# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 11:47:39 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(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
 002  002  N-[(2R)-2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]-L-isoleucyl-L-leucine  ligand  67  32  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_002
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
 002  C1    C  CH1   0  -0.203  -1.0933   0.2712   0.4954
 002  C2    C  CH1   0  -0.229  -1.1701   1.8007   0.7366
 002  C3    C  CH2   0  -0.443  -2.4125   2.2521   1.5072
 002  C4    C  CH3   0  -0.680  -2.5792   1.6271   2.8869
 002  C5    C  C     0   0.618   1.2863  -0.2807   0.7029
 002  C6    C  C     0   0.579  -2.1705  -0.2186  -0.4617
 002  C7    C  CH1   0  -0.175  -4.5120  -0.8230  -0.7021
 002  C8    C  CH2   0  -0.469  -5.7153  -1.1021   0.2044
 002  C10   C  CH2   0  -0.587   2.9296   0.6535  -0.9958
 002  C11   C  C     0   0.551  -4.8695   0.2989  -1.6652
 002  C12   C  CH3   0  -0.668  -1.0204   2.5937  -0.5554
 002  N3    N  NH1   0  -0.651   0.1850  -0.1118  -0.0508
 002  O6    O  O     0  -0.483  -1.9645  -0.3697  -1.6561
 002  O1    O  O     0  -0.427  -4.6507   1.4656  -1.4699
 002  O2    O  OH1   0  -0.543   4.8673   3.5345   0.1956
 002  C13   C  CH1   0  -0.241  -5.5484  -2.2960   1.1484
 002  C20   C  CH3   0  -0.650  -6.7732  -2.3937   2.0529
 002  C21   C  CH3   0  -0.661  -5.3263  -3.5991   0.3896
 002  N1    N  NH1   0  -0.374   4.4085   2.4713  -0.5198
 002  O3    O  O     0  -0.457   2.4445   2.3808   0.5977
 002  C22   C  CH1   0  -0.410   2.5648  -0.5334  -0.0933
 002  C23   C  CH2   0  -0.505   3.7144  -0.9398   0.8344
 002  O4    O  O     0  -0.492   1.2581  -0.2786   1.9230
 002  N2    N  NH1   0  -0.645  -3.3686  -0.4637   0.0921
 002  C14   C  CR6   0   0.131   4.9778  -1.2568   0.0819
 002  C15   C  CR16  0  -0.339   6.1143  -0.4641   0.2170
 002  C16   C  CR16  0  -0.236   7.2737  -0.7471  -0.4961
 002  C17   C  CR16  0  -0.272   7.3126  -1.8325  -1.3592
 002  C18   C  CR16  0  -0.238   6.1867  -2.6361  -1.4978
 002  C19   C  CR16  0  -0.302   5.0326  -2.3490  -0.7839
 002  H1    H  HCH1  0   0.283  -1.2136  -0.2390   1.4540
 002  H2    H  HCH1  0   0.250  -0.3027   2.0200   1.3658
 002  H31   H  HCH2  0   0.225  -3.3101   2.0977   0.9026
 002  H32   H  HCH2  0   0.236  -2.3311   3.3351   1.6334
 002  H41   H  HCH3  0   0.242  -3.3929   2.1057   3.4317
 002  H42   H  HCH3  0   0.206  -2.8079   0.5592   2.8600
 002  H43   H  HCH3  0   0.232  -1.6707   1.7384   3.4810
 002  H7    H  HCH1  0   0.288  -4.2832  -1.7150  -1.2910
 002  H81   H  HCH2  0   0.251  -5.9314  -0.1996   0.7863
 002  H82   H  HCH2  0   0.260  -6.5901  -1.2766  -0.4273
 002  H101  H  HCH2  0   0.273   3.7669   0.3715  -1.6360
 002  H102  H  HCH2  0   0.286   2.1079   0.8795  -1.6797
 002  H121  H  HCH3  0   0.230  -0.9359   3.6576  -0.3299
 002  H122  H  HCH3  0   0.229  -0.1202   2.3101  -1.0997
 002  H123  H  HCH3  0   0.224  -1.8799   2.4654  -1.2148
 002  HN3   H  HNH1  0   0.394   0.2624  -0.1376  -1.0558
 002  HO2   H  HOH1  0   0.479   4.6706   4.3184  -0.3333
 002  H13   H  HCH1  0   0.224  -4.6784  -2.1289   1.7937
 002  H201  H  HCH3  0   0.232  -6.6764  -3.2262   2.7504
 002  H202  H  HCH3  0   0.229  -6.9097  -1.4820   2.6372
 002  H203  H  HCH3  0   0.218  -7.6817  -2.5531   1.4676
 002  H211  H  HCH3  0   0.231  -4.3961  -3.5933  -0.1803
 002  H212  H  HCH3  0   0.235  -5.2747  -4.4431   1.0788
 002  H213  H  HCH3  0   0.219  -6.1442  -3.7896  -0.3097
 002  HN1   H  HNH1  0   0.412   5.1138   1.9828  -1.0531
 002  H22   H  HCH1  0   0.293   2.3558  -1.3697  -0.7701
 002  H231  H  HCH2  0   0.253   3.9039  -0.1480   1.5617
 002  H232  H  HCH2  0   0.266   3.4048  -1.8152   1.4095
 002  HN2   H  HNH1  0   0.398  -3.4999  -0.2897   1.0753
 002  HO5   H  HOH1  0   0.485  -5.7889   0.5586  -3.3001
 002  H15   H  HCR6  0   0.255   6.1006   0.3787   0.8982
 002  H16   H  HCR6  0   0.255   8.1462  -0.1180  -0.3739
 002  H17   H  HCR6  0   0.254   8.2130  -2.0550  -1.9173
 002  H18   H  HCR6  0   0.255   6.2084  -3.4899  -2.1629
 002  H19   H  HCR6  0   0.248   4.1626  -2.9860  -0.8992
 002  C9    C  C     0   0.538   3.2244   1.9096  -0.2100
 002  O5    O  OH1   0  -0.589  -5.5080  -0.1707  -2.7269

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
 002  C1   C2    single    1.550  0.020  1.550
 002  C1   C6    single    1.522  0.020  1.522
 002  C1   N3    single    1.442  0.020  1.442
 002  C1   H1    single    0.970  0.020  1.090
 002  C2   C3    single    1.530  0.020  1.530
 002  C2   C12   single    1.523  0.020  1.523
 002  C2   H2    single    0.970  0.020  1.090
 002  C3   C4    single    1.524  0.020  1.524
 002  C3   H31   single    0.970  0.020  1.090
 002  C3   H32   single    0.970  0.020  1.090
 002  C4   H41   single    0.970  0.020  1.090
 002  C4   H42   single    0.970  0.020  1.090
 002  C4   H43   single    0.970  0.020  1.090
 002  C5   N3    single    1.345  0.020  1.345
 002  C5   C22   single    1.527  0.020  1.527
 002  C5   O4    double    1.220  0.020  1.220
 002  C6   O6    double    1.221  0.020  1.221
 002  C6   N2    single    1.342  0.020  1.342
 002  C7   C8    single    1.532  0.020  1.532
 002  C7   C11   single    1.521  0.020  1.521
 002  C7   N2    single    1.438  0.020  1.438
 002  C7   H7    single    0.970  0.020  1.090
 002  C8   C13   single    1.531  0.020  1.531
 002  C8   H81   single    0.970  0.020  1.090
 002  C8   H82   single    0.970  0.020  1.090
 002  C9   C10   single    1.511  0.020  1.511
 002  C9   N1    single    1.347  0.020  1.347
 002  C9   O3    double    1.218  0.020  1.218
 002  C10  C22   single    1.535  0.020  1.535
 002  C10  H101  single    0.970  0.020  1.090
 002  C10  H102  single    0.970  0.020  1.090
 002  C11  O1    double    1.203  0.020  1.203
 002  C11  O5    single    1.325  0.020  1.325
 002  C12  H121  single    0.970  0.020  1.090
 002  C12  H122  single    0.970  0.020  1.090
 002  C12  H123  single    0.970  0.020  1.090
 002  N3   HN3   single    0.860  0.020  1.020
 002  O2   N1    single    1.361  0.020  1.361
 002  O2   HO2   single    0.850  0.020  0.980
 002  C13  C20   single    1.526  0.020  1.526
 002  C13  C21   single    1.524  0.020  1.524
 002  C13  H13   single    0.970  0.020  1.090
 002  C20  H201  single    0.970  0.020  1.090
 002  C20  H202  single    0.970  0.020  1.090
 002  C20  H203  single    0.970  0.020  1.090
 002  C21  H211  single    0.970  0.020  1.090
 002  C21  H212  single    0.970  0.020  1.090
 002  C21  H213  single    0.970  0.020  1.090
 002  N1   HN1   single    0.860  0.020  1.020
 002  C22  C23   single    1.532  0.020  1.532
 002  C22  H22   single    0.970  0.020  1.090
 002  C23  C14   single    1.504  0.020  1.504
 002  C23  H231  single    0.970  0.020  1.090
 002  C23  H232  single    0.970  0.020  1.090
 002  N2   HN2   single    0.860  0.020  1.020
 002  O5   HO5   single    0.850  0.020  0.980
 002  C14  C15   aromatic  1.392  0.020  1.392
 002  C14  C19   aromatic  1.395  0.020  1.395
 002  C15  C16   aromatic  1.390  0.020  1.390
 002  C15  H15   single    0.930  0.020  1.080
 002  C16  C17   aromatic  1.387  0.020  1.387
 002  C16  H16   single    0.930  0.020  1.080
 002  C17  C18   aromatic  1.390  0.020  1.390
 002  C17  H17   single    0.930  0.020  1.080
 002  C18  C19   aromatic  1.387  0.020  1.387
 002  C18  H18   single    0.930  0.020  1.080
 002  C19  H19   single    0.930  0.020  1.080

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
 002  H1    C1   N3    107.82  3.000
 002  H1    C1   C6    108.87  3.000
 002  N3    C1   C6    107.69  3.000
 002  H1    C1   C2    108.59  3.000
 002  N3    C1   C2    111.40  3.000
 002  C6    C1   C2    112.35  3.000
 002  H2    C2   C12   107.79  3.000
 002  H2    C2   C3    107.16  3.000
 002  C12   C2   C3    110.69  3.000
 002  H2    C2   C1    104.36  3.000
 002  C12   C2   C1    112.14  3.000
 002  C3    C2   C1    114.19  3.000
 002  H32   C3   H31   105.36  3.000
 002  H32   C3   C4    108.05  3.000
 002  H31   C3   C4    110.67  3.000
 002  H32   C3   C2    106.85  3.000
 002  H31   C3   C2    110.27  3.000
 002  C4    C3   C2    115.08  3.000
 002  H43   C4   H42   106.71  3.000
 002  H43   C4   H41   107.73  3.000
 002  H42   C4   H41   106.57  3.000
 002  H43   C4   C3    111.10  3.000
 002  H42   C4   C3    113.68  3.000
 002  H41   C4   C3    110.74  3.000
 002  O4    C5   C22   122.74  3.000
 002  O4    C5   N3    122.75  3.000
 002  C22   C5   N3    114.46  3.000
 002  N2    C6   O6    122.10  3.000
 002  N2    C6   C1    115.53  3.000
 002  O6    C6   C1    122.37  3.000
 002  H7    C7   N2    109.57  3.000
 002  H7    C7   C11   108.06  3.000
 002  N2    C7   C11   110.63  3.000
 002  H7    C7   C8    109.54  3.000
 002  N2    C7   C8    110.07  3.000
 002  C11   C7   C8    108.93  3.000
 002  H82   C8   H81   106.29  3.000
 002  H82   C8   C13   108.61  3.000
 002  H81   C8   C13   109.67  3.000
 002  H82   C8   C7    108.40  3.000
 002  H81   C8   C7    108.61  3.000
 002  C13   C8   C7    114.91  3.000
 002  H102  C10  H101  105.27  3.000
 002  H102  C10  C22   110.44  3.000
 002  H101  C10  C22   109.12  3.000
 002  H102  C10  C9    107.47  3.000
 002  H101  C10  C9    111.74  3.000
 002  C22   C10  C9    112.55  3.000
 002  O5    C11  O1    124.16  3.000
 002  O5    C11  C7    111.05  3.000
 002  O1    C11  C7    124.74  3.000
 002  H123  C12  H122  108.57  3.000
 002  H123  C12  H121  107.50  3.000
 002  H122  C12  H121  107.05  3.000
 002  H123  C12  C2    111.96  3.000
 002  H122  C12  C2    111.67  3.000
 002  H121  C12  C2    109.88  3.000
 002  HN3   N3   C5    119.50  3.000
 002  HN3   N3   C1    116.90  3.000
 002  C5    N3   C1    123.16  3.000
 002  HO2   O2   N1    106.11  3.000
 002  H13   C13  C21   107.93  3.000
 002  H13   C13  C20   107.33  3.000
 002  C21   C13  C20   110.94  3.000
 002  H13   C13  C8    109.31  3.000
 002  C21   C13  C8    112.06  3.000
 002  C20   C13  C8    109.14  3.000
 002  H203  C20  H202  107.74  3.000
 002  H203  C20  H201  107.76  3.000
 002  H202  C20  H201  107.84  3.000
 002  H203  C20  C13   111.06  3.000
 002  H202  C20  C13   111.37  3.000
 002  H201  C20  C13   110.91  3.000
 002  H213  C21  H212  107.74  3.000
 002  H213  C21  H211  107.75  3.000
 002  H212  C21  H211  107.09  3.000
 002  H213  C21  C13   111.01  3.000
 002  H212  C21  C13   110.72  3.000
 002  H211  C21  C13   112.32  3.000
 002  HN1   N1   O2    114.82  3.000
 002  HN1   N1   C9    122.26  3.000
 002  O2    N1   C9    120.08  3.000
 002  H22   C22  C23   108.34  3.000
 002  H22   C22  C10   105.80  3.000
 002  C23   C22  C10   112.51  3.000
 002  H22   C22  C5    106.77  3.000
 002  C23   C22  C5    110.87  3.000
 002  C10   C22  C5    112.18  3.000
 002  H232  C23  H231  106.25  3.000
 002  H232  C23  C14   109.42  3.000
 002  H231  C23  C14   109.89  3.000
 002  H232  C23  C22   108.59  3.000
 002  H231  C23  C22   109.95  3.000
 002  C14   C23  C22   112.53  3.000
 002  HN2   N2   C7    118.61  3.000
 002  HN2   N2   C6    119.18  3.000
 002  C7    N2   C6    121.84  3.000
 002  C19   C14  C15   118.30  3.000
 002  C19   C14  C23   120.56  3.000
 002  C15   C14  C23   121.13  3.000
 002  H15   C15  C16   119.42  3.000
 002  H15   C15  C14   119.57  3.000
 002  C16   C15  C14   121.00  3.000
 002  H16   C16  C17   120.15  3.000
 002  H16   C16  C15   119.73  3.000
 002  C17   C16  C15   120.12  3.000
 002  H17   C17  C18   120.24  3.000
 002  H17   C17  C16   120.32  3.000
 002  C18   C17  C16   119.44  3.000
 002  H18   C18  C19   119.75  3.000
 002  H18   C18  C17   120.06  3.000
 002  C19   C18  C17   120.19  3.000
 002  H19   C19  C18   119.42  3.000
 002  H19   C19  C14   119.64  3.000
 002  C18   C19  C14   120.94  3.000
 002  O3    C9   N1    123.67  3.000
 002  O3    C9   C10   122.80  3.000
 002  N1    C9   C10   113.50  3.000
 002  HO5   O5   C11   110.30  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
 002  CONST_01  C17   C16  C15  C14     0.00   0.0  0
 002  CONST_02  C17   C18  C19  C14     0.00   0.0  0
 002  CONST_03  C18   C19  C14  C15     0.00   0.0  0
 002  CONST_04  C18   C17  C16  C15     0.00   0.0  0
 002  CONST_05  C19   C14  C15  C16     0.00   0.0  0
 002  CONST_06  C19   C18  C17  C16     0.00   0.0  0
 002  CONST_07  C16   C15  C14  C23   180.00   0.0  0
 002  CONST_08  C18   C19  C14  C23   180.00   0.0  0
 002  CONST_09  H16   C16  C15  C14   180.00   0.0  0
 002  CONST_10  H18   C18  C19  C14   180.00   0.0  0
 002  CONST_11  H19   C19  C14  C15   180.00   0.0  0
 002  CONST_12  H17   C17  C16  C15   180.00   0.0  0
 002  CONST_13  H15   C15  C16  C17   180.00   0.0  0
 002  CONST_14  C7    N2   C6   C1    180.00   0.0  0
 002  CONST_15  C22   C5   N3   C1    180.00   0.0  0
 002  CONST_16  O4    C5   N3   C1      0.00   0.0  0
 002  CONST_17  O6    C6   N2   C7      0.00   0.0  0
 002  CONST_18  O2    N1   C9   C10   180.00   0.0  0
 002  CONST_19  O3    C9   N1   O2      0.00   0.0  0
 002  CONST_20  HN2   N2   C6   C1      0.00   0.0  0
 002  CONST_21  HN1   N1   C9   C10     0.00   0.0  0
 002  CONST_22  HN3   N3   C5   C22     0.00   0.0  0
 002  CONST_23  HO5   O5   C11  C7    180.00   0.0  0
 002  Var_01    C15   C14  C23  C22   114.04  30.0  2
 002  Var_02    C20   C13  C8   C7    176.02  30.0  3
 002  Var_03    C22   C10  C9   N1    127.35  30.0  3
 002  Var_04    H41   C4   C3   C2    171.34  30.0  3
 002  Var_05    H201  C20  C13  C8   -179.01  30.0  3
 002  Var_06    H211  C21  C13  C8     63.99  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
 002  chir_01  C1   C2  C6   N3   negativ
 002  chir_02  C2   C1  C3   C12  positiv
 002  chir_03  C7   N2  C8   C11  negativ
 002  chir_04  C22  C5  C10  C23  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
 002  plan-1  C23  0.020
 002  plan-1  C14  0.020
 002  plan-1  C15  0.020
 002  plan-1  C16  0.020
 002  plan-1  C17  0.020
 002  plan-1  C18  0.020
 002  plan-1  C19  0.020
 002  plan-1  H15  0.020
 002  plan-1  H16  0.020
 002  plan-1  H17  0.020
 002  plan-1  H18  0.020
 002  plan-1  H19  0.020
 002  plan-2  C1   0.020
 002  plan-2  C5   0.020
 002  plan-2  N3   0.020
 002  plan-2  C22  0.020
 002  plan-2  O4   0.020
 002  plan-2  HN3  0.020
 002  plan-3  C1   0.020
 002  plan-3  C6   0.020
 002  plan-3  C7   0.020
 002  plan-3  O6   0.020
 002  plan-3  N2   0.020
 002  plan-3  HN2  0.020
 002  plan-4  C10  0.020
 002  plan-4  O2   0.020
 002  plan-4  N1   0.020
 002  plan-4  O3   0.020
 002  plan-4  HN1  0.020
 002  plan-4  C9   0.020
 002  plan-5  C7   0.020
 002  plan-5  C11  0.020
 002  plan-5  O1   0.020
 002  plan-5  HO5  0.020
 002  plan-5  O5   0.020

