# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:57:57 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  61  31  .  2022-03-23  2022-03-23
;
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  -0.294  -6.9750  -1.5416  -0.9124
 UBS  C2    C  CR16   0  -0.242  -8.3147  -1.2922  -0.6434
 UBS  C1    C  CR16   0  -0.262  -8.7693   0.0150  -0.5343
 UBS  C6    C  CR16   0  -0.243  -7.8808   1.0712  -0.6975
 UBS  C5    C  CR16   0  -0.287  -6.5438   0.8178  -0.9675
 UBS  C4    C  CR6    0   0.076  -6.0792  -0.4904  -1.0784
 UBS  C7    C  CH2    0  -0.235  -4.6271  -0.7559  -1.3374
 UBS  O8    O  O2     0  -0.485  -3.9600  -0.6813  -0.0746
 UBS  C9    C  C      0   0.750  -2.6212  -0.7843  -0.0873
 UBS  O21   O  O      0  -0.524  -1.9678  -0.8996  -1.1044
 UBS  N10   N  NH1    0  -0.648  -2.1345  -0.7916   1.1660
 UBS  C11   C  CH2    0  -0.564  -0.7364  -0.5384   1.4421
 UBS  P12   P  P      0   1.228  -0.4320   1.2612   1.7337
 UBS  O22   O  O      0  -0.814  -0.8899   1.6179   3.1281
 UBS  O23   O  OP    -1  -0.800  -0.9939   1.9990   0.5434
 UBS  N13   N  NH1    0  -0.787   1.2709   1.2841   1.7482
 UBS  C14   C  CH1    0  -0.193   2.0383   1.3568   0.5224
 UBS  C15   C  C      0   0.568   3.2974   0.5212   0.7249
 UBS  O24   O  O      0  -0.520   4.1283   0.8356   1.5720
 UBS  C20   C  CH2    0  -0.399   2.3848   2.7883   0.1179
 UBS  C21   C  CH1    0  -0.249   3.2546   2.9381  -1.1314
 UBS  C22   C  CH3    0  -0.660   2.6475   2.2509  -2.3528
 UBS  C23   C  CH3    0  -0.649   3.4902   4.4186  -1.4165
 UBS  N16   N  NH1    0  -0.626   3.3932  -0.5558  -0.0591
 UBS  C17   C  CH1    0  -0.171   4.4837  -1.5068  -0.0799
 UBS  C18   C  C      0   0.421   4.9111  -1.7261  -1.5499
 UBS  O19   O  O      0  -0.605   3.9805  -1.7973  -2.3784
 UBS  C25   C  CH1    0  -0.231   4.0532  -2.8344   0.5758
 UBS  C26   C  CH3    0  -0.657   5.1692  -3.8737   0.5322
 UBS  C31   C  CH3    0  -0.654   3.5964  -2.6163   2.0151
 UBS  O32   O  OC    -1  -0.605   6.1294  -1.8334  -1.7787
 UBS  H3    H  HCR6   0   0.255  -6.6249  -2.5636  -0.9996
 UBS  H2    H  HCR6   0   0.258  -9.0027  -2.1184  -0.5200
 UBS  H1    H  HCR6   0   0.258  -9.8134   0.2113  -0.3274
 UBS  H6    H  HCR6   0   0.258  -8.2305   2.0923  -0.6162
 UBS  H5    H  HCR6   0   0.255  -5.8557   1.6448  -1.0979
 UBS  H7    H  HCH2   0   0.243  -4.4873  -1.7448  -1.7798
 UBS  H7A   H  HCH2   0   0.244  -4.2160  -0.0161  -2.0270
 UBS  HN10  H  HNH1   0   0.391  -2.7841  -0.5951   1.9117
 UBS  H11   H  HCH2   0   0.245  -0.4297  -1.1224   2.3120
 UBS  H11A  H  HCH2   0   0.246  -0.1434  -0.8949   0.5999
 UBS  HN13  H  HNH1   0   0.358   1.6956   1.7724   2.5240
 UBS  H14   H  HCH1   0   0.234   1.4282   0.9111  -0.2683
 UBS  H20   H  HCH2   0   0.226   1.4368   3.3139  -0.0315
 UBS  H20A  H  HCH2   0   0.213   2.8863   3.2740   0.9611
 UBS  H21   H  HCH1   0   0.218   4.2307   2.4802  -0.9312
 UBS  H22   H  HCH3   0   0.220   2.6488   1.1637  -2.2625
 UBS  H22A  H  HCH3   0   0.215   1.6150   2.5737  -2.5094
 UBS  H22B  H  HCH3   0   0.226   3.2100   2.4953  -3.2558
 UBS  H23   H  HCH3   0   0.223   3.9157   4.9306  -0.5515
 UBS  H23A  H  HCH3   0   0.224   4.1757   4.5580  -2.2542
 UBS  H23B  H  HCH3   0   0.213   2.5522   4.9196  -1.6683
 UBS  HN16  H  HNH1   0   0.381   2.7014  -0.6945  -0.7796
 UBS  H17   H  HCH1   0   0.222   5.3125  -1.0865   0.4936
 UBS  H25   H  HCH1   0   0.210   3.2025  -3.2190   0.0001
 UBS  H26   H  HCH3   0   0.212   6.0662  -3.5077   1.0377
 UBS  H26A  H  HCH3   0   0.221   4.8565  -4.7872   1.0403
 UBS  H26B  H  HCH3   0   0.230   5.4499  -4.1463  -0.4841
 UBS  H31   H  HCH3   0   0.228   2.7630  -1.9166   2.0817
 UBS  H31A  H  HCH3   0   0.224   3.2683  -3.5570   2.4612
 UBS  H31B  H  HCH3   0   0.211   4.4123  -2.2257   2.6279

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    1.499  0.020  1.499
 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    1.430  0.020  1.430
 UBS  C7   H7    single    0.970  0.020  1.090
 UBS  C7   H7A   single    0.970  0.020  1.090
 UBS  C9   O8    single    1.343  0.020  1.343
 UBS  N10  C9    single    1.345  0.020  1.345
 UBS  O21  C9    double    1.214  0.020  1.214
 UBS  C11  N10   single    1.447  0.020  1.447
 UBS  N10  HN10  single    0.890  0.020  1.040
 UBS  P12  C11   single    1.848  0.020  1.848
 UBS  C11  H11   single    0.970  0.020  1.090
 UBS  C11  H11A  single    0.970  0.020  1.090
 UBS  N13  P12   single    1.703  0.020  1.703
 UBS  P12  O22   deloc     1.510  0.020  1.510
 UBS  P12  O23   deloc     1.509  0.020  1.509
 UBS  C14  N13   single    1.448  0.020  1.448
 UBS  N13  HN13  single    0.890  0.020  1.040
 UBS  C20  C14   single    1.527  0.020  1.527
 UBS  C14  C15   single    1.525  0.020  1.525
 UBS  C14  H14   single    0.970  0.020  1.090
 UBS  C15  O24   double    1.227  0.020  1.227
 UBS  C15  N16   single    1.336  0.020  1.336
 UBS  N16  C17   single    1.447  0.020  1.447
 UBS  N16  HN16  single    0.860  0.020  1.020
 UBS  C25  C17   single    1.542  0.020  1.542
 UBS  C17  C18   single    1.547  0.020  1.547
 UBS  C17  H17   single    0.970  0.020  1.090
 UBS  C18  O19   deloc     1.248  0.020  1.248
 UBS  C18  O32   deloc     1.244  0.020  1.244
 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    1.527  0.020  1.527
 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  C26  C25   single    1.526  0.020  1.526
 UBS  C31  C25   single    1.526  0.020  1.526
 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

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    119.67  3.000
 UBS  H3    C3   C2    119.76  3.000
 UBS  C4    C3   C2    120.56  3.000
 UBS  H2    C2   C1    120.12  3.000
 UBS  H2    C2   C3    119.88  3.000
 UBS  C1    C2   C3    120.01  3.000
 UBS  H1    C1   C6    120.09  3.000
 UBS  H1    C1   C2    120.11  3.000
 UBS  C6    C1   C2    119.80  3.000
 UBS  H6    C6   C5    119.89  3.000
 UBS  H6    C6   C1    120.10  3.000
 UBS  C5    C6   C1    120.01  3.000
 UBS  H5    C5   C4    119.69  3.000
 UBS  H5    C5   C6    119.74  3.000
 UBS  C4    C5   C6    120.57  3.000
 UBS  C7    C4   C5    120.23  3.000
 UBS  C7    C4   C3    120.71  3.000
 UBS  C5    C4   C3    119.05  3.000
 UBS  H7A   C7   H7    108.02  3.000
 UBS  H7A   C7   O8    110.29  3.000
 UBS  H7    C7   O8    110.19  3.000
 UBS  H7A   C7   C4    110.73  3.000
 UBS  H7    C7   C4    110.75  3.000
 UBS  O8    C7   C4    106.87  3.000
 UBS  C9    O8   C7    116.92  3.000
 UBS  N10   C9   O21   125.83  3.000
 UBS  O21   C9   O8    123.48  3.000
 UBS  N10   C9   O8    110.64  3.000
 UBS  HN10  N10  C11   116.56  3.000
 UBS  HN10  N10  C9    117.08  3.000
 UBS  C11   N10  C9    121.77  3.000
 UBS  H11A  C11  H11   106.74  3.000
 UBS  H11A  C11  P12   110.53  3.000
 UBS  H11   C11  P12   110.42  3.000
 UBS  H11A  C11  N10   108.72  3.000
 UBS  H11   C11  N10   109.25  3.000
 UBS  P12   C11  N10   111.07  3.000
 UBS  N13   P12  O23   111.87  3.000
 UBS  O23   P12  O22   119.99  3.000
 UBS  N13   P12  O22   106.98  3.000
 UBS  O23   P12  C11   106.88  3.000
 UBS  O22   P12  C11   109.01  3.000
 UBS  N13   P12  C11   100.32  3.000
 UBS  HN13  N13  C14   113.76  3.000
 UBS  HN13  N13  P12   115.68  3.000
 UBS  C14   N13  P12   121.56  3.000
 UBS  H14   C14  C20   108.49  3.000
 UBS  H14   C14  C15   109.47  3.000
 UBS  C20   C14  C15   111.19  3.000
 UBS  H14   C14  N13   107.21  3.000
 UBS  C15   C14  N13   107.32  3.000
 UBS  C20   C14  N13   113.05  3.000
 UBS  N16   C15  O24   124.27  3.000
 UBS  N16   C15  C14   115.03  3.000
 UBS  O24   C15  C14   120.69  3.000
 UBS  H20A  C20  H20   106.79  3.000
 UBS  H20A  C20  C21   108.97  3.000
 UBS  H20   C20  C21   109.52  3.000
 UBS  H20A  C20  C14   108.41  3.000
 UBS  H20   C20  C14   106.85  3.000
 UBS  C21   C20  C14   115.92  3.000
 UBS  H21   C21  C23   107.57  3.000
 UBS  H21   C21  C22   108.17  3.000
 UBS  C23   C21  C22   110.39  3.000
 UBS  H21   C21  C20   108.43  3.000
 UBS  C23   C21  C20   109.60  3.000
 UBS  C22   C21  C20   112.52  3.000
 UBS  H22B  C22  H22A  107.59  3.000
 UBS  H22B  C22  H22   106.92  3.000
 UBS  H22A  C22  H22   107.89  3.000
 UBS  H22B  C22  C21   110.86  3.000
 UBS  H22A  C22  C21   110.93  3.000
 UBS  H22   C22  C21   112.44  3.000
 UBS  H23B  C23  H23A  107.68  3.000
 UBS  H23B  C23  H23   107.59  3.000
 UBS  H23A  C23  H23   107.67  3.000
 UBS  H23B  C23  C21   110.81  3.000
 UBS  H23A  C23  C21   111.37  3.000
 UBS  H23   C23  C21   111.54  3.000
 UBS  HN16  N16  C17   114.60  3.000
 UBS  HN16  N16  C15   118.76  3.000
 UBS  C17   N16  C15   126.33  3.000
 UBS  H17   C17  C25   108.66  3.000
 UBS  H17   C17  C18   110.12  3.000
 UBS  C25   C17  C18   111.05  3.000
 UBS  H17   C17  N16   108.15  3.000
 UBS  C18   C17  N16   108.37  3.000
 UBS  C25   C17  N16   110.45  3.000
 UBS  O32   C18  O19   127.09  3.000
 UBS  O32   C18  C17   117.24  3.000
 UBS  O19   C18  C17   115.66  3.000
 UBS  H25   C25  C31   108.24  3.000
 UBS  H25   C25  C26   108.27  3.000
 UBS  C31   C25  C26   110.08  3.000
 UBS  H25   C25  C17   107.17  3.000
 UBS  C31   C25  C17   111.20  3.000
 UBS  C26   C25  C17   111.73  3.000
 UBS  H26B  C26  H26A  107.39  3.000
 UBS  H26B  C26  H26   107.70  3.000
 UBS  H26A  C26  H26   107.48  3.000
 UBS  H26B  C26  C25   112.69  3.000
 UBS  H26A  C26  C25   110.32  3.000
 UBS  H26   C26  C25   111.04  3.000
 UBS  H31B  C31  H31A  107.66  3.000
 UBS  H31B  C31  H31   107.89  3.000
 UBS  H31A  C31  H31   107.36  3.000
 UBS  H31B  C31  C25   110.89  3.000
 UBS  H31A  C31  C25   110.63  3.000
 UBS  H31   C31  C25   112.22  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  Var_01    O8    C7   C4   C3    -96.02  30.0  3
 UBS  Var_02    N10   C9   O8   C7   -175.72  30.0  1
 UBS  Var_03    C11   N10  C9   O8   -163.35  30.0  1
 UBS  Var_04    P12   C11  N10  C9     90.88  30.0  2
 UBS  Var_05    N13   P12  C11  N10  -170.47  30.0  1
 UBS  Var_06    C14   N13  P12  C11    83.76  30.0  2
 UBS  Var_07    C22   C21  C20  C14    55.76  30.0  3
 UBS  Var_08    H22   C22  C21  C20   -68.65  30.0  3
 UBS  Var_09    H23   C23  C21  C20    54.99  30.0  3
 UBS  Var_10    H26   C26  C25  C17    58.45  30.0  3
 UBS  Var_11    H31   C31  C25  C17    58.57  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

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-4  O8    0.020
 UBS  plan-4  C9    0.020
 UBS  plan-4  O21   0.020
 UBS  plan-4  N10   0.020

