# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:51:51 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF
#
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
 0I5  0I5  N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide  peptide  62  30  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0I5
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
 0I5  O1    O  O2    0  -0.482  -7.1973  -1.1153   1.7031
 0I5  C2    C  CH2   0  -0.191  -6.9413  -1.8710   0.5397
 0I5  C3    C  CH2   0  -0.307  -6.0929  -1.0960  -0.4479
 0I5  N4    N  NT    0  -0.513  -4.8667  -0.6477   0.1900
 0I5  C5    C  CH2   0  -0.335  -5.0794   0.0506   1.4443
 0I5  C6    C  CH2   0  -0.180  -5.9915  -0.7713   2.3414
 0I5  C     C  C     0   0.754  -3.7225  -0.5630  -0.5548
 0I5  O     O  O     0  -0.546  -3.5922  -1.1664  -1.6159
 0I5  N     N  NH1   0  -0.697  -2.7156   0.1894  -0.0358
 0I5  CA    C  CH1   0  -0.191  -1.4563   0.3333  -0.7253
 0I5  C1    C  C     0   0.584  -0.4137   0.7028   0.3196
 0I5  O2    O  O     0  -0.488  -0.6746   1.4467   1.2552
 0I5  CB    C  CH2   0  -0.412  -1.5052   1.4189  -1.8138
 0I5  CG    C  CH1   0  -0.267  -0.2611   1.5360  -2.6978
 0I5  CD1   C  CH3   0  -0.660  -0.0250   0.2729  -3.5224
 0I5  CD2   C  CH3   0  -0.648  -0.3959   2.7450  -3.6181
 0I5  N1    N  NH1   0  -0.642   0.8178   0.2072   0.1364
 0I5  CA1   C  CH1   0  -0.183   1.8996   0.5894   1.0072
 0I5  C4    C  C     0   0.340   2.0543   2.1052   1.0372
 0I5  O3    O  O     0  -0.368   1.9584   2.7908   0.0541
 0I5  CB1   C  CH2   0  -0.469   3.2205  -0.0205   0.5322
 0I5  CG1   C  CH2   0  -0.520   3.2490  -1.5472   0.6345
 0I5  CD    C  CR6   0   0.134   4.5882  -2.0867   0.2151
 0I5  CE1   C  CR16  0  -0.309   5.6047  -2.2641   1.1508
 0I5  CE2   C  CR16  0  -0.308   4.8559  -2.3729  -1.1216
 0I5  CZ1   C  CR16  0  -0.239   6.8580  -2.7190   0.7629
 0I5  CZ2   C  CR16  0  -0.240   6.1081  -2.8265  -1.5146
 0I5  CH    C  CR16  0  -0.272   7.1139  -3.0011  -0.5727
 0I5  CM    C  CH2   0  -0.099   2.3900   2.6627   2.3930
 0I5  H21   H  HCH2  0   0.207  -6.4363  -2.8123   0.7978
 0I5  H22   H  HCH2  0   0.243  -7.9029  -2.1160   0.0871
 0I5  H31   H  HCH2  0   0.265  -5.8573  -1.7325  -1.2969
 0I5  H32   H  HCH2  0   0.232  -6.6584  -0.2334  -0.8227
 0I5  H51   H  HCH2  0   0.254  -4.1410   0.1748   1.9830
 0I5  H52   H  HCH2  0   0.242  -5.5070   1.0463   1.2735
 0I5  H61   H  HCH2  0   0.246  -6.2402  -0.1948   3.2332
 0I5  H62   H  HCH2  0   0.209  -5.4548  -1.6758   2.6599
 0I5  H     H  HNH1  0   0.400  -2.9022   0.8805   0.6725
 0I5  HA    H  HCH1  0   0.274  -1.2047  -0.6292  -1.1729
 0I5  HB2   H  HCH2  0   0.241  -2.3697   1.2064  -2.4491
 0I5  HB3   H  HCH2  0   0.232  -1.7040   2.3805  -1.3296
 0I5  HG    H  HCH1  0   0.230   0.6122   1.7038  -2.0597
 0I5  HD11  H  HCH3  0   0.234   0.8771   0.3670  -4.1285
 0I5  HD12  H  HCH3  0   0.219   0.0912  -0.6248  -2.9114
 0I5  HD13  H  HCH3  0   0.222  -0.8619   0.0929  -4.2018
 0I5  HD21  H  HCH3  0   0.227  -0.5145   3.6690  -3.0500
 0I5  HD22  H  HCH3  0   0.227   0.4859   2.8555  -4.2517
 0I5  HD23  H  HCH3  0   0.215  -1.2639   2.6421  -4.2735
 0I5  H1    H  HNH1  0   0.402   1.0050  -0.3928  -0.6507
 0I5  HA1   H  HCH1  0   0.284   1.6980   0.2336   2.0247
 0I5  HB1   H  HCH2  0   0.260   3.4151   0.2975  -0.4965
 0I5  HB21  H  HCH2  0   0.272   4.0319   0.3864   1.1411
 0I5  HG1   H  HCH2  0   0.259   3.0337  -1.8418   1.6644
 0I5  HG2   H  HCH2  0   0.253   2.4648  -1.9880   0.0142
 0I5  HE1   H  HCR6  0   0.248   5.4121  -2.0491   2.1958
 0I5  HE2   H  HCR6  0   0.247   4.0757  -2.2447  -1.8634
 0I5  HZ1   H  HCR6  0   0.254   7.6337  -2.8556   1.5055
 0I5  HZ2   H  HCR6  0   0.255   6.2983  -3.0455  -2.5575
 0I5  HH1   H  HCR6  0   0.255   8.0890  -3.3576  -0.8780
 0I5  F1    F  F     0  -0.357   2.6648   4.0068   2.3115
 0I5  HM1   H  HCH2  0   0.256   1.5362   2.5004   3.0567
 0I5  HM2   H  HCH2  0   0.247   3.2500   2.1354   2.8164

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
 0I5  O1   C2    single    1.411  0.020  1.411
 0I5  O1   C6    single    1.407  0.020  1.407
 0I5  C2   C3    single    1.515  0.020  1.515
 0I5  C2   H21   single    0.970  0.020  1.090
 0I5  C2   H22   single    0.970  0.020  1.090
 0I5  C3   N4    single    1.453  0.020  1.453
 0I5  C3   H31   single    0.970  0.020  1.090
 0I5  C3   H32   single    0.970  0.020  1.090
 0I5  N4   C5    single    1.451  0.020  1.451
 0I5  N4   C     single    1.368  0.020  1.368
 0I5  C5   C6    single    1.521  0.020  1.521
 0I5  C5   H51   single    0.970  0.020  1.090
 0I5  C5   H52   single    0.970  0.020  1.090
 0I5  C6   H61   single    0.970  0.020  1.090
 0I5  C6   H62   single    0.970  0.020  1.090
 0I5  C    O     double    1.231  0.020  1.231
 0I5  C    N     single    1.360  0.020  1.360
 0I5  N    CA    single    1.458  0.019  1.458
 0I5  N    H     single    0.860  0.020  0.860
 0I5  CA   C1    single    1.522  0.020  1.522
 0I5  CA   CB    single    1.521  0.033  1.521
 0I5  CA   HA    single    0.970  0.020  0.970
 0I5  C1   O2    double    1.223  0.020  1.223
 0I5  C1   N1    single    1.340  0.020  1.340
 0I5  CB   CG    single    1.531  0.020  1.531
 0I5  CB   HB2   single    0.970  0.020  1.090
 0I5  CB   HB3   single    0.970  0.020  1.090
 0I5  CG   CD1   single    1.527  0.020  1.527
 0I5  CG   CD2   single    1.525  0.020  1.525
 0I5  CG   HG    single    0.970  0.020  1.090
 0I5  CD1  HD11  single    0.970  0.020  1.090
 0I5  CD1  HD12  single    0.970  0.020  1.090
 0I5  CD1  HD13  single    0.970  0.020  1.090
 0I5  CD2  HD21  single    0.970  0.020  1.090
 0I5  CD2  HD22  single    0.970  0.020  1.090
 0I5  CD2  HD23  single    0.970  0.020  1.090
 0I5  N1   CA1   single    1.440  0.020  1.440
 0I5  N1   H1    single    0.860  0.020  1.020
 0I5  CA1  C4    single    1.524  0.020  1.524
 0I5  CA1  CB1   single    1.530  0.020  1.530
 0I5  CA1  HA1   single    0.970  0.020  1.090
 0I5  C4   O3    double    1.202  0.020  1.202
 0I5  C4   CM    single    1.504  0.020  1.504
 0I5  CB1  CG1   single    1.530  0.020  1.530
 0I5  CB1  HB1   single    0.970  0.020  1.090
 0I5  CB1  HB21  single    0.970  0.020  1.090
 0I5  CG1  CD    single    1.503  0.020  1.503
 0I5  CG1  HG1   single    0.970  0.020  1.090
 0I5  CG1  HG2   single    0.970  0.020  1.090
 0I5  CD   CE1   aromatic  1.393  0.020  1.393
 0I5  CD   CE2   aromatic  1.393  0.020  1.393
 0I5  CE1  CZ1   aromatic  1.389  0.020  1.389
 0I5  CE1  HE1   single    0.930  0.020  1.080
 0I5  CE2  CZ2   aromatic  1.389  0.020  1.389
 0I5  CE2  HE2   single    0.930  0.020  1.080
 0I5  CZ1  CH    aromatic  1.389  0.020  1.389
 0I5  CZ1  HZ1   single    0.930  0.020  1.080
 0I5  CZ2  CH    aromatic  1.389  0.020  1.389
 0I5  CZ2  HZ2   single    0.930  0.020  1.080
 0I5  CH   HH1   single    0.930  0.020  1.080
 0I5  CM   F1    single    1.374  0.020  1.374
 0I5  CM   HM1   single    0.970  0.020  1.090
 0I5  CM   HM2   single    0.970  0.020  1.090

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
 0I5  C6    O1   C2    110.46  3.000
 0I5  H22   C2   H21   108.08  3.000
 0I5  H22   C2   C3    109.76  3.000
 0I5  H21   C2   C3    109.50  3.000
 0I5  H22   C2   O1    107.61  3.000
 0I5  H21   C2   O1    110.40  3.000
 0I5  C3    C2   O1    111.41  3.000
 0I5  H32   C3   H31   107.77  3.000
 0I5  H32   C3   N4    110.02  3.000
 0I5  H31   C3   N4    109.92  3.000
 0I5  H32   C3   C2    109.64  3.000
 0I5  H31   C3   C2    109.32  3.000
 0I5  N4    C3   C2    110.13  3.000
 0I5  C     N4   C5    124.29  3.000
 0I5  C     N4   C3    119.07  3.000
 0I5  C5    N4   C3    113.84  3.000
 0I5  H52   C5   H51   108.02  3.000
 0I5  H52   C5   C6    110.40  3.000
 0I5  H51   C5   C6    106.66  3.000
 0I5  H52   C5   N4    111.05  3.000
 0I5  H51   C5   N4    110.87  3.000
 0I5  C6    C5   N4    109.74  3.000
 0I5  H62   C6   H61   108.02  3.000
 0I5  H62   C6   C5    108.84  3.000
 0I5  H61   C6   C5    109.48  3.000
 0I5  H62   C6   O1    110.41  3.000
 0I5  H61   C6   O1    107.74  3.000
 0I5  C5    C6   O1    112.25  3.000
 0I5  N     C    O     121.55  3.000
 0I5  N     C    N4    116.48  3.000
 0I5  O     C    N4    121.94  3.000
 0I5  H     N    CA    114.00  3.000
 0I5  H     N    C     120.72  3.000
 0I5  CA    N    C     111.00  2.800
 0I5  HA    CA   CB    109.00  3.000
 0I5  HA    CA   C1    109.75  3.000
 0I5  CB    CA   C1    109.65  3.000
 0I5  HA    CA   N     110.00  3.000
 0I5  CB    CA   N     110.40  1.500
 0I5  C1    CA   N     107.10  3.000
 0I5  N1    C1   O2    121.69  3.000
 0I5  N1    C1   CA    116.49  3.000
 0I5  O2    C1   CA    121.78  3.000
 0I5  HB3   CB   HB2   106.50  3.000
 0I5  HB3   CB   CG    109.62  3.000
 0I5  HB2   CB   CG    108.78  3.000
 0I5  HB3   CB   CA    108.22  3.000
 0I5  HB2   CB   CA    107.40  3.000
 0I5  CG    CB   CA    115.91  3.000
 0I5  HG    CG   CD2   107.50  3.000
 0I5  HG    CG   CD1   108.56  3.000
 0I5  CD2   CG   CD1   110.09  3.000
 0I5  HG    CG   CB    108.88  3.000
 0I5  CD2   CG   CB    109.71  3.000
 0I5  CD1   CG   CB    111.98  3.000
 0I5  HD13  CD1  HD12  107.09  3.000
 0I5  HD13  CD1  HD11  107.58  3.000
 0I5  HD12  CD1  HD11  107.08  3.000
 0I5  HD13  CD1  CG    110.71  3.000
 0I5  HD12  CD1  CG    113.23  3.000
 0I5  HD11  CD1  CG    110.89  3.000
 0I5  HD23  CD2  HD22  107.65  3.000
 0I5  HD23  CD2  HD21  107.80  3.000
 0I5  HD22  CD2  HD21  107.72  3.000
 0I5  HD23  CD2  CG    110.94  3.000
 0I5  HD22  CD2  CG    111.05  3.000
 0I5  HD21  CD2  CG    111.51  3.000
 0I5  H1    N1   CA1   119.39  3.000
 0I5  H1    N1   C1    119.87  3.000
 0I5  CA1   N1   C1    120.63  3.000
 0I5  HA1   CA1  CB1   108.51  3.000
 0I5  HA1   CA1  C4    108.85  3.000
 0I5  CB1   CA1  C4    108.35  3.000
 0I5  HA1   CA1  N1    109.68  3.000
 0I5  CB1   CA1  N1    110.79  3.000
 0I5  C4    CA1  N1    110.61  3.000
 0I5  CM    C4   O3    122.92  3.000
 0I5  CM    C4   CA1   114.15  3.000
 0I5  O3    C4   CA1   122.89  3.000
 0I5  HB21  CB1  HB1   106.48  3.000
 0I5  HB21  CB1  CG1   108.68  3.000
 0I5  HB1   CB1  CG1   110.46  3.000
 0I5  HB21  CB1  CA1   108.63  3.000
 0I5  HB1   CB1  CA1   109.24  3.000
 0I5  CG1   CB1  CA1   113.13  3.000
 0I5  HG2   CG1  HG1   106.56  3.000
 0I5  HG2   CG1  CD    109.64  3.000
 0I5  HG1   CG1  CD    109.98  3.000
 0I5  HG2   CG1  CB1   110.56  3.000
 0I5  HG1   CG1  CB1   109.17  3.000
 0I5  CD    CG1  CB1   110.85  3.000
 0I5  CE2   CD   CE1   118.57  3.000
 0I5  CE2   CD   CG1   120.84  3.000
 0I5  CE1   CD   CG1   120.55  3.000
 0I5  HE1   CE1  CZ1   119.64  3.000
 0I5  HE1   CE1  CD    119.51  3.000
 0I5  CZ1   CE1  CD    120.85  3.000
 0I5  HE2   CE2  CZ2   119.60  3.000
 0I5  HE2   CE2  CD    119.60  3.000
 0I5  CZ2   CE2  CD    120.80  3.000
 0I5  HZ1   CZ1  CH    120.14  3.000
 0I5  HZ1   CZ1  CE1   119.77  3.000
 0I5  CH    CZ1  CE1   120.10  3.000
 0I5  HZ2   CZ2  CH    120.04  3.000
 0I5  HZ2   CZ2  CE2   119.81  3.000
 0I5  CH    CZ2  CE2   120.14  3.000
 0I5  HH1   CH   CZ2   120.16  3.000
 0I5  HH1   CH   CZ1   120.28  3.000
 0I5  CZ2   CH   CZ1   119.55  3.000
 0I5  HM2   CM   HM1   107.90  3.000
 0I5  HM2   CM   F1    109.70  3.000
 0I5  HM1   CM   F1    109.71  3.000
 0I5  HM2   CM   C4    110.23  3.000
 0I5  HM1   CM   C4    108.53  3.000
 0I5  F1    CM   C4    110.72  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
 0I5  CONST_01  CH    CZ1  CE1  CD      0.00   0.0  0
 0I5  CONST_02  CH    CZ2  CE2  CD      0.00   0.0  0
 0I5  CONST_03  CZ2   CE2  CD   CE1     0.00   0.0  0
 0I5  CONST_04  CZ2   CH   CZ1  CE1     0.00   0.0  0
 0I5  CONST_05  CZ1   CE1  CD   CE2     0.00   0.0  0
 0I5  CONST_06  CZ1   CH   CZ2  CE2     0.00   0.0  0
 0I5  CONST_07  CZ1   CE1  CD   CG1   180.00   0.0  0
 0I5  CONST_08  CZ2   CE2  CD   CG1   180.00   0.0  0
 0I5  CONST_09  HZ1   CZ1  CE1  CD    180.00   0.0  0
 0I5  CONST_10  HZ2   CZ2  CE2  CD    180.00   0.0  0
 0I5  CONST_11  HE2   CE2  CD   CE1   180.00   0.0  0
 0I5  CONST_12  HH1   CH   CZ1  CE1   180.00   0.0  0
 0I5  CONST_13  HE1   CE1  CD   CE2   180.00   0.0  0
 0I5  CONST_15  O     C    N4   C5    180.00   0.0  0
 0I5  CONST_17  N     C    N4   C5      0.00   0.0  0
 0I5  CONST_18  CA    N    C    N4    180.00   0.0  0
 0I5  CONST_20  CA    N    C    O       0.00   0.0  0
 0I5  CONST_21  CA1   N1   C1   CA    180.00   0.0  0
 0I5  CONST_22  CA1   N1   C1   O2      0.00   0.0  0
 0I5  CONST_23  H1    N1   C1   CA      0.00   0.0  0
 0I5  Var_01    N4    C3   C2   O1     55.12  30.0  1
 0I5  Var_02    N4    C5   C6   O1    -54.01  30.0  1
 0I5  Var_03    C5    C6   O1   C2     59.65  30.0  1
 0I5  Var_04    C5    N4   C3   C2    -51.18  30.0  1
 0I5  Var_05    C6    C5   N4   C3     50.25  30.0  1
 0I5  Var_06    CE1   CD   CG1  CB1    90.33  30.0  2
 0I5  Var_07    CD    CG1  CB1  CA1  -177.42  30.0  3
 0I5  Var_08    CD1   CG   CB   CA     63.66  30.0  3
 0I5  Var_09    F1    CM   C4   CA1   173.03  30.0  3
 0I5  Var_10    HD11  CD1  CG   CB   -178.75  30.0  3
 0I5  Var_11    HD21  CD2  CG   CB     59.24  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
 0I5  chir_01  CA   N   C1  CB   positiv
 0I5  chir_02  CA1  N1  C4  CB1  positiv

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
 0I5  plan-1  CG1  0.020
 0I5  plan-1  CD   0.020
 0I5  plan-1  CE1  0.020
 0I5  plan-1  CE2  0.020
 0I5  plan-1  CZ1  0.020
 0I5  plan-1  CZ2  0.020
 0I5  plan-1  CH   0.020
 0I5  plan-1  HE1  0.020
 0I5  plan-1  HE2  0.020
 0I5  plan-1  HZ1  0.020
 0I5  plan-1  HZ2  0.020
 0I5  plan-1  HH1  0.020
 0I5  plan-2  C3   0.020
 0I5  plan-2  N4   0.020
 0I5  plan-2  C5   0.020
 0I5  plan-2  C    0.020
 0I5  plan-2  O    0.020
 0I5  plan-2  N    0.020
 0I5  plan-2  CA   0.020
 0I5  plan-2  H    0.020
 0I5  plan-3  CA   0.020
 0I5  plan-3  C1   0.020
 0I5  plan-3  O2   0.020
 0I5  plan-3  N1   0.020
 0I5  plan-3  CA1  0.020
 0I5  plan-3  H1   0.020
 0I5  plan-4  CA1  0.020
 0I5  plan-4  C4   0.020
 0I5  plan-4  O3   0.020
 0I5  plan-4  CM   0.020

