# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 13:08:09 2022
#   Inital geometry file: a 161 line input string
#   Ligand name: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=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
 0DS  0DS  N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide  peptide  68  32  .  2019-03-22  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0DS
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
 0DS  C11   C  CH2   0  -0.570  -0.0972  1.7940   9.9492
 0DS  C21   C  C     0   0.517  -0.4319  2.2977   8.5616
 0DS  O21   O  O     0  -0.466   0.0600  1.8474   7.5434
 0DS  N3    N  NH1   0  -0.372  -1.3963  3.2448   8.5608
 0DS  O3    O  OH1   0  -0.544  -1.6674  3.9249   7.4096
 0DS  C1    C  C     0   0.569   1.4958  3.6720  10.4721
 0DS  O1    O  O     0  -0.479   1.5735  4.3124   9.4337
 0DS  C2    C  CH1   0  -0.389   1.3041  2.1656  10.4616
 0DS  C3    C  CH2   0  -0.392   2.4430  1.5145   9.6699
 0DS  C4    C  CH1   0  -0.254   3.8529  1.8293  10.1791
 0DS  C5    C  CH3   0  -0.653   4.8853  1.1971   9.2517
 0DS  CM4   C  CH3   0  -0.669   4.0768  1.3729  11.6171
 0DS  N     N  NH1   0  -0.633   1.5944  4.2306  11.6946
 0DS  CA    C  CH1   0  -0.219   2.0371  5.5936  11.9328
 0DS  C     C  C     0   0.576   3.4072  5.4256  12.5913
 0DS  O     O  O     0  -0.469   3.5292  5.2049  13.7846
 0DS  CB    C  CH2   0  -0.424   1.0364  6.3742  12.7791
 0DS  CG    C  CH1   0  -0.238   1.2007  7.8994  12.7717
 0DS  CD1   C  CH3   0  -0.667   2.5340  8.3811  13.3345
 0DS  CD2   C  CH3   0  -0.660   0.9595  8.4975  11.3884
 0DS  N1    N  NH1   0  -0.662   4.4597  5.4271  11.7519
 0DS  CA1   C  CH1   0  -0.155   5.7544  4.9555  12.1907
 0DS  C6    C  C     0   0.515   6.3551  5.8308  13.2912
 0DS  O2    O  O     0  -0.471   6.9454  5.3331  14.2348
 0DS  CB1   C  CH2   0  -0.573   6.6970  4.8924  10.9798
 0DS  CG1   C  CR6   0   0.128   8.0584  4.3641  11.3317
 0DS  CD11  C  CR16  0  -0.317   8.2626  2.9948  11.4872
 0DS  CD21  C  CR16  0  -0.300   9.1335  5.2259  11.5266
 0DS  CE1   C  CR16  0  -0.238   9.5110  2.4974  11.8320
 0DS  CE2   C  CR16  0  -0.239  10.3851  4.7327  11.8732
 0DS  CZ    C  CR16  0  -0.267  10.5772  3.3667  12.0276
 0DS  N2    N  NH2   0  -0.797   6.2452  7.1517  13.0931
 0DS  H12   H  HCH2  0   0.270  -0.8369  2.1395  10.6751
 0DS  H13   H  HCH2  0   0.282  -0.1740  0.7046   9.9270
 0DS  HN    H  HNH1  0   0.410  -1.6390  3.7496   9.4019
 0DS  HO    H  HOH1  0   0.474  -2.4778  3.5360   7.0566
 0DS  H22   H  HCH1  0   0.268   1.3448  1.7921  11.4882
 0DS  H31   H  HCH2  0   0.224   2.2934  0.4296   9.6936
 0DS  H32   H  HCH2  0   0.238   2.3721  1.8116   8.6230
 0DS  H4    H  HCH1  0   0.223   4.0052  2.9144  10.1391
 0DS  H51   H  HCH3  0   0.214   4.7987  0.1079   9.2539
 0DS  H52   H  HCH3  0   0.224   4.7592  1.5390   8.2229
 0DS  H53   H  HCH3  0   0.230   5.9006  1.4490   9.5632
 0DS  HM41  H  HCH3  0   0.218   3.8848  0.3022  11.7222
 0DS  HM42  H  HCH3  0   0.236   5.1079  1.5550  11.9274
 0DS  HM43  H  HCH3  0   0.225   3.4350  1.8969  12.3264
 0DS  H     H  HNH1  0   0.406   1.5100  3.6315  12.5023
 0DS  HA    H  HCH1  0   0.282   2.1424  6.0633  10.9543
 0DS  HB2   H  HCH2  0   0.242   0.0401  6.1391  12.3959
 0DS  HB3   H  HCH2  0   0.236   1.0691  6.0059  13.8076
 0DS  HG    H  HCH1  0   0.230   0.4135  8.2784  13.4319
 0DS  HD11  H  HCH3  0   0.214   3.3678  8.1205  12.6792
 0DS  HD12  H  HCH3  0   0.233   2.5344  9.4683  13.4275
 0DS  HD13  H  HCH3  0   0.227   2.7367  7.9624  14.3205
 0DS  HD21  H  HCH3  0   0.226   0.0009  8.1804  10.9735
 0DS  HD22  H  HCH3  0   0.230   0.9545  9.5875  11.4362
 0DS  HD23  H  HCH3  0   0.218   1.7393  8.2131  10.6787
 0DS  H1    H  HNH1  0   0.413   4.3005  5.5426  10.7621
 0DS  HA1   H  HCH1  0   0.282   5.6598  3.9510  12.6140
 0DS  HB21  H  HCH2  0   0.281   6.2315  4.2420  10.2338
 0DS  HB31  H  HCH2  0   0.270   6.7794  5.8856  10.5314
 0DS  HD1   H  HCR6  0   0.264   7.4356  2.3103  11.3333
 0DS  HD2   H  HCR6  0   0.248   8.9907  6.2938  11.4088
 0DS  HE1   H  HCR6  0   0.253   9.6530  1.4302  11.9450
 0DS  HE2   H  HCR6  0   0.253  11.2109  5.4170  12.0205
 0DS  HZ    H  HCR6  0   0.253  11.5523  2.9806  12.2953
 0DS  HN1   H  HNH2  0   0.410   5.7249  7.5332  12.3213
 0DS  HN2   H  HNH2  0   0.401   6.6249  7.8008  13.7626

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
 0DS  C1    O1    double    1.222  0.020  1.222
 0DS  C1    C2    single    1.519  0.020  1.519
 0DS  C2    C3    single    1.532  0.020  1.532
 0DS  C2    H22   single    0.970  0.020  1.090
 0DS  C3    C4    single    1.532  0.020  1.532
 0DS  C3    H31   single    0.970  0.020  1.090
 0DS  C3    H32   single    0.970  0.020  1.090
 0DS  C4    C5    single    1.525  0.020  1.525
 0DS  C4    CM4   single    1.525  0.020  1.525
 0DS  C4    H4    single    0.970  0.020  1.090
 0DS  C5    H51   single    0.970  0.020  1.090
 0DS  C5    H52   single    0.970  0.020  1.090
 0DS  C5    H53   single    0.970  0.020  1.090
 0DS  CM4   HM41  single    0.970  0.020  1.090
 0DS  CM4   HM42  single    0.970  0.020  1.090
 0DS  CM4   HM43  single    0.970  0.020  1.090
 0DS  N     CA    single    1.458  0.019  1.458
 0DS  N     H     single    0.860  0.020  0.860
 0DS  CA    C     single    1.525  0.021  1.525
 0DS  CA    CB    single    1.521  0.033  1.521
 0DS  CA    HA    single    0.970  0.020  0.970
 0DS  C     O     double    1.231  0.020  1.231
 0DS  CB    CG    single    1.534  0.020  1.534
 0DS  CB    HB2   single    0.970  0.020  1.090
 0DS  CB    HB3   single    0.970  0.020  1.090
 0DS  CG    CD1   single    1.525  0.020  1.525
 0DS  CG    CD2   single    1.526  0.020  1.526
 0DS  CG    HG    single    0.970  0.020  1.090
 0DS  CD1   HD11  single    0.970  0.020  1.090
 0DS  CD1   HD12  single    0.970  0.020  1.090
 0DS  CD1   HD13  single    0.970  0.020  1.090
 0DS  CD2   HD21  single    0.970  0.020  1.090
 0DS  CD2   HD22  single    0.970  0.020  1.090
 0DS  CD2   HD23  single    0.970  0.020  1.090
 0DS  N1    CA1   single    1.446  0.020  1.446
 0DS  N1    H1    single    0.860  0.020  1.020
 0DS  CA1   C6    single    1.529  0.020  1.529
 0DS  CA1   CB1   single    1.536  0.020  1.536
 0DS  CA1   HA1   single    0.970  0.020  1.090
 0DS  C6    O2    double    1.219  0.020  1.219
 0DS  CB1   CG1   single    1.502  0.020  1.502
 0DS  CB1   HB21  single    0.970  0.020  1.090
 0DS  CB1   HB31  single    0.970  0.020  1.090
 0DS  CG1   CD11  aromatic  1.393  0.020  1.393
 0DS  CG1   CD21  aromatic  1.392  0.020  1.392
 0DS  CD11  CE1   aromatic  1.387  0.020  1.387
 0DS  CD11  HD1   single    0.930  0.020  1.080
 0DS  CD21  CE2   aromatic  1.389  0.020  1.389
 0DS  CD21  HD2   single    0.930  0.020  1.080
 0DS  CE1   CZ    aromatic  1.390  0.020  1.390
 0DS  CE1   HE1   single    0.930  0.020  1.080
 0DS  CE2   CZ    aromatic  1.388  0.020  1.388
 0DS  CE2   HE2   single    0.930  0.020  1.080
 0DS  CZ    HZ    single    0.930  0.020  1.080
 0DS  N2    HN1   single    0.860  0.020  1.020
 0DS  N2    HN2   single    0.860  0.020  1.020
 0DS  C11   C21   single    1.514  0.020  1.514
 0DS  C11   H12   single    0.970  0.020  1.090
 0DS  C11   H13   single    0.970  0.020  1.090
 0DS  C21   O21   double    1.217  0.020  1.217
 0DS  C21   N3    single    1.352  0.020  1.352
 0DS  N3    O3    single    1.364  0.020  1.364
 0DS  N3    HN    single    0.890  0.020  1.040
 0DS  O3    HO    single    0.850  0.020  0.980
 0DS  C1    N     single    1.348  0.020  1.348
 0DS  C2    C11   single    1.538  0.020  1.538
 0DS  C     N1    single    1.346  0.020  1.346
 0DS  C6    N2    single    1.340  0.020  1.340

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
 0DS  H13   C11   H12   106.34  3.000
 0DS  H13   C11   C2    108.17  3.000
 0DS  H12   C11   C2    108.62  3.000
 0DS  C2    C11   C21   115.25  3.000
 0DS  H13   C11   C21   107.32  3.000
 0DS  H12   C11   C21   110.74  3.000
 0DS  N3    C21   O21   123.17  3.000
 0DS  N3    C21   C11   113.05  3.000
 0DS  O21   C21   C11   123.67  3.000
 0DS  HN    N3    O3    113.93  3.000
 0DS  HN    N3    C21   121.39  3.000
 0DS  O3    N3    C21   119.44  3.000
 0DS  HO    O3    N3    105.93  3.000
 0DS  N     C1    C2    115.25  3.000
 0DS  N     C1    O1    123.28  3.000
 0DS  C2    C1    O1    121.46  3.000
 0DS  H22   C2    C3    108.20  3.000
 0DS  H22   C2    C1    109.13  3.000
 0DS  C3    C2    C1    109.35  3.000
 0DS  H22   C2    C11   105.32  3.000
 0DS  C3    C2    C11   113.74  3.000
 0DS  C1    C2    C11   110.92  3.000
 0DS  H32   C3    H31   106.36  3.000
 0DS  H32   C3    C4    108.84  3.000
 0DS  H31   C3    C4    108.78  3.000
 0DS  H32   C3    C2    109.39  3.000
 0DS  H31   C3    C2    107.95  3.000
 0DS  C4    C3    C2    115.15  3.000
 0DS  H4    C4    CM4   108.07  3.000
 0DS  H4    C4    C5    107.09  3.000
 0DS  CM4   C4    C5    110.48  3.000
 0DS  H4    C4    C3    108.61  3.000
 0DS  CM4   C4    C3    112.78  3.000
 0DS  C5    C4    C3    109.62  3.000
 0DS  H53   C5    H52   107.71  3.000
 0DS  H53   C5    H51   107.65  3.000
 0DS  H52   C5    H51   107.76  3.000
 0DS  H53   C5    C4    111.13  3.000
 0DS  H52   C5    C4    111.42  3.000
 0DS  H51   C5    C4    111.00  3.000
 0DS  HM43  CM4   HM42  106.90  3.000
 0DS  HM43  CM4   HM41  107.74  3.000
 0DS  HM42  CM4   HM41  107.57  3.000
 0DS  HM43  CM4   C4    112.52  3.000
 0DS  HM42  CM4   C4    110.90  3.000
 0DS  HM41  CM4   C4    110.98  3.000
 0DS  H     N     CA    114.00  3.000
 0DS  H     N     C1    118.29  3.000
 0DS  CA    N     C1    124.05  3.000
 0DS  HA    CA    CB    109.00  3.000
 0DS  HA    CA    C     110.00  3.000
 0DS  CB    CA    C     110.50  1.500
 0DS  HA    CA    N     110.00  3.000
 0DS  CB    CA    N     110.40  1.500
 0DS  C     CA    N     111.00  2.800
 0DS  N1    C     O     122.14  3.000
 0DS  N1    C     CA    115.58  3.000
 0DS  O     C     CA    120.80  1.700
 0DS  HB3   CB    HB2   106.54  3.000
 0DS  HB3   CB    CG    109.66  3.000
 0DS  HB2   CB    CG    108.04  3.000
 0DS  HB3   CB    CA    109.27  3.000
 0DS  HB2   CB    CA    107.06  3.000
 0DS  CG    CB    CA    115.84  3.000
 0DS  HG    CG    CD2   107.29  3.000
 0DS  HG    CG    CD1   107.26  3.000
 0DS  CD2   CG    CD1   110.41  3.000
 0DS  HG    CG    CB    105.32  3.000
 0DS  CD2   CG    CB    112.15  3.000
 0DS  CD1   CG    CB    113.94  3.000
 0DS  HD13  CD1   HD12  107.79  3.000
 0DS  HD13  CD1   HD11  108.00  3.000
 0DS  HD12  CD1   HD11  106.78  3.000
 0DS  HD13  CD1   CG    112.02  3.000
 0DS  HD12  CD1   CG    110.27  3.000
 0DS  HD11  CD1   CG    111.76  3.000
 0DS  HD23  CD2   HD22  106.97  3.000
 0DS  HD23  CD2   HD21  107.73  3.000
 0DS  HD22  CD2   HD21  107.64  3.000
 0DS  HD23  CD2   CG    111.97  3.000
 0DS  HD22  CD2   CG    110.64  3.000
 0DS  HD21  CD2   CG    111.68  3.000
 0DS  H1    N1    CA1   118.43  3.000
 0DS  H1    N1    C     119.23  3.000
 0DS  CA1   N1    C     120.70  3.000
 0DS  HA1   CA1   CB1   108.69  3.000
 0DS  HA1   CA1   C6    106.32  3.000
 0DS  CB1   CA1   C6    110.48  3.000
 0DS  HA1   CA1   N1    109.84  3.000
 0DS  CB1   CA1   N1    108.89  3.000
 0DS  C6    CA1   N1    112.55  3.000
 0DS  N2    C6    O2    123.81  3.000
 0DS  N2    C6    CA1   115.19  3.000
 0DS  O2    C6    CA1   120.90  3.000
 0DS  HB31  CB1   HB21  107.02  3.000
 0DS  HB31  CB1   CG1   110.33  3.000
 0DS  HB21  CB1   CG1   109.66  3.000
 0DS  HB31  CB1   CA1   109.42  3.000
 0DS  HB21  CB1   CA1   107.52  3.000
 0DS  CG1   CB1   CA1   112.71  3.000
 0DS  CD21  CG1   CD11  118.67  3.000
 0DS  CD21  CG1   CB1   121.01  3.000
 0DS  CD11  CG1   CB1   120.31  3.000
 0DS  HD1   CD11  CE1   119.68  3.000
 0DS  HD1   CD11  CG1   119.52  3.000
 0DS  CE1   CD11  CG1   120.80  3.000
 0DS  HD2   CD21  CE2   119.71  3.000
 0DS  HD2   CD21  CG1   119.55  3.000
 0DS  CE2   CD21  CG1   120.74  3.000
 0DS  HE1   CE1   CZ    120.09  3.000
 0DS  HE1   CE1   CD11  119.82  3.000
 0DS  CZ    CE1   CD11  120.08  3.000
 0DS  HE2   CE2   CZ    120.09  3.000
 0DS  HE2   CE2   CD21  119.79  3.000
 0DS  CZ    CE2   CD21  120.12  3.000
 0DS  HZ    CZ    CE2   120.21  3.000
 0DS  HZ    CZ    CE1   120.20  3.000
 0DS  CE2   CZ    CE1   119.59  3.000
 0DS  HN2   N2    HN1   117.44  3.000
 0DS  HN2   N2    C6    120.41  3.000
 0DS  HN1   N2    C6    121.98  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
 0DS  CONST_01  CZ    CE1   CD11  CG1      0.00   0.0  0
 0DS  CONST_02  CZ    CE2   CD21  CG1      0.00   0.0  0
 0DS  CONST_03  CE2   CD21  CG1   CD11     0.00   0.0  0
 0DS  CONST_04  CE2   CZ    CE1   CD11     0.00   0.0  0
 0DS  CONST_05  CE1   CD11  CG1   CD21     0.00   0.0  0
 0DS  CONST_06  CE1   CZ    CE2   CD21     0.00   0.0  0
 0DS  CONST_07  CE1   CD11  CG1   CB1    180.00   0.0  0
 0DS  CONST_08  CE2   CD21  CG1   CB1    180.00   0.0  0
 0DS  CONST_09  HE1   CE1   CD11  CG1    180.00   0.0  0
 0DS  CONST_10  HE2   CE2   CD21  CG1    180.00   0.0  0
 0DS  CONST_11  HD2   CD21  CG1   CD11   180.00   0.0  0
 0DS  CONST_12  HZ    CZ    CE1   CD11   180.00   0.0  0
 0DS  CONST_13  HD1   CD11  CG1   CD21   180.00   0.0  0
 0DS  CONST_14  O3    N3    C21   C11    180.00   0.0  0
 0DS  CONST_15  O3    N3    C21   O21      0.00   0.0  0
 0DS  CONST_16  CA    N     C1    O1       0.00   0.0  0
 0DS  CONST_17  CA    N     C1    C2     180.00   0.0  0
 0DS  CONST_19  CA1   N1    C     O        0.00   0.0  0
 0DS  CONST_21  H     N     C1    O1     180.00   0.0  0
 0DS  CONST_22  H1    N1    C     CA       0.00   0.0  0
 0DS  CONST_23  HN1   N2    C6    CA1      0.00   0.0  0
 0DS  CONST_24  HN2   N2    C6    CA1    180.00   0.0  0
 0DS  Var_01    CD11  CG1   CB1   CA1     78.96  30.0  2
 0DS  Var_02    C2    C11   C21   O21     71.67  30.0  1
 0DS  Var_03    C5    C4    C3    C2    -176.30  30.0  3
 0DS  Var_04    CD1   CG    CB    CA     -62.17  30.0  3
 0DS  Var_05    H51   C5    C4    C3     -63.13  30.0  3
 0DS  Var_06    HM41  CM4   C4    C3      56.93  30.0  3
 0DS  Var_07    HD11  CD1   CG    CB      69.08  30.0  3
 0DS  Var_08    HD21  CD2   CG    CB      52.80  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
 0DS  chir_01  C2   C1  C3   C11  positiv
 0DS  chir_02  CA   N   CB   C    negativ
 0DS  chir_03  CA1  N1  CB1  C6   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
 0DS  plan-1  CB1   0.020
 0DS  plan-1  CG1   0.020
 0DS  plan-1  CD11  0.020
 0DS  plan-1  CD21  0.020
 0DS  plan-1  CE1   0.020
 0DS  plan-1  CE2   0.020
 0DS  plan-1  CZ    0.020
 0DS  plan-1  HD1   0.020
 0DS  plan-1  HD2   0.020
 0DS  plan-1  HE1   0.020
 0DS  plan-1  HE2   0.020
 0DS  plan-1  HZ    0.020
 0DS  plan-2  C11   0.020
 0DS  plan-2  C21   0.020
 0DS  plan-2  O21   0.020
 0DS  plan-2  N3    0.020
 0DS  plan-2  O3    0.020
 0DS  plan-2  HN    0.020
 0DS  plan-3  C1    0.020
 0DS  plan-3  O1    0.020
 0DS  plan-3  C2    0.020
 0DS  plan-3  N     0.020
 0DS  plan-3  CA    0.020
 0DS  plan-3  H     0.020
 0DS  plan-4  CA    0.020
 0DS  plan-4  C     0.020
 0DS  plan-4  O     0.020
 0DS  plan-4  N1    0.020
 0DS  plan-4  CA1   0.020
 0DS  plan-4  H1    0.020
 0DS  plan-5  CA1   0.020
 0DS  plan-5  C6    0.020
 0DS  plan-5  O2    0.020
 0DS  plan-5  N2    0.020
 0DS  plan-5  HN1   0.020
 0DS  plan-5  HN2   0.020

