# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 06:38:47 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NCCN)C(C)(C)C
#
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
 INN  INN  N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide  peptide  66  29  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INN
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
 INN  C0    C  CH2   0  -0.583  -4.4697  -0.6359   0.7578
 INN  C     C  C     0   0.525  -5.7273  -0.4939  -0.0698
 INN  O     O  O     0  -0.467  -5.7616  -0.6830  -1.2726
 INN  N     N  NH1   0  -0.376  -6.8122  -0.1605   0.6586
 INN  O4    O  OH1   0  -0.543  -8.0524  -0.2564   0.1014
 INN  C4    C  C     0   0.582  -1.9790  -0.6515   0.6354
 INN  O1    O  O     0  -0.490  -1.8555  -1.0003   1.7999
 INN  CA    C  CH1   0  -0.398  -3.2414   0.0263   0.1289
 INN  CB    C  CH2   0  -0.394  -3.1118   1.5191   0.4786
 INN  C1    C  CH1   0  -0.249  -4.1988   2.4515  -0.0586
 INN  C2    C  CH3   0  -0.664  -4.2174   2.4966  -1.5829
 INN  C3    C  CH3   0  -0.646  -3.9840   3.8517   0.5103
 INN  N1    N  NH1   0  -0.638  -1.0097  -0.7912  -0.2880
 INN  C5    C  CH1   0  -0.176   0.3260  -1.2507   0.0047
 INN  C6    C  CT    0  -0.090   0.6139  -2.6686  -0.5668
 INN  C7    C  CH3   0  -0.641  -0.3673  -3.6470   0.0830
 INN  C8    C  CH3   0  -0.652   0.4435  -2.7232  -2.0850
 INN  C9    C  CH3   0  -0.655   2.0375  -3.0912  -0.1982
 INN  C10   C  C     0   0.578   1.3025  -0.1955  -0.5077
 INN  O2    O  O     0  -0.493   1.1359   0.3582  -1.5860
 INN  N2    N  NH1   0  -0.632   2.3392   0.0624   0.2995
 INN  C11   C  CH1   0  -0.209   3.4002   0.9815  -0.0404
 INN  C13   C  C     0   0.556   4.6802   0.4887   0.6271
 INN  O3    O  O     0  -0.494   4.6590  -0.0121   1.7429
 INN  C12   C  CH3   0  -0.645   3.0909   2.4080   0.4135
 INN  N4    N  NH2   0  -0.799   9.4993   0.7354   0.1039
 INN  C15   C  CH2   0  -0.315   8.1785   1.1537  -0.3313
 INN  C14   C  CH2   0  -0.260   7.1192   0.3273   0.3822
 INN  N3    N  NH1   0  -0.638   5.7963   0.6941  -0.0781
 INN  H01   H  HCH2  0   0.264  -4.6196  -0.2734   1.7769
 INN  H02   H  HCH2  0   0.290  -4.3077  -1.7151   0.8419
 INN  HN    H  HNH1  0   0.415  -6.8024  -0.1895   1.6685
 INN  HO4   H  HOH1  0   0.478  -8.3204   0.6461  -0.1122
 INN  HA    H  HCH1  0   0.269  -3.2927  -0.0913  -0.9570
 INN  HB1   H  HCH2  0   0.235  -3.0707   1.6088   1.5689
 INN  HB2   H  HCH2  0   0.228  -2.1463   1.8819   0.1053
 INN  H1    H  HCH1  0   0.220  -5.1754   2.1023   0.2928
 INN  H21   H  HCH3  0   0.214  -3.2425   2.8014  -1.9721
 INN  H22   H  HCH3  0   0.233  -4.4685   1.5325  -2.0249
 INN  H23   H  HCH3  0   0.227  -4.9552   3.2176  -1.9390
 INN  H31   H  HCH3  0   0.227  -4.7544   4.5408   0.1607
 INN  H32   H  HCH3  0   0.225  -4.0096   3.8506   1.6014
 INN  H33   H  HCH3  0   0.214  -3.0160   4.2548   0.2011
 INN  HN1   H  HNH1  0   0.396  -1.1803  -0.4392  -1.2170
 INN  H5    H  HCH1  0   0.275   0.4099  -1.3198   1.0917
 INN  H71   H  HCH3  0   0.230  -1.4005  -3.4254  -0.1849
 INN  H72   H  HCH3  0   0.232  -0.1540  -4.6645  -0.2491
 INN  H73   H  HCH3  0   0.228  -0.2889  -3.6272   1.1714
 INN  H81   H  HCH3  0   0.234   1.1485  -2.0766  -2.6067
 INN  H82   H  HCH3  0   0.231   0.6131  -3.7433  -2.4352
 INN  H83   H  HCH3  0   0.224  -0.5659  -2.4438  -2.3928
 INN  H91   H  HCH3  0   0.227   2.2103  -3.0265   0.8786
 INN  H92   H  HCH3  0   0.238   2.2011  -4.1290  -0.4917
 INN  H93   H  HCH3  0   0.232   2.7977  -2.4908  -0.6993
 INN  HN2   H  HNH1  0   0.400   2.3858  -0.3743   1.2079
 INN  H11   H  HCH1  0   0.274   3.5213   0.9720  -1.1249
 INN  H121  H  HCH3  0   0.237   2.9426   2.4489   1.4926
 INN  H122  H  HCH3  0   0.240   3.9039   3.0847   0.1504
 INN  H123  H  HCH3  0   0.251   2.1845   2.7642  -0.0745
 INN  HN41  H  HNH2  0   0.354  10.1999   1.1789  -0.4748
 INN  HN42  H  HNH2  0   0.344   9.6693   1.0684   1.0447
 INN  H151  H  HCH2  0   0.229   8.1028   0.9788  -1.4080
 INN  H152  H  HCH2  0   0.209   7.9683   2.2197  -0.1708
 INN  H141  H  HCH2  0   0.242   7.1764   0.4958   1.4587
 INN  H142  H  HCH2  0   0.237   7.3080  -0.7358   0.2073
 INN  HN3   H  HNH1  0   0.403   5.7068   1.0115  -1.0306

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
 INN  N1   C4    single  1.346  0.020  1.346
 INN  N1   C5    single  1.442  0.020  1.442
 INN  N1   HN1   single  0.860  0.020  1.020
 INN  C2   C1    single  1.525  0.020  1.525
 INN  C2   H21   single  0.970  0.020  1.090
 INN  C2   H22   single  0.970  0.020  1.090
 INN  C2   H23   single  0.970  0.020  1.090
 INN  O2   C10   double  1.224  0.020  1.224
 INN  N3   C13   single  1.336  0.020  1.336
 INN  N3   C14   single  1.448  0.020  1.448
 INN  N3   HN3   single  0.860  0.020  1.020
 INN  C4   CA    single  1.520  0.020  1.520
 INN  C4   O1    double  1.222  0.020  1.222
 INN  O4   N     single  1.363  0.020  1.363
 INN  O4   HO4   single  0.850  0.020  0.980
 INN  C5   C6    single  1.556  0.020  1.556
 INN  C5   C10   single  1.526  0.020  1.526
 INN  C5   H5    single  0.970  0.020  1.090
 INN  C6   C8    single  1.529  0.020  1.529
 INN  C6   C9    single  1.530  0.020  1.530
 INN  C6   C7    single  1.530  0.020  1.530
 INN  C8   H81   single  0.970  0.020  1.090
 INN  C8   H82   single  0.970  0.020  1.090
 INN  C8   H83   single  0.970  0.020  1.090
 INN  C9   H91   single  0.970  0.020  1.090
 INN  C9   H92   single  0.970  0.020  1.090
 INN  C9   H93   single  0.970  0.020  1.090
 INN  C10  N2    single  1.339  0.020  1.339
 INN  C11  C12   single  1.529  0.020  1.529
 INN  C11  N2    single  1.444  0.020  1.444
 INN  C11  C13   single  1.525  0.020  1.525
 INN  C11  H11   single  0.970  0.020  1.090
 INN  C12  H121  single  0.970  0.020  1.090
 INN  C12  H122  single  0.970  0.020  1.090
 INN  C12  H123  single  0.970  0.020  1.090
 INN  N    C     single  1.349  0.020  1.349
 INN  N    HN    single  0.890  0.020  1.040
 INN  C    O     double  1.231  0.020  1.231
 INN  C    C0    single  1.512  0.020  1.512
 INN  C0   CA    single  1.531  0.020  1.531
 INN  C0   H01   single  0.970  0.020  1.090
 INN  C0   H02   single  0.970  0.020  1.090
 INN  CA   CB    single  1.521  0.033  1.521
 INN  CA   HA    single  0.970  0.020  0.970
 INN  CB   C1    single  1.530  0.020  1.530
 INN  CB   HB1   single  0.970  0.020  1.090
 INN  CB   HB2   single  0.970  0.020  1.090
 INN  C1   C3    single  1.527  0.020  1.527
 INN  C1   H1    single  0.970  0.020  1.090
 INN  C3   H31   single  0.970  0.020  1.090
 INN  C3   H32   single  0.970  0.020  1.090
 INN  C3   H33   single  0.970  0.020  1.090
 INN  C7   H71   single  0.970  0.020  1.090
 INN  C7   H72   single  0.970  0.020  1.090
 INN  C7   H73   single  0.970  0.020  1.090
 INN  N2   HN2   single  0.860  0.020  1.020
 INN  C13  O3    double  1.223  0.020  1.223
 INN  C14  C15   single  1.521  0.020  1.521
 INN  C14  H141  single  0.970  0.020  1.090
 INN  C14  H142  single  0.970  0.020  1.090
 INN  C15  N4    single  1.452  0.020  1.452
 INN  C15  H151  single  0.970  0.020  1.090
 INN  C15  H152  single  0.970  0.020  1.090
 INN  N4   HN41  single  0.890  0.020  1.040
 INN  N4   HN42  single  0.890  0.020  1.040

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
 INN  H02   C0   H01   106.01  3.000
 INN  H02   C0   CA    109.84  3.000
 INN  H01   C0   CA    110.48  3.000
 INN  H02   C0   C     104.94  3.000
 INN  H01   C0   C     111.43  3.000
 INN  CA    C0   C     113.70  3.000
 INN  N     C    O     123.31  3.000
 INN  O     C    C0    123.31  3.000
 INN  N     C    C0    113.37  3.000
 INN  HN    N    O4    114.55  3.000
 INN  HN    N    C     121.67  3.000
 INN  O4    N    C     119.59  3.000
 INN  HO4   O4   N     106.10  3.000
 INN  N1    C4   CA    114.58  3.000
 INN  CA    C4   O1    121.93  3.000
 INN  N1    C4   O1    123.46  3.000
 INN  HA    CA   CB    109.00  3.000
 INN  HA    CA   C4    108.78  3.000
 INN  CB    CA   C4    106.68  3.000
 INN  HA    CA   C0    108.89  3.000
 INN  CB    CA   C0    113.20  3.000
 INN  C4    CA   C0    109.68  3.000
 INN  HB2   CB   HB1   106.19  3.000
 INN  HB2   CB   C1    107.72  3.000
 INN  HB1   CB   C1    109.05  3.000
 INN  HB2   CB   CA    108.53  3.000
 INN  HB1   CB   CA    108.00  3.000
 INN  C1    CB   CA    116.86  3.000
 INN  H1    C1   C3    107.37  3.000
 INN  H1    C1   C2    108.61  3.000
 INN  C3    C1   C2    110.31  3.000
 INN  H1    C1   CB    109.07  3.000
 INN  C3    C1   CB    109.16  3.000
 INN  C2    C1   CB    112.19  3.000
 INN  H23   C2   H22   107.24  3.000
 INN  H23   C2   H21   107.61  3.000
 INN  H22   C2   H21   107.92  3.000
 INN  H23   C2   C1    110.73  3.000
 INN  H22   C2   C1    112.46  3.000
 INN  H21   C2   C1    110.68  3.000
 INN  H33   C3   H32   107.69  3.000
 INN  H33   C3   H31   107.56  3.000
 INN  H32   C3   H31   107.72  3.000
 INN  H33   C3   C1    110.94  3.000
 INN  H32   C3   C1    111.61  3.000
 INN  H31   C3   C1    111.13  3.000
 INN  HN1   N1   C5    117.06  3.000
 INN  HN1   N1   C4    118.30  3.000
 INN  C5    N1   C4    124.10  3.000
 INN  H5    C5   C10   109.18  3.000
 INN  H5    C5   C6    107.08  3.000
 INN  C10   C5   C6    112.85  3.000
 INN  H5    C5   N1    107.05  3.000
 INN  C10   C5   N1    107.70  3.000
 INN  C6    C5   N1    112.78  3.000
 INN  C9    C6   C8    109.46  3.000
 INN  C9    C6   C7    108.52  3.000
 INN  C8    C6   C7    109.11  3.000
 INN  C7    C6   C5    107.94  3.000
 INN  C9    C6   C5    109.60  3.000
 INN  C8    C6   C5    112.14  3.000
 INN  H73   C7   H72   107.83  3.000
 INN  H73   C7   H71   108.03  3.000
 INN  H72   C7   H71   107.46  3.000
 INN  H73   C7   C6    111.45  3.000
 INN  H72   C7   C6    109.97  3.000
 INN  H71   C7   C6    111.93  3.000
 INN  H83   C8   H82   107.01  3.000
 INN  H83   C8   H81   108.14  3.000
 INN  H82   C8   H81   107.48  3.000
 INN  H83   C8   C6    111.96  3.000
 INN  H82   C8   C6    109.54  3.000
 INN  H81   C8   C6    112.47  3.000
 INN  H93   C9   H92   107.20  3.000
 INN  H93   C9   H91   108.06  3.000
 INN  H92   C9   H91   107.33  3.000
 INN  H93   C9   C6    112.69  3.000
 INN  H92   C9   C6    109.72  3.000
 INN  H91   C9   C6    111.61  3.000
 INN  N2    C10  O2    123.33  3.000
 INN  N2    C10  C5    115.22  3.000
 INN  O2    C10  C5    121.44  3.000
 INN  HN2   N2   C11   116.96  3.000
 INN  HN2   N2   C10   119.68  3.000
 INN  C11   N2   C10   123.33  3.000
 INN  H11   C11  C12   109.00  3.000
 INN  H11   C11  C13   109.82  3.000
 INN  C12   C11  C13   109.96  3.000
 INN  H11   C11  N2    108.05  3.000
 INN  C13   C11  N2    107.94  3.000
 INN  C12   C11  N2    112.04  3.000
 INN  N3    C13  O3    123.98  3.000
 INN  O3    C13  C11   121.12  3.000
 INN  N3    C13  C11   114.86  3.000
 INN  H123  C12  H122  108.02  3.000
 INN  H123  C12  H121  108.54  3.000
 INN  H122  C12  H121  108.49  3.000
 INN  H123  C12  C11   109.91  3.000
 INN  H122  C12  C11   110.90  3.000
 INN  H121  C12  C11   110.89  3.000
 INN  HN42  N4   HN41  105.74  3.000
 INN  HN42  N4   C15   109.67  3.000
 INN  HN41  N4   C15   109.41  3.000
 INN  H152  C15  H151  106.61  3.000
 INN  H152  C15  C14   108.99  3.000
 INN  H151  C15  C14   109.07  3.000
 INN  H152  C15  N4    114.19  3.000
 INN  H151  C15  N4    108.18  3.000
 INN  C14   C15  N4    109.65  3.000
 INN  H142  C14  H141  107.39  3.000
 INN  H142  C14  N3    110.68  3.000
 INN  H141  C14  N3    108.81  3.000
 INN  H142  C14  C15   109.44  3.000
 INN  H141  C14  C15   110.02  3.000
 INN  N3    C14  C15   110.46  3.000
 INN  HN3   N3   C14   117.47  3.000
 INN  HN3   N3   C13   118.23  3.000
 INN  C14   N3   C13   123.81  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
 INN  CONST_01  O4    N    C    C0    180.00   0.0  0
 INN  CONST_02  O4    N    C    O       0.00   0.0  0
 INN  CONST_03  C5    N1   C4   O1      0.00   0.0  0
 INN  CONST_04  C5    N1   C4   CA    180.00   0.0  0
 INN  CONST_05  C11   N2   C10  C5    180.00   0.0  0
 INN  CONST_06  C11   N2   C10  O2      0.00   0.0  0
 INN  CONST_07  C14   N3   C13  C11   180.00   0.0  0
 INN  CONST_08  C14   N3   C13  O3      0.00   0.0  0
 INN  CONST_09  HN    N    C    C0      0.00   0.0  0
 INN  CONST_10  HN1   N1   C4   O1    180.00   0.0  0
 INN  CONST_11  HN2   N2   C10  C5      0.00   0.0  0
 INN  CONST_12  HN3   N3   C13  C11     0.00   0.0  0
 INN  Var_01    CA    C0   C    O      45.46  30.0  3
 INN  Var_02    C2    C1   CB   CA    -63.38  30.0  3
 INN  Var_03    C15   C14  N3   C13  -157.32  30.0  3
 INN  Var_04    N3    C14  C15  N4   -177.76  30.0  2
 INN  Var_05    H21   C2   C1   CB    -56.97  30.0  3
 INN  Var_06    H31   C3   C1   CB   -178.99  30.0  3
 INN  Var_07    H81   C8   C6   C5     62.95  30.0  3
 INN  Var_08    H91   C9   C6   C5     54.36  30.0  3
 INN  Var_09    H71   C7   C6   C5     64.11  30.0  3
 INN  Var_10    HN41  N4   C15  C14   171.05  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
 INN  chir_01  CA   C4  C0   CB   negativ
 INN  chir_02  C5   N1  C6   C10  negativ
 INN  chir_03  C11  N2  C12  C13  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
 INN  plan-1  C0   0.020
 INN  plan-1  C    0.020
 INN  plan-1  O    0.020
 INN  plan-1  N    0.020
 INN  plan-1  O4   0.020
 INN  plan-1  HN   0.020
 INN  plan-2  C4   0.020
 INN  plan-2  O1   0.020
 INN  plan-2  CA   0.020
 INN  plan-2  N1   0.020
 INN  plan-2  C5   0.020
 INN  plan-2  HN1  0.020
 INN  plan-3  C5   0.020
 INN  plan-3  C10  0.020
 INN  plan-3  O2   0.020
 INN  plan-3  N2   0.020
 INN  plan-3  C11  0.020
 INN  plan-3  HN2  0.020
 INN  plan-4  C11  0.020
 INN  plan-4  C13  0.020
 INN  plan-4  O3   0.020
 INN  plan-4  C14  0.020
 INN  plan-4  N3   0.020
 INN  plan-4  HN3  0.020

