# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 00:55:02 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=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
 K36  K36  '(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  peptide  63  33  .  2022-07-25  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_K36
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
 K36  C7   C  CH2    0  -0.239   4.9013   0.7442  -1.2022
 K36  O8   O  O2     0  -0.483   3.8222   0.0749  -0.5414
 K36  C9   C  C      0   0.760   2.6620  -0.0126  -1.2057
 K36  O10  O  O      0  -0.523   2.4808   0.4487  -2.3148
 K36  C1   C  CR6    0   0.077   6.0388   0.8015  -0.2283
 K36  C2   C  CR16   0  -0.289   6.9637  -0.2363  -0.1576
 K36  C3   C  CR16   0  -0.242   8.0017  -0.1949   0.7632
 K36  C4   C  CR16   0  -0.262   8.1234   0.8876   1.6249
 K36  C5   C  CR16   0  -0.242   7.2046   1.9272   1.5618
 K36  C6   C  CR16   0  -0.292   6.1673   1.8815   0.6405
 K36  N11  N  NH1    0  -0.655   1.7508  -0.6758  -0.4781
 K36  C12  C  CH1    0  -0.205   0.3865  -0.8641  -0.9080
 K36  C17  C  C      0   0.582  -0.4998  -0.6934   0.3219
 K36  O18  O  O      0  -0.500  -0.1430  -1.1283   1.4084
 K36  C13  C  CH2    0  -0.404   0.1888  -2.2545  -1.5291
 K36  C14  C  CH1    0  -0.259  -1.1864  -2.5294  -2.1409
 K36  C15  C  CH3    0  -0.646  -1.4898  -1.5988  -3.3107
 K36  C16  C  CH3    0  -0.649  -1.2608  -3.9865  -2.5873
 K36  N19  N  NH1    0  -0.629  -1.6670  -0.0759   0.1135
 K36  C20  C  CH1    0  -0.122  -2.6361   0.1684   1.1552
 K36  C21  C  CH1    0  -0.160  -3.6629  -0.9750   1.2153
 K36  O22  O  OH1    0  -0.651  -4.4039  -0.9599   2.3976
 K36  C24  C  CH2    0  -0.451  -3.2408   1.5631   1.0128
 K36  C25  C  CH1    0  -0.393  -2.3452   2.7246   1.4671
 K36  C26  C  CH2    0  -0.473  -2.9575   4.0584   1.0309
 K36  C27  C  CH2    0  -0.260  -2.3823   4.2697  -0.3736
 K36  N28  N  NH1    0  -0.619  -1.1091   3.5868  -0.2824
 K36  C29  C  C      0   0.546  -0.9861   2.7618   0.7729
 K36  O30  O  O      0  -0.482   0.0286   2.1770   1.1107
 K36  S1   S  S      0   1.390  -4.8363  -1.0021  -0.1968
 K36  O1   O  OS     0  -0.759  -5.8957  -0.0599   0.2363
 K36  O2   O  OS     0  -0.726  -4.1012  -0.5406  -1.3898
 K36  O3   O  OS    -1  -0.749  -5.3083  -2.3929  -0.2910
 K36  H1   H  HCH2   0   0.245   5.1874   0.1967  -2.1030
 K36  H2   H  HCH2   0   0.246   4.5974   1.7496  -1.4994
 K36  H3   H  HCR6   0   0.255   6.8765  -1.0811  -0.8307
 K36  H18  H  HCR6   0   0.258   8.7162  -1.0064   0.8068
 K36  H28  H  HCR6   0   0.259   8.9348   0.9230   2.3401
 K36  H29  H  HCR6   0   0.258   7.2973   2.7753   2.2277
 K36  H30  H  HCR6   0   0.254   5.4550   2.6968   0.5937
 K36  H4   H  HNH1   0   0.395   1.9985  -1.0193   0.4372
 K36  H5   H  HCH1   0   0.267   0.1608  -0.0920  -1.6451
 K36  H6   H  HCH2   0   0.235   0.9504  -2.3740  -2.3064
 K36  H7   H  HCH2   0   0.231   0.4058  -3.0056  -0.7629
 K36  H8   H  HCH1   0   0.229  -1.9612  -2.3790  -1.3823
 K36  H9   H  HCH3   0   0.230  -2.4646  -1.8273  -3.7416
 K36  H10  H  HCH3   0   0.217  -1.5163  -0.5479  -3.0197
 K36  H11  H  HCH3   0   0.212  -0.7374  -1.7039  -4.0961
 K36  H12  H  HCH3   0   0.225  -1.0713  -4.6672  -1.7553
 K36  H13  H  HCH3   0   0.227  -2.2463  -4.2224  -2.9915
 K36  H14  H  HCH3   0   0.213  -0.5220  -4.1995  -3.3640
 K36  H15  H  HNH1   0   0.401  -1.9411   0.1625  -0.8271
 K36  H16  H  HCH1   0   0.271  -2.1006   0.1200   2.1068
 K36  H17  H  HCH1   0   0.274  -3.1109  -1.9189   1.1791
 K36  H19  H  HOH1   0   0.448  -5.1415  -0.3458   2.2794
 K36  H20  H  HCH2   0   0.243  -3.5653   1.7215  -0.0194
 K36  H21  H  HCH2   0   0.251  -4.1443   1.6232   1.6221
 K36  H22  H  HCH1   0   0.273  -2.1992   2.6607   2.5473
 K36  H23  H  HCH2   0   0.253  -4.0474   4.0552   1.0388
 K36  H24  H  HCH2   0   0.257  -2.6209   4.8618   1.6883
 K36  H25  H  HCH2   0   0.234  -3.0177   3.8333  -1.1498
 K36  H26  H  HCH2   0   0.255  -2.2445   5.3236  -0.6134
 K36  H27  H  HNH1   0   0.393  -0.3547   3.7461  -0.9317

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
 K36  O22  C21  single    1.395  0.020  1.395
 K36  C21  C20  single    1.538  0.020  1.538
 K36  C20  C24  single    1.527  0.020  1.527
 K36  C20  N19  single    1.444  0.020  1.444
 K36  C24  C25  single    1.535  0.020  1.535
 K36  C26  C27  single    1.532  0.020  1.532
 K36  C26  C25  single    1.531  0.020  1.531
 K36  C27  N28  single    1.448  0.020  1.448
 K36  O18  C17  double    1.224  0.020  1.224
 K36  N19  C17  single    1.337  0.020  1.337
 K36  C25  C29  single    1.527  0.020  1.527
 K36  C29  N28  single    1.345  0.020  1.345
 K36  C29  O30  double    1.219  0.020  1.219
 K36  C17  C12  single    1.526  0.020  1.526
 K36  C13  C12  single    1.536  0.020  1.536
 K36  C13  C14  single    1.530  0.020  1.530
 K36  C12  N11  single    1.443  0.020  1.443
 K36  C15  C14  single    1.525  0.020  1.525
 K36  C14  C16  single    1.526  0.020  1.526
 K36  N11  C9   single    1.341  0.020  1.341
 K36  O10  C9   double    1.215  0.020  1.215
 K36  C9   O8   single    1.340  0.020  1.340
 K36  O8   C7   single    1.431  0.020  1.431
 K36  C7   H1   single    0.970  0.020  1.090
 K36  C7   H2   single    0.970  0.020  1.090
 K36  N11  H4   single    0.860  0.020  1.020
 K36  C12  H5   single    0.970  0.020  1.090
 K36  C13  H6   single    0.970  0.020  1.090
 K36  C13  H7   single    0.970  0.020  1.090
 K36  C14  H8   single    0.970  0.020  1.090
 K36  C15  H9   single    0.970  0.020  1.090
 K36  C15  H10  single    0.970  0.020  1.090
 K36  C15  H11  single    0.970  0.020  1.090
 K36  C16  H12  single    0.970  0.020  1.090
 K36  C16  H13  single    0.970  0.020  1.090
 K36  C16  H14  single    0.970  0.020  1.090
 K36  N19  H15  single    0.860  0.020  1.020
 K36  C20  H16  single    0.970  0.020  1.090
 K36  C21  H17  single    0.970  0.020  1.090
 K36  O22  H19  single    0.850  0.020  0.980
 K36  C24  H20  single    0.970  0.020  1.090
 K36  C24  H21  single    0.970  0.020  1.090
 K36  C25  H22  single    0.970  0.020  1.090
 K36  C26  H23  single    0.970  0.020  1.090
 K36  C26  H24  single    0.970  0.020  1.090
 K36  C27  H25  single    0.970  0.020  1.090
 K36  C27  H26  single    0.970  0.020  1.090
 K36  N28  H27  single    0.860  0.020  1.020
 K36  C7   C1   single    1.499  0.020  1.499
 K36  C1   C2   aromatic  1.392  0.020  1.392
 K36  C2   C3   aromatic  1.388  0.020  1.388
 K36  C3   C4   aromatic  1.389  0.020  1.389
 K36  C4   C5   aromatic  1.389  0.020  1.389
 K36  C5   C6   aromatic  1.388  0.020  1.388
 K36  C6   C1   aromatic  1.392  0.020  1.392
 K36  C21  S1   single    1.836  0.020  1.836
 K36  S1   O1   deloc     1.482  0.020  1.482
 K36  S1   O2   deloc     1.475  0.020  1.475
 K36  S1   O3   deloc     1.472  0.020  1.472
 K36  C2   H3   single    0.930  0.020  1.080
 K36  C3   H18  single    0.930  0.020  1.080
 K36  C4   H28  single    0.930  0.020  1.080
 K36  C5   H29  single    0.930  0.020  1.080
 K36  C6   H30  single    0.930  0.020  1.080

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
 K36  H2   C7   H1   108.06  3.000
 K36  H2   C7   C1   110.67  3.000
 K36  H1   C7   C1   110.87  3.000
 K36  C1   C7   O8   106.86  3.000
 K36  H2   C7   O8   110.28  3.000
 K36  H1   C7   O8   110.11  3.000
 K36  C9   O8   C7   117.03  3.000
 K36  N11  C9   O10  125.56  3.000
 K36  O10  C9   O8   123.85  3.000
 K36  N11  C9   O8   110.58  3.000
 K36  C6   C1   C2   119.04  3.000
 K36  C6   C1   C7   120.35  3.000
 K36  C2   C1   C7   120.59  3.000
 K36  H3   C2   C3   119.70  3.000
 K36  H3   C2   C1   119.75  3.000
 K36  C3   C2   C1   120.55  3.000
 K36  H18  C3   C4   120.10  3.000
 K36  H18  C3   C2   119.88  3.000
 K36  C4   C3   C2   120.02  3.000
 K36  H28  C4   C5   120.10  3.000
 K36  H28  C4   C3   120.08  3.000
 K36  C5   C4   C3   119.82  3.000
 K36  H29  C5   C6   119.89  3.000
 K36  H29  C5   C4   120.13  3.000
 K36  C6   C5   C4   119.99  3.000
 K36  H30  C6   C5   119.67  3.000
 K36  H30  C6   C1   119.75  3.000
 K36  C5   C6   C1   120.59  3.000
 K36  H4   N11  C12  117.27  3.000
 K36  H4   N11  C9   119.59  3.000
 K36  C12  N11  C9   123.04  3.000
 K36  H5   C12  C13  109.93  3.000
 K36  H5   C12  C17  110.20  3.000
 K36  C13  C12  C17  110.65  3.000
 K36  H5   C12  N11  107.73  3.000
 K36  C13  C12  N11  111.13  3.000
 K36  C17  C12  N11  107.13  3.000
 K36  N19  C17  O18  123.86  3.000
 K36  N19  C17  C12  115.68  3.000
 K36  O18  C17  C12  120.45  3.000
 K36  H7   C13  H6   106.51  3.000
 K36  H7   C13  C14  109.56  3.000
 K36  H6   C13  C14  108.77  3.000
 K36  H7   C13  C12  108.21  3.000
 K36  H6   C13  C12  107.24  3.000
 K36  C14  C13  C12  116.11  3.000
 K36  H8   C14  C16  107.43  3.000
 K36  H8   C14  C15  107.87  3.000
 K36  C16  C14  C15  110.40  3.000
 K36  H8   C14  C13  109.53  3.000
 K36  C16  C14  C13  109.42  3.000
 K36  C15  C14  C13  112.07  3.000
 K36  H11  C15  H10  107.53  3.000
 K36  H11  C15  H9   108.15  3.000
 K36  H10  C15  H9   106.60  3.000
 K36  H11  C15  C14  110.83  3.000
 K36  H10  C15  C14  112.83  3.000
 K36  H9   C15  C14  110.68  3.000
 K36  H14  C16  H13  107.77  3.000
 K36  H14  C16  H12  107.62  3.000
 K36  H13  C16  H12  107.72  3.000
 K36  H14  C16  C14  111.17  3.000
 K36  H13  C16  C14  111.04  3.000
 K36  H12  C16  C14  111.35  3.000
 K36  H15  N19  C20  116.78  3.000
 K36  H15  N19  C17  119.47  3.000
 K36  C20  N19  C17  123.49  3.000
 K36  H16  C20  C24  108.40  3.000
 K36  H16  C20  C21  105.08  3.000
 K36  C24  C20  C21  114.73  3.000
 K36  H16  C20  N19  106.96  3.000
 K36  C24  C20  N19  110.68  3.000
 K36  C21  C20  N19  110.52  3.000
 K36  H17  C21  S1   106.51  3.000
 K36  S1   C21  O22  108.21  3.000
 K36  H17  C21  O22  107.78  3.000
 K36  S1   C21  C20  114.05  3.000
 K36  H17  C21  C20  107.66  3.000
 K36  O22  C21  C20  112.31  3.000
 K36  H19  O22  C21  107.96  3.000
 K36  H21  C24  H20  105.86  3.000
 K36  H21  C24  C25  106.02  3.000
 K36  H20  C24  C25  110.05  3.000
 K36  H21  C24  C20  109.03  3.000
 K36  H20  C24  C20  109.75  3.000
 K36  C25  C24  C20  115.62  3.000
 K36  H22  C25  C29  109.40  3.000
 K36  H22  C25  C26  112.73  3.000
 K36  C29  C25  C26  101.84  3.000
 K36  H22  C25  C24  109.05  3.000
 K36  C29  C25  C24  113.77  3.000
 K36  C26  C25  C24  109.96  3.000
 K36  H24  C26  H23  107.84  3.000
 K36  H24  C26  C27  109.56  3.000
 K36  H23  C26  C27  112.49  3.000
 K36  H24  C26  C25  110.26  3.000
 K36  H23  C26  C25  113.28  3.000
 K36  C27  C26  C25  103.36  3.000
 K36  H26  C27  H25  107.64  3.000
 K36  H26  C27  N28  111.03  3.000
 K36  H25  C27  N28  111.56  3.000
 K36  H26  C27  C26  112.49  3.000
 K36  H25  C27  C26  112.17  3.000
 K36  N28  C27  C26  101.97  3.000
 K36  H27  N28  C29  122.26  3.000
 K36  H27  N28  C27  122.90  3.000
 K36  C29  N28  C27  114.78  3.000
 K36  O30  C29  N28  126.00  3.000
 K36  O30  C29  C25  127.12  3.000
 K36  N28  C29  C25  106.87  3.000
 K36  O3   S1   O2   113.81  3.000
 K36  O3   S1   O1   112.96  3.000
 K36  O2   S1   O1   113.17  3.000
 K36  O3   S1   C21  105.55  3.000
 K36  O2   S1   C21  107.39  3.000
 K36  O1   S1   C21  102.86  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
 K36  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 K36  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 K36  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 K36  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 K36  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 K36  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 K36  CONST_07  C27  N28  C29  C25    0.00   0.0  0
 K36  CONST_08  C3   C2   C1   C7   180.00   0.0  0
 K36  CONST_09  C5   C6   C1   C7   180.00   0.0  0
 K36  CONST_10  O30  C29  N28  C27  180.00   0.0  0
 K36  CONST_11  H18  C3   C2   C1   180.00   0.0  0
 K36  CONST_12  H29  C5   C6   C1   180.00   0.0  0
 K36  CONST_13  H30  C6   C1   C2   180.00   0.0  0
 K36  CONST_14  H28  C4   C3   C2   180.00   0.0  0
 K36  CONST_15  H3   C2   C3   C4   180.00   0.0  0
 K36  CONST_16  H27  N28  C29  C25  180.00   0.0  0
 K36  CONST_17  C20  N19  C17  C12  180.00   0.0  0
 K36  CONST_18  C20  N19  C17  O18    0.00   0.0  0
 K36  CONST_19  H15  N19  C17  C12    0.00   0.0  0
 K36  Var_01    N28  C27  C26  C25  -29.48  30.0  1
 K36  Var_02    C29  N28  C27  C26   15.42  30.0  1
 K36  Var_03    C2   C1   C7   O8    88.69  30.0  2
 K36  Var_04    C1   C7   O8   C9   175.84  30.0  3
 K36  Var_05    N11  C9   O8   C7   179.21  30.0  1
 K36  Var_06    C12  N11  C9   O8   176.66  30.0  1
 K36  Var_07    C15  C14  C13  C12   62.67  30.0  3
 K36  Var_08    H9   C15  C14  C13  178.86  30.0  3
 K36  Var_09    H12  C16  C14  C13   57.67  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
 K36  chir_01  C12  C17  C13  N11  positiv
 K36  chir_02  C20  N19  C24  C21  negativ
 K36  chir_03  C21  S1   O22  C20  positiv
 K36  chir_04  C25  C24  C26  C29  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
 K36  plan-1  C7   0.020
 K36  plan-1  C1   0.020
 K36  plan-1  C2   0.020
 K36  plan-1  C3   0.020
 K36  plan-1  C4   0.020
 K36  plan-1  C5   0.020
 K36  plan-1  C6   0.020
 K36  plan-1  H3   0.020
 K36  plan-1  H18  0.020
 K36  plan-1  H28  0.020
 K36  plan-1  H29  0.020
 K36  plan-1  H30  0.020
 K36  plan-2  C12  0.020
 K36  plan-2  C17  0.020
 K36  plan-2  O18  0.020
 K36  plan-2  N19  0.020
 K36  plan-2  C20  0.020
 K36  plan-2  H15  0.020
 K36  plan-3  C25  0.020
 K36  plan-3  C27  0.020
 K36  plan-3  N28  0.020
 K36  plan-3  C29  0.020
 K36  plan-3  O30  0.020
 K36  plan-3  H27  0.020
 K36  plan-4  O8   0.020
 K36  plan-4  C9   0.020
 K36  plan-4  O10  0.020
 K36  plan-4  N11  0.020

