV  CB2  CA2  C2   122.97  3.000
 MFV  CB2  CA2  N2   128.35  3.000
 MFV  C2   CA2  N2   108.68  3.000
 MFV  H11  CA3  H10  106.07  3.000
 MFV  H11  CA3  C3   108.80  3.000
 MFV  H10  CA3  C3   109.77  3.000
 MFV  H11  CA3  N3   110.45  3.000
 MFV  H10  CA3  N3   110.07  3.000
 MFV  C3   CA3  N3   111.53  3.000
 MFV  O1   C3   O3   124.94  3.000
 MFV  O1   C3   CA3  110.68  3.000
 MFV  O3   C3   CA3  124.38  3.000
 MFV  H12  CB2  CG2  115.28  3.000
 MFV  H12  CB2  CA2  115.02  3.000
 MFV  CG2  CB2  CA2  129.71  3.000
 MFV  CD2  CG2  CD1  117.77  3.000
 MFV  CD1  CG2  CB2  124.07  3.000
 MFV  CD2  CG2  CB2  118.16  3.000
 MFV  H14  CD1  CE1  118.71  3.000
 MFV  H14  CD1  CG2  119.13  3.000
 MFV  CE1  CD1  CG2  122.16  3.000
 MFV  H15  CD2  CE2  119.07  3.000
 MFV  H15  CD2  CG2  119.71  3.000
 MFV  CE2  CD2  CG2  121.22  3.000
 MFV  CS   CE1  CZ   120.28  3.000
 MFV  CS   CE1  CD1  121.24  3.000
 MFV  CZ   CE1  CD1  118.48  3.000
 MFV  H16  CE2  CZ   119.56  3.000
 MFV  H16  CE2  CD2  120.51  3.000
 MFV  CZ   CE2  CD2  119.93  3.000
 MFV  OH   CZ   CE2  117.30  3.000
 MFV  OH   CZ   CE1  122.26  3.000
 MFV  CE2  CZ   CE1  120.44  3.000
 MFV  H3   OH   CZ   111.46  3.000
 MFV  H19  CS   H18  107.02  3.000
 MFV  H19  CS   H17  107.17  3.000
 MFV  H18  CS   H17  107.48  3.000
 MFV  H19  CS   CE1  110.77  3.000
 MFV  H18  CS   CE1  112.09  3.000
 MFV  H17  CS   CE1  112.04  3.000
 MFV  H20  O1   C3   110.47  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  CA3  N3   C1   CA1    0.00   0.0  0
 MFV  CONST_27  CA3  N3   C2   O2     0.00   0.0  0
 MFV  CONST_28  H20  O1   C3   CA3  180.00   0.0  0
 MFV  Var_01    CG2  CB2  CA2  N2    -1.00  30.0  2
 MFV  Var_02    CD2  CG2  CB2  CA2  177.13  30.0  2
 MFV  Var_03    C3   CA3  N3   C1   108.84  30.0  2
 MFV  Var_04    H17  CS   CE1  CD1  118.44  30.0  2
 MFV  Var_05    O3   C3   CA3  N3   -12.04  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
 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-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
 MFV  plan-3  H20  0.020

