# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 10:17:09 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CO)C[C@@H]2CCNC2=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
 VJA  VJA  "N-[(benzyloxy)carbonyl]-L-valyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide"  ligand  76  36  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VJA
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
 VJA  C1   C  CR16  0  -0.263  -17.9185  10.3287  -3.3567
 VJA  C10  C  CH2   0  -0.143  -12.9407  -1.8986   2.3496
 VJA  C11  C  CH1   0  -0.176  -14.6824   5.0614  -0.1877
 VJA  C12  C  C     0   0.572  -14.9110   3.7704   0.5977
 VJA  C14  C  CH1   0  -0.207  -15.5351   1.4173   0.4808
 VJA  C15  C  C     0   0.572  -14.1700   0.7930   0.8031
 VJA  C17  C  CH1   0  -0.104  -12.9408  -0.4062   2.6481
 VJA  C19  C  CH2   0  -0.442  -11.5861   0.2557   2.3820
 VJA  C2   C  CR16  0  -0.240  -18.8851   9.3329  -3.3559
 VJA  C20  C  CR15  0  -0.423  -11.5130   1.7436   2.6989
 VJA  C21  C  CH2   0  -0.461  -10.2716   2.4398   2.1408
 VJA  C22  C  CH2   0  -0.261  -10.0989   3.6504   3.0555
 VJA  C24  C  CR5   0   0.566  -11.4559   2.0952   4.1782
 VJA  C3   C  CR16  0  -0.295  -19.0708   8.5449  -2.2271
 VJA  C30  C  CH1   0  -0.259  -13.1979   5.4537  -0.1645
 VJA  C31  C  CH3   0  -0.649  -12.9693   6.7515  -0.9313
 VJA  C32  C  CH3   0  -0.676  -12.3371   4.3395  -0.7507
 VJA  C34  C  CH2   0  -0.439  -16.2923   0.5014  -0.4788
 VJA  C35  C  CH1   0  -0.237  -17.7026   0.9664  -0.8506
 VJA  C36  C  CH3   0  -0.659  -18.6174   1.0688   0.3647
 VJA  C37  C  CH3   0  -0.649  -18.2902   0.0111  -1.8850
 VJA  C4   C  CR6   0   0.063  -18.3039   8.7496  -1.0862
 VJA  C5   C  CR16  0  -0.280  -17.3395   9.7555  -1.0917
 VJA  C6   C  CR16  0  -0.241  -17.1453  10.5373  -2.2208
 VJA  C7   C  CH2   0  -0.246  -18.5170   7.9111   0.1436
 VJA  C9   C  C     0   0.756  -16.7359   6.3837  -0.0786
 VJA  N10  N  NH1   0  -0.656  -15.4994   6.1086   0.3758
 VJA  N13  N  NH1   0  -0.628  -15.3454   2.7203  -0.1124
 VJA  N16  N  NH1   0  -0.646  -14.0752   0.2759   2.0357
 VJA  N23  N  NR15  0  -0.630  -10.6405   3.1576   4.3045
 VJA  O26  O  O     0  -0.485  -12.0459   1.5377   5.0906
 VJA  O29  O  O     0  -0.501  -17.2817   5.8263  -1.0066
 VJA  O33  O  O     0  -0.486  -14.7134   3.7236   1.8036
 VJA  O38  O  O     0  -0.486  -13.2866   0.7924  -0.0393
 VJA  O8   O  O2    0  -0.483  -17.2928   7.3713   0.6367
 VJA  H1   H  HCR6  0   0.255  -17.7669  10.9399  -4.2370
 VJA  H2   H  HCH2  0   0.204  -13.9100  -2.3099   2.6604
 VJA  H3   H  HCH2  0   0.196  -12.1790  -2.3632   2.9909
 VJA  H4   H  HCH1  0   0.269  -14.9807   4.9285  -1.2310
 VJA  H5   H  HCH1  0   0.270  -16.1148   1.5374   1.3991
 VJA  H6   H  HCH1  0   0.265  -13.1267  -0.3345   3.7208
 VJA  H7   H  HCH2  0   0.236  -10.8451  -0.2768   2.9858
 VJA  H8   H  HCH2  0   0.252  -11.2899   0.1123   1.3445
 VJA  H9   H  HCR6  0   0.254  -19.4893   9.1610  -4.2374
 VJA  H10  H  HCR5  0   0.288  -12.4008   2.2555   2.3078
 VJA  H11  H  HCH2  0   0.254  -10.3739   2.7168   1.0930
 VJA  H12  H  HCH2  0   0.242   -9.4042   1.7806   2.2313
 VJA  H13  H  HCH2  0   0.249   -9.0581   3.9523   3.1690
 VJA  H14  H  HCH2  0   0.233  -10.6632   4.5149   2.6903
 VJA  H15  H  HCR6  0   0.252  -19.8179   7.7602  -2.2369
 VJA  H16  H  HCH1  0   0.236  -12.9037   5.6037   0.8808
 VJA  H17  H  HCH3  0   0.233  -13.5283   7.5882  -0.5134
 VJA  H18  H  HCH3  0   0.234  -11.9125   7.0199  -0.9116
 VJA  H19  H  HCH3  0   0.220  -13.2629   6.6400  -1.9775
 VJA  H20  H  HCH3  0   0.246  -12.4197   3.4020  -0.2006
 VJA  H21  H  HCH3  0   0.224  -12.6119   4.1427  -1.7894
 VJA  H22  H  HCH3  0   0.237  -11.2868   4.6316  -0.7366
 VJA  H23  H  HCH2  0   0.245  -16.3571  -0.4895  -0.0179
 VJA  H24  H  HCH2  0   0.242  -15.6977   0.3811  -1.3899
 VJA  H25  H  HCH1  0   0.223  -17.6374   1.9581  -1.3120
 VJA  H26  H  HCH3  0   0.230  -18.2735   1.8142   1.0830
 VJA  H27  H  HCH3  0   0.231  -19.6271   1.3522   0.0643
 VJA  H28  H  HCH3  0   0.216  -18.6829   0.1099   0.8846
 VJA  H29  H  HCH3  0   0.228  -19.2810   0.3379  -2.2039
 VJA  H30  H  HCH3  0   0.226  -17.6588  -0.0538  -2.7727
 VJA  H31  H  HCH3  0   0.215  -18.3897  -0.9962  -1.4738
 VJA  H32  H  HCR6  0   0.253  -16.7344   9.9328  -0.2105
 VJA  H33  H  HCR6  0   0.254  -16.3912  11.3139  -2.2135
 VJA  H34  H  HCH2  0   0.263  -18.8925   8.5225   0.9645
 VJA  H35  H  HCH2  0   0.252  -19.2489   7.1232  -0.0438
 VJA  H36  H  HNH1  0   0.403  -15.1593   6.5971   1.1902
 VJA  H37  H  HNH1  0   0.407  -15.4188   2.8065  -1.1141
 VJA  H38  H  HNH1  0   0.401  -14.8805   0.3816   2.6312
 VJA  H39  H  HNR5  0   0.392  -10.5379   3.6522   5.1772
 VJA  H40  H  HOH1  0   0.453  -12.7209  -3.0873   0.8413
 VJA  O11  O  OH1   0  -0.659  -12.6932  -2.1376   0.9872

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
 VJA  C2   C1   aromatic  1.388  0.020  1.388
 VJA  C2   C3   aromatic  1.389  0.020  1.389
 VJA  C1   C6   aromatic  1.390  0.020  1.390
 VJA  C3   C4   aromatic  1.390  0.020  1.390
 VJA  C37  C35  single    1.526  0.020  1.526
 VJA  O29  C9   double    1.212  0.020  1.212
 VJA  C6   C5   aromatic  1.387  0.020  1.387
 VJA  C31  C30  single    1.525  0.020  1.525
 VJA  C4   C5   aromatic  1.394  0.020  1.394
 VJA  C4   C7   single    1.504  0.020  1.504
 VJA  C32  C30  single    1.525  0.020  1.525
 VJA  C35  C34  single    1.531  0.020  1.531
 VJA  C35  C36  single    1.525  0.020  1.525
 VJA  C34  C14  single    1.527  0.020  1.527
 VJA  C11  C30  single    1.536  0.020  1.536
 VJA  C11  N10  single    1.443  0.020  1.443
 VJA  C11  C12  single    1.528  0.020  1.528
 VJA  N13  C14  single    1.444  0.020  1.444
 VJA  N13  C12  single    1.340  0.020  1.340
 VJA  O38  C15  double    1.221  0.020  1.221
 VJA  C9   N10  single    1.346  0.020  1.346
 VJA  C9   O8   single    1.341  0.020  1.341
 VJA  C7   O8   single    1.426  0.020  1.426
 VJA  C14  C15  single    1.535  0.020  1.535
 VJA  C12  O33  double    1.223  0.020  1.223
 VJA  C15  N16  single    1.340  0.020  1.340
 VJA  O11  C10  single    1.405  0.020  1.405
 VJA  N16  C17  single    1.458  0.020  1.458
 VJA  C21  C22  single    1.527  0.020  1.527
 VJA  C21  C20  single    1.529  0.020  1.529
 VJA  C10  C17  single    1.522  0.020  1.522
 VJA  C22  N23  single    1.448  0.020  1.448
 VJA  C17  C19  single    1.531  0.020  1.531
 VJA  C20  C19  single    1.523  0.020  1.523
 VJA  C20  C24  single    1.522  0.020  1.522
 VJA  N23  C24  single    1.345  0.020  1.345
 VJA  C24  O26  double    1.221  0.020  1.221
 VJA  C1   H1   single    0.930  0.020  1.080
 VJA  C10  H2   single    0.970  0.020  1.090
 VJA  C10  H3   single    0.970  0.020  1.090
 VJA  C11  H4   single    0.970  0.020  1.090
 VJA  C14  H5   single    0.970  0.020  1.090
 VJA  C17  H6   single    0.970  0.020  1.090
 VJA  C19  H7   single    0.970  0.020  1.090
 VJA  C19  H8   single    0.970  0.020  1.090
 VJA  C2   H9   single    0.930  0.020  1.080
 VJA  C20  H10  single    0.970  0.020  1.090
 VJA  C21  H11  single    0.970  0.020  1.090
 VJA  C21  H12  single    0.970  0.020  1.090
 VJA  C22  H13  single    0.970  0.020  1.090
 VJA  C22  H14  single    0.970  0.020  1.090
 VJA  C3   H15  single    0.930  0.020  1.080
 VJA  C30  H16  single    0.970  0.020  1.090
 VJA  C31  H17  single    0.970  0.020  1.090
 VJA  C31  H18  single    0.970  0.020  1.090
 VJA  C31  H19  single    0.970  0.020  1.090
 VJA  C32  H20  single    0.970  0.020  1.090
 VJA  C32  H21  single    0.970  0.020  1.090
 VJA  C32  H22  single    0.970  0.020  1.090
 VJA  C34  H23  single    0.970  0.020  1.090
 VJA  C34  H24  single    0.970  0.020  1.090
 VJA  C35  H25  single    0.970  0.020  1.090
 VJA  C36  H26  single    0.970  0.020  1.090
 VJA  C36  H27  single    0.970  0.020  1.090
 VJA  C36  H28  single    0.970  0.020  1.090
 VJA  C37  H29  single    0.970  0.020  1.090
 VJA  C37  H30  single    0.970  0.020  1.090
 VJA  C37  H31  single    0.970  0.020  1.090
 VJA  C5   H32  single    0.930  0.020  1.080
 VJA  C6   H33  single    0.930  0.020  1.080
 VJA  C7   H34  single    0.970  0.020  1.090
 VJA  C7   H35  single    0.970  0.020  1.090
 VJA  N10  H36  single    0.860  0.020  1.020
 VJA  N13  H37  single    0.860  0.020  1.020
 VJA  N16  H38  single    0.860  0.020  1.020
 VJA  N23  H39  single    0.860  0.020  1.020
 VJA  O11  H40  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
 VJA  H1   C1   C6   120.14  3.000
 VJA  H1   C1   C2   120.21  3.000
 VJA  C6   C1   C2   119.65  3.000
 VJA  H3   C10  H2   106.76  3.000
 VJA  H3   C10  O11  111.83  3.000
 VJA  H2   C10  O11  111.48  3.000
 VJA  H3   C10  C17  107.47  3.000
 VJA  H2   C10  C17  108.17  3.000
 VJA  O11  C10  C17  110.91  3.000
 VJA  H4   C11  N10  107.85  3.000
 VJA  H4   C11  C30  108.01  3.000
 VJA  N10  C11  C30  110.86  3.000
 VJA  H4   C11  C12  110.30  3.000
 VJA  N10  C11  C12  109.13  3.000
 VJA  C30  C11  C12  110.65  3.000
 VJA  O33  C12  N13  123.02  3.000
 VJA  O33  C12  C11  120.99  3.000
 VJA  N13  C12  C11  115.99  3.000
 VJA  H5   C14  N13  108.41  3.000
 VJA  H5   C14  C34  109.32  3.000
 VJA  N13  C14  C34  110.37  3.000
 VJA  H5   C14  C15  109.88  3.000
 VJA  N13  C14  C15  109.65  3.000
 VJA  C34  C14  C15  109.20  3.000
 VJA  O38  C15  N16  125.68  3.000
 VJA  N16  C15  C14  114.39  3.000
 VJA  O38  C15  C14  119.92  3.000
 VJA  H6   C17  N16  104.45  3.000
 VJA  H6   C17  C19  107.05  3.000
 VJA  N16  C17  C19  114.39  3.000
 VJA  H6   C17  C10  104.91  3.000
 VJA  C19  C17  C10  112.94  3.000
 VJA  N16  C17  C10  112.11  3.000
 VJA  H8   C19  H7   106.11  3.000
 VJA  H8   C19  C20  108.30  3.000
 VJA  H7   C19  C20  109.15  3.000
 VJA  H8   C19  C17  110.46  3.000
 VJA  H7   C19  C17  107.03  3.000
 VJA  C20  C19  C17  115.38  3.000
 VJA  H9   C2   C3   119.81  3.000
 VJA  H9   C2   C1   120.15  3.000
 VJA  C3   C2   C1   120.04  3.000
 VJA  H10  C20  C24  105.61  3.000
 VJA  H10  C20  C21  108.33  3.000
 VJA  C24  C20  C21  102.66  3.000
 VJA  H10  C20  C19  110.05  3.000
 VJA  C24  C20  C19  115.46  3.000
 VJA  C21  C20  C19  114.07  3.000
 VJA  H12  C21  H11  107.92  3.000
 VJA  H12  C21  C22  109.80  3.000
 VJA  H11  C21  C22  112.67  3.000
 VJA  H12  C21  C20  109.85  3.000
 VJA  H11  C21  C20  113.02  3.000
 VJA  C22  C21  C20  103.54  3.000
 VJA  H14  C22  H13  107.95  3.000
 VJA  H14  C22  N23  111.32  3.000
 VJA  H13  C22  N23  111.20  3.000
 VJA  H14  C22  C21  111.58  3.000
 VJA  H13  C22  C21  112.96  3.000
 VJA  N23  C22  C21  101.81  3.000
 VJA  O26  C24  N23  125.68  3.000
 VJA  O26  C24  C20  127.07  3.000
 VJA  N23  C24  C20  107.25  3.000
 VJA  H15  C3   C4   119.64  3.000
 VJA  H15  C3   C2   119.71  3.000
 VJA  C4   C3   C2   120.64  3.000
 VJA  H16  C30  C32  108.36  3.000
 VJA  H16  C30  C31  108.84  3.000
 VJA  C32  C30  C31  110.12  3.000
 VJA  H16  C30  C11  107.98  3.000
 VJA  C32  C30  C11  110.68  3.000
 VJA  C31  C30  C11  110.78  3.000
 VJA  H19  C31  H18  107.63  3.000
 VJA  H19  C31  H17  107.94  3.000
 VJA  H18  C31  H17  107.53  3.000
 VJA  H19  C31  C30  110.76  3.000
 VJA  H18  C31  C30  110.22  3.000
 VJA  H17  C31  C30  112.57  3.000
 VJA  H22  C32  H21  107.63  3.000
 VJA  H22  C32  H20  107.27  3.000
 VJA  H21  C32  H20  107.80  3.000
 VJA  H22  C32  C30  110.07  3.000
 VJA  H21  C32  C30  110.80  3.000
 VJA  H20  C32  C30  113.06  3.000
 VJA  H24  C34  H23  106.44  3.000
 VJA  H24  C34  C35  109.37  3.000
 VJA  H23  C34  C35  108.83  3.000
 VJA  H24  C34  C14  108.63  3.000
 VJA  H23  C34  C14  107.92  3.000
 VJA  C35  C34  C14  115.29  3.000
 VJA  H25  C35  C37  107.70  3.000
 VJA  H25  C35  C36  108.10  3.000
 VJA  C37  C35  C36  110.57  3.000
 VJA  H25  C35  C34  108.81  3.000
 VJA  C36  C35  C34  112.31  3.000
 VJA  C37  C35  C34  109.22  3.000
 VJA  H28  C36  H27  107.67  3.000
 VJA  H28  C36  H26  107.78  3.000
 VJA  H27  C36  H26  107.19  3.000
 VJA  H28  C36  C35  110.87  3.000
 VJA  H27  C36  C35  110.69  3.000
 VJA  H26  C36  C35  112.44  3.000
 VJA  H31  C37  H30  107.70  3.000
 VJA  H31  C37  H29  107.66  3.000
 VJA  H30  C37  H29  107.79  3.000
 VJA  H31  C37  C35  110.93  3.000
 VJA  H30  C37  C35  111.47  3.000
 VJA  H29  C37  C35  111.12  3.000
 VJA  C7   C4   C5   120.26  3.000
 VJA  C7   C4   C3   120.73  3.000
 VJA  C5   C4   C3   119.01  3.000
 VJA  H32  C5   C6   119.45  3.000
 VJA  H32  C5   C4   120.09  3.000
 VJA  C6   C5   C4   120.46  3.000
 VJA  H33  C6   C5   119.76  3.000
 VJA  H33  C6   C1   120.05  3.000
 VJA  C5   C6   C1   120.19  3.000
 VJA  H35  C7   H34  107.64  3.000
 VJA  H35  C7   O8   111.21  3.000
 VJA  H34  C7   O8   104.34  3.000
 VJA  H35  C7   C4   110.92  3.000
 VJA  H34  C7   C4   110.61  3.000
 VJA  O8   C7   C4   111.86  3.000
 VJA  O8   C9   O29  124.07  3.000
 VJA  O8   C9   N10  110.62  3.000
 VJA  O29  C9   N10  125.31  3.000
 VJA  H36  N10  C9   118.90  3.000
 VJA  H36  N10  C11  118.42  3.000
 VJA  C9   N10  C11  122.47  3.000
 VJA  H37  N13  C14  118.41  3.000
 VJA  H37  N13  C12  118.89  3.000
 VJA  C14  N13  C12  122.14  3.000
 VJA  H38  N16  C17  115.01  3.000
 VJA  H38  N16  C15  116.54  3.000
 VJA  C17  N16  C15  128.44  3.000
 VJA  H39  N23  C24  122.02  3.000
 VJA  H39  N23  C22  122.80  3.000
 VJA  C24  N23  C22  114.49  3.000
 VJA  C9   O8   C7   116.81  3.000
 VJA  H40  O11  C10  108.07  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
 VJA  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 VJA  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 VJA  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 VJA  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 VJA  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 VJA  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 VJA  CONST_07  C22  N23  C24  C20     0.00   0.0  0
 VJA  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 VJA  CONST_09  C7   C4   C5   C6    180.00   0.0  0
 VJA  CONST_10  O26  C24  N23  C22   180.00   0.0  0
 VJA  CONST_11  H15  C3   C2   C1    180.00   0.0  0
 VJA  CONST_12  H32  C5   C6   C1    180.00   0.0  0
 VJA  CONST_13  H33  C6   C1   C2    180.00   0.0  0
 VJA  CONST_14  H1   C1   C2   C3    180.00   0.0  0
 VJA  CONST_15  H32  C5   C4   C3    180.00   0.0  0
 VJA  CONST_16  H9   C2   C3   C4    180.00   0.0  0
 VJA  CONST_17  H33  C6   C5   C4    180.00   0.0  0
 VJA  CONST_18  H1   C1   C6   C5    180.00   0.0  0
 VJA  CONST_19  H15  C3   C4   C5    180.00   0.0  0
 VJA  CONST_20  H9   C2   C1   C6    180.00   0.0  0
 VJA  CONST_21  H39  N23  C24  C20   180.00   0.0  0
 VJA  CONST_22  H39  N23  C24  O26     0.00   0.0  0
 VJA  CONST_23  C14  N13  C12  C11   180.00   0.0  0
 VJA  CONST_24  O33  C12  N13  C14     0.00   0.0  0
 VJA  CONST_25  C17  N16  C15  C14   180.00   0.0  0
 VJA  CONST_26  O38  C15  N16  C17     0.00   0.0  0
 VJA  CONST_27  H37  N13  C12  C11     0.00   0.0  0
 VJA  CONST_28  H38  N16  C15  C14     0.00   0.0  0
 VJA  CONST_29  H37  N13  C12  O33   180.00   0.0  0
 VJA  CONST_30  H38  N16  C15  O38   180.00   0.0  0
 VJA  Var_01    N23  C22  C21  C20    30.31  30.0  1
 VJA  Var_02    C24  N23  C22  C21   -20.25  30.0  1
 VJA  Var_03    H13  C22  C21  C20   149.64  30.0  1
 VJA  Var_04    H14  C22  C21  C20   -88.52  30.0  1
 VJA  Var_05    H39  N23  C22  C21   169.08  30.0  1
 VJA  Var_06    H13  C22  N23  C24  -140.82  30.0  1
 VJA  Var_07    H14  C22  N23  C24    98.76  30.0  1
 VJA  Var_08    H11  C21  C22  N23   152.75  30.0  1
 VJA  Var_09    H12  C21  C22  N23   -86.94  30.0  1
 VJA  Var_10    O8   C7   C4   C3    129.89  30.0  2
 VJA  Var_11    O8   C7   C4   C5    -50.77  30.0  2
 VJA  Var_12    H34  C7   C4   C3   -114.28  30.0  2
 VJA  Var_13    H35  C7   C4   C3      5.09  30.0  2
 VJA  Var_14    H34  C7   C4   C5     65.07  30.0  2
 VJA  Var_15    H35  C7   C4   C5   -175.56  30.0  2
 VJA  Var_16    C9   O8   C7   C4    -72.26  30.0  3
 VJA  Var_17    O29  C9   N10  C11    -1.89  30.0  1
 VJA  Var_18    O8   C9   N10  C11   178.27  30.0  1
 VJA  Var_19    C37  C35  C34  C14   175.96  30.0  1
 VJA  Var_20    C36  C35  C34  C14   -60.99  30.0  1
 VJA  Var_21    O29  C9   O8   C7     -9.23  30.0  1
 VJA  Var_22    N10  C9   O8   C7    170.61  30.0  1
 VJA  Var_23    H17  C31  C30  C11    60.11  30.0  3
 VJA  Var_24    H18  C31  C30  C11  -179.83  30.0  3
 VJA  Var_25    H19  C31  C30  C11   -60.83  30.0  3
 VJA  Var_26    H20  C32  C30  C11   -60.52  30.0  3
 VJA  Var_27    H21  C32  C30  C11    60.62  30.0  3
 VJA  Var_28    H22  C32  C30  C11   179.55  30.0  3
 VJA  Var_29    H25  C35  C34  C14    58.65  30.0  1
 VJA  Var_30    H20  C32  C30  C31   176.65  30.0  3
 VJA  Var_31    H21  C32  C30  C31   -62.21  30.0  3
 VJA  Var_32    H22  C32  C30  C31    56.73  30.0  3
 VJA  Var_33    H17  C31  C30  C32  -177.11  30.0  3
 VJA  Var_34    H18  C31  C30  C32   -57.06  30.0  3
 VJA  Var_35    H19  C31  C30  C32    61.94  30.0  3
 VJA  Var_36    H29  C37  C35  C34  -177.61  30.0  3
 VJA  Var_37    H30  C37  C35  C34   -57.36  30.0  3
 VJA  Var_38    H31  C37  C35  C34    62.65  30.0  3
 VJA  Var_39    H26  C36  C35  C34    63.04  30.0  3
 VJA  Var_40    H27  C36  C35  C34  -177.10  30.0  3
 VJA  Var_41    H28  C36  C35  C34   -57.69  30.0  3
 VJA  Var_42    H29  C37  C35  C36    58.31  30.0  3
 VJA  Var_43    H30  C37  C35  C36   178.57  30.0  3
 VJA  Var_44    H31  C37  C35  C36   -61.42  30.0  3
 VJA  Var_45    H23  C34  C35  C36    60.38  30.0  3
 VJA  Var_46    H24  C34  C35  C36   176.29  30.0  3
 VJA  Var_47    H23  C34  C35  C37   -62.67  30.0  3
 VJA  Var_48    H24  C34  C35  C37    53.24  30.0  3
 VJA  Var_49    H26  C36  C35  C37  -174.67  30.0  3
 VJA  Var_50    H27  C36  C35  C37   -54.82  30.0  3
 VJA  Var_51    H28  C36  C35  C37    64.60  30.0  3
 VJA  Var_52    H34  C7   O8   C9    168.14  30.0  1
 VJA  Var_53    H35  C7   O8   C9     52.38  30.0  1
 VJA  Var_54    H36  N10  C9   O29  -176.52  30.0  2
 VJA  Var_55    H36  N10  C9   O8      3.63  30.0  2

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
 VJA  chir_01  C11  C30  N10  C12  positiv
 VJA  chir_02  C14  N13  C15  C34  positiv
 VJA  chir_03  C17  N16  C10  C19  negativ
 VJA  chir_04  C20  C24  C19  C21  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
 VJA  plan-1  C1   0.020
 VJA  plan-1  C2   0.020
 VJA  plan-1  C3   0.020
 VJA  plan-1  C4   0.020
 VJA  plan-1  C5   0.020
 VJA  plan-1  C6   0.020
 VJA  plan-1  C7   0.020
 VJA  plan-1  H1   0.020
 VJA  plan-1  H9   0.020
 VJA  plan-1  H15  0.020
 VJA  plan-1  H32  0.020
 VJA  plan-1  H33  0.020
 VJA  plan-2  C14  0.020
 VJA  plan-2  C15  0.020
 VJA  plan-2  C17  0.020
 VJA  plan-2  N16  0.020
 VJA  plan-2  O38  0.020
 VJA  plan-2  H38  0.020
 VJA  plan-3  C11  0.020
 VJA  plan-3  C12  0.020
 VJA  plan-3  C14  0.020
 VJA  plan-3  N13  0.020
 VJA  plan-3  O33  0.020
 VJA  plan-3  H37  0.020
 VJA  plan-4  C20  0.020
 VJA  plan-4  C22  0.020
 VJA  plan-4  C24  0.020
 VJA  plan-4  N23  0.020
 VJA  plan-4  O26  0.020
 VJA  plan-4  H39  0.020
 VJA  plan-5  C9   0.020
 VJA  plan-5  N10  0.020
 VJA  plan-5  O29  0.020
 VJA  plan-5  O8   0.020

