# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:10:07 2022
#   Inital geometry file: a 197 line input string
#   Ligand name: (1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}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: CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)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
 B6Y  B6Y  '(1R,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  ligand  86  41  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B6Y
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
 B6Y  C02  C  C      0   0.780  -0.5336  -1.7391   0.7294
 B6Y  C04  C  CH1    0  -0.266   1.6626  -2.4378  -0.1343
 B6Y  C05  C  CH2    0  -0.401   2.1190  -3.8338  -0.5441
 B6Y  C06  C  CH1    0  -0.235   1.4731  -4.9665   0.2541
 B6Y  C07  C  CH3    0  -0.651   1.9774  -6.3090  -0.2662
 B6Y  C08  C  CH3    0  -0.666   1.7278  -4.8427   1.7536
 B6Y  C09  C  C      0   0.619   2.3172  -1.3584  -1.0077
 B6Y  C11  C  CH1    0  -0.095   3.0207   1.0189  -1.0220
 B6Y  C12  C  CH2    0  -0.432   4.4720   0.8403  -1.4815
 B6Y  C13  C  CH1    0  -0.413   5.3718   0.3116  -0.3776
 B6Y  C14  C  C      0   0.568   6.8156   0.1465  -0.8265
 B6Y  C16  C  CH2    0  -0.259   6.8913   0.9036   1.3957
 B6Y  C17  C  CH2    0  -0.468   5.4903   1.2032   0.8589
 B6Y  C19  C  CH1    0  -0.151   2.1385   1.5436  -2.1554
 B6Y  C23  C  CT     0   0.208  -2.9159  -1.4127   1.1878
 B6Y  N03  N  NH1    0  -0.632   0.2277  -2.3188  -0.2221
 B6Y  N10  N  NH1    0  -0.654   2.4818  -0.1745  -0.3983
 B6Y  N15  N  NH1    0  -0.630   7.6031   0.5195   0.1951
 B6Y  O01  O  O      0  -0.522  -0.1206  -1.3676   1.8112
 B6Y  O18  O  O      0  -0.498   7.1926  -0.2643  -1.9129
 B6Y  O21  O  O      0  -0.489   2.6537  -1.5795  -2.1606
 B6Y  O22  O  O2     0  -0.511  -1.7963  -1.6781   0.3160
 B6Y  S1   S  S      0   1.415   0.3793   1.6946  -1.6484
 B6Y  H1   H  HCH1   0   0.279   1.9429  -2.2624   0.9050
 B6Y  H2   H  HCH2   0   0.232   1.9152  -3.9819  -1.6081
 B6Y  H3   H  HCH2   0   0.228   3.2071  -3.8887  -0.4293
 B6Y  H4   H  HCH1   0   0.223   0.3910  -4.9258   0.0885
 B6Y  H5   H  HCH3   0   0.213   3.0535  -6.4118  -0.1056
 B6Y  H6   H  HCH3   0   0.226   1.4865  -7.1400   0.2429
 B6Y  H7   H  HCH3   0   0.224   1.7918  -6.4172  -1.3364
 B6Y  H8   H  HCH3   0   0.229   1.2751  -3.9452   2.1779
 B6Y  H9   H  HCH3   0   0.228   1.3131  -5.6985   2.2893
 B6Y  H10  H  HCH3   0   0.214   2.7999  -4.8095   1.9655
 B6Y  H11  H  HCH1   0   0.271   3.0014   1.7801  -0.2383
 B6Y  H12  H  HCH2   0   0.246   4.5136   0.1753  -2.3443
 B6Y  H13  H  HCH2   0   0.248   4.8457   1.8138  -1.8070
 B6Y  H14  H  HCH1   0   0.280   5.0337  -0.6871  -0.0725
 B6Y  H15  H  HCH2   0   0.250   7.3554   1.7687   1.8680
 B6Y  H16  H  HCH2   0   0.235   6.8770   0.0884   2.1245
 B6Y  H17  H  HCH2   0   0.245   5.4242   2.2541   0.5645
 B6Y  H18  H  HCH2   0   0.255   4.7182   1.0168   1.6037
 B6Y  H19  H  HCH1   0   0.240   2.1415   0.8484  -3.0043
 B6Y  H23  H  HNH1   0   0.393  -0.1967  -2.4879  -1.1209
 B6Y  H24  H  HNH1   0   0.398   2.0801  -0.0578   0.5180
 B6Y  H25  H  HNH1   0   0.395   8.6032   0.3938   0.1729
 B6Y  O1   O  OS     0  -0.751   0.3885   2.2257  -0.2713
 B6Y  O2   O  OS     0  -0.771  -0.1609   2.6615  -2.6338
 B6Y  O3   O  OS    -1  -0.724  -0.2133   0.3529  -1.7792
 B6Y  C1   C  CH2    0  -0.443  -2.8528  -0.0140   1.8085
 B6Y  C2   C  CH2    0  -0.343  -2.8775   1.0973   0.7683
 B6Y  N1   N  NT     0  -0.477  -4.0369   0.9595  -0.0966
 B6Y  C4   C  CH2    0  -0.319  -4.0749  -0.3197  -0.7847
 B6Y  C5   C  CH2    0  -0.443  -4.1047  -1.4650   0.2229
 B6Y  C3   C  C      0   0.762  -5.0949   1.7914   0.0419
 B6Y  O4   O  O      0  -0.532  -5.0913   2.7822   0.7503
 B6Y  O5   O  O2     0  -0.501  -6.1253   1.4038  -0.7083
 B6Y  C10  C  CH2    0  -0.447  -3.0234  -2.4833   2.2765
 B6Y  H22  H  HCH2   0   0.234  -3.7255   0.0895   2.4610
 B6Y  H27  H  HCH2   0   0.256  -1.9732   0.0882   2.4421
 B6Y  H28  H  HCH2   0   0.254  -2.8964   2.0675   1.2574
 B6Y  H29  H  HCH2   0   0.275  -1.9773   1.0646   0.1537
 B6Y  H30  H  HCH2   0   0.269  -4.9337  -0.3769  -1.4456
 B6Y  H31  H  HCH2   0   0.250  -3.1813  -0.3886  -1.4099
 B6Y  H32  H  HCH2   0   0.249  -4.1214  -2.4176  -0.3117
 B6Y  H33  H  HCH2   0   0.235  -5.0286  -1.4116   0.8059
 B6Y  C6   C  CT     0   0.198  -7.3399   2.1828  -0.8475
 B6Y  C7   C  CH3    0  -0.674  -7.0471   3.5590  -1.4340
 B6Y  C8   C  CH3    0  -0.658  -8.1563   1.3633  -1.8401
 B6Y  C9   C  CH3    0  -0.669  -8.0871   2.2790   0.4773
 B6Y  H34  H  HCH3   0   0.234  -6.4459   3.4766  -2.3413
 B6Y  H35  H  HCH3   0   0.233  -7.9879   4.0382  -1.7078
 B6Y  H36  H  HCH3   0   0.245  -6.5324   4.2103  -0.7315
 B6Y  H37  H  HCH3   0   0.236  -8.3811   0.3715  -1.4450
 B6Y  H38  H  HCH3   0   0.229  -9.1020   1.8641  -2.0462
 B6Y  H39  H  HCH3   0   0.236  -7.6267   1.2454  -2.7867
 B6Y  H40  H  HCH3   0   0.246  -7.5547   2.8791   1.2113
 B6Y  H41  H  HCH3   0   0.231  -9.0605   2.7419   0.3074
 B6Y  H42  H  HCH3   0   0.232  -8.2652   1.2875   0.8977
 B6Y  C15  C  CH3    0  -0.677  -2.9229  -3.9238   1.7905
 B6Y  H20  H  HCH2   0   0.240  -2.2632  -2.3016   3.0385
 B6Y  H43  H  HCH2   0   0.234  -3.9871  -2.3364   2.7711
 B6Y  H44  H  HCH3   0   0.236  -3.0931  -4.6077   2.6221
 B6Y  H45  H  HCH3   0   0.226  -3.6643  -4.1552   1.0249
 B6Y  H46  H  HCH3   0   0.226  -1.9393  -4.1576   1.3806
 B6Y  O20  O  OH1    0  -0.658   2.6218   2.8063  -2.5028
 B6Y  H26  H  HOH1   0   0.454   2.0324   3.1792  -3.1689

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
 B6Y  C08  C06  single  1.526  0.020  1.526
 B6Y  C07  C06  single  1.526  0.020  1.526
 B6Y  C06  C05  single  1.529  0.020  1.529
 B6Y  C05  C04  single  1.525  0.020  1.525
 B6Y  N03  C04  single  1.443  0.020  1.443
 B6Y  N03  C02  single  1.349  0.020  1.349
 B6Y  O22  C02  single  1.330  0.020  1.330
 B6Y  O22  C23  single  1.444  0.020  1.444
 B6Y  C04  C09  single  1.535  0.020  1.535
 B6Y  C02  O01  double  1.216  0.020  1.216
 B6Y  C09  O21  double  1.221  0.020  1.221
 B6Y  C09  N10  single  1.342  0.020  1.342
 B6Y  N10  C11  single  1.450  0.020  1.450
 B6Y  O20  C19  single  1.396  0.020  1.396
 B6Y  C19  C11  single  1.529  0.020  1.529
 B6Y  C11  C12  single  1.533  0.020  1.533
 B6Y  C12  C13  single  1.519  0.020  1.519
 B6Y  C13  C17  single  1.529  0.020  1.529
 B6Y  C13  C14  single  1.521  0.020  1.521
 B6Y  C17  C16  single  1.530  0.020  1.530
 B6Y  C16  N15  single  1.448  0.020  1.448
 B6Y  C14  O18  double  1.221  0.020  1.221
 B6Y  C14  N15  single  1.343  0.020  1.343
 B6Y  C19  S1   single  1.837  0.020  1.837
 B6Y  C04  H1   single  0.970  0.020  1.090
 B6Y  C05  H2   single  0.970  0.020  1.090
 B6Y  C05  H3   single  0.970  0.020  1.090
 B6Y  C06  H4   single  0.970  0.020  1.090
 B6Y  C07  H5   single  0.970  0.020  1.090
 B6Y  C07  H6   single  0.970  0.020  1.090
 B6Y  C07  H7   single  0.970  0.020  1.090
 B6Y  C08  H8   single  0.970  0.020  1.090
 B6Y  C08  H9   single  0.970  0.020  1.090
 B6Y  C08  H10  single  0.970  0.020  1.090
 B6Y  C11  H11  single  0.970  0.020  1.090
 B6Y  C12  H12  single  0.970  0.020  1.090
 B6Y  C12  H13  single  0.970  0.020  1.090
 B6Y  C13  H14  single  0.970  0.020  1.090
 B6Y  C16  H15  single  0.970  0.020  1.090
 B6Y  C16  H16  single  0.970  0.020  1.090
 B6Y  C17  H17  single  0.970  0.020  1.090
 B6Y  C17  H18  single  0.970  0.020  1.090
 B6Y  C19  H19  single  0.970  0.020  1.090
 B6Y  N03  H23  single  0.860  0.020  1.020
 B6Y  N10  H24  single  0.860  0.020  1.020
 B6Y  N15  H25  single  0.860  0.020  1.020
 B6Y  O20  H26  single  0.850  0.020  0.980
 B6Y  S1   O1   deloc   1.476  0.020  1.476
 B6Y  S1   O2   deloc   1.483  0.020  1.483
 B6Y  S1   O3   deloc   1.473  0.020  1.473
 B6Y  C23  C1   single  1.532  0.020  1.532
 B6Y  C1   C2   single  1.522  0.020  1.522
 B6Y  C2   N1   single  1.453  0.020  1.453
 B6Y  N1   C4   single  1.453  0.020  1.453
 B6Y  C4   C5   single  1.526  0.020  1.526
 B6Y  C5   C23  single  1.532  0.020  1.532
 B6Y  N1   C3   single  1.353  0.020  1.353
 B6Y  C3   O4   double  1.218  0.020  1.218
 B6Y  C3   O5   single  1.332  0.020  1.332
 B6Y  C23  C10  single  1.531  0.020  1.531
 B6Y  C1   H22  single  0.970  0.020  1.090
 B6Y  C1   H27  single  0.970  0.020  1.090
 B6Y  C2   H28  single  0.970  0.020  1.090
 B6Y  C2   H29  single  0.970  0.020  1.090
 B6Y  C4   H30  single  0.970  0.020  1.090
 B6Y  C4   H31  single  0.970  0.020  1.090
 B6Y  C5   H32  single  0.970  0.020  1.090
 B6Y  C5   H33  single  0.970  0.020  1.090
 B6Y  O5   C6   single  1.450  0.020  1.450
 B6Y  C6   C7   single  1.524  0.020  1.524
 B6Y  C6   C8   single  1.524  0.020  1.524
 B6Y  C6   C9   single  1.524  0.020  1.524
 B6Y  C7   H34  single  0.970  0.020  1.090
 B6Y  C7   H35  single  0.970  0.020  1.090
 B6Y  C7   H36  single  0.970  0.020  1.090
 B6Y  C8   H37  single  0.970  0.020  1.090
 B6Y  C8   H38  single  0.970  0.020  1.090
 B6Y  C8   H39  single  0.970  0.020  1.090
 B6Y  C9   H40  single  0.970  0.020  1.090
 B6Y  C9   H41  single  0.970  0.020  1.090
 B6Y  C9   H42  single  0.970  0.020  1.090
 B6Y  C10  C15  single  1.524  0.020  1.524
 B6Y  C10  H20  single  0.970  0.020  1.090
 B6Y  C10  H43  single  0.970  0.020  1.090
 B6Y  C15  H44  single  0.970  0.020  1.090
 B6Y  C15  H45  single  0.970  0.020  1.090
 B6Y  C15  H46  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
 B6Y  O22  C02  O01  125.79  3.000
 B6Y  O01  C02  N03  124.53  3.000
 B6Y  O22  C02  N03  109.65  3.000
 B6Y  H1   C04  N03  107.48  3.000
 B6Y  H1   C04  C09  108.63  3.000
 B6Y  N03  C04  C09  109.36  3.000
 B6Y  H1   C04  C05  109.05  3.000
 B6Y  C09  C04  C05  111.30  3.000
 B6Y  N03  C04  C05  110.91  3.000
 B6Y  H3   C05  H2   106.28  3.000
 B6Y  H3   C05  C06  109.14  3.000
 B6Y  H2   C05  C06  109.20  3.000
 B6Y  H3   C05  C04  108.36  3.000
 B6Y  H2   C05  C04  109.25  3.000
 B6Y  C06  C05  C04  114.30  3.000
 B6Y  H4   C06  C08  108.08  3.000
 B6Y  H4   C06  C07  107.92  3.000
 B6Y  C08  C06  C07  110.57  3.000
 B6Y  H4   C06  C05  108.11  3.000
 B6Y  C07  C06  C05  109.53  3.000
 B6Y  C08  C06  C05  112.48  3.000
 B6Y  H7   C07  H6   107.79  3.000
 B6Y  H7   C07  H5   107.59  3.000
 B6Y  H6   C07  H5   107.62  3.000
 B6Y  H7   C07  C06  111.43  3.000
 B6Y  H6   C07  C06  111.24  3.000
 B6Y  H5   C07  C06  110.98  3.000
 B6Y  H10  C08  H9   107.53  3.000
 B6Y  H10  C08  H8   107.85  3.000
 B6Y  H9   C08  H8   107.24  3.000
 B6Y  H10  C08  C06  110.89  3.000
 B6Y  H9   C08  C06  110.81  3.000
 B6Y  H8   C08  C06  112.31  3.000
 B6Y  O21  C09  N10  123.69  3.000
 B6Y  N10  C09  C04  114.48  3.000
 B6Y  O21  C09  C04  121.83  3.000
 B6Y  H11  C11  N10  104.97  3.000
 B6Y  H11  C11  C19  106.40  3.000
 B6Y  N10  C11  C19  112.75  3.000
 B6Y  H11  C11  C12  108.23  3.000
 B6Y  C19  C11  C12  111.35  3.000
 B6Y  N10  C11  C12  112.64  3.000
 B6Y  H13  C12  H12  107.14  3.000
 B6Y  H13  C12  C13  108.91  3.000
 B6Y  H12  C12  C13  109.89  3.000
 B6Y  H13  C12  C11  108.03  3.000
 B6Y  H12  C12  C11  110.15  3.000
 B6Y  C13  C12  C11  112.55  3.000
 B6Y  H14  C13  C17  109.25  3.000
 B6Y  H14  C13  C14  106.00  3.000
 B6Y  C17  C13  C14  103.20  3.000
 B6Y  H14  C13  C12  109.65  3.000
 B6Y  C14  C13  C12  112.68  3.000
 B6Y  C17  C13  C12  115.50  3.000
 B6Y  O18  C14  N15  126.11  3.000
 B6Y  N15  C14  C13  107.58  3.000
 B6Y  O18  C14  C13  126.31  3.000
 B6Y  H16  C16  H15  107.97  3.000
 B6Y  H16  C16  N15  111.19  3.000
 B6Y  H15  C16  N15  111.15  3.000
 B6Y  H16  C16  C17  111.59  3.000
 B6Y  H15  C16  C17  112.75  3.000
 B6Y  N15  C16  C17  102.19  3.000
 B6Y  H18  C17  H17  107.81  3.000
 B6Y  H18  C17  C16  112.07  3.000
 B6Y  H17  C17  C16  109.77  3.000
 B6Y  H18  C17  C13  113.47  3.000
 B6Y  H17  C17  C13  109.76  3.000
 B6Y  C16  C17  C13  103.92  3.000
 B6Y  H19  C19  S1   105.56  3.000
 B6Y  H19  C19  O20  112.32  3.000
 B6Y  S1   C19  O20  109.02  3.000
 B6Y  H19  C19  C11  110.76  3.000
 B6Y  S1   C19  C11  112.09  3.000
 B6Y  O20  C19  C11  107.16  3.000
 B6Y  C10  C23  C5   111.69  3.000
 B6Y  C10  C23  C1   110.69  3.000
 B6Y  C5   C23  C1   108.57  3.000
 B6Y  C10  C23  O22  110.82  3.000
 B6Y  C5   C23  O22  102.43  3.000
 B6Y  C1   C23  O22  112.37  3.000
 B6Y  H23  N03  C04  117.33  3.000
 B6Y  H23  N03  C02  117.59  3.000
 B6Y  C04  N03  C02  123.62  3.000
 B6Y  H24  N10  C11  116.36  3.000
 B6Y  H24  N10  C09  117.81  3.000
 B6Y  C11  N10  C09  125.20  3.000
 B6Y  H25  N15  C16  122.62  3.000
 B6Y  H25  N15  C14  122.03  3.000
 B6Y  C16  N15  C14  114.60  3.000
 B6Y  C23  O22  C02  123.85  3.000
 B6Y  O3   S1   O2   112.86  3.000
 B6Y  O3   S1   O1   114.41  3.000
 B6Y  O2   S1   O1   112.81  3.000
 B6Y  O3   S1   C19  106.62  3.000
 B6Y  O2   S1   C19  102.66  3.000
 B6Y  O1   S1   C19  106.33  3.000
 B6Y  H27  C1   H22  106.76  3.000
 B6Y  H27  C1   C2   110.01  3.000
 B6Y  H22  C1   C2   108.99  3.000
 B6Y  H27  C1   C23  110.79  3.000
 B6Y  H22  C1   C23  107.16  3.000
 B6Y  C2   C1   C23  112.90  3.000
 B6Y  H29  C2   H28  107.15  3.000
 B6Y  H29  C2   N1   108.69  3.000
 B6Y  H28  C2   N1   109.80  3.000
 B6Y  H29  C2   C1   110.47  3.000
 B6Y  H28  C2   C1   110.15  3.000
 B6Y  N1   C2   C1   110.51  3.000
 B6Y  C3   N1   C4   124.70  3.000
 B6Y  C3   N1   C2   120.31  3.000
 B6Y  C4   N1   C2   112.72  3.000
 B6Y  H31  C4   H30  107.18  3.000
 B6Y  H31  C4   C5   110.27  3.000
 B6Y  H30  C4   C5   110.32  3.000
 B6Y  H31  C4   N1   107.76  3.000
 B6Y  H30  C4   N1   110.82  3.000
 B6Y  C5   C4   N1   110.41  3.000
 B6Y  H33  C5   H32  106.89  3.000
 B6Y  H33  C5   C4   109.38  3.000
 B6Y  H32  C5   C4   109.37  3.000
 B6Y  H33  C5   C23  108.55  3.000
 B6Y  H32  C5   C23  110.47  3.000
 B6Y  C4   C5   C23  112.03  3.000
 B6Y  O5   C3   O4   124.51  3.000
 B6Y  O5   C3   N1   111.61  3.000
 B6Y  O4   C3   N1   123.87  3.000
 B6Y  C6   O5   C3   123.08  3.000
 B6Y  H43  C10  H20  106.00  3.000
 B6Y  H43  C10  C15  109.24  3.000
 B6Y  H20  C10  C15  109.52  3.000
 B6Y  H43  C10  C23  106.84  3.000
 B6Y  H20  C10  C23  109.34  3.000
 B6Y  C15  C10  C23  115.46  3.000
 B6Y  C9   C6   C8   109.72  3.000
 B6Y  C9   C6   C7   111.81  3.000
 B6Y  C8   C6   C7   109.74  3.000
 B6Y  C9   C6   O5   111.17  3.000
 B6Y  C8   C6   O5   102.85  3.000
 B6Y  C7   C6   O5   111.18  3.000
 B6Y  H36  C7   H35  107.90  3.000
 B6Y  H36  C7   H34  108.75  3.000
 B6Y  H35  C7   H34  107.43  3.000
 B6Y  H36  C7   C6   112.52  3.000
 B6Y  H35  C7   C6   109.12  3.000
 B6Y  H34  C7   C6   110.94  3.000
 B6Y  H39  C8   H38  107.87  3.000
 B6Y  H39  C8   H37  108.42  3.000
 B6Y  H38  C8   H37  107.91  3.000
 B6Y  H39  C8   C6   111.28  3.000
 B6Y  H38  C8   C6   109.93  3.000
 B6Y  H37  C8   C6   111.30  3.000
 B6Y  H42  C9   H41  107.44  3.000
 B6Y  H42  C9   H40  108.74  3.000
 B6Y  H41  C9   H40  107.93  3.000
 B6Y  H42  C9   C6   110.94  3.000
 B6Y  H41  C9   C6   109.20  3.000
 B6Y  H40  C9   C6   112.43  3.000
 B6Y  H46  C15  H45  107.68  3.000
 B6Y  H46  C15  H44  107.04  3.000
 B6Y  H45  C15  H44  107.24  3.000
 B6Y  H46  C15  C10  112.45  3.000
 B6Y  H45  C15  C10  112.32  3.000
 B6Y  H44  C15  C10  109.85  3.000
 B6Y  H26  O20  C19  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
 B6Y  CONST_01  C16  N15  C14  C13     0.00   0.0  0
 B6Y  CONST_02  O18  C14  N15  C16   180.00   0.0  0
 B6Y  CONST_03  H25  N15  C14  C13   180.00   0.0  0
 B6Y  CONST_04  C11  N10  C09  C04   180.00   0.0  0
 B6Y  CONST_05  O21  C09  N10  C11     0.00   0.0  0
 B6Y  CONST_06  H24  N10  C09  C04     0.00   0.0  0
 B6Y  Var_01    N15  C16  C17  C13    27.95  30.0  1
 B6Y  Var_02    C17  C16  N15  C14   -19.54  30.0  1
 B6Y  Var_03    N1   C2   C1   C23    54.82  30.0  1
 B6Y  Var_04    N1   C4   C5   C23   -56.51  30.0  1
 B6Y  Var_05    C4   N1   C2   C1    -58.29  30.0  1
 B6Y  Var_06    C5   C4   N1   C2     59.33  30.0  1
 B6Y  Var_07    O4   C3   N1   C2      9.44  30.0  2
 B6Y  Var_08    N03  C02  O22  C23   164.88  30.0  3
 B6Y  Var_09    H44  C15  C10  C23  -175.31  30.0  3
 B6Y  Var_10    C08  C06  C05  C04   -58.04  30.0  2
 B6Y  Var_11    O22  C02  N03  C04   174.73  30.0  2
 B6Y  Var_12    C7   C6   O5   C3     59.91  30.0  3
 B6Y  Var_13    H8   C08  C06  C05    63.88  30.0  3
 B6Y  Var_14    H5   C07  C06  C05    63.74  30.0  3
 B6Y  Var_15    H34  C7   C6   O5     50.72  30.0  3
 B6Y  Var_16    H37  C8   C6   O5     61.64  30.0  3
 B6Y  Var_17    H40  C9   C6   O5     68.47  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
 B6Y  chir_01  C04  C05  N03  C09  positiv
 B6Y  chir_02  C11  N10  C19  C12  positiv
 B6Y  chir_03  C13  C12  C17  C14  positiv
 B6Y  chir_04  C19  S1   O20  C11  negativ
 B6Y  chir_05  C23  C1   C5   C10  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
 B6Y  plan-1  C04  0.020
 B6Y  plan-1  C09  0.020
 B6Y  plan-1  C11  0.020
 B6Y  plan-1  N10  0.020
 B6Y  plan-1  O21  0.020
 B6Y  plan-1  H24  0.020
 B6Y  plan-2  C13  0.020
 B6Y  plan-2  C14  0.020
 B6Y  plan-2  C16  0.020
 B6Y  plan-2  N15  0.020
 B6Y  plan-2  O18  0.020
 B6Y  plan-2  H25  0.020
 B6Y  plan-3  C02  0.020
 B6Y  plan-3  N03  0.020
 B6Y  plan-3  O01  0.020
 B6Y  plan-3  O22  0.020
 B6Y  plan-4  N1   0.020
 B6Y  plan-4  C3   0.020
 B6Y  plan-4  O4   0.020
 B6Y  plan-4  O5   0.020

