# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 31 21:07:12 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(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
 UBS  UBS  N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine  peptide  63  31  .  2022-03-23  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UBS
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
 UBS  C3    C  CR16  0  -0.293   -7.8145  -1.2517   0.6473
 UBS  C2    C  CR16  0  -0.242   -9.1184  -0.8877   0.3375
 UBS  C1    C  CR16  0  -0.261   -9.3952  -0.2621  -0.8707
 UBS  C6    C  CR16  0  -0.242   -8.3658  -0.0036  -1.7676
 UBS  C5    C  CR16  0  -0.286   -7.0646  -0.3702  -1.4555
 UBS  C4    C  CR6   0   0.075   -6.7785  -0.9982  -0.2459
 UBS  C7    C  CH2   0  -0.241   -5.3693  -1.3726   0.0976
 UBS  O8    O  O2    0  -0.474   -4.7390  -0.1949   0.6208
 UBS  C9    C  C     0   0.770   -3.4550  -0.3003   0.9624
 UBS  O21   O  O     0  -0.520   -2.8117  -1.3293   0.8989
 UBS  N10   N  NH1   0  -0.655   -2.9720   0.8788   1.4012
 UBS  C11   C  CH2   0  -0.571   -1.5985   1.0278   1.7971
 UBS  P12   P  P     0   1.310   -0.5329   1.4153   0.3621
 UBS  O22   O  O     0  -0.713   -0.8579   2.6969  -0.3206
 UBS  O23   O  OH1   0  -0.748   -0.7246   0.2214  -0.7041
 UBS  N13   N  NH1   0  -0.785    0.9980   1.1857   0.9803
 UBS  C14   C  CH1   0  -0.221    2.1730   1.2682   0.1210
 UBS  C15   C  C     0   0.595    3.2025   0.3054   0.7004
 UBS  O24   O  O     0  -0.488    3.6120   0.4319   1.8450
 UBS  C20   C  CH2   0  -0.407    2.7465   2.6813   0.0276
 UBS  C21   C  CH1   0  -0.261    3.9473   2.8338  -0.9079
 UBS  C22   C  CH3   0  -0.660    3.6057   2.4608  -2.3474
 UBS  C23   C  CH3   0  -0.648    4.4677   4.2664  -0.8389
 UBS  N16   N  NH1   0  -0.653    3.6162  -0.6850  -0.1012
 UBS  C17   C  CH1   0  -0.116    4.5870  -1.6516   0.3494
 UBS  C18   C  C     0   0.531    5.8988  -0.9439   0.6590
 UBS  O19   O  O     0  -0.431    6.3664  -0.0714  -0.0265
 UBS  C25   C  CH1   0  -0.297    4.7846  -2.7396  -0.7226
 UBS  C26   C  CH3   0  -0.662    5.8903  -3.7194  -0.3415
 UBS  C31   C  CH3   0  -0.652    3.4775  -3.4933  -0.9577
 UBS  O32   O  OH1   0  -0.584    6.4832  -1.4273   1.7439
 UBS  H3    H  HCR6  0   0.255   -7.6015  -1.7436   1.5891
 UBS  H2    H  HCR6  0   0.259   -9.9173  -1.0947   1.0376
 UBS  H1    H  HCR6  0   0.260  -10.4111   0.0186  -1.1164
 UBS  H6    H  HCR6  0   0.259   -8.5789   0.4808  -2.7117
 UBS  H5    H  HCR6  0   0.256   -6.2661  -0.1728  -2.1612
 UBS  H7    H  HCH2  0   0.251   -5.3507  -2.1715   0.8412
 UBS  H7A   H  HCH2  0   0.251   -4.8318  -1.7176  -0.7879
 UBS  HN10  H  HNH1  0   0.414   -3.5593   1.6966   1.3749
 UBS  H11   H  HCH2  0   0.312   -1.5206   1.8438   2.5160
 UBS  H11A  H  HCH2  0   0.295   -1.2422   0.1262   2.2956
 UBS  HO23  H  HOH1  0   0.481   -0.6858  -0.6682  -0.3282
 UBS  HN13  H  HNH1  0   0.402    1.1525   1.5626   1.9083
 UBS  H14   H  HCH1  0   0.266    1.8750   0.9314  -0.8744
 UBS  H20   H  HCH2  0   0.239    1.9410   3.3430  -0.3053
 UBS  H20A  H  HCH2  0   0.232    3.0245   3.0086   1.0343
 UBS  H21   H  HCH1  0   0.232    4.7500   2.1711  -0.5653
 UBS  H22   H  HCH3  0   0.220    3.3189   1.4136  -2.4565
 UBS  H22A  H  HCH3  0   0.220    2.7792   3.0696  -2.7218
 UBS  H22B  H  HCH3  0   0.234    4.4619   2.6245  -3.0032
 UBS  H23   H  HCH3  0   0.227    4.7588   4.5367   0.1774
 UBS  H23A  H  HCH3  0   0.228    5.3376   4.4012  -1.4835
 UBS  H23B  H  HCH3  0   0.215    3.7019   4.9746  -1.1650
 UBS  HN16  H  HNH1  0   0.407    3.3129  -0.7113  -1.0615
 UBS  H17   H  HCH1  0   0.278    4.2236  -2.1312   1.2631
 UBS  H25   H  HCH1  0   0.249    5.0753  -2.2399  -1.6537
 UBS  H26   H  HCH3  0   0.229    5.6942  -4.1829   0.6269
 UBS  H26A  H  HCH3  0   0.242    5.9468  -4.5156  -1.0837
 UBS  H26B  H  HCH3  0   0.239    6.8744  -3.2531  -0.3004
 UBS  H31   H  HCH3  0   0.233    2.6714  -2.8524  -1.3154
 UBS  H31A  H  HCH3  0   0.242    3.6268  -4.2695  -1.7085
 UBS  H31B  H  HCH3  0   0.227    3.1367  -3.9775  -0.0403
 UBS  HO32  H  HOH1  0   0.483    7.3410  -0.9971   1.8820

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
 UBS  C6   C1    aromatic  1.390  0.020  1.390
 UBS  C1   C2    aromatic  1.388  0.020  1.388
 UBS  C1   H1    single    0.930  0.020  1.080
 UBS  C3   C2    aromatic  1.389  0.020  1.389
 UBS  C2   H2    single    0.930  0.020  1.080
 UBS  C4   C3    aromatic  1.391  0.020  1.391
 UBS  C3   H3    single    0.930  0.020  1.080
 UBS  C5   C4    aromatic  1.393  0.020  1.393
 UBS  C7   C4    single    1.498  0.020  1.498
 UBS  C5   C6    aromatic  1.387  0.020  1.387
 UBS  C5   H5    single    0.930  0.020  1.080
 UBS  C6   H6    single    0.930  0.020  1.080
 UBS  O8   C7    single    1.435  0.020  1.435
 UBS  C7   H7    single    0.970  0.020  1.090
 UBS  C7   H7A   single    0.970  0.020  1.090
 UBS  C9   O8    single    1.333  0.020  1.333
 UBS  N10  C9    single    1.348  0.020  1.348
 UBS  O21  C9    double    1.215  0.020  1.215
 UBS  C11  N10   single    1.437  0.020  1.437
 UBS  N10  HN10  single    0.860  0.020  1.020
 UBS  P12  C11   single    1.829  0.020  1.829
 UBS  C11  H11   single    0.970  0.020  1.090
 UBS  C11  H11A  single    0.970  0.020  1.090
 UBS  N13  P12   single    1.667  0.020  1.667
 UBS  P12  O22   double    1.488  0.020  1.488
 UBS  P12  O23   single    1.612  0.020  1.612
 UBS  C14  N13   single    1.458  0.020  1.458
 UBS  N13  HN13  single    0.890  0.020  1.040
 UBS  C20  C14   single    1.528  0.020  1.528
 UBS  C14  C15   single    1.524  0.020  1.524
 UBS  C14  H14   single    0.970  0.020  1.090
 UBS  C15  O24   double    1.222  0.020  1.222
 UBS  C15  N16   single    1.340  0.020  1.340
 UBS  N16  C17   single    1.442  0.020  1.442
 UBS  N16  HN16  single    0.860  0.020  1.020
 UBS  C25  C17   single    1.540  0.020  1.540
 UBS  C17  C18   single    1.522  0.020  1.522
 UBS  C17  H17   single    0.970  0.020  1.090
 UBS  C18  O19   double    1.204  0.020  1.204
 UBS  C18  O32   single    1.324  0.020  1.324
 UBS  C21  C20   single    1.530  0.020  1.530
 UBS  C20  H20   single    0.970  0.020  1.090
 UBS  C20  H20A  single    0.970  0.020  1.090
 UBS  C22  C21   single    1.526  0.020  1.526
 UBS  C21  C23   single    1.526  0.020  1.526
 UBS  C21  H21   single    0.970  0.020  1.090
 UBS  C22  H22   single    0.970  0.020  1.090
 UBS  C22  H22A  single    0.970  0.020  1.090
 UBS  C22  H22B  single    0.970  0.020  1.090
 UBS  C23  H23   single    0.970  0.020  1.090
 UBS  C23  H23A  single    0.970  0.020  1.090
 UBS  C23  H23B  single    0.970  0.020  1.090
 UBS  O23  HO23  single    0.850  0.020  0.980
 UBS  C26  C25   single    1.526  0.020  1.526
 UBS  C31  C25   single    1.527  0.020  1.527
 UBS  C25  H25   single    0.970  0.020  1.090
 UBS  C26  H26   single    0.970  0.020  1.090
 UBS  C26  H26A  single    0.970  0.020  1.090
 UBS  C26  H26B  single    0.970  0.020  1.090
 UBS  C31  H31   single    0.970  0.020  1.090
 UBS  C31  H31A  single    0.970  0.020  1.090
 UBS  C31  H31B  single    0.970  0.020  1.090
 UBS  O32  HO32  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
 UBS  H3    C3   C4    119.63  3.000
 UBS  H3    C3   C2    119.82  3.000
 UBS  C4    C3   C2    120.55  3.000
 UBS  H2    C2   C1    120.13  3.000
 UBS  H2    C2   C3    119.91  3.000
 UBS  C1    C2   C3    119.96  3.000
 UBS  H1    C1   C6    120.03  3.000
 UBS  H1    C1   C2    120.11  3.000
 UBS  C6    C1   C2    119.86  3.000
 UBS  H6    C6   C5    119.95  3.000
 UBS  H6    C6   C1    120.03  3.000
 UBS  C5    C6   C1    120.02  3.000
 UBS  H5    C5   C4    119.75  3.000
 UBS  H5    C5   C6    119.76  3.000
 UBS  C4    C5   C6    120.48  3.000
 UBS  C7    C4   C5    120.34  3.000
 UBS  C7    C4   C3    120.52  3.000
 UBS  C5    C4   C3    119.13  3.000
 UBS  H7A   C7   H7    108.23  3.000
 UBS  H7A   C7   O8    109.81  3.000
 UBS  H7    C7   O8    110.18  3.000
 UBS  H7A   C7   C4    110.86  3.000
 UBS  H7    C7   C4    110.80  3.000
 UBS  O8    C7   C4    106.96  3.000
 UBS  C9    O8   C7    116.86  3.000
 UBS  N10   C9   O21   124.63  3.000
 UBS  O21   C9   O8    124.30  3.000
 UBS  N10   C9   O8    111.07  3.000
 UBS  HN10  N10  C11   118.70  3.000
 UBS  HN10  N10  C9    119.54  3.000
 UBS  C11   N10  C9    121.53  3.000
 UBS  H11A  C11  H11   107.11  3.000
 UBS  H11A  C11  P12   110.10  3.000
 UBS  H11   C11  P12   108.49  3.000
 UBS  H11A  C11  N10   110.65  3.000
 UBS  H11   C11  N10   109.11  3.000
 UBS  P12   C11  N10   111.26  3.000
 UBS  N13   P12  O23   104.62  3.000
 UBS  O23   P12  O22   107.97  3.000
 UBS  N13   P12  O22   119.30  3.000
 UBS  O23   P12  C11   107.02  3.000
 UBS  O22   P12  C11   114.54  3.000
 UBS  N13   P12  C11   102.41  3.000
 UBS  HO23  O23  P12   114.82  3.000
 UBS  HN13  N13  C14   113.31  3.000
 UBS  HN13  N13  P12   115.37  3.000
 UBS  C14   N13  P12   120.91  3.000
 UBS  H14   C14  C20   109.39  3.000
 UBS  H14   C14  C15   109.63  3.000
 UBS  C20   C14  C15   110.73  3.000
 UBS  H14   C14  N13   107.44  3.000
 UBS  C15   C14  N13   106.53  3.000
 UBS  C20   C14  N13   113.01  3.000
 UBS  N16   C15  O24   122.23  3.000
 UBS  N16   C15  C14   116.63  3.000
 UBS  O24   C15  C14   121.13  3.000
 UBS  H20A  C20  H20   106.62  3.000
 UBS  H20A  C20  C21   109.47  3.000
 UBS  H20   C20  C21   109.36  3.000
 UBS  H20A  C20  C14   108.40  3.000
 UBS  H20   C20  C14   107.55  3.000
 UBS  C21   C20  C14   115.10  3.000
 UBS  H21   C21  C23   107.69  3.000
 UBS  H21   C21  C22   108.13  3.000
 UBS  C23   C21  C22   110.40  3.000
 UBS  H21   C21  C20   108.87  3.000
 UBS  C23   C21  C20   109.49  3.000
 UBS  C22   C21  C20   112.14  3.000
 UBS  H22B  C22  H22A  107.71  3.000
 UBS  H22B  C22  H22   106.87  3.000
 UBS  H22A  C22  H22   107.56  3.000
 UBS  H22B  C22  C21   110.78  3.000
 UBS  H22A  C22  C21   110.88  3.000
 UBS  H22   C22  C21   112.82  3.000
 UBS  H23B  C23  H23A  107.60  3.000
 UBS  H23B  C23  H23   107.71  3.000
 UBS  H23A  C23  H23   107.87  3.000
 UBS  H23B  C23  C21   110.86  3.000
 UBS  H23A  C23  C21   111.18  3.000
 UBS  H23   C23  C21   111.45  3.000
 UBS  HN16  N16  C17   118.88  3.000
 UBS  HN16  N16  C15   119.78  3.000
 UBS  C17   N16  C15   121.09  3.000
 UBS  H17   C17  C25   108.31  3.000
 UBS  H17   C17  C18   108.68  3.000
 UBS  C25   C17  C18   111.06  3.000
 UBS  H17   C17  N16   109.34  3.000
 UBS  C18   C17  N16   109.39  3.000
 UBS  C25   C17  N16   110.02  3.000
 UBS  O32   C18  O19   124.04  3.000
 UBS  O32   C18  C17   112.17  3.000
 UBS  O19   C18  C17   123.76  3.000
 UBS  H25   C25  C31   108.74  3.000
 UBS  H25   C25  C26   108.23  3.000
 UBS  C31   C25  C26   109.99  3.000
 UBS  H25   C25  C17   107.65  3.000
 UBS  C31   C25  C17   110.24  3.000
 UBS  C26   C25  C17   111.89  3.000
 UBS  H26B  C26  H26A  106.94  3.000
 UBS  H26B  C26  H26   108.08  3.000
 UBS  H26A  C26  H26   107.66  3.000
 UBS  H26B  C26  C25   112.90  3.000
 UBS  H26A  C26  C25   109.67  3.000
 UBS  H26   C26  C25   111.36  3.000
 UBS  H31B  C31  H31A  107.80  3.000
 UBS  H31B  C31  H31   107.79  3.000
 UBS  H31A  C31  H31   107.09  3.000
 UBS  H31B  C31  C25   110.90  3.000
 UBS  H31A  C31  C25   109.89  3.000
 UBS  H31   C31  C25   113.16  3.000
 UBS  HO32  O32  C18   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
 UBS  CONST_01  C6    C1   C2   C3      0.00   0.0  0
 UBS  CONST_02  C6    C5   C4   C3      0.00   0.0  0
 UBS  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 UBS  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 UBS  CONST_05  C4    C5   C6   C1      0.00   0.0  0
 UBS  CONST_06  C4    C3   C2   C1      0.00   0.0  0
 UBS  CONST_07  C7    C4   C3   C2    180.00   0.0  0
 UBS  CONST_08  C7    C4   C5   C6    180.00   0.0  0
 UBS  CONST_09  H1    C1   C2   C3    180.00   0.0  0
 UBS  CONST_10  H5    C5   C4   C3    180.00   0.0  0
 UBS  CONST_11  H6    C6   C1   C2    180.00   0.0  0
 UBS  CONST_12  H3    C3   C2   C1    180.00   0.0  0
 UBS  CONST_13  H2    C2   C1   C6    180.00   0.0  0
 UBS  CONST_14  C17   N16  C15  C14   180.00   0.0  0
 UBS  CONST_15  C17   N16  C15  O24     0.00   0.0  0
 UBS  CONST_16  HN16  N16  C15  C14     0.00   0.0  0
 UBS  CONST_17  HO32  O32  C18  C17   180.00   0.0  0
 UBS  Var_01    O8    C7   C4   C3    -96.58  30.0  3
 UBS  Var_02    N10   C9   O8   C7    178.22  30.0  2
 UBS  Var_03    C11   N10  C9   O8   -178.42  30.0  1
 UBS  Var_04    P12   C11  N10  C9     86.33  30.0  1
 UBS  Var_05    N13   P12  C11  N10  -167.24  30.0  2
 UBS  Var_06    C14   N13  P12  C11   174.16  30.0  1
 UBS  Var_07    C22   C21  C20  C14    60.56  30.0  1
 UBS  Var_08    H22   C22  C21  C20   -63.05  30.0  3
 UBS  Var_09    H23   C23  C21  C20    58.57  30.0  3
 UBS  Var_10    H26   C26  C25  C17    56.54  30.0  3
 UBS  Var_11    H31   C31  C25  C17    61.03  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
 UBS  chir_02  C14  N13  C20  C15  negativ
 UBS  chir_03  C17  N16  C25  C18  negativ
 UBS  chir_04  P12  N13  O22  O23  both

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
 UBS  plan-1  C3    0.020
 UBS  plan-1  C2    0.020
 UBS  plan-1  C1    0.020
 UBS  plan-1  C6    0.020
 UBS  plan-1  C5    0.020
 UBS  plan-1  C4    0.020
 UBS  plan-1  C7    0.020
 UBS  plan-1  H3    0.020
 UBS  plan-1  H2    0.020
 UBS  plan-1  H1    0.020
 UBS  plan-1  H6    0.020
 UBS  plan-1  H5    0.020
 UBS  plan-2  C14   0.020
 UBS  plan-2  C15   0.020
 UBS  plan-2  O24   0.020
 UBS  plan-2  N16   0.020
 UBS  plan-2  C17   0.020
 UBS  plan-2  HN16  0.020
 UBS  plan-3  C17   0.020
 UBS  plan-3  C18   0.020
 UBS  plan-3  O19   0.020
 UBS  plan-3  O32   0.020
 UBS  plan-3  HO32  0.020
 UBS  plan-4  O8    0.020
 UBS  plan-4  C9    0.020
 UBS  plan-4  O21   0.020
 UBS  plan-4  N10   0.020

