# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 22:33:03 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)NC(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
 0EF  0EF  N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(carboxyamino)-2-phenylethyl]-L-prolinamide  peptide  64  32  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0EF
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
 0EF  O1    O  O     0  -0.521   5.8591  -0.4872   0.8836
 0EF  C     C  C     0   0.764   5.2473   0.3098   0.1995
 0EF  O2    O  O2    0  -0.504   5.7844   1.2940  -0.5209
 0EF  CT    C  CT    0   0.191   7.2164   1.5217  -0.6018
 0EF  C1    C  CH3   0  -0.674   7.9356   0.3067  -1.1770
 0EF  C2    C  CH3   0  -0.658   7.3199   2.6855  -1.5808
 0EF  C3    C  CH3   0  -0.670   7.7752   1.9328   0.7548
 0EF  N     N  NH1   0  -0.662   3.9077   0.3109   0.0519
 0EF  CA    C  CH1   0  -0.202   3.0503  -0.6152   0.7481
 0EF  C4    C  C     0   0.568   1.7740  -0.7627  -0.0709
 0EF  O     O  O     0  -0.500   1.3412   0.1780  -0.7267
 0EF  CB    C  CH3   0  -0.651   2.6889  -0.1278   2.1542
 0EF  N1    N  NT    0  -0.463   1.1349  -1.9359  -0.0107
 0EF  CA1   C  CH1   0  -0.224  -0.1273  -2.0949  -0.7004
 0EF  C5    C  C     0   0.582  -1.2091  -1.2509  -0.0362
 0EF  O3    O  O     0  -0.480  -1.1885  -0.9991   1.1566
 0EF  CB1   C  CH2   0  -0.471  -0.4321  -3.5918  -0.5445
 0EF  CG    C  CH2   0  -0.473   0.2515  -3.9631   0.7670
 0EF  CD    C  CH2   0  -0.280   1.5180  -3.1155   0.7628
 0EF  N2    N  NH1   0  -0.645  -2.1965  -0.8758  -0.8656
 0EF  CA2   C  CH1   0   0.123  -3.4201  -0.2443  -0.4222
 0EF  CB2   C  CH2   0  -0.568  -3.4255   1.2508  -0.7515
 0EF  CG1   C  CR6   0   0.154  -4.6401   1.9519  -0.2107
 0EF  CD1   C  CR16  0  -0.302  -4.7567   2.1995   1.1562
 0EF  CD2   C  CR16  0  -0.325  -5.6770   2.3488  -1.0500
 0EF  CE1   C  CR16  0  -0.239  -5.8830   2.8250   1.6710
 0EF  CE2   C  CR16  0  -0.239  -6.8052   2.9788  -0.5398
 0EF  CZ    C  CR16  0  -0.270  -6.9121   3.2172   0.8233
 0EF  NHO   N  NH1   0  -0.657  -4.5643  -0.8807  -1.0138
 0EF  C6    C  C     0   0.687  -4.9638  -2.1103  -0.6241
 0EF  O4    O  O     0  -0.502  -4.4863  -2.7316   0.3016
 0EF  OXT   O  OH1   0  -0.619  -5.9667  -2.5566  -1.3841
 0EF  H11   H  HCH3  0   0.235   7.4625  -0.0168  -2.1056
 0EF  H12   H  HCH3  0   0.234   8.9653   0.5793  -1.4110
 0EF  H13   H  HCH3  0   0.247   7.9624  -0.5324  -0.4860
 0EF  H21   H  HCH3  0   0.237   6.7868   3.5642  -1.2141
 0EF  H22   H  HCH3  0   0.230   8.3645   2.9629  -1.7184
 0EF  H23   H  HCH3  0   0.237   6.9136   2.4170  -2.5573
 0EF  H31   H  HCH3  0   0.246   7.7412   1.1231   1.4797
 0EF  H32   H  HCH3  0   0.234   8.8169   2.2347   0.6403
 0EF  H33   H  HCH3  0   0.234   7.2266   2.7864   1.1564
 0EF  H     H  HNH1  0   0.394   3.4631   1.0523  -0.4681
 0EF  HA    H  HCH1  0   0.278   3.5698  -1.5723   0.8173
 0EF  HB1   H  HCH3  0   0.238   2.2129   0.8516   2.1050
 0EF  HB2   H  HCH3  0   0.238   2.0027  -0.8110   2.6549
 0EF  HB3   H  HCH3  0   0.250   3.5883  -0.0471   2.7628
 0EF  HA1   H  HCH1  0   0.289  -0.0297  -1.8203  -1.7536
 0EF  HB21  H  HCH2  0   0.264  -1.5018  -3.8008  -0.5513
 0EF  HB31  H  HCH2  0   0.261   0.0152  -4.1351  -1.3786
 0EF  HG2   H  HCH2  0   0.248  -0.3784  -3.6982   1.6164
 0EF  HG3   H  HCH2  0   0.259   0.4773  -5.0258   0.8387
 0EF  HD2   H  HCH2  0   0.252   2.3450  -3.6391   0.2760
 0EF  HD3   H  HCH2  0   0.258   1.8329  -2.8505   1.7713
 0EF  H1    H  HNH1  0   0.402  -2.1087  -1.0715  -1.8514
 0EF  HA2   H  HCH1  0   0.268  -3.4653  -0.3667   0.6597
 0EF  HB22  H  HCH2  0   0.277  -2.5187   1.6787  -0.3199
 0EF  HB32  H  HCH2  0   0.265  -3.3511   1.3858  -1.8342
 0EF  HD1   H  HCR6  0   0.250  -3.9566   1.9042   1.8261
 0EF  HD21  H  HCR6  0   0.250  -5.6008   2.1688  -2.1165
 0EF  HE1   H  HCR6  0   0.256  -5.9561   3.0111   2.7349
 0EF  HE2   H  HCR6  0   0.255  -7.5997   3.2838  -1.2088
 0EF  HZ    H  HCR6  0   0.256  -7.7895   3.7081   1.2236
 0EF  HN    H  HNH1  0   0.406  -4.9558  -0.4858  -1.8553
 0EF  HXT   H  HOH1  0   0.485  -6.2335  -3.4326  -1.0761

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
 0EF  O1   C     double    1.215  0.020  1.215
 0EF  C    O2    single    1.333  0.020  1.333
 0EF  O2   CT    single    1.452  0.020  1.452
 0EF  CT   C1    single    1.525  0.020  1.525
 0EF  CT   C2    single    1.524  0.020  1.524
 0EF  CT   C3    single    1.524  0.020  1.524
 0EF  C1   H11   single    0.970  0.020  1.090
 0EF  C1   H12   single    0.970  0.020  1.090
 0EF  C1   H13   single    0.970  0.020  1.090
 0EF  C2   H21   single    0.970  0.020  1.090
 0EF  C2   H22   single    0.970  0.020  1.090
 0EF  C2   H23   single    0.970  0.020  1.090
 0EF  C3   H31   single    0.970  0.020  1.090
 0EF  C3   H32   single    0.970  0.020  1.090
 0EF  C3   H33   single    0.970  0.020  1.090
 0EF  N    CA    single    1.458  0.019  1.458
 0EF  N    H     single    0.860  0.020  0.860
 0EF  CA   C4    single    1.524  0.020  1.524
 0EF  CA   CB    single    1.521  0.033  1.521
 0EF  CA   HA    single    0.970  0.020  0.970
 0EF  C4   O     double    1.226  0.020  1.226
 0EF  CB   HB1   single    0.970  0.020  1.090
 0EF  CB   HB2   single    0.970  0.020  1.090
 0EF  CB   HB3   single    0.970  0.020  1.090
 0EF  N1   CA1   single    1.447  0.020  1.447
 0EF  N1   CD    single    1.462  0.020  1.462
 0EF  CA1  C5    single    1.524  0.020  1.524
 0EF  CA1  CB1   single    1.536  0.020  1.536
 0EF  CA1  HA1   single    0.970  0.020  1.090
 0EF  C5   O3    double    1.219  0.020  1.219
 0EF  CB1  CG    single    1.525  0.020  1.525
 0EF  CB1  HB21  single    0.970  0.020  1.090
 0EF  CB1  HB31  single    0.970  0.020  1.090
 0EF  CG   CD    single    1.524  0.020  1.524
 0EF  CG   HG2   single    0.970  0.020  1.090
 0EF  CG   HG3   single    0.970  0.020  1.090
 0EF  CD   HD2   single    0.970  0.020  1.090
 0EF  CD   HD3   single    0.970  0.020  1.090
 0EF  N2   CA2   single    1.447  0.020  1.447
 0EF  N2   H1    single    0.860  0.020  1.020
 0EF  CA2  CB2   single    1.531  0.020  1.531
 0EF  CA2  NHO   single    1.437  0.020  1.437
 0EF  CA2  HA2   single    0.970  0.020  1.090
 0EF  CB2  CG1   single    1.503  0.020  1.503
 0EF  CB2  HB22  single    0.970  0.020  1.090
 0EF  CB2  HB32  single    0.970  0.020  1.090
 0EF  CG1  CD1   aromatic  1.394  0.020  1.394
 0EF  CG1  CD2   aromatic  1.392  0.020  1.392
 0EF  CD1  CE1   aromatic  1.387  0.020  1.387
 0EF  CD1  HD1   single    0.930  0.020  1.080
 0EF  CD2  CE2   aromatic  1.389  0.020  1.389
 0EF  CD2  HD21  single    0.930  0.020  1.080
 0EF  CE1  CZ    aromatic  1.390  0.020  1.390
 0EF  CE1  HE1   single    0.930  0.020  1.080
 0EF  CE2  CZ    aromatic  1.388  0.020  1.388
 0EF  CE2  HE2   single    0.930  0.020  1.080
 0EF  CZ   HZ    single    0.930  0.020  1.080
 0EF  NHO  C6    single    1.350  0.020  1.350
 0EF  NHO  HN    single    0.860  0.020  1.020
 0EF  C6   O4    double    1.213  0.020  1.213
 0EF  C6   OXT   single    1.335  0.020  1.335
 0EF  OXT  HXT   single    0.850  0.020  0.980
 0EF  C    N     single    1.348  0.020  1.348
 0EF  C4   N1    single    1.337  0.020  1.337
 0EF  C5   N2    single    1.343  0.020  1.343

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
 0EF  N     C    O2    109.93  3.000
 0EF  N     C    O1    124.23  3.000
 0EF  O2    C    O1    125.84  3.000
 0EF  CT    O2   C     122.91  3.000
 0EF  C3    CT   C2    109.93  3.000
 0EF  C3    CT   C1    112.20  3.000
 0EF  C2    CT   C1    109.52  3.000
 0EF  C3    CT   O2    110.75  3.000
 0EF  C2    CT   O2    102.85  3.000
 0EF  C1    CT   O2    111.18  3.000
 0EF  H13   C1   H12   107.81  3.000
 0EF  H13   C1   H11   108.82  3.000
 0EF  H12   C1   H11   107.51  3.000
 0EF  H13   C1   CT    112.76  3.000
 0EF  H12   C1   CT    109.10  3.000
 0EF  H11   C1   CT    110.66  3.000
 0EF  H23   C2   H22   107.85  3.000
 0EF  H23   C2   H21   108.48  3.000
 0EF  H22   C2   H21   107.81  3.000
 0EF  H23   C2   CT    111.19  3.000
 0EF  H22   C2   CT    109.91  3.000
 0EF  H21   C2   CT    111.46  3.000
 0EF  H33   C3   H32   107.59  3.000
 0EF  H33   C3   H31   108.76  3.000
 0EF  H32   C3   H31   107.82  3.000
 0EF  H33   C3   CT    110.75  3.000
 0EF  H32   C3   CT    109.36  3.000
 0EF  H31   C3   CT    112.40  3.000
 0EF  H     N    CA    114.00  3.000
 0EF  H     N    C     119.68  3.000
 0EF  CA    N    C     111.00  2.800
 0EF  HA    CA   CB    109.00  3.000
 0EF  HA    CA   C4    110.36  3.000
 0EF  CB    CA   C4    109.06  3.000
 0EF  HA    CA   N     110.00  3.000
 0EF  CB    CA   N     110.40  1.500
 0EF  C4    CA   N     107.51  3.000
 0EF  N1    C4   O     121.91  3.000
 0EF  N1    C4   CA    117.46  3.000
 0EF  O     C4   CA    120.61  3.000
 0EF  HB3   CB   HB2   108.04  3.000
 0EF  HB3   CB   HB1   108.62  3.000
 0EF  HB2   CB   HB1   107.99  3.000
 0EF  HB3   CB   CA    109.99  3.000
 0EF  HB2   CB   CA    111.76  3.000
 0EF  HB1   CB   CA    110.34  3.000
 0EF  CD    N1   CA1   113.09  3.000
 0EF  CD    N1   C4    127.34  3.000
 0EF  CA1   N1   C4    119.46  3.000
 0EF  HA1   CA1  CB1   111.13  3.000
 0EF  HA1   CA1  C5    110.13  3.000
 0EF  CB1   CA1  C5    110.77  3.000
 0EF  HA1   CA1  N1    110.73  3.000
 0EF  CB1   CA1  N1    103.41  3.000
 0EF  C5    CA1  N1    110.52  3.000
 0EF  N2    C5   O3    123.98  3.000
 0EF  N2    C5   CA1   114.04  3.000
 0EF  O3    C5   CA1   121.91  3.000
 0EF  HB31  CB1  HB21  107.58  3.000
 0EF  HB31  CB1  CG    110.64  3.000
 0EF  HB21  CB1  CG    113.49  3.000
 0EF  HB31  CB1  CA1   109.05  3.000
 0EF  HB21  CB1  CA1   112.40  3.000
 0EF  CG    CB1  CA1   103.63  3.000
 0EF  HG3   CG   HG2   107.80  3.000
 0EF  HG3   CG   CD    111.76  3.000
 0EF  HG2   CG   CD    110.31  3.000
 0EF  HG3   CG   CB1   112.79  3.000
 0EF  HG2   CG   CB1   110.61  3.000
 0EF  CD    CG   CB1   103.58  3.000
 0EF  HD3   CD   HD2   108.07  3.000
 0EF  HD3   CD   CG    111.90  3.000
 0EF  HD2   CD   CG    111.32  3.000
 0EF  HD3   CD   N1    111.68  3.000
 0EF  HD2   CD   N1    110.44  3.000
 0EF  CG    CD   N1    103.44  3.000
 0EF  H1    N2   CA2   117.25  3.000
 0EF  H1    N2   C5    119.04  3.000
 0EF  CA2   N2   C5    123.68  3.000
 0EF  HA2   CA2  NHO   109.03  3.000
 0EF  HA2   CA2  CB2   108.85  3.000
 0EF  NHO   CA2  CB2   109.95  3.000
 0EF  HA2   CA2  N2    106.88  3.000
 0EF  NHO   CA2  N2    110.73  3.000
 0EF  CB2   CA2  N2    111.30  3.000
 0EF  HB32  CB2  HB22  106.65  3.000
 0EF  HB32  CB2  CG1   110.70  3.000
 0EF  HB22  CB2  CG1   110.25  3.000
 0EF  HB32  CB2  CA2   109.47  3.000
 0EF  HB22  CB2  CA2   107.15  3.000
 0EF  CG1   CB2  CA2   112.40  3.000
 0EF  CD2   CG1  CD1   118.58  3.000
 0EF  CD2   CG1  CB2   121.20  3.000
 0EF  CD1   CG1  CB2   120.21  3.000
 0EF  HD1   CD1  CE1   119.51  3.000
 0EF  HD1   CD1  CG1   119.71  3.000
 0EF  CE1   CD1  CG1   120.78  3.000
 0EF  HD21  CD2  CE2   119.58  3.000
 0EF  HD21  CD2  CG1   119.57  3.000
 0EF  CE2   CD2  CG1   120.85  3.000
 0EF  HE1   CE1  CZ    120.07  3.000
 0EF  HE1   CE1  CD1   119.80  3.000
 0EF  CZ    CE1  CD1   120.13  3.000
 0EF  HE2   CE2  CZ    120.14  3.000
 0EF  HE2   CE2  CD2   119.79  3.000
 0EF  CZ    CE2  CD2   120.08  3.000
 0EF  HZ    CZ   CE2   120.24  3.000
 0EF  HZ    CZ   CE1   120.18  3.000
 0EF  CE2   CZ   CE1   119.58  3.000
 0EF  HN    NHO  C6    118.85  3.000
 0EF  HN    NHO  CA2   118.63  3.000
 0EF  C6    NHO  CA2   121.34  3.000
 0EF  OXT   C6   O4    123.99  3.000
 0EF  OXT   C6   NHO   111.25  3.000
 0EF  O4    C6   NHO   124.76  3.000
 0EF  HXT   OXT  C6    109.21  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
 0EF  CONST_01  CZ    CE1  CD1  CG1     0.00   0.0  0
 0EF  CONST_02  CZ    CE2  CD2  CG1     0.00   0.0  0
 0EF  CONST_03  CE2   CD2  CG1  CD1     0.00   0.0  0
 0EF  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0EF  CONST_05  CE1   CD1  CG1  CD2     0.00   0.0  0
 0EF  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0EF  CONST_07  CE1   CD1  CG1  CB2   180.00   0.0  0
 0EF  CONST_08  CE2   CD2  CG1  CB2   180.00   0.0  0
 0EF  CONST_09  HE1   CE1  CD1  CG1   180.00   0.0  0
 0EF  CONST_10  HE2   CE2  CD2  CG1   180.00   0.0  0
 0EF  CONST_11  HD21  CD2  CG1  CD1   180.00   0.0  0
 0EF  CONST_12  HZ    CZ   CE1  CD1   180.00   0.0  0
 0EF  CONST_13  HD1   CD1  CG1  CD2   180.00   0.0  0
 0EF  CONST_14  CA1   N1   C4   CA    180.00   0.0  0
 0EF  CONST_15  CD    N1   C4   CA      0.00   0.0  0
 0EF  CONST_16  CA1   N1   C4   O       0.00   0.0  0
 0EF  CONST_17  CD    N1   C4   O     180.00   0.0  0
 0EF  CONST_18  CA2   N2   C5   CA1   180.00   0.0  0
 0EF  CONST_19  H1    N2   C5   CA1     0.00   0.0  0
 0EF  CONST_20  CA2   N2   C5   O3      0.00   0.0  0
 0EF  CONST_21  HXT   OXT  C6   NHO   180.00   0.0  0
 0EF  Var_01    CB1   CG   CD   N1     29.39  30.0  1
 0EF  Var_02    CG    CD   N1   CA1   -11.79  30.0  1
 0EF  Var_03    CD    CG   CB1  CA1   -36.15  30.0  1
 0EF  Var_04    CD1   CG1  CB2  CA2    73.35  30.0  2
 0EF  Var_05    CA    N    C    O1      2.71  30.0  2
 0EF  Var_06    C1    CT   O2   C      60.05  30.0  3
 0EF  Var_07    N     C    O2   CT   -177.89  30.0  1
 0EF  Var_08    O4    C6   NHO  CA2     6.17  30.0  2
 0EF  Var_09    H11   C1   CT   O2     50.58  30.0  3
 0EF  Var_10    H21   C2   CT   O2     59.86  30.0  3
 0EF  Var_11    H31   C3   CT   O2     68.29  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
 0EF  chir_01  CA   N   C4   CB   positiv
 0EF  chir_02  CA1  N1  CB1  C5   negativ
 0EF  chir_03  CA2  N2  NHO  CB2  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
 0EF  plan-1  CB2   0.020
 0EF  plan-1  CG1   0.020
 0EF  plan-1  CD1   0.020
 0EF  plan-1  CD2   0.020
 0EF  plan-1  CE1   0.020
 0EF  plan-1  CE2   0.020
 0EF  plan-1  CZ    0.020
 0EF  plan-1  HD1   0.020
 0EF  plan-1  HD21  0.020
 0EF  plan-1  HE1   0.020
 0EF  plan-1  HE2   0.020
 0EF  plan-1  HZ    0.020
 0EF  plan-2  CA1   0.020
 0EF  plan-2  C5    0.020
 0EF  plan-2  O3    0.020
 0EF  plan-2  N2    0.020
 0EF  plan-2  CA2   0.020
 0EF  plan-2  H1    0.020
 0EF  plan-3  CA    0.020
 0EF  plan-3  C4    0.020
 0EF  plan-3  O     0.020
 0EF  plan-3  N1    0.020
 0EF  plan-3  CA1   0.020
 0EF  plan-3  CD    0.020
 0EF  plan-4  NHO   0.020
 0EF  plan-4  C6    0.020
 0EF  plan-4  O4    0.020
 0EF  plan-4  OXT   0.020
 0EF  plan-4  HXT   0.020
 0EF  plan-5  O1    0.020
 0EF  plan-5  C     0.020
 0EF  plan-5  O2    0.020
 0EF  plan-5  N     0.020

