# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:19:48 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: {(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-fluoro-4-hydroxyphenyl)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(F)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
 MFC  MFC  '{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid'  L-peptide  39  24  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MFC
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
 MFC  N     N  NH2    0  -0.783   3.0980   3.2535   -3.2405
 MFC  CA1   C  CH1    0  -0.246   3.7290   2.2345   -4.0659
 MFC  CB1   C  CH1    0   0.043   3.4064   0.7792   -3.6808
 MFC  CG1   C  CH3    0  -0.693   4.2244  -0.2223   -4.4807
 MFC  OG1   O  OH1    0  -0.664   3.5954   0.6013   -2.2898
 MFC  C1    C  CR5    0   0.594   3.3473   2.5344   -5.4821
 MFC  N2    N  N      0  -0.496   2.4485   1.8859   -6.1420
 MFC  N3    N  NR5    0  -0.536   3.8693   3.6136   -6.1573
 MFC  C2    C  CR5    0   0.525   3.3100   3.6402   -7.4111
 MFC  O2    O  O      0  -0.456   3.5731   4.4226   -8.3039
 MFC  CA2   C  CR5    0   0.098   2.3488   2.5119   -7.3761
 MFC  CA3   C  CH2    0  -0.478   4.9952   4.4126   -5.7498
 MFC  C     C  C      0   0.416   6.3488   3.6787   -5.8965
 MFC  O     O  O      0  -0.585   6.3117   2.4865   -6.2410
 MFC  CB2   C  C1     0  -0.394   1.5412   2.1961   -8.4060
 MFC  CG2   C  CR6    0   0.148   0.5690   1.1278   -8.5040
 MFC  CD1   C  CR16   0  -0.302  -0.1749   1.0081   -9.6814
 MFC  CD2   C  CR16   0  -0.491   0.3329   0.1985   -7.4777
 MFC  CE1   C  CR16   0  -0.366  -1.1215   0.0105   -9.8425
 MFC  CE2   C  CR6    0   0.520  -0.6057  -0.7831   -7.6533
 MFC  F     F  F      0  -0.314  -0.8293  -1.6713   -6.6720
 MFC  CZ    C  CR6    0   0.206  -1.3559  -0.9077   -8.8255
 MFC  OH    O  OH1    0  -0.609  -2.2488  -1.9015   -8.8898
 MFC  OXT   O  OC    -1  -0.611   7.3457   4.3765   -5.6369
 MFC  H     H  HNH2   0   0.357   3.3993   3.1406   -2.2811
 MFC  HN2   H  HNH2   0   0.346   2.0930   3.1179   -3.2387
 MFC  HA1   H  HCH1   0   0.261   4.8128   2.3636   -3.9770
 MFC  HB1   H  HCH1   0   0.222   2.3414   0.6040   -3.8561
 MFC  HG11  H  HCH3   0   0.240   4.0247  -0.1365   -5.5466
 MFC  HG12  H  HCH3   0   0.222   5.2950  -0.0601   -4.3318
 MFC  HG13  H  HCH3   0   0.235   3.9874  -1.2419   -4.1759
 MFC  HG1   H  HOH1   0   0.443   4.5421   0.6135   -2.1096
 MFC  HA31  H  HCH2   0   0.272   4.8483   4.7318   -4.7161
 MFC  HA32  H  HCH2   0   0.269   4.9988   5.3172   -6.3589
 MFC  HB2   H  H      0   0.266   1.6282   2.8294   -9.2830
 MFC  HD1   H  HCR6   0   0.268  -0.0116   1.7092  -10.4901
 MFC  HD2   H  HCR6   0   0.300   0.8879   0.2487   -6.5509
 MFC  HE1   H  HCR6   0   0.288  -1.6840  -0.0553  -10.7663
 MFC  HOH   H  HOH1   0   0.484  -2.7048  -1.8924   -9.7396

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
 MFC  N    CA1   single    1.455  0.020  1.455
 MFC  N    H     single    0.860  0.020  1.020
 MFC  N    HN2   single    0.890  0.020  1.040
 MFC  CA1  CB1   single    1.540  0.020  1.540
 MFC  CA1  C1    single    1.497  0.020  1.497
 MFC  CA1  HA1   single    0.970  0.020  1.090
 MFC  CB1  CG1   single    1.521  0.020  1.521
 MFC  CB1  OG1   single    1.415  0.020  1.415
 MFC  CB1  HB1   single    0.970  0.020  1.090
 MFC  CG1  HG11  single    0.970  0.020  1.090
 MFC  CG1  HG12  single    0.970  0.020  1.090
 MFC  CG1  HG13  single    0.970  0.020  1.090
 MFC  OG1  HG1   single    0.850  0.020  0.980
 MFC  C1   N2    double    1.290  0.020  1.290
 MFC  C1   N3    single    1.376  0.020  1.376
 MFC  N2   CA2   single    1.387  0.020  1.387
 MFC  N3   C2    single    1.373  0.020  1.373
 MFC  N3   CA3   single    1.439  0.020  1.439
 MFC  C2   O2    double    1.216  0.020  1.216
 MFC  C2   CA2   single    1.483  0.020  1.483
 MFC  CA2  CB2   double    1.346  0.020  1.346
 MFC  CA3  C     single    1.547  0.020  1.547
 MFC  CA3  HA31  single    0.970  0.020  1.090
 MFC  CA3  HA32  single    0.970  0.020  1.090
 MFC  C    O     deloc     1.242  0.020  1.242
 MFC  C    OXT   deloc     1.244  0.020  1.244
 MFC  CB2  CG2   single    1.448  0.020  1.448
 MFC  CB2  HB2   single    0.930  0.020  1.080
 MFC  CG2  CD1   aromatic  1.398  0.020  1.398
 MFC  CG2  CD2   aromatic  1.404  0.020  1.404
 MFC  CD1  CE1   aromatic  1.385  0.020  1.385
 MFC  CD1  HD1   single    0.930  0.020  1.080
 MFC  CD2  CE2   aromatic  1.369  0.020  1.369
 MFC  CD2  HD2   single    0.930  0.020  1.080
 MFC  CE1  CZ    aromatic  1.390  0.020  1.390
 MFC  CE1  HE1   single    0.930  0.020  1.080
 MFC  CE2  F     single    1.342  0.020  1.342
 MFC  CE2  CZ    aromatic  1.397  0.020  1.397
 MFC  CZ   OH    single    1.338  0.020  1.338
 MFC  OH   HOH   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
 MFC  HN2   N    H     106.17  3.000
 MFC  HN2   N    CA1   109.70  3.000
 MFC  H     N    CA1   109.30  3.000
 MFC  HA1   CA1  C1    107.79  3.000
 MFC  HA1   CA1  CB1   107.37  3.000
 MFC  C1    CA1  CB1   111.87  3.000
 MFC  HA1   CA1  N     107.50  3.000
 MFC  C1    CA1  N     106.60  3.000
 MFC  CB1   CA1  N     115.42  3.000
 MFC  HB1   CB1  OG1   105.52  3.000
 MFC  HB1   CB1  CG1   109.52  3.000
 MFC  OG1   CB1  CG1   111.25  3.000
 MFC  HB1   CB1  CA1   108.39  3.000
 MFC  OG1   CB1  CA1   109.67  3.000
 MFC  CG1   CB1  CA1   112.23  3.000
 MFC  HG13  CG1  HG12  108.28  3.000
 MFC  HG13  CG1  HG11  107.93  3.000
 MFC  HG12  CG1  HG11  107.56  3.000
 MFC  HG13  CG1  CB1   110.60  3.000
 MFC  HG12  CG1  CB1   110.95  3.000
 MFC  HG11  CG1  CB1   111.39  3.000
 MFC  HG1   OG1  CB1   108.27  3.000
 MFC  N3    C1   N2    114.06  3.000
 MFC  N3    C1   CA1   121.64  3.000
 MFC  N2    C1   CA1   124.12  3.000
 MFC  CA2   N2   C1    106.16  3.000
 MFC  CA3   N3   C2    124.49  3.000
 MFC  CA3   N3   C1    126.38  3.000
 MFC  C2    N3   C1    107.99  3.000
 MFC  CA2   C2   O2    130.34  3.000
 MFC  CA2   C2   N3    103.16  3.000
 MFC  O2    C2   N3    126.50  3.000
 MFC  CB2   CA2  C2    123.32  3.000
 MFC  CB2   CA2  N2    128.15  3.000
 MFC  C2    CA2  N2    108.53  3.000
 MFC  HA32  CA3  HA31  106.66  3.000
 MFC  HA32  CA3  C     109.73  3.000
 MFC  HA31  CA3  C     110.26  3.000
 MFC  HA32  CA3  N3    107.75  3.000
 MFC  HA31  CA3  N3    108.97  3.000
 MFC  C     CA3  N3    113.22  3.000
 MFC  OXT   C    O     128.34  3.000
 MFC  OXT   C    CA3   114.54  3.000
 MFC  O     C    CA3   117.12  3.000
 MFC  HB2   CB2  CG2   115.45  3.000
 MFC  HB2   CB2  CA2   115.67  3.000
 MFC  CG2   CB2  CA2   128.88  3.000
 MFC  CD2   CG2  CD1   117.99  3.000
 MFC  CD2   CG2  CB2   123.49  3.000
 MFC  CD1   CG2  CB2   118.53  3.000
 MFC  HD1   CD1  CE1   118.87  3.000
 MFC  HD1   CD1  CG2   119.56  3.000
 MFC  CE1   CD1  CG2   121.57  3.000
 MFC  HD2   CD2  CE2   119.66  3.000
 MFC  HD2   CD2  CG2   120.61  3.000
 MFC  CE2   CD2  CG2   119.73  3.000
 MFC  HE1   CE1  CZ    119.74  3.000
 MFC  HE1   CE1  CD1   119.86  3.000
 MFC  CZ    CE1  CD1   120.40  3.000
 MFC  CZ    CE2  F     117.70  3.000
 MFC  CZ    CE2  CD2   122.65  3.000
 MFC  F     CE2  CD2   119.66  3.000
 MFC  OH    CZ   CE2   117.72  3.000
 MFC  OH    CZ   CE1   124.62  3.000
 MFC  CE2   CZ   CE1   117.66  3.000
 MFC  HOH   OH   CZ    110.55  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
 MFC  CONST_01  CZ   CE1  CD1  CG2    0.00   0.0  0
 MFC  CONST_02  CZ   CE2  CD2  CG2    0.00   0.0  0
 MFC  CONST_03  CE2  CD2  CG2  CD1    0.00   0.0  0
 MFC  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 MFC  CONST_05  CE1  CD1  CG2  CD2    0.00   0.0  0
 MFC  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 MFC  CONST_07  C2   CA2  N2   C1     0.00   0.0  0
 MFC  CONST_08  CA2  C2   N3   C1     0.00   0.0  0
 MFC  CONST_09  C2   N3   C1   N2     0.00   0.0  0
 MFC  CONST_10  N3   C2   CA2  N2     0.00   0.0  0
 MFC  CONST_11  CA2  N2   C1   N3     0.00   0.0  0
 MFC  CONST_12  CE1  CD1  CG2  CB2  180.00   0.0  0
 MFC  CONST_13  CE2  CD2  CG2  CB2  180.00   0.0  0
 MFC  CONST_14  F    CE2  CD2  CG2  180.00   0.0  0
 MFC  CONST_15  OH   CZ   CE1  CD1  180.00   0.0  0
 MFC  CONST_16  OH   CZ   CE2  CD2  180.00   0.0  0
 MFC  CONST_17  F    CE2  CZ   CE1  180.00   0.0  0
 MFC  CONST_18  CA2  N2   C1   CA1  180.00   0.0  0
 MFC  CONST_19  C2   N3   C1   CA1  180.00   0.0  0
 MFC  CONST_20  O2   C2   N3   C1   180.00   0.0  0
 MFC  CONST_21  CA3  N3   C1   N2   180.00   0.0  0
 MFC  CONST_22  CA3  N3   C2   CA2  180.00   0.0  0
 MFC  CONST_23  HE1  CE1  CD1  CG2  180.00   0.0  0
 MFC  CONST_24  HD2  CD2  CG2  CD1  180.00   0.0  0
 MFC  CONST_25  HD1  CD1  CG2  CD2  180.00   0.0  0
 MFC  CONST_26  CA3  N3   C1   CA1    0.00   0.0  0
 MFC  CONST_27  CA3  N3   C2   O2     0.00   0.0  0
 MFC  Var_01    CG2  CB2  CA2  N2    -0.08  30.0  2
 MFC  Var_02    CD1  CG2  CB2  CA2  179.06  30.0  2
 MFC  Var_03    C    CA3  N3   C1    72.09  30.0  3
 MFC  Var_04    O    C    CA3  N3    -5.18  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
 MFC  chir_01  CA1  N    CB1  C1   negativ
 MFC  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
 MFC  plan-1  CA1  0.020
 MFC  plan-1  C1   0.020
 MFC  plan-1  N2   0.020
 MFC  plan-1  N3   0.020
 MFC  plan-1  C2   0.020
 MFC  plan-1  O2   0.020
 MFC  plan-1  CA2  0.020
 MFC  plan-1  CA3  0.020
 MFC  plan-1  CB2  0.020
 MFC  plan-2  CB2  0.020
 MFC  plan-2  CG2  0.020
 MFC  plan-2  CD1  0.020
 MFC  plan-2  CD2  0.020
 MFC  plan-2  CE1  0.020
 MFC  plan-2  CE2  0.020
 MFC  plan-2  F    0.020
 MFC  plan-2  CZ   0.020
 MFC  plan-2  OH   0.020
 MFC  plan-2  HD1  0.020
 MFC  plan-2  HD2  0.020
 MFC  plan-2  HE1  0.020
 MFC  plan-3  CA3  0.020
 MFC  plan-3  C    0.020
 MFC  plan-3  O    0.020
 MFC  plan-3  OXT  0.020

