# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 17:19:14 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)OCc4ccccc4
#
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
 BD5  BD5  N-[(benzyloxy)carbonyl]-D-tyrosyl-L-phenylalanyl-L-tyrosine  ligand  80  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BD5
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
 BD5  C43   C  C1     0  -0.305  -4.8862  -3.0773  -0.3407
 BD5  C42   C  C1     0  -0.325  -4.0792  -4.0232  -0.9546
 BD5  C41   C  C      0   0.333  -4.0364  -4.1020  -2.3437
 BD5  O44   O  OH1    0  -0.637  -3.2363  -5.0365  -2.9019
 BD5  C40   C  C1     0  -0.370  -4.8140  -3.2282  -3.0994
 BD5  C39   C  C1     0  -0.294  -5.6151  -2.2896  -2.4655
 BD5  C38   C  C      0   0.141  -5.6683  -2.1920  -1.0779
 BD5  C37   C  CH2    0  -0.550  -6.5041  -1.1357  -0.4134
 BD5  C35   C  CH1    0  -0.204  -5.8109   0.2306  -0.3850
 BD5  C36   C  C      0   0.420  -6.7451   1.3398   0.1744
 BD5  O45   O  OC    -1  -0.611  -7.8388   1.4495  -0.4131
 BD5  O46   O  O      0  -0.583  -6.3286   2.0148   1.1301
 BD5  N33   N  NH1    0  -0.606  -4.5743   0.1373   0.3517
 BD5  C32   C  C      0   0.571  -3.5335   0.9441   0.1335
 BD5  O34   O  O      0  -0.502  -3.3996   1.6537  -0.8547
 BD5  C24   C  CH1    0  -0.224  -2.4902   0.9569   1.2454
 BD5  C25   C  CH2    0  -0.520  -2.8445   2.0857   2.2330
 BD5  C26   C  CR6    0   0.149  -1.8593   2.1609   3.3621
 BD5  C31   C  CR16   0  -0.315  -0.8197   3.0854   3.3425
 BD5  C30   C  CR16   0  -0.237   0.1173   3.1258   4.3675
 BD5  C29   C  CR16   0  -0.272   0.0243   2.2386   5.4302
 BD5  C28   C  CR16   0  -0.242  -1.0123   1.3132   5.4623
 BD5  C27   C  CR16   0  -0.295  -1.9432   1.2758   4.4349
 BD5  N22   N  NH1    0  -0.631  -1.1834   1.1432   0.6725
 BD5  C21   C  C      0   0.577  -0.1116   0.3977   0.9765
 BD5  O23   O  O      0  -0.484  -0.1247  -0.5496   1.7462
 BD5  C12   C  CH1    0  -0.218   1.1824   0.8429   0.3041
 BD5  C13   C  CH2    0  -0.518   2.0077   1.6908   1.2922
 BD5  C14   C  CR6    0   0.115   3.3363   2.0749   0.7106
 BD5  C19   C  CR16   0  -0.278   3.4539   3.1684  -0.1444
 BD5  C18   C  CR16   0  -0.324   4.6588   3.4981  -0.7403
 BD5  C17   C  CR6    0   0.340   5.7903   2.7234  -0.4925
 BD5  O20   O  OH1    0  -0.634   6.9434   3.0783  -1.0973
 BD5  C16   C  CR16   0  -0.373   5.6940   1.6316   0.3640
 BD5  C15   C  CR16   0  -0.292   4.4764   1.3171   0.9520
 BD5  N10   N  NH1    0  -0.656   1.9102  -0.3213  -0.1287
 BD5  C9    C  C      0   0.771   2.5923  -0.3459  -1.2929
 BD5  O11   O  O      0  -0.508   2.4696   0.4505  -2.1983
 BD5  O8    O  O2     0  -0.481   3.4140  -1.4009  -1.3292
 BD5  C7    C  CH2    0  -0.237   4.2265  -1.5603  -2.4942
 BD5  C3    C  CR6    0   0.078   5.3460  -2.4910  -2.1352
 BD5  C2    C  CR16   0  -0.303   5.4486  -3.7447  -2.7256
 BD5  C1    C  CR16   0  -0.240   6.4958  -4.5976  -2.3958
 BD5  C6    C  CR16   0  -0.263   7.4450  -4.2029  -1.4646
 BD5  C5    C  CR16   0  -0.243   7.3474  -2.9508  -0.8668
 BD5  C4    C  CR16   0  -0.280   6.3049  -2.1011  -1.2019
 BD5  H43   H  H      0   0.243  -4.9084  -3.0357   0.7423
 BD5  H42   H  H      0   0.258  -3.4822  -4.7023  -0.3584
 BD5  HO44  H  HOH1   0   0.472  -3.2951  -4.9936  -3.8625
 BD5  H40   H  H      0   0.266  -4.7990  -3.2807  -4.1827
 BD5  H39   H  H      0   0.248  -6.2125  -1.6196  -3.0736
 BD5  H37   H  HCH2   0   0.256  -7.4509  -1.0140  -0.9397
 BD5  H37A  H  HCH2   0   0.245  -6.7513  -1.4412   0.6083
 BD5  H35   H  HCH1   0   0.254  -5.5607   0.4988  -1.4147
 BD5  HN33  H  HNH1   0   0.389  -4.6235  -0.3150   1.2522
 BD5  H24   H  HCH1   0   0.283  -2.4881   0.0049   1.7783
 BD5  H25   H  HCH2   0   0.260  -2.8713   3.0327   1.6885
 BD5  H25A  H  HCH2   0   0.269  -3.8552   1.9095   2.6071
 BD5  H31   H  HCR6   0   0.246  -0.7445   3.7889   2.5215
 BD5  H30   H  HCR6   0   0.252   0.9192   3.8521   4.3346
 BD5  H29   H  HCR6   0   0.252   0.7514   2.2695   6.2314
 BD5  H28   H  HCR6   0   0.252  -1.0961   0.6211   6.2906
 BD5  H27   H  HCR6   0   0.244  -2.7473   0.5492   4.4671
 BD5  HN22  H  HNH1   0   0.400  -1.0899   1.8776  -0.0123
 BD5  H12   H  HCH1   0   0.286   0.9580   1.4441  -0.5776
 BD5  H13   H  HCH2   0   0.264   1.4299   2.5790   1.5575
 BD5  H13A  H  HCH2   0   0.256   2.1444   1.1237   2.2165
 BD5  H19   H  HCR6   0   0.246   2.5833   3.7804  -0.3527
 BD5  H18   H  HCR6   0   0.259   4.7272   4.3545  -1.3998
 BD5  HO20  H  HOH1   0   0.472   7.6515   2.4741  -0.8487
 BD5  H16   H  HCR6   0   0.264   6.5681   1.0270   0.5814
 BD5  H15   H  HCR6   0   0.252   4.4262   0.4655   1.6200
 BD5  HN10  H  HNH1   0   0.396   2.1454  -1.0029   0.5773
 BD5  H7    H  HCH2   0   0.249   3.6319  -1.9690  -3.3146
 BD5  H7A   H  HCH2   0   0.248   4.6208  -0.5936  -2.8125
 BD5  H2    H  HCR6   0   0.256   4.7055  -4.0596  -3.4489
 BD5  H1    H  HCR6   0   0.258   6.5650  -5.5712  -2.8633
 BD5  H6    H  HCR6   0   0.258   8.2588  -4.8669  -1.2035
 BD5  H5    H  HCR6   0   0.257   8.0877  -2.6370  -0.1422
 BD5  H4    H  HCR6   0   0.249   6.2378  -1.1239  -0.7377

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
 BD5  C43  C42   aromatic  1.387  0.020  1.387
 BD5  C43  C38   aromatic  1.392  0.020  1.392
 BD5  C43  H43   single    0.930  0.020  1.080
 BD5  C42  C41   aromatic  1.392  0.020  1.392
 BD5  C42  H42   single    0.930  0.020  1.080
 BD5  C41  O44   single    1.351  0.020  1.351
 BD5  C41  C40   aromatic  1.393  0.020  1.393
 BD5  O44  HO44  single    0.850  0.020  0.980
 BD5  C40  C39   aromatic  1.387  0.020  1.387
 BD5  C40  H40   single    0.930  0.020  1.080
 BD5  C39  C38   aromatic  1.392  0.020  1.392
 BD5  C39  H39   single    0.930  0.020  1.080
 BD5  C38  C37   single    1.502  0.020  1.502
 BD5  C37  C35   single    1.532  0.020  1.532
 BD5  C37  H37   single    0.970  0.020  1.090
 BD5  C37  H37A  single    0.970  0.020  1.090
 BD5  C35  C36   single    1.554  0.020  1.554
 BD5  C35  N33   single    1.442  0.020  1.442
 BD5  C35  H35   single    0.970  0.020  1.090
 BD5  C36  O45   deloc     1.246  0.020  1.246
 BD5  C36  O46   deloc     1.242  0.020  1.242
 BD5  N33  C32   single    1.335  0.020  1.335
 BD5  N33  HN33  single    0.890  0.020  1.040
 BD5  C32  O34   double    1.224  0.020  1.224
 BD5  C32  C24   single    1.525  0.020  1.525
 BD5  C24  C25   single    1.541  0.020  1.541
 BD5  C24  N22   single    1.439  0.020  1.439
 BD5  C24  H24   single    0.970  0.020  1.090
 BD5  C25  C26   single    1.500  0.020  1.500
 BD5  C25  H25   single    0.970  0.020  1.090
 BD5  C25  H25A  single    0.970  0.020  1.090
 BD5  C26  C31   aromatic  1.391  0.020  1.391
 BD5  C26  C27   aromatic  1.393  0.020  1.393
 BD5  C31  C30   aromatic  1.389  0.020  1.389
 BD5  C31  H31   single    0.930  0.020  1.080
 BD5  C30  C29   aromatic  1.387  0.020  1.387
 BD5  C30  H30   single    0.930  0.020  1.080
 BD5  C29  C28   aromatic  1.390  0.020  1.390
 BD5  C29  H29   single    0.930  0.020  1.080
 BD5  C28  C27   aromatic  1.387  0.020  1.387
 BD5  C28  H28   single    0.930  0.020  1.080
 BD5  C27  H27   single    0.930  0.020  1.080
 BD5  N22  C21   single    1.340  0.020  1.340
 BD5  N22  HN22  single    0.860  0.020  1.020
 BD5  C21  O23   double    1.221  0.020  1.221
 BD5  C21  C12   single    1.525  0.020  1.525
 BD5  C12  C13   single    1.542  0.020  1.542
 BD5  C12  N10   single    1.439  0.020  1.439
 BD5  C12  H12   single    0.970  0.020  1.090
 BD5  C13  C14   single    1.500  0.020  1.500
 BD5  C13  H13   single    0.970  0.020  1.090
 BD5  C13  H13A  single    0.970  0.020  1.090
 BD5  C14  C19   aromatic  1.393  0.020  1.393
 BD5  C14  C15   aromatic  1.390  0.020  1.390
 BD5  C19  C18   aromatic  1.384  0.020  1.384
 BD5  C19  H19   single    0.930  0.020  1.080
 BD5  C18  C17   aromatic  1.393  0.020  1.393
 BD5  C18  H18   single    0.930  0.020  1.080
 BD5  C17  O20   single    1.350  0.020  1.350
 BD5  C17  C16   aromatic  1.391  0.020  1.391
 BD5  O20  HO20  single    0.850  0.020  0.980
 BD5  C16  C15   aromatic  1.388  0.020  1.388
 BD5  C16  H16   single    0.930  0.020  1.080
 BD5  C15  H15   single    0.930  0.020  1.080
 BD5  N10  C9    single    1.350  0.020  1.350
 BD5  N10  HN10  single    0.860  0.020  1.020
 BD5  C9   O11   double    1.212  0.020  1.212
 BD5  C9   O8    single    1.338  0.020  1.338
 BD5  O8   C7    single    1.429  0.020  1.429
 BD5  C7   C3    single    1.499  0.020  1.499
 BD5  C7   H7    single    0.970  0.020  1.090
 BD5  C7   H7A   single    0.970  0.020  1.090
 BD5  C3   C2    aromatic  1.390  0.020  1.390
 BD5  C3   C4    aromatic  1.394  0.020  1.394
 BD5  C2   C1    aromatic  1.390  0.020  1.390
 BD5  C2   H2    single    0.930  0.020  1.080
 BD5  C1   C6    aromatic  1.387  0.020  1.387
 BD5  C1   H1    single    0.930  0.020  1.080
 BD5  C6   C5    aromatic  1.391  0.020  1.391
 BD5  C6   H6    single    0.930  0.020  1.080
 BD5  C5   C4    aromatic  1.386  0.020  1.386
 BD5  C5   H5    single    0.930  0.020  1.080
 BD5  C4   H4    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
 BD5  H43   C43  C38  119.54  3.000
 BD5  H43   C43  C42  118.71  3.000
 BD5  C38   C43  C42  121.75  3.000
 BD5  H42   C42  C41  119.79  3.000
 BD5  H42   C42  C43  120.32  3.000
 BD5  C41   C42  C43  119.89  3.000
 BD5  C40   C41  O44  122.72  3.000
 BD5  C40   C41  C42  119.26  3.000
 BD5  O44   C41  C42  118.02  3.000
 BD5  HO44  O44  C41  110.18  3.000
 BD5  H40   C40  C39  119.81  3.000
 BD5  H40   C40  C41  120.26  3.000
 BD5  C39   C40  C41  119.93  3.000
 BD5  H39   C39  C38  119.65  3.000
 BD5  H39   C39  C40  118.68  3.000
 BD5  C38   C39  C40  121.67  3.000
 BD5  C37   C38  C39  120.77  3.000
 BD5  C37   C38  C43  121.70  3.000
 BD5  C39   C38  C43  117.50  3.000
 BD5  H37A  C37  H37  106.59  3.000
 BD5  H37A  C37  C35  109.50  3.000
 BD5  H37   C37  C35  107.60  3.000
 BD5  H37A  C37  C38  110.02  3.000
 BD5  H37   C37  C38  110.38  3.000
 BD5  C35   C37  C38  112.56  3.000
 BD5  H35   C35  N33  107.50  3.000
 BD5  H35   C35  C36  107.55  3.000
 BD5  N33   C35  C36  112.18  3.000
 BD5  H35   C35  C37  107.75  3.000
 BD5  N33   C35  C37  109.85  3.000
 BD5  C36   C35  C37  111.78  3.000
 BD5  O46   C36  O45  127.53  3.000
 BD5  O46   C36  C35  117.60  3.000
 BD5  O45   C36  C35  114.87  3.000
 BD5  HN33  N33  C32  117.06  3.000
 BD5  HN33  N33  C35  116.30  3.000
 BD5  C32   N33  C35  123.09  3.000
 BD5  C24   C32  O34  120.60  3.000
 BD5  C24   C32  N33  114.80  3.000
 BD5  O34   C32  N33  124.59  3.000
 BD5  H24   C24  N22  107.80  3.000
 BD5  H24   C24  C25  109.06  3.000
 BD5  N22   C24  C25  111.66  3.000
 BD5  H24   C24  C32  110.49  3.000
 BD5  N22   C24  C32  109.40  3.000
 BD5  C25   C24  C32  108.43  3.000
 BD5  H25A  C25  H25  106.73  3.000
 BD5  H25A  C25  C26  110.98  3.000
 BD5  H25   C25  C26  110.34  3.000
 BD5  H25A  C25  C24  108.31  3.000
 BD5  H25   C25  C24  108.73  3.000
 BD5  C26   C25  C24  111.59  3.000
 BD5  C27   C26  C31  118.55  3.000
 BD5  C27   C26  C25  120.53  3.000
 BD5  C31   C26  C25  120.89  3.000
 BD5  H31   C31  C30  119.55  3.000
 BD5  H31   C31  C26  119.60  3.000
 BD5  C30   C31  C26  120.85  3.000
 BD5  H30   C30  C29  120.13  3.000
 BD5  H30   C30  C31  119.78  3.000
 BD5  C29   C30  C31  120.09  3.000
 BD5  H29   C29  C28  120.19  3.000
 BD5  H29   C29  C30  120.24  3.000
 BD5  C28   C29  C30  119.56  3.000
 BD5  H28   C28  C27  119.83  3.000
 BD5  H28   C28  C29  120.07  3.000
 BD5  C27   C28  C29  120.09  3.000
 BD5  H27   C27  C28  119.60  3.000
 BD5  H27   C27  C26  119.55  3.000
 BD5  C28   C27  C26  120.85  3.000
 BD5  HN22  N22  C21  119.00  3.000
 BD5  HN22  N22  C24  116.67  3.000
 BD5  C21   N22  C24  124.32  3.000
 BD5  C12   C21  O23  120.91  3.000
 BD5  C12   C21  N22  114.59  3.000
 BD5  O23   C21  N22  124.47  3.000
 BD5  H12   C12  N10  107.87  3.000
 BD5  H12   C12  C13  108.98  3.000
 BD5  N10   C12  C13  111.53  3.000
 BD5  H12   C12  C21  110.05  3.000
 BD5  N10   C12  C21  109.00  3.000
 BD5  C13   C12  C21  109.41  3.000
 BD5  H13A  C13  H13  106.42  3.000
 BD5  H13A  C13  C14  110.48  3.000
 BD5  H13   C13  C14  110.76  3.000
 BD5  H13A  C13  C12  108.88  3.000
 BD5  H13   C13  C12  108.65  3.000
 BD5  C14   C13  C12  111.49  3.000
 BD5  C15   C14  C19  117.73  3.000
 BD5  C15   C14  C13  121.29  3.000
 BD5  C19   C14  C13  120.91  3.000
 BD5  H19   C19  C18  118.80  3.000
 BD5  H19   C19  C14  119.55  3.000
 BD5  C18   C19  C14  121.65  3.000
 BD5  H18   C18  C17  119.77  3.000
 BD5  H18   C18  C19  120.36  3.000
 BD5  C17   C18  C19  119.86  3.000
 BD5  C16   C17  O20  122.78  3.000
 BD5  C16   C17  C18  119.32  3.000
 BD5  O20   C17  C18  117.90  3.000
 BD5  HO20  O20  C17  110.33  3.000
 BD5  H16   C16  C15  119.71  3.000
 BD5  H16   C16  C17  120.34  3.000
 BD5  C15   C16  C17  119.95  3.000
 BD5  H15   C15  C16  118.67  3.000
 BD5  H15   C15  C14  119.83  3.000
 BD5  C16   C15  C14  121.49  3.000
 BD5  HN10  N10  C9   118.25  3.000
 BD5  HN10  N10  C12  116.99  3.000
 BD5  C9    N10  C12  121.98  3.000
 BD5  O8    C9   O11  124.07  3.000
 BD5  O8    C9   N10  110.38  3.000
 BD5  O11   C9   N10  125.54  3.000
 BD5  C7    O8   C9   117.34  3.000
 BD5  H7A   C7   H7   107.99  3.000
 BD5  H7A   C7   C3   110.48  3.000
 BD5  H7    C7   C3   110.73  3.000
 BD5  H7A   C7   O8   110.14  3.000
 BD5  H7    C7   O8   110.15  3.000
 BD5  C3    C7   O8   107.37  3.000
 BD5  C4    C3   C2   119.08  3.000
 BD5  C4    C3   C7   120.03  3.000
 BD5  C2    C3   C7   120.89  3.000
 BD5  H2    C2   C1   119.77  3.000
 BD5  H2    C2   C3   119.68  3.000
 BD5  C1    C2   C3   120.55  3.000
 BD5  H1    C1   C6   120.15  3.000
 BD5  H1    C1   C2   119.84  3.000
 BD5  C6    C1   C2   120.01  3.000
 BD5  H6    C6   C5   120.09  3.000
 BD5  H6    C6   C1   120.13  3.000
 BD5  C5    C6   C1   119.78  3.000
 BD5  H5    C5   C4   119.91  3.000
 BD5  H5    C5   C6   120.04  3.000
 BD5  C4    C5   C6   120.05  3.000
 BD5  H4    C4   C5   119.72  3.000
 BD5  H4    C4   C3   119.75  3.000
 BD5  C5    C4   C3   120.52  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
 BD5  CONST_01  C40   C41  C42  C43    0.00   0.0  0
 BD5  CONST_02  C40   C39  C38  C43    0.00   0.0  0
 BD5  CONST_03  C39   C38  C43  C42    0.00   0.0  0
 BD5  CONST_04  C39   C40  C41  C42    0.00   0.0  0
 BD5  CONST_05  C38   C43  C42  C41    0.00   0.0  0
 BD5  CONST_06  C38   C39  C40  C41    0.00   0.0  0
 BD5  CONST_07  C29   C30  C31  C26    0.00   0.0  0
 BD5  CONST_08  C29   C28  C27  C26    0.00   0.0  0
 BD5  CONST_09  C28   C27  C26  C31    0.00   0.0  0
 BD5  CONST_10  C28   C29  C30  C31    0.00   0.0  0
 BD5  CONST_11  C27   C26  C31  C30    0.00   0.0  0
 BD5  CONST_12  C27   C28  C29  C30    0.00   0.0  0
 BD5  CONST_13  C17   C18  C19  C14    0.00   0.0  0
 BD5  CONST_14  C17   C16  C15  C14    0.00   0.0  0
 BD5  CONST_15  C16   C15  C14  C19    0.00   0.0  0
 BD5  CONST_16  C16   C17  C18  C19    0.00   0.0  0
 BD5  CONST_17  C15   C14  C19  C18    0.00   0.0  0
 BD5  CONST_18  C15   C16  C17  C18    0.00   0.0  0
 BD5  CONST_19  C6    C1   C2   C3     0.00   0.0  0
 BD5  CONST_20  C6    C5   C4   C3     0.00   0.0  0
 BD5  CONST_21  C5    C4   C3   C2     0.00   0.0  0
 BD5  CONST_22  C5    C6   C1   C2     0.00   0.0  0
 BD5  CONST_23  C4    C3   C2   C1     0.00   0.0  0
 BD5  CONST_24  C4    C5   C6   C1     0.00   0.0  0
 BD5  CONST_25  O44   C41  C42  C43  180.00   0.0  0
 BD5  CONST_26  C37   C38  C43  C42  180.00   0.0  0
 BD5  CONST_27  C39   C40  C41  O44  180.00   0.0  0
 BD5  CONST_28  C37   C38  C39  C40  180.00   0.0  0
 BD5  CONST_29  C30   C31  C26  C25  180.00   0.0  0
 BD5  CONST_30  C28   C27  C26  C25  180.00   0.0  0
 BD5  CONST_31  C18   C19  C14  C13  180.00   0.0  0
 BD5  CONST_32  C16   C15  C14  C13  180.00   0.0  0
 BD5  CONST_33  O20   C17  C18  C19  180.00   0.0  0
 BD5  CONST_34  C15   C16  C17  O20  180.00   0.0  0
 BD5  CONST_35  C1    C2   C3   C7   180.00   0.0  0
 BD5  CONST_36  C5    C4   C3   C7   180.00   0.0  0
 BD5  CONST_37  H39   C39  C38  C43  180.00   0.0  0
 BD5  CONST_38  H40   C40  C41  C42  180.00   0.0  0
 BD5  CONST_39  H43   C43  C42  C41  180.00   0.0  0
 BD5  CONST_40  H42   C42  C41  C40  180.00   0.0  0
 BD5  CONST_41  H30   C30  C31  C26  180.00   0.0  0
 BD5  CONST_42  H28   C28  C27  C26  180.00   0.0  0
 BD5  CONST_43  H27   C27  C26  C31  180.00   0.0  0
 BD5  CONST_44  H29   C29  C30  C31  180.00   0.0  0
 BD5  CONST_45  H31   C31  C30  C29  180.00   0.0  0
 BD5  CONST_46  H18   C18  C19  C14  180.00   0.0  0
 BD5  CONST_47  H16   C16  C15  C14  180.00   0.0  0
 BD5  CONST_48  H15   C15  C14  C19  180.00   0.0  0
 BD5  CONST_49  H19   C19  C18  C17  180.00   0.0  0
 BD5  CONST_50  H1    C1   C2   C3   180.00   0.0  0
 BD5  CONST_51  H5    C5   C4   C3   180.00   0.0  0
 BD5  CONST_52  H4    C4   C3   C2   180.00   0.0  0
 BD5  CONST_53  H6    C6   C1   C2   180.00   0.0  0
 BD5  CONST_54  H2    C2   C1   C6   180.00   0.0  0
 BD5  CONST_57  O23   C21  N22  C24    0.00   0.0  0
 BD5  CONST_58  C12   C21  N22  C24  180.00   0.0  0
 BD5  CONST_59  HN33  N33  C32  O34  180.00   0.0  0
 BD5  CONST_60  HN22  N22  C21  O23  180.00   0.0  0
 BD5  Var_01    C35   C37  C38  C43   97.42  30.0  2
 BD5  Var_02    C31   C26  C25  C24   98.42  30.0  2
 BD5  Var_03    C19   C14  C13  C12   82.47  30.0  2
 BD5  Var_04    C2    C3   C7   O8   114.20  30.0  2
 BD5  Var_05    C3    C7   O8   C9   161.61  30.0  3
 BD5  Var_06    O11   C9   N10  C12  -15.28  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
 BD5  chir_01  C35  C37  C36  N33  negativ
 BD5  chir_02  C24  N22  C32  C25  positiv
 BD5  chir_03  C12  N10  C21  C13  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
 BD5  plan-1  C43   0.020
 BD5  plan-1  C42   0.020
 BD5  plan-1  C41   0.020
 BD5  plan-1  O44   0.020
 BD5  plan-1  C40   0.020
 BD5  plan-1  C39   0.020
 BD5  plan-1  C38   0.020
 BD5  plan-1  C37   0.020
 BD5  plan-1  H43   0.020
 BD5  plan-1  H42   0.020
 BD5  plan-1  H40   0.020
 BD5  plan-1  H39   0.020
 BD5  plan-2  N10   0.020
 BD5  plan-2  C9    0.020
 BD5  plan-2  O11   0.020
 BD5  plan-2  O8    0.020
 BD5  plan-3  C25   0.020
 BD5  plan-3  C26   0.020
 BD5  plan-3  C31   0.020
 BD5  plan-3  C30   0.020
 BD5  plan-3  C29   0.020
 BD5  plan-3  C28   0.020
 BD5  plan-3  C27   0.020
 BD5  plan-3  H31   0.020
 BD5  plan-3  H30   0.020
 BD5  plan-3  H29   0.020
 BD5  plan-3  H28   0.020
 BD5  plan-3  H27   0.020
 BD5  plan-4  C13   0.020
 BD5  plan-4  C14   0.020
 BD5  plan-4  C19   0.020
 BD5  plan-4  C18   0.020
 BD5  plan-4  C17   0.020
 BD5  plan-4  O20   0.020
 BD5  plan-4  C16   0.020
 BD5  plan-4  C15   0.020
 BD5  plan-4  H19   0.020
 BD5  plan-4  H18   0.020
 BD5  plan-4  H16   0.020
 BD5  plan-4  H15   0.020
 BD5  plan-5  C7    0.020
 BD5  plan-5  C3    0.020
 BD5  plan-5  C2    0.020
 BD5  plan-5  C1    0.020
 BD5  plan-5  C6    0.020
 BD5  plan-5  C5    0.020
 BD5  plan-5  C4    0.020
 BD5  plan-5  H2    0.020
 BD5  plan-5  H1    0.020
 BD5  plan-5  H6    0.020
 BD5  plan-5  H5    0.020
 BD5  plan-5  H4    0.020
 BD5  plan-6  C35   0.020
 BD5  plan-6  N33   0.020
 BD5  plan-6  C32   0.020
 BD5  plan-6  O34   0.020
 BD5  plan-6  C24   0.020
 BD5  plan-6  HN33  0.020
 BD5  plan-7  C24   0.020
 BD5  plan-7  N22   0.020
 BD5  plan-7  C21   0.020
 BD5  plan-7  O23   0.020
 BD5  plan-7  C12   0.020
 BD5  plan-7  HN22  0.020
 BD5  plan-8  C35   0.020
 BD5  plan-8  C36   0.020
 BD5  plan-8  O45   0.020
 BD5  plan-8  O46   0.020

