# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 01:42:23 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)OC(C)(C)C)B(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
 0EG  0EG  N-(tert-butoxycarbonyl)-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-2-methylpropyl]-L-prolinamide  peptide  59  27  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0EG
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
 0EG  O1    O  O     0  -0.521   4.6577  -1.0821   0.5132
 0EG  C     C  C     0   0.764   4.1543  -0.0531   0.1068
 0EG  O2    O  O2    0  -0.504   4.8148   1.0014  -0.3708
 0EG  CT    C  CT    0   0.189   6.2610   1.0308  -0.4924
 0EG  C1    C  CH3   0  -0.668   6.7400  -0.0091  -1.4981
 0EG  C2    C  CH3   0  -0.658   6.5338   2.4323  -1.0252
 0EG  C3    C  CH3   0  -0.671   6.9399   0.8599   0.8623
 0EG  N     N  NH1   0  -0.660   2.8262   0.1757   0.0682
 0EG  CA    C  CH1   0  -0.206   1.8708  -0.7515   0.6199
 0EG  C4    C  C     0   0.572   0.5578  -0.5830  -0.1343
 0EG  O     O  O     0  -0.496   0.2288   0.5096  -0.5814
 0EG  CB    C  CH3   0  -0.651   1.6269  -0.5054   2.1116
 0EG  N1    N  NT    0  -0.461  -0.2215  -1.6648  -0.2448
 0EG  CA1   C  CH1   0  -0.225  -1.5332  -1.5536  -0.8481
 0EG  C5    C  C     0   0.574  -2.4660  -0.7506   0.0569
 0EG  O3    O  O     0  -0.490  -2.3427  -0.7690   1.2721
 0EG  CB1   C  CH2   0  -0.467  -1.9898  -3.0135  -0.9646
 0EG  CG    C  CH2   0  -0.474  -1.2940  -3.7035   0.2035
 0EG  CD    C  CH2   0  -0.280   0.0563  -3.0016   0.2778
 0EG  N2    N  NH1   0  -0.655  -3.4378  -0.1062  -0.6014
 0EG  CA2   C  CH1   0  -0.217  -4.4835   0.6940   0.0209
 0EG  CB2   C  CH1   0  -0.261  -4.2835   2.1941  -0.2676
 0EG  CG1   C  CH3   0  -0.678  -5.4208   3.0047   0.3474
 0EG  CG2   C  CH3   0  -0.659  -2.9362   2.6914   0.2436
 0EG  B     B  B     0   0.525  -5.9011   0.1592  -0.4755
 0EG  O11   O  OH1   0  -0.627  -6.1057   0.1332  -1.8213
 0EG  O21   O  OH1   0  -0.618  -6.8024  -0.2456   0.4594
 0EG  H11   H  HCH3  0   0.234   6.2357   0.1124  -2.4584
 0EG  H12   H  HCH3  0   0.233   7.8094   0.1227  -1.6683
 0EG  H13   H  HCH3  0   0.245   6.5823  -1.0273  -1.1483
 0EG  H21   H  HCH3  0   0.237   6.2002   3.1960  -0.3208
 0EG  H22   H  HCH3  0   0.230   7.6047   2.5654  -1.1782
 0EG  H23   H  HCH3  0   0.237   6.0355   2.6036  -1.9805
 0EG  H31   H  HCH3  0   0.247   6.8503  -0.1520   1.2495
 0EG  H32   H  HCH3  0   0.233   8.0014   1.0871   0.7555
 0EG  H33   H  HCH3  0   0.234   6.5274   1.5532   1.5973
 0EG  H     H  HNH1  0   0.393   2.4843   1.0779  -0.2259
 0EG  HA    H  HCH1  0   0.279   2.2595  -1.7598   0.4765
 0EG  HB1   H  HCH3  0   0.238   0.8834  -1.1902   2.5198
 0EG  HB2   H  HCH3  0   0.249   2.5524  -0.6447   2.6686
 0EG  HB3   H  HCH3  0   0.237   1.2733   0.5126   2.2759
 0EG  HA1   H  HCH1  0   0.283  -1.4648  -1.0835  -1.8319
 0EG  HB21  H  HCH2  0   0.263  -3.0746  -3.1149  -0.9453
 0EG  HB31  H  HCH2  0   0.259  -1.6395  -3.4231  -1.9140
 0EG  HG2   H  HCH2  0   0.247  -1.8518  -3.5510   1.1273
 0EG  HG3   H  HCH2  0   0.257  -1.1840  -4.7764   0.0539
 0EG  HD2   H  HCH2  0   0.251   0.7998  -3.5068  -0.3441
 0EG  HD3   H  HCH2  0   0.258   0.4386  -2.9637   1.2971
 0EG  HN2   H  HNH1  0   0.395  -3.4142  -0.1276  -1.6093
 0EG  HA2   H  HCH1  0   0.235  -4.3927   0.5453   1.0995
 0EG  HB    H  HCH1  0   0.218  -4.3129   2.3384  -1.3544
 0EG  HG11  H  HCH3  0   0.220  -5.4620   2.8620   1.4298
 0EG  HG12  H  HCH3  0   0.236  -5.2818   4.0707   0.1617
 0EG  HG13  H  HCH3  0   0.236  -6.3974   2.7350  -0.0597
 0EG  HG21  H  HCH3  0   0.236  -2.1011   2.1554  -0.2069
 0EG  HG22  H  HCH3  0   0.225  -2.8078   3.7521   0.0201
 0EG  HG23  H  HCH3  0   0.211  -2.8631   2.5709   1.3272
 0EG  HO1   H  HOH1  0   0.485  -6.9555  -0.2063  -2.1199
 0EG  HO2   H  HOH1  0   0.485  -7.6452  -0.5673   0.1221

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
 0EG  O1   C     double  1.215  0.020  1.215
 0EG  C    O2    single  1.333  0.020  1.333
 0EG  O2   CT    single  1.452  0.020  1.452
 0EG  CT   C1    single  1.524  0.020  1.524
 0EG  CT   C2    single  1.524  0.020  1.524
 0EG  CT   C3    single  1.525  0.020  1.525
 0EG  C1   H11   single  0.970  0.020  1.090
 0EG  C1   H12   single  0.970  0.020  1.090
 0EG  C1   H13   single  0.970  0.020  1.090
 0EG  C2   H21   single  0.970  0.020  1.090
 0EG  C2   H22   single  0.970  0.020  1.090
 0EG  C2   H23   single  0.970  0.020  1.090
 0EG  C3   H31   single  0.970  0.020  1.090
 0EG  C3   H32   single  0.970  0.020  1.090
 0EG  C3   H33   single  0.970  0.020  1.090
 0EG  N    CA    single  1.458  0.019  1.458
 0EG  N    H     single  0.860  0.020  0.860
 0EG  CA   C4    single  1.524  0.020  1.524
 0EG  CA   CB    single  1.521  0.033  1.521
 0EG  CA   HA    single  0.970  0.020  0.970
 0EG  C4   O     double  1.226  0.020  1.226
 0EG  CB   HB1   single  0.970  0.020  1.090
 0EG  CB   HB2   single  0.970  0.020  1.090
 0EG  CB   HB3   single  0.970  0.020  1.090
 0EG  N1   CA1   single  1.448  0.020  1.448
 0EG  N1   CD    single  1.462  0.020  1.462
 0EG  CA1  C5    single  1.528  0.020  1.528
 0EG  CA1  CB1   single  1.534  0.020  1.534
 0EG  CA1  HA1   single  0.970  0.020  1.090
 0EG  C5   O3    double  1.222  0.020  1.222
 0EG  CB1  CG    single  1.525  0.020  1.525
 0EG  CB1  HB21  single  0.970  0.020  1.090
 0EG  CB1  HB31  single  0.970  0.020  1.090
 0EG  CG   CD    single  1.524  0.020  1.524
 0EG  CG   HG2   single  0.970  0.020  1.090
 0EG  CG   HG3   single  0.970  0.020  1.090
 0EG  CD   HD2   single  0.970  0.020  1.090
 0EG  CD   HD3   single  0.970  0.020  1.090
 0EG  N2   CA2   single  1.456  0.020  1.456
 0EG  N2   HN2   single  0.860  0.020  1.020
 0EG  CA2  CB2   single  1.541  0.020  1.541
 0EG  CA2  B     single  1.594  0.020  1.594
 0EG  CA2  HA2   single  0.970  0.020  1.090
 0EG  CB2  CG1   single  1.526  0.020  1.526
 0EG  CB2  CG2   single  1.525  0.020  1.525
 0EG  CB2  HB    single  0.970  0.020  1.090
 0EG  CG1  HG11  single  0.970  0.020  1.090
 0EG  CG1  HG12  single  0.970  0.020  1.090
 0EG  CG1  HG13  single  0.970  0.020  1.090
 0EG  CG2  HG21  single  0.970  0.020  1.090
 0EG  CG2  HG22  single  0.970  0.020  1.090
 0EG  CG2  HG23  single  0.970  0.020  1.090
 0EG  B    O11   single  1.361  0.020  1.361
 0EG  B    O21   single  1.360  0.020  1.360
 0EG  O11  HO1   single  0.850  0.020  0.980
 0EG  O21  HO2   single  0.850  0.020  0.980
 0EG  C    N     single  1.348  0.020  1.348
 0EG  C4   N1    single  1.338  0.020  1.338
 0EG  C5   N2    single  1.339  0.020  1.339

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
 0EG  N     C    O2    110.10  3.000
 0EG  N     C    O1    124.14  3.000
 0EG  O2    C    O1    125.76  3.000
 0EG  CT    O2   C     122.67  3.000
 0EG  C3    CT   C2    109.51  3.000
 0EG  C3    CT   C1    111.71  3.000
 0EG  C2    CT   C1    109.91  3.000
 0EG  C3    CT   O2    111.52  3.000
 0EG  C2    CT   O2    103.08  3.000
 0EG  C1    CT   O2    110.77  3.000
 0EG  H13   C1   H12   107.77  3.000
 0EG  H13   C1   H11   108.66  3.000
 0EG  H12   C1   H11   107.59  3.000
 0EG  H13   C1   CT    112.39  3.000
 0EG  H12   C1   CT    109.19  3.000
 0EG  H11   C1   CT    111.07  3.000
 0EG  H23   C2   H22   107.85  3.000
 0EG  H23   C2   H21   108.40  3.000
 0EG  H22   C2   H21   107.79  3.000
 0EG  H23   C2   CT    111.64  3.000
 0EG  H22   C2   CT    109.71  3.000
 0EG  H21   C2   CT    111.30  3.000
 0EG  H33   C3   H32   107.55  3.000
 0EG  H33   C3   H31   108.68  3.000
 0EG  H32   C3   H31   107.99  3.000
 0EG  H33   C3   CT    111.03  3.000
 0EG  H32   C3   CT    108.84  3.000
 0EG  H31   C3   CT    112.58  3.000
 0EG  H     N    CA    114.00  3.000
 0EG  H     N    C     119.61  3.000
 0EG  CA    N    C     111.00  2.800
 0EG  HA    CA   CB    109.00  3.000
 0EG  HA    CA   C4    110.15  3.000
 0EG  CB    CA   C4    109.10  3.000
 0EG  HA    CA   N     110.00  3.000
 0EG  CB    CA   N     110.40  1.500
 0EG  C4    CA   N     108.10  3.000
 0EG  N1    C4   O     122.30  3.000
 0EG  N1    C4   CA    116.97  3.000
 0EG  O     C4   CA    120.70  3.000
 0EG  HB3   CB   HB2   108.54  3.000
 0EG  HB3   CB   HB1   107.99  3.000
 0EG  HB2   CB   HB1   107.93  3.000
 0EG  HB3   CB   CA    110.39  3.000
 0EG  HB2   CB   CA    110.01  3.000
 0EG  HB1   CB   CA    111.87  3.000
 0EG  CD    N1   CA1   113.03  3.000
 0EG  CD    N1   C4    126.81  3.000
 0EG  CA1   N1   C4    120.00  3.000
 0EG  HA1   CA1  CB1   111.09  3.000
 0EG  HA1   CA1  C5    110.22  3.000
 0EG  CB1   CA1  C5    111.31  3.000
 0EG  HA1   CA1  N1    110.58  3.000
 0EG  CB1   CA1  N1    103.19  3.000
 0EG  C5    CA1  N1    110.28  3.000
 0EG  N2    C5   O3    124.72  3.000
 0EG  N2    C5   CA1   113.88  3.000
 0EG  O3    C5   CA1   121.32  3.000
 0EG  HB31  CB1  HB21  107.46  3.000
 0EG  HB31  CB1  CG    110.49  3.000
 0EG  HB21  CB1  CG    113.50  3.000
 0EG  HB31  CB1  CA1   109.12  3.000
 0EG  HB21  CB1  CA1   112.55  3.000
 0EG  CG    CB1  CA1   103.69  3.000
 0EG  HG3   CG   HG2   107.82  3.000
 0EG  HG3   CG   CD    111.78  3.000
 0EG  HG2   CG   CD    110.36  3.000
 0EG  HG3   CG   CB1   112.75  3.000
 0EG  HG2   CG   CB1   110.64  3.000
 0EG  CD    CG   CB1   103.49  3.000
 0EG  HD3   CD   HD2   108.04  3.000
 0EG  HD3   CD   CG    111.88  3.000
 0EG  HD2   CD   CG    111.23  3.000
 0EG  HD3   CD   N1    111.68  3.000
 0EG  HD2   CD   N1    110.40  3.000
 0EG  CG    CD   N1    103.62  3.000
 0EG  HN2   N2   CA2   117.10  3.000
 0EG  HN2   N2   C5    117.66  3.000
 0EG  CA2   N2   C5    125.13  3.000
 0EG  HA2   CA2  B     109.61  3.000
 0EG  HA2   CA2  CB2   107.85  3.000
 0EG  B     CA2  CB2   112.57  3.000
 0EG  HA2   CA2  N2    106.70  3.000
 0EG  B     CA2  N2    108.73  3.000
 0EG  CB2   CA2  N2    111.20  3.000
 0EG  HB    CB2  CG2   108.24  3.000
 0EG  HB    CB2  CG1   108.03  3.000
 0EG  CG2   CB2  CG1   110.50  3.000
 0EG  HB    CB2  CA2   108.07  3.000
 0EG  CG2   CB2  CA2   111.69  3.000
 0EG  CG1   CB2  CA2   110.18  3.000
 0EG  HG13  CG1  HG12  106.97  3.000
 0EG  HG13  CG1  HG11  107.66  3.000
 0EG  HG12  CG1  HG11  107.52  3.000
 0EG  HG13  CG1  CB2   112.65  3.000
 0EG  HG12  CG1  CB2   110.83  3.000
 0EG  HG11  CG1  CB2   110.98  3.000
 0EG  HG23  CG2  HG22  107.60  3.000
 0EG  HG23  CG2  HG21  107.73  3.000
 0EG  HG22  CG2  HG21  107.65  3.000
 0EG  HG23  CG2  CB2   110.83  3.000
 0EG  HG22  CG2  CB2   110.63  3.000
 0EG  HG21  CG2  CB2   112.22  3.000
 0EG  O21   B    O11   125.04  3.000
 0EG  O21   B    CA2   118.36  3.000
 0EG  O11   B    CA2   116.60  3.000
 0EG  HO1   O11  B     116.49  3.000
 0EG  HO2   O21  B     116.01  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
 0EG  CONST_01  CA1   N1   C4   CA    180.00   0.0  0
 0EG  CONST_02  CD    N1   C4   CA      0.00   0.0  0
 0EG  CONST_03  CA1   N1   C4   O       0.00   0.0  0
 0EG  CONST_04  CD    N1   C4   O     180.00   0.0  0
 0EG  CONST_05  CA2   N2   C5   CA1   180.00   0.0  0
 0EG  CONST_06  HN2   N2   C5   CA1     0.00   0.0  0
 0EG  CONST_07  CA2   N2   C5   O3      0.00   0.0  0
 0EG  Var_01    CB1   CG   CD   N1     28.66  30.0  1
 0EG  Var_02    CG    CD   N1   CA1   -10.37  30.0  1
 0EG  Var_03    CA    N    C    O1      5.45  30.0  2
 0EG  Var_04    C1    CT   O2   C      64.49  30.0  3
 0EG  Var_05    N     C    O2   CT   -178.05  30.0  1
 0EG  Var_06    H11   C1   CT   O2     54.08  30.0  3
 0EG  Var_07    H21   C2   CT   O2     61.96  30.0  3
 0EG  Var_08    H31   C3   CT   O2     71.56  30.0  3
 0EG  Var_09    HG11  CG1  CB2  CA2    59.78  30.0  3
 0EG  Var_10    HG21  CG2  CB2  CA2    59.10  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
 0EG  chir_01  CA   N   C4   CB  positiv
 0EG  chir_02  CA1  N1  CB1  C5  negativ
 0EG  chir_03  CA2  N2  CB2  B   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
 0EG  plan-1  CA   0.020
 0EG  plan-1  C4   0.020
 0EG  plan-1  O    0.020
 0EG  plan-1  N1   0.020
 0EG  plan-1  CA1  0.020
 0EG  plan-1  CD   0.020
 0EG  plan-2  CA1  0.020
 0EG  plan-2  C5   0.020
 0EG  plan-2  O3   0.020
 0EG  plan-2  N2   0.020
 0EG  plan-2  CA2  0.020
 0EG  plan-2  HN2  0.020
 0EG  plan-3  O1   0.020
 0EG  plan-3  C    0.020
 0EG  plan-3  O2   0.020
 0EG  plan-3  N    0.020

