# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 16:03:17 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(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
 EP0  EP0  N-[(3R)-4-ethoxy-3-hydroxy-4-oxobutanoyl]-L-isoleucyl-L-proline  ligand  54  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EP0
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
 EP0  O1    O  O     0  -0.442  -4.8388   0.1208   2.5798
 EP0  C1    C  C     0   0.560  -4.7128  -0.1052   1.4034
 EP0  C2    C  CH1   0  -0.071  -3.4652  -0.7263   0.7917
 EP0  O2    O  OH1   0  -0.648  -2.6382  -1.2668   1.7777
 EP0  C3    C  CH2   0  -0.620  -2.7365   0.3082  -0.0683
 EP0  C4    C  C     0   0.573  -1.5031  -0.3139  -0.6912
 EP0  O4    O  O     0  -0.497  -1.5665  -1.3666  -1.3080
 EP0  C5    C  CH2   0  -0.181  -6.8393   0.8081   0.8999
 EP0  C6    C  CH3   0  -0.689  -7.6968   1.0042  -0.3257
 EP0  O5    O  O2    0  -0.452  -5.6179   0.1698   0.4837
 EP0  N     N  NH1   0  -0.626  -0.3716   0.3913  -0.5282
 EP0  CA    C  CH1   0  -0.230   0.9180  -0.0221  -1.0118
 EP0  C     C  C     0   0.603   1.8885  -0.1284   0.1635
 EP0  O     O  O     0  -0.492   1.6281   0.3348   1.2655
 EP0  CB    C  CH1   0  -0.238   1.4242   0.8662  -2.1790
 EP0  CG1   C  CH2   0  -0.418   1.1766   2.3640  -1.9898
 EP0  CG2   C  CH3   0  -0.661   0.7908   0.3935  -3.4849
 EP0  CD1   C  CH3   0  -0.682   1.8681   3.0124  -0.7975
 EP0  N2    N  NR5   0  -0.483   3.0435  -0.7801  -0.0567
 EP0  CA1   C  CR15  0  -0.149   3.9595  -0.9724   1.0523
 EP0  C7    C  C     0   0.541   4.4672   0.3470   1.5906
 EP0  O3    O  O     0  -0.432   4.6671   1.3252   0.9191
 EP0  CB1   C  CH2   0  -0.487   5.1027  -1.7983   0.4419
 EP0  CG3   C  CH2   0  -0.467   4.4108  -2.5604  -0.6818
 EP0  CD3   C  CH2   0  -0.286   3.4504  -1.5241  -1.2452
 EP0  OXT   O  OH1   0  -0.591   4.7371   0.2664   2.8859
 EP0  H2    H  HCH1  0   0.283  -3.7763  -1.5571   0.1529
 EP0  HO2   H  HOH1  0   0.449  -2.4170  -0.5805   2.4173
 EP0  H3    H  HCH2  0   0.293  -3.3823   0.6476  -0.8813
 EP0  H3A   H  HCH2  0   0.272  -2.4887   1.1901   0.5288
 EP0  H5    H  HCH2  0   0.239  -6.6058   1.7638   1.3726
 EP0  H5A   H  HCH2  0   0.239  -7.3454   0.1805   1.6356
 EP0  H6    H  HCH3  0   0.237  -7.2028   1.6342  -1.0652
 EP0  H6A   H  HCH3  0   0.238  -7.9547   0.0533  -0.7917
 EP0  H6B   H  HCH3  0   0.241  -8.6244   1.4965  -0.0349
 EP0  HN    H  HNH1  0   0.402  -0.4034   1.2114   0.0559
 EP0  HA    H  HCH1  0   0.286   0.7883  -1.0326  -1.4071
 EP0  HB    H  HCH1  0   0.244   2.5057   0.7238  -2.2657
 EP0  HG1   H  HCH2  0   0.232   1.5198   2.8578  -2.9030
 EP0  HG1A  H  HCH2  0   0.217   0.0996   2.5510  -1.9432
 EP0  HG2   H  HCH3  0   0.226  -0.2936   0.5193  -3.4704
 EP0  HG2A  H  HCH3  0   0.235   1.1787   0.9630  -4.3302
 EP0  HG2B  H  HCH3  0   0.230   1.0012  -0.6612  -3.6700
 EP0  HD1   H  HCH3  0   0.232   1.7818   4.0979  -0.8557
 EP0  HD1A  H  HCH3  0   0.220   1.4387   2.7088   0.1565
 EP0  HD1B  H  HCH3  0   0.227   2.9294   2.7632  -0.7676
 EP0  HA1   H  HCR5  0   0.288   3.4735  -1.5329   1.8557
 EP0  HB1   H  HCH2  0   0.255   5.8710  -1.1435   0.0246
 EP0  HB1A  H  HCH2  0   0.273   5.5749  -2.4428   1.1809
 EP0  HG3   H  HCH2  0   0.263   5.1072  -2.9295  -1.4332
 EP0  HG3A  H  HCH2  0   0.249   3.8565  -3.4121  -0.2833
 EP0  HD3   H  HCH2  0   0.263   2.5972  -1.9744  -1.7505
 EP0  HD3A  H  HCH2  0   0.251   3.9612  -0.8722  -1.9589
 EP0  HXT   H  HOH1  0   0.483   5.1203   1.0994   3.2003

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
 EP0  N    CA    single  1.438  0.020  1.438
 EP0  N    C4    single  1.343  0.020  1.343
 EP0  CA   C     single  1.528  0.020  1.528
 EP0  CA   CB    single  1.552  0.020  1.552
 EP0  C    O     double  1.223  0.020  1.223
 EP0  C    N2    single  1.344  0.020  1.344
 EP0  CB   CG1   single  1.530  0.020  1.530
 EP0  CB   CG2   single  1.526  0.020  1.526
 EP0  CG1  CD1   single  1.523  0.020  1.523
 EP0  N2   CA1   single  1.451  0.020  1.451
 EP0  N2   CD3   single  1.460  0.020  1.460
 EP0  CA1  C7    single  1.513  0.020  1.513
 EP0  CA1  CB1   single  1.537  0.020  1.537
 EP0  C7   O3    double  1.203  0.020  1.203
 EP0  C7   OXT   single  1.326  0.020  1.326
 EP0  CB1  CG3   single  1.524  0.020  1.524
 EP0  CG3  CD3   single  1.521  0.020  1.521
 EP0  O1   C1    double  1.205  0.020  1.205
 EP0  C1   C2    single  1.522  0.020  1.522
 EP0  C1   O5    single  1.319  0.020  1.319
 EP0  C2   O2    single  1.396  0.020  1.396
 EP0  C2   C3    single  1.530  0.020  1.530
 EP0  C3   C4    single  1.515  0.020  1.515
 EP0  C4   O4    double  1.222  0.020  1.222
 EP0  C5   C6    single  1.509  0.020  1.509
 EP0  C5   O5    single  1.440  0.020  1.440
 EP0  N    HN    single  0.860  0.020  1.020
 EP0  CA   HA    single  0.970  0.020  1.090
 EP0  CB   HB    single  0.970  0.020  1.090
 EP0  CG1  HG1   single  0.970  0.020  1.090
 EP0  CG1  HG1A  single  0.970  0.020  1.090
 EP0  CG2  HG2   single  0.970  0.020  1.090
 EP0  CG2  HG2A  single  0.970  0.020  1.090
 EP0  CG2  HG2B  single  0.970  0.020  1.090
 EP0  CD1  HD1   single  0.970  0.020  1.090
 EP0  CD1  HD1A  single  0.970  0.020  1.090
 EP0  CD1  HD1B  single  0.970  0.020  1.090
 EP0  CA1  HA1   single  0.970  0.020  1.090
 EP0  CB1  HB1   single  0.970  0.020  1.090
 EP0  CB1  HB1A  single  0.970  0.020  1.090
 EP0  CG3  HG3   single  0.970  0.020  1.090
 EP0  CG3  HG3A  single  0.970  0.020  1.090
 EP0  CD3  HD3   single  0.970  0.020  1.090
 EP0  CD3  HD3A  single  0.970  0.020  1.090
 EP0  C2   H2    single  0.970  0.020  1.090
 EP0  O2   HO2   single  0.850  0.020  0.980
 EP0  C3   H3    single  0.970  0.020  1.090
 EP0  C3   H3A   single  0.970  0.020  1.090
 EP0  C5   H5    single  0.970  0.020  1.090
 EP0  C5   H5A   single  0.970  0.020  1.090
 EP0  C6   H6    single  0.970  0.020  1.090
 EP0  C6   H6A   single  0.970  0.020  1.090
 EP0  C6   H6B   single  0.970  0.020  1.090
 EP0  OXT  HXT   single  0.850  0.020  0.980

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
 EP0  O5    C1   C2    111.55  3.000
 EP0  O5    C1   O1    124.75  3.000
 EP0  C2    C1   O1    123.70  3.000
 EP0  H2    C2   C3    108.72  3.000
 EP0  H2    C2   O2    106.68  3.000
 EP0  C3    C2   O2    112.13  3.000
 EP0  H2    C2   C1    108.16  3.000
 EP0  C3    C2   C1    109.90  3.000
 EP0  O2    C2   C1    111.09  3.000
 EP0  HO2   O2   C2    109.21  3.000
 EP0  H3A   C3   H3    106.85  3.000
 EP0  H3A   C3   C4    111.78  3.000
 EP0  H3    C3   C4    107.63  3.000
 EP0  H3A   C3   C2    110.26  3.000
 EP0  H3    C3   C2    110.30  3.000
 EP0  C4    C3   C2    109.94  3.000
 EP0  N     C4   O4    123.87  3.000
 EP0  O4    C4   C3    121.26  3.000
 EP0  N     C4   C3    114.85  3.000
 EP0  H5A   C5   H5    108.10  3.000
 EP0  H5A   C5   O5    109.47  3.000
 EP0  H5    C5   O5    109.39  3.000
 EP0  H5A   C5   C6    111.03  3.000
 EP0  H5    C5   C6    111.07  3.000
 EP0  O5    C5   C6    107.76  3.000
 EP0  H6B   C6   H6A   107.87  3.000
 EP0  H6B   C6   H6    107.81  3.000
 EP0  H6A   C6   H6    108.75  3.000
 EP0  H6B   C6   C5    109.02  3.000
 EP0  H6A   C6   C5    111.62  3.000
 EP0  H6    C6   C5    111.63  3.000
 EP0  C5    O5   C1    118.23  3.000
 EP0  HN    N    CA    117.22  3.000
 EP0  HN    N    C4    118.11  3.000
 EP0  CA    N    C4    124.31  3.000
 EP0  HA    CA   CB    107.22  3.000
 EP0  HA    CA   C     106.82  3.000
 EP0  CB    CA   C     114.28  3.000
 EP0  HA    CA   N     106.32  3.000
 EP0  CB    CA   N     112.39  3.000
 EP0  C     CA   N     109.32  3.000
 EP0  N2    C    O     120.93  3.000
 EP0  N2    C    CA    116.96  3.000
 EP0  O     C    CA    122.10  3.000
 EP0  HB    CB   CG2   107.58  3.000
 EP0  HB    CB   CG1   107.29  3.000
 EP0  CG2   CB   CG1   109.99  3.000
 EP0  HB    CB   CA    107.91  3.000
 EP0  CG2   CB   CA    109.32  3.000
 EP0  CG1   CB   CA    114.50  3.000
 EP0  HG1A  CG1  HG1   105.51  3.000
 EP0  HG1A  CG1  CD1   109.93  3.000
 EP0  HG1   CG1  CD1   108.61  3.000
 EP0  HG1A  CG1  CB    109.38  3.000
 EP0  HG1   CG1  CB    106.74  3.000
 EP0  CD1   CG1  CB    116.11  3.000
 EP0  HG2B  CG2  HG2A  107.74  3.000
 EP0  HG2B  CG2  HG2   107.76  3.000
 EP0  HG2A  CG2  HG2   107.66  3.000
 EP0  HG2B  CG2  CB    111.37  3.000
 EP0  HG2A  CG2  CB    110.72  3.000
 EP0  HG2   CG2  CB    111.41  3.000
 EP0  HD1B  CD1  HD1A  107.21  3.000
 EP0  HD1B  CD1  HD1   107.82  3.000
 EP0  HD1A  CD1  HD1   107.03  3.000
 EP0  HD1B  CD1  CG1   111.47  3.000
 EP0  HD1A  CD1  CG1   112.82  3.000
 EP0  HD1   CD1  CG1   110.24  3.000
 EP0  CD3   N2   CA1   112.25  3.000
 EP0  CD3   N2   C     128.31  3.000
 EP0  CA1   N2   C     118.77  3.000
 EP0  HA1   CA1  CB1   110.30  3.000
 EP0  HA1   CA1  C7    109.56  3.000
 EP0  CB1   CA1  C7    111.12  3.000
 EP0  HA1   CA1  N2    110.42  3.000
 EP0  CB1   CA1  N2    103.72  3.000
 EP0  C7    CA1  N2    111.61  3.000
 EP0  OXT   C7   O3    124.12  3.000
 EP0  OXT   C7   CA1   111.28  3.000
 EP0  O3    C7   CA1   124.49  3.000
 EP0  HB1A  CB1  HB1   108.01  3.000
 EP0  HB1A  CB1  CG3   113.67  3.000
 EP0  HB1   CB1  CG3   109.72  3.000
 EP0  HB1A  CB1  CA1   111.80  3.000
 EP0  HB1   CB1  CA1   110.66  3.000
 EP0  CG3   CB1  CA1   102.94  3.000
 EP0  HG3A  CG3  HG3   108.20  3.000
 EP0  HG3A  CG3  CD3   110.25  3.000
 EP0  HG3   CG3  CD3   112.28  3.000
 EP0  HG3A  CG3  CB1   110.58  3.000
 EP0  HG3   CG3  CB1   112.83  3.000
 EP0  CD3   CG3  CB1   102.65  3.000
 EP0  HD3A  CD3  HD3   108.04  3.000
 EP0  HD3A  CD3  CG3   110.68  3.000
 EP0  HD3   CD3  CG3   112.63  3.000
 EP0  HD3A  CD3  N2    110.96  3.000
 EP0  HD3   CD3  N2    111.72  3.000
 EP0  CG3   CD3  N2    102.81  3.000
 EP0  HXT   OXT  C7    110.20  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
 EP0  CONST_01  CA1  N2   C    CA    180.00   0.0  0
 EP0  CONST_02  CD3  N2   C    CA      0.00   0.0  0
 EP0  CONST_03  CA1  N2   C    O       0.00   0.0  0
 EP0  CONST_04  CD3  N2   C    O     180.00   0.0  0
 EP0  CONST_05  HXT  OXT  C7   CA1   180.00   0.0  0
 EP0  CONST_06  CA   N    C4   C3    180.00   0.0  0
 EP0  CONST_07  CA   N    C4   O4      0.00   0.0  0
 EP0  CONST_08  HN   N    C4   C3      0.00   0.0  0
 EP0  Var_01    CB1  CG3  CD3  N2    -35.24  30.0  1
 EP0  Var_02    CG3  CD3  N2   CA1    18.52  30.0  1
 EP0  Var_03    C6   C5   O5   C1   -179.74  30.0  2
 EP0  Var_04    N    C4   C3   C2   -129.68  30.0  3
 EP0  Var_05    H6   C6   C5   O5    -60.42  30.0  3
 EP0  Var_06    HD1  CD1  CG1  CB    169.55  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
 EP0  chir_01  C2   C1  O2   C3   positiv
 EP0  chir_02  CA   N   C    CB   positiv
 EP0  chir_03  CB   CA  CG1  CG2  positiv
 EP0  chir_04  CA1  N2  CB1  C7   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
 EP0  plan-1  C3   0.020
 EP0  plan-1  C4   0.020
 EP0  plan-1  O4   0.020
 EP0  plan-1  N    0.020
 EP0  plan-1  CA   0.020
 EP0  plan-1  HN   0.020
 EP0  plan-2  CA   0.020
 EP0  plan-2  C    0.020
 EP0  plan-2  O    0.020
 EP0  plan-2  N2   0.020
 EP0  plan-2  CA1  0.020
 EP0  plan-2  CD3  0.020
 EP0  plan-3  CA1  0.020
 EP0  plan-3  C7   0.020
 EP0  plan-3  O3   0.020
 EP0  plan-3  OXT  0.020
 EP0  plan-3  HXT  0.020
 EP0  plan-4  O1   0.020
 EP0  plan-4  C1   0.020
 EP0  plan-4  C2   0.020
 EP0  plan-4  O5   0.020

