# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 02:56:12 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: N-acetyl-L-tyrosyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=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
 0E4  0E4  N-acetyl-L-tyrosyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-alaninamide  peptide  67  35  .  2022-03-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0E4
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
 0E4  C     C  C     0   0.500  31.5590  70.6122  10.7880
 0E4  O     O  O     0  -0.491  31.1103  71.2836  11.7052
 0E4  CH3   C  CH3   0  -0.813  31.0590  70.7583   9.3725
 0E4  N     N  NH1   0  -0.596  32.5508  69.7185  10.9963
 0E4  CA    C  CH1   0  -0.220  33.0871  68.7850  10.0429
 0E4  C1    C  C     0   0.562  32.2984  67.4739  10.0593
 0E4  O1    O  O     0  -0.475  31.9009  66.9905  11.1053
 0E4  CB    C  CH2   0  -0.543  34.5602  68.4860  10.3667
 0E4  CG    C  CR6   0   0.138  35.4201  69.7110  10.2459
 0E4  CD1   C  CR16  0  -0.305  35.7736  70.4603  11.3644
 0E4  CD2   C  CR16  0  -0.292  35.8594  70.1541   9.0021
 0E4  CE1   C  CR16  0  -0.325  36.5352  71.6129  11.2542
 0E4  CE2   C  CR16  0  -0.369  36.6201  71.3061   8.8712
 0E4  CZ    C  CR6   0   0.340  36.9618  72.0453  10.0012
 0E4  OH    O  OH1   0  -0.633  37.6998  73.1726   9.9390
 0E4  N1    N  NH1   0  -0.635  32.1280  66.9144   8.8507
 0E4  CA1   C  CH1   0  -0.192  31.5090  65.6271   8.6255
 0E4  C2    C  C     0   0.583  32.5523  64.7259   7.9731
 0E4  O2    O  O     0  -0.487  33.1379  65.0710   6.9568
 0E4  CB1   C  CH1   0  -0.236  30.2552  65.7438   7.7432
 0E4  CG1   C  CH3   0  -0.682  29.6392  64.3704   7.4926
 0E4  CG2   C  CH3   0  -0.663  29.2334  66.6753   8.3841
 0E4  N2    N  NH1   0  -0.631  32.7888  63.5570   8.5782
 0E4  CA2   C  CH1   0  -0.194  33.7631  62.6275   8.0635
 0E4  C3    C  C     0   0.569  33.3841  62.1902   6.6484
 0E4  O3    O  O     0  -0.468  32.2363  61.9310   6.3392
 0E4  CB2   C  CH3   0  -0.689  33.8329  61.4009   8.9649
 0E4  N3    N  NH1   0  -0.649  34.4332  62.0600   5.8132
 0E4  CA3   C  CH1   0  -0.172  34.3156  61.5794   4.4531
 0E4  C4    C  C1    0   0.198  34.6589  60.0976   4.4782
 0E4  O4    O  O     0  -0.368  33.8404  59.2193   4.5383
 0E4  CB3   C  CH2   0  -0.614  35.2458  62.3781   3.5519
 0E4  CG3   C  C     0   0.567  35.2190  61.8654   2.1411
 0E4  OD1   O  O     0  -0.435  34.8256  60.7644   1.8389
 0E4  OD2   O  OH1   0  -0.585  35.6959  62.7404   1.2730
 0E4  H1    H  HCH3  0   0.276  30.2454  71.4779   9.3472
 0E4  H2    H  HCH3  0   0.273  31.8527  71.1102   8.7113
 0E4  H3    H  HCH3  0   0.258  30.6946  69.8142   8.9654
 0E4  H     H  HNH1  0   0.391  32.8320  69.5969  11.9592
 0E4  HA    H  HCH1  0   0.288  33.0549  69.2293   9.0457
 0E4  HB2   H  HCH2  0   0.270  34.6256  68.0723  11.3762
 0E4  HB3   H  HCH2  0   0.276  34.9102  67.7062   9.6866
 0E4  HD1   H  HCR6  0   0.250  35.4567  70.1360  12.3486
 0E4  HD2   H  HCR6  0   0.251  35.6091  69.5903   8.1102
 0E4  HE1   H  HCR6  0   0.262  36.8003  72.1794  12.1384
 0E4  HE2   H  HCR6  0   0.270  36.9477  71.6262   7.8884
 0E4  HH    H  HOH1  0   0.473  37.9344  73.3708   9.0255
 0E4  H4    H  HNH1  0   0.403  32.4898  67.3902   8.0376
 0E4  HA1   H  HCH1  0   0.273  31.2167  65.2316   9.6007
 0E4  HB    H  HCH1  0   0.234  30.5620  66.1700   6.7817
 0E4  HG11  H  HCH3  0   0.238  28.7456  64.4673   6.8753
 0E4  HG12  H  HCH3  0   0.248  30.3171  63.6880   6.9804
 0E4  HG13  H  HCH3  0   0.221  29.3387  63.9001   8.4320
 0E4  HG21  H  HCH3  0   0.239  28.3455  66.7523   7.7558
 0E4  HG22  H  HCH3  0   0.222  28.9200  66.2999   9.3608
 0E4  HG23  H  HCH3  0   0.235  29.6230  67.6837   8.5217
 0E4  H5    H  HNH1  0   0.410  32.2801  63.3115   9.4125
 0E4  HA2   H  HCH1  0   0.276  34.7460  63.1091   8.0462
 0E4  HB1   H  HCH3  0   0.257  34.5745  60.6960   8.5932
 0E4  HB21  H  HCH3  0   0.261  34.1227  61.6899   9.9750
 0E4  HB31  H  HCH3  0   0.247  32.8695  60.8925   9.0108
 0E4  H6    H  HNH1  0   0.413  35.3500  62.3230   6.1416
 0E4  HA3   H  HCH1  0   0.292  33.2795  61.6975   4.1348
 0E4  HB22  H  HCH2  0   0.311  34.9791  63.4354   3.5827
 0E4  HB32  H  HCH2  0   0.304  36.2815  62.3123   3.9065
 0E4  HD21  H  HOH1  0   0.486  35.6959  62.3622   0.3801
 0E4  HXT   H  H     0   0.195  35.7428  59.8829   4.5300

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
 0E4  C    O     double    1.231  0.020  1.231
 0E4  C    CH3   single    1.508  0.020  1.508
 0E4  CH3  H1    single    0.970  0.020  1.090
 0E4  CH3  H2    single    0.970  0.020  1.090
 0E4  CH3  H3    single    0.970  0.020  1.090
 0E4  N    CA    single    1.458  0.019  1.458
 0E4  N    H     single    0.860  0.020  0.860
 0E4  CA   C1    single    1.530  0.020  1.530
 0E4  CA   CB    single    1.521  0.033  1.521
 0E4  CA   HA    single    0.970  0.020  0.970
 0E4  C1   O1    double    1.219  0.020  1.219
 0E4  CB   CG    single    1.502  0.020  1.502
 0E4  CB   HB2   single    0.970  0.020  1.090
 0E4  CB   HB3   single    0.970  0.020  1.090
 0E4  CG   CD1   aromatic  1.392  0.020  1.392
 0E4  CG   CD2   aromatic  1.392  0.020  1.392
 0E4  CD1  CE1   aromatic  1.386  0.020  1.386
 0E4  CD1  HD1   single    0.930  0.020  1.080
 0E4  CD2  CE2   aromatic  1.387  0.020  1.387
 0E4  CD2  HD2   single    0.930  0.020  1.080
 0E4  CE1  CZ    aromatic  1.392  0.020  1.392
 0E4  CE1  HE1   single    0.930  0.020  1.080
 0E4  CE2  CZ    aromatic  1.393  0.020  1.393
 0E4  CE2  HE2   single    0.930  0.020  1.080
 0E4  CZ   OH    single    1.349  0.020  1.349
 0E4  OH   HH    single    0.850  0.020  0.980
 0E4  N1   CA1   single    1.446  0.020  1.446
 0E4  N1   H4    single    0.860  0.020  1.020
 0E4  CA1  C2    single    1.525  0.020  1.525
 0E4  CA1  CB1   single    1.537  0.020  1.537
 0E4  CA1  HA1   single    0.970  0.020  1.090
 0E4  C2   O2    double    1.223  0.020  1.223
 0E4  CB1  CG1   single    1.526  0.020  1.526
 0E4  CB1  CG2   single    1.524  0.020  1.524
 0E4  CB1  HB    single    0.970  0.020  1.090
 0E4  CG1  HG11  single    0.970  0.020  1.090
 0E4  CG1  HG12  single    0.970  0.020  1.090
 0E4  CG1  HG13  single    0.970  0.020  1.090
 0E4  CG2  HG21  single    0.970  0.020  1.090
 0E4  CG2  HG22  single    0.970  0.020  1.090
 0E4  CG2  HG23  single    0.970  0.020  1.090
 0E4  N2   CA2   single    1.442  0.020  1.442
 0E4  N2   H5    single    0.860  0.020  1.020
 0E4  CA2  C3    single    1.529  0.020  1.529
 0E4  CA2  CB2   single    1.524  0.020  1.524
 0E4  CA2  HA2   single    0.970  0.020  1.090
 0E4  C3   O3    double    1.217  0.020  1.217
 0E4  CB2  HB1   single    0.970  0.020  1.090
 0E4  CB2  HB21  single    0.970  0.020  1.090
 0E4  CB2  HB31  single    0.970  0.020  1.090
 0E4  N3   CA3   single    1.447  0.020  1.447
 0E4  N3   H6    single    0.860  0.020  1.020
 0E4  CA3  C4    single    1.521  0.020  1.521
 0E4  CA3  CB3   single    1.522  0.020  1.522
 0E4  CA3  HA3   single    0.970  0.020  1.090
 0E4  C4   O4    double    1.202  0.020  1.202
 0E4  C4   HXT   single    0.930  0.020  1.080
 0E4  CB3  CG3   single    1.501  0.020  1.501
 0E4  CB3  HB22  single    0.970  0.020  1.090
 0E4  CB3  HB32  single    0.970  0.020  1.090
 0E4  CG3  OD1   double    1.208  0.020  1.208
 0E4  CG3  OD2   single    1.322  0.020  1.322
 0E4  OD2  HD21  single    0.850  0.020  0.980
 0E4  C    N     single    1.351  0.020  1.351
 0E4  C1   N1    single    1.343  0.020  1.343
 0E4  C2   N2    single    1.337  0.020  1.337
 0E4  C3   N3    single    1.347  0.020  1.347

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
 0E4  N     C    CH3   116.87  3.000
 0E4  N     C    O     121.14  3.000
 0E4  CH3   C    O     121.97  3.000
 0E4  H3    CH3  H2    107.21  3.000
 0E4  H3    CH3  H1    108.32  3.000
 0E4  H2    CH3  H1    108.48  3.000
 0E4  H3    CH3  C     112.16  3.000
 0E4  H2    CH3  C     111.03  3.000
 0E4  H1    CH3  C     109.53  3.000
 0E4  H     N    CA    114.00  3.000
 0E4  H     N    C     115.51  3.000
 0E4  CA    N    C     111.00  2.800
 0E4  HA    CA   CB    109.00  3.000
 0E4  HA    CA   C1    110.07  3.000
 0E4  CB    CA   C1    108.96  3.000
 0E4  HA    CA   N     110.00  3.000
 0E4  CB    CA   N     110.40  1.500
 0E4  C1    CA   N     110.91  3.000
 0E4  N1    C1   O1    124.46  3.000
 0E4  N1    C1   CA    114.38  3.000
 0E4  O1    C1   CA    121.14  3.000
 0E4  HB3   CB   HB2   106.60  3.000
 0E4  HB3   CB   CG    110.41  3.000
 0E4  HB2   CB   CG    110.42  3.000
 0E4  HB3   CB   CA    108.35  3.000
 0E4  HB2   CB   CA    108.99  3.000
 0E4  CG    CB   CA    111.90  3.000
 0E4  CD2   CG   CD1   117.82  3.000
 0E4  CD2   CG   CB    120.83  3.000
 0E4  CD1   CG   CB    121.33  3.000
 0E4  HD1   CD1  CE1   118.81  3.000
 0E4  HD1   CD1  CG    119.63  3.000
 0E4  CE1   CD1  CG    121.56  3.000
 0E4  HD2   CD2  CE2   118.74  3.000
 0E4  HD2   CD2  CG    119.79  3.000
 0E4  CE2   CD2  CG    121.47  3.000
 0E4  HE1   CE1  CZ    119.82  3.000
 0E4  HE1   CE1  CD1   120.30  3.000
 0E4  CZ    CE1  CD1   119.88  3.000
 0E4  HE2   CE2  CZ    120.30  3.000
 0E4  HE2   CE2  CD2   119.77  3.000
 0E4  CZ    CE2  CD2   119.93  3.000
 0E4  OH    CZ   CE2   122.71  3.000
 0E4  OH    CZ   CE1   117.95  3.000
 0E4  CE2   CZ   CE1   119.34  3.000
 0E4  HH    OH   CZ    110.41  3.000
 0E4  H4    N1   CA1   116.60  3.000
 0E4  H4    N1   C1    118.90  3.000
 0E4  CA1   N1   C1    124.43  3.000
 0E4  HA1   CA1  CB1   108.76  3.000
 0E4  HA1   CA1  C2    110.55  3.000
 0E4  CB1   CA1  C2    110.93  3.000
 0E4  HA1   CA1  N1    107.33  3.000
 0E4  CB1   CA1  N1    111.77  3.000
 0E4  C2    CA1  N1    107.44  3.000
 0E4  N2    C2   O2    122.56  3.000
 0E4  N2    C2   CA1   116.35  3.000
 0E4  O2    C2   CA1   121.09  3.000
 0E4  HB    CB1  CG2   108.60  3.000
 0E4  HB    CB1  CG1   108.61  3.000
 0E4  CG2   CB1  CG1   110.40  3.000
 0E4  HB    CB1  CA1   107.74  3.000
 0E4  CG2   CB1  CA1   110.60  3.000
 0E4  CG1   CB1  CA1   110.80  3.000
 0E4  HG13  CG1  HG12  107.80  3.000
 0E4  HG13  CG1  HG11  107.43  3.000
 0E4  HG12  CG1  HG11  107.42  3.000
 0E4  HG13  CG1  CB1   110.93  3.000
 0E4  HG12  CG1  CB1   112.93  3.000
 0E4  HG11  CG1  CB1   110.11  3.000
 0E4  HG23  CG2  HG22  107.91  3.000
 0E4  HG23  CG2  HG21  107.37  3.000
 0E4  HG22  CG2  HG21  107.81  3.000
 0E4  HG23  CG2  CB1   112.27  3.000
 0E4  HG22  CG2  CB1   111.00  3.000
 0E4  HG21  CG2  CB1   110.30  3.000
 0E4  H5    N2   CA2   118.67  3.000
 0E4  H5    N2   C2    119.89  3.000
 0E4  CA2   N2   C2    121.44  3.000
 0E4  HA2   CA2  CB2   108.81  3.000
 0E4  HA2   CA2  C3    109.49  3.000
 0E4  CB2   CA2  C3    109.18  3.000
 0E4  HA2   CA2  N2    109.20  3.000
 0E4  CB2   CA2  N2    109.80  3.000
 0E4  C3    CA2  N2    110.33  3.000
 0E4  N3    C3   O3    123.81  3.000
 0E4  N3    C3   CA2   114.11  3.000
 0E4  O3    C3   CA2   122.01  3.000
 0E4  HB31  CB2  HB21  108.64  3.000
 0E4  HB31  CB2  HB1   108.33  3.000
 0E4  HB21  CB2  HB1   107.88  3.000
 0E4  HB31  CB2  CA2   111.09  3.000
 0E4  HB21  CB2  CA2   110.30  3.000
 0E4  HB1   CB2  CA2   110.51  3.000
 0E4  H6    N3   CA3   117.81  3.000
 0E4  H6    N3   C3    118.72  3.000
 0E4  CA3   N3   C3    123.46  3.000
 0E4  HA3   CA3  CB3   110.56  3.000
 0E4  HA3   CA3  C4    108.95  3.000
 0E4  CB3   CA3  C4    112.53  3.000
 0E4  HA3   CA3  N3    108.40  3.000
 0E4  CB3   CA3  N3    109.42  3.000
 0E4  C4    CA3  N3    106.83  3.000
 0E4  HXT   C4   O4    121.53  3.000
 0E4  HXT   C4   CA3   114.27  3.000
 0E4  O4    C4   CA3   123.98  3.000
 0E4  HB32  CB3  HB22  106.25  3.000
 0E4  HB32  CB3  CG3   107.47  3.000
 0E4  HB22  CB3  CG3   110.68  3.000
 0E4  HB32  CB3  CA3   110.76  3.000
 0E4  HB22  CB3  CA3   110.03  3.000
 0E4  CG3   CB3  CA3   111.49  3.000
 0E4  OD2   CG3  OD1   123.84  3.000
 0E4  OD2   CG3  CB3   112.62  3.000
 0E4  OD1   CG3  CB3   123.52  3.000
 0E4  HD21  OD2  CG3   110.28  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
 0E4  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 0E4  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 0E4  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 0E4  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0E4  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 0E4  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0E4  CONST_07  CE1   CD1  CG   CB    180.00   0.0  0
 0E4  CONST_08  CE2   CD2  CG   CB    180.00   0.0  0
 0E4  CONST_09  OH    CZ   CE1  CD1   180.00   0.0  0
 0E4  CONST_10  OH    CZ   CE2  CD2   180.00   0.0  0
 0E4  CONST_11  HE1   CE1  CD1  CG    180.00   0.0  0
 0E4  CONST_12  HE2   CE2  CD2  CG    180.00   0.0  0
 0E4  CONST_13  HD2   CD2  CG   CD1   180.00   0.0  0
 0E4  CONST_14  HD1   CD1  CG   CD2   180.00   0.0  0
 0E4  CONST_15  CA    N    C    O     180.00   0.0  0
 0E4  CONST_16  CA    N    C    CH3     0.00   0.0  0
 0E4  CONST_17  CA1   N1   C1   CA    180.00   0.0  0
 0E4  CONST_18  CA1   N1   C1   O1      0.00   0.0  0
 0E4  CONST_19  CA2   N2   C2   CA1   180.00   0.0  0
 0E4  CONST_20  CA2   N2   C2   O2      0.00   0.0  0
 0E4  CONST_21  CA3   N3   C3   CA2   180.00   0.0  0
 0E4  CONST_22  CA3   N3   C3   O3      0.00   0.0  0
 0E4  CONST_23  H     N    C    O       0.00   0.0  0
 0E4  CONST_24  H4    N1   C1   CA      0.00   0.0  0
 0E4  CONST_25  H5    N2   C2   CA1     0.00   0.0  0
 0E4  CONST_26  H6    N3   C3   CA2     0.00   0.0  0
 0E4  CONST_27  HD21  OD2  CG3  CB3   180.00   0.0  0
 0E4  Var_01    CD1   CG   CB   CA     98.25  30.0  2
 0E4  Var_02    OD1   CG3  CB3  CA3   -19.35  30.0  3
 0E4  Var_03    H1    CH3  C    O      -3.17  30.0  3
 0E4  Var_04    HG11  CG1  CB1  CA1   179.39  30.0  3
 0E4  Var_05    HG21  CG2  CB1  CA1  -179.85  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
 0E4  chir_01  CA   N   C1   CB   positiv
 0E4  chir_02  CA1  N1  C2   CB1  positiv
 0E4  chir_03  CA2  N2  C3   CB2  positiv
 0E4  chir_04  CA3  N3  CB3  C4   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
 0E4  plan-1  CB    0.020
 0E4  plan-1  CG    0.020
 0E4  plan-1  CD1   0.020
 0E4  plan-1  CD2   0.020
 0E4  plan-1  CE1   0.020
 0E4  plan-1  CE2   0.020
 0E4  plan-1  CZ    0.020
 0E4  plan-1  OH    0.020
 0E4  plan-1  HD1   0.020
 0E4  plan-1  HD2   0.020
 0E4  plan-1  HE1   0.020
 0E4  plan-1  HE2   0.020
 0E4  plan-2  CB3   0.020
 0E4  plan-2  CG3   0.020
 0E4  plan-2  OD1   0.020
 0E4  plan-2  OD2   0.020
 0E4  plan-2  HD21  0.020
 0E4  plan-3  CA3   0.020
 0E4  plan-3  C4    0.020
 0E4  plan-3  O4    0.020
 0E4  plan-3  HXT   0.020
 0E4  plan-4  C     0.020
 0E4  plan-4  O     0.020
 0E4  plan-4  CH3   0.020
 0E4  plan-4  N     0.020
 0E4  plan-4  CA    0.020
 0E4  plan-4  H     0.020
 0E4  plan-5  CA    0.020
 0E4  plan-5  C1    0.020
 0E4  plan-5  O1    0.020
 0E4  plan-5  N1    0.020
 0E4  plan-5  CA1   0.020
 0E4  plan-5  H4    0.020
 0E4  plan-6  CA1   0.020
 0E4  plan-6  C2    0.020
 0E4  plan-6  O2    0.020
 0E4  plan-6  N2    0.020
 0E4  plan-6  CA2   0.020
 0E4  plan-6  H5    0.020
 0E4  plan-7  CA2   0.020
 0E4  plan-7  C3    0.020
 0E4  plan-7  O3    0.020
 0E4  plan-7  N3    0.020
 0E4  plan-7  CA3   0.020
 0E4  plan-7  H6    0.020

