# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 15:06:13 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=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
 4B5  4B5  N-{(2R,4S,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-leucyl-L-phenylalaninamide  peptide  101  49  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4B5
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
 4B5  O47  O  O     0  -0.511   -4.9839   1.3514   0.6924
 4B5  C04  C  C     0   0.771   -5.1929   0.8448  -0.3898
 4B5  O03  O  O2    0  -0.505   -5.8362   1.4215  -1.4046
 4B5  C02  C  CT    0   0.194   -6.4831   2.7140  -1.2840
 4B5  C01  C  CH3   0  -0.659   -7.1584   2.8878  -2.6400
 4B5  C48  C  CH3   0  -0.674   -7.5403   2.6984  -0.1856
 4B5  C49  C  CH3   0  -0.669   -5.4557   3.8197  -1.0749
 4B5  N05  N  NH1   0  -0.663   -4.7727  -0.3890  -0.7565
 4B5  C06  C  CH1   0  -0.098   -4.2944  -1.3681   0.1941
 4B5  C07  C  CH1   0   0.044   -2.9028  -1.8871  -0.1895
 4B5  O39  O  OH1   0  -0.665   -2.9438  -2.6092  -1.4048
 4B5  C40  C  CH2   0  -0.524   -5.3164  -2.5052   0.3427
 4B5  C41  C  CR6   0   0.150   -6.6445  -1.9831   0.8117
 4B5  C42  C  CR16  0  -0.316   -7.6531  -1.6697  -0.0958
 4B5  C43  C  CR16  0  -0.302   -6.8727  -1.7414   2.1648
 4B5  C44  C  CR16  0  -0.232   -8.8560  -1.1239   0.3330
 4B5  C45  C  CR16  0  -0.239   -8.0736  -1.1988   2.5996
 4B5  C46  C  CR16  0  -0.271   -9.0694  -0.8846   1.6832
 4B5  C08  C  CH2   0  -0.456   -1.8781  -0.7570  -0.2098
 4B5  C09  C  CH1   0  -0.370   -0.4184  -1.1983  -0.0711
 4B5  C10  C  C     0   0.583    0.4744   0.0302  -0.0147
 4B5  O31  O  O     0  -0.494    0.4126   0.8962  -0.8780
 4B5  C32  C  CH2   0  -0.502    0.0899  -2.0908  -1.2233
 4B5  C33  C  CR6   0   0.114    1.5594  -2.3841  -1.0950
 4B5  C34  C  CR16  0  -0.297    2.5059  -1.6098  -1.7615
 4B5  C35  C  CR16  0  -0.316    2.0075  -3.3948  -0.2468
 4B5  C36  C  CR16  0  -0.220    3.8639  -1.8277  -1.5772
 4B5  C37  C  CR16  0  -0.230    3.3646  -3.6205  -0.0635
 4B5  C38  C  CR16  0  -0.268    4.2974  -2.8341  -0.7265
 4B5  N11  N  NH1   0  -0.616    1.3383   0.0679   1.0121
 4B5  C12  C  CH1   0  -0.243    2.4246   1.0110   1.1198
 4B5  C13  C  C     0   0.617    3.7195   0.2387   1.3373
 4B5  O26  O  O     0  -0.488    3.7823  -0.6840   2.1347
 4B5  C27  C  CH2   0  -0.395    2.2514   1.9757   2.3007
 4B5  C28  C  CH1   0  -0.237    1.0220   2.8793   2.2198
 4B5  C30  C  CH3   0  -0.651    0.8625   3.6467   3.5292
 4B5  C29  C  CH3   0  -0.669    1.0883   3.8460   1.0419
 4B5  N14  N  NH1   0  -0.639    4.7846   0.6854   0.6589
 4B5  C15  C  CH1   0  -0.164    6.1052   0.1988   0.9473
 4B5  C16  C  C     0   0.514    6.4817   0.5252   2.3962
 4B5  O18  O  O     0  -0.478    6.1042   1.5507   2.9368
 4B5  C19  C  CH2   0  -0.574    7.1301   0.8496   0.0072
 4B5  C20  C  CR6   0   0.155    6.9378   0.4345  -1.4252
 4B5  C22  C  CR16  0  -0.301    7.4251  -0.7943  -1.8676
 4B5  C21  C  CR16  0  -0.325    6.2531   1.2430  -2.3277
 4B5  C24  C  CR16  0  -0.239    7.2291  -1.2076  -3.1771
 4B5  C23  C  CR16  0  -0.239    6.0500   0.8313  -3.6393
 4B5  C25  C  CR16  0  -0.270    6.5371  -0.3955  -4.0678
 4B5  N17  N  NH2   0  -0.799    7.2952  -0.3689   2.9697
 4B5  H19  H  HCH3  0   0.235   -7.9003   2.1072  -2.8163
 4B5  H20  H  HCH3  0   0.229   -7.6708   3.8491  -2.6757
 4B5  H21  H  HCH3  0   0.236   -6.4324   2.8652  -3.4543
 4B5  H47  H  HCH3  0   0.245   -7.1074   2.6901   0.8116
 4B5  H48  H  HCH3  0   0.230   -8.1621   3.5900  -0.2747
 4B5  H49  H  HCH3  0   0.240   -8.1903   1.8274  -0.2843
 4B5  H50  H  HCH3  0   0.233   -4.6900   3.7927  -1.8519
 4B5  H51  H  HCH3  0   0.231   -5.9523   4.7890  -1.1347
 4B5  H52  H  HCH3  0   0.245   -4.9690   3.7570  -0.1041
 4B5  H24  H  HNH1  0   0.386   -5.0991  -0.7344  -1.6466
 4B5  H18  H  HCH1  0   0.265   -4.1991  -0.8680   1.1591
 4B5  H17  H  HCH1  0   0.234   -2.6181  -2.6131   0.5808
 4B5  H39  H  HOH1  0   0.444   -2.9072  -1.9827  -2.1349
 4B5  H40  H  HCH2  0   0.250   -5.4284  -3.0227  -0.6134
 4B5  H41  H  HCH2  0   0.252   -4.9208  -3.2354   1.0532
 4B5  H42  H  HCR6  0   0.242   -7.5011  -1.8585  -1.1524
 4B5  H43  H  HCR6  0   0.241   -6.1003  -1.9808   2.8878
 4B5  H44  H  HCR6  0   0.249   -9.6268  -0.8875  -0.3896
 4B5  H45  H  HCR6  0   0.250   -8.2339  -1.0223   3.6557
 4B5  H46  H  HCR6  0   0.250  -10.0061  -0.4606   2.0212
 4B5  H15  H  HCH2  0   0.238   -1.9999  -0.1614  -1.1197
 4B5  H16  H  HCH2  0   0.248   -2.1002  -0.0791   0.6201
 4B5  H14  H  HCH1  0   0.254   -0.3209  -1.7666   0.8607
 4B5  H32  H  HCH2  0   0.265   -0.4778  -3.0209  -1.2196
 4B5  H33  H  HCH2  0   0.241   -0.1171  -1.5989  -2.1768
 4B5  H34  H  HCR6  0   0.239    2.1761  -0.8188  -2.4240
 4B5  H35  H  HCR6  0   0.241    1.2862  -4.0102   0.2802
 4B5  H36  H  HCR6  0   0.258    4.5839  -1.2102  -2.0974
 4B5  H37  H  HCR6  0   0.247    3.6939  -4.4124   0.5976
 4B5  H38  H  HCR6  0   0.238    5.3567  -3.0068  -0.5839
 4B5  H25  H  HNH1  0   0.394    1.3490  -0.7099   1.6536
 4B5  H13  H  HCH1  0   0.275    2.4692   1.5744   0.1868
 4B5  H30  H  HCH2  0   0.234    2.2059   1.3846   3.2204
 4B5  H31  H  HCH2  0   0.232    3.1532   2.5938   2.3751
 4B5  H7   H  HCH1  0   0.220    0.1398   2.2415   2.0966
 4B5  H1   H  HCH3  0   0.213    1.7105   4.3156   3.6973
 4B5  H2   H  HCH3  0   0.227   -0.0411   4.2587   3.5178
 4B5  H3   H  HCH3  0   0.224    0.7960   2.9731   4.3855
 4B5  H4   H  HCH3  0   0.211    1.9775   4.4775   1.1080
 4B5  H5   H  HCH3  0   0.237    1.1123   3.3257   0.0850
 4B5  H6   H  HCH3  0   0.226    0.2167   4.5028   1.0318
 4B5  H26  H  HNH1  0   0.401    4.6759   1.4680   0.0351
 4B5  H12  H  HCH1  0   0.277    6.1320  -0.8856   0.7982
 4B5  H22  H  HCH2  0   0.275    7.0681   1.9365   0.1070
 4B5  H23  H  HCH2  0   0.283    8.1284   0.5616   0.3425
 4B5  H8   H  HCR6  0   0.248    7.9703  -1.4320  -1.1807
 4B5  H11  H  HCR6  0   0.251    5.8811   2.2109  -2.0111
 4B5  H10  H  HCR6  0   0.257    7.6173  -2.1640  -3.5025
 4B5  H9   H  HCR6  0   0.258    5.5126   1.4723  -4.3263
 4B5  H29  H  HCR6  0   0.257    6.3827  -0.7156  -5.0901
 4B5  H27  H  HNH2  0   0.406    7.5508  -1.2280   2.5139
 4B5  H28  H  HNH2  0   0.405    7.6540  -0.2155   3.8982

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
 4B5  C45  C43  aromatic  1.388  0.020  1.388
 4B5  C45  C46  aromatic  1.389  0.020  1.389
 4B5  C43  C41  aromatic  1.393  0.020  1.393
 4B5  C46  C44  aromatic  1.388  0.020  1.388
 4B5  C41  C40  single    1.502  0.020  1.502
 4B5  C41  C42  aromatic  1.393  0.020  1.393
 4B5  C40  C06  single    1.536  0.020  1.536
 4B5  C44  C42  aromatic  1.389  0.020  1.389
 4B5  O47  C04  double    1.213  0.020  1.213
 4B5  C29  C28  single    1.525  0.020  1.525
 4B5  C04  N05  single    1.354  0.020  1.354
 4B5  C04  O03  single    1.333  0.020  1.333
 4B5  N05  C06  single    1.446  0.020  1.446
 4B5  O03  C02  single    1.450  0.020  1.450
 4B5  C06  C07  single    1.534  0.020  1.534
 4B5  C30  C28  single    1.526  0.020  1.526
 4B5  C28  C27  single    1.528  0.020  1.528
 4B5  C01  C02  single    1.525  0.020  1.525
 4B5  C02  C49  single    1.524  0.020  1.524
 4B5  C02  C48  single    1.525  0.020  1.525
 4B5  C07  C08  single    1.526  0.020  1.526
 4B5  C07  O39  single    1.414  0.020  1.414
 4B5  C08  C09  single    1.531  0.020  1.531
 4B5  C27  C12  single    1.535  0.020  1.535
 4B5  C12  N11  single    1.443  0.020  1.443
 4B5  C12  C13  single    1.523  0.020  1.523
 4B5  C24  C22  aromatic  1.387  0.020  1.387
 4B5  C24  C25  aromatic  1.390  0.020  1.390
 4B5  N11  C10  single    1.342  0.020  1.342
 4B5  C36  C34  aromatic  1.388  0.020  1.388
 4B5  C36  C38  aromatic  1.387  0.020  1.387
 4B5  C22  C20  aromatic  1.394  0.020  1.394
 4B5  C34  C33  aromatic  1.393  0.020  1.393
 4B5  C25  C23  aromatic  1.388  0.020  1.388
 4B5  C10  C09  single    1.520  0.020  1.520
 4B5  C10  O31  double    1.224  0.020  1.224
 4B5  C09  C32  single    1.543  0.020  1.543
 4B5  N14  C13  single    1.339  0.020  1.339
 4B5  N14  C15  single    1.437  0.020  1.437
 4B5  C13  O26  double    1.221  0.020  1.221
 4B5  C38  C37  aromatic  1.389  0.020  1.389
 4B5  C33  C32  single    1.504  0.020  1.504
 4B5  C33  C35  aromatic  1.393  0.020  1.393
 4B5  C20  C19  single    1.504  0.020  1.504
 4B5  C20  C21  aromatic  1.392  0.020  1.392
 4B5  C15  C19  single    1.535  0.020  1.535
 4B5  C15  C16  single    1.532  0.020  1.532
 4B5  C23  C21  aromatic  1.390  0.020  1.390
 4B5  C37  C35  aromatic  1.388  0.020  1.388
 4B5  C16  N17  single    1.338  0.020  1.338
 4B5  C16  O18  double    1.219  0.020  1.219
 4B5  C30  H1   single    0.970  0.020  1.090
 4B5  C30  H2   single    0.970  0.020  1.090
 4B5  C30  H3   single    0.970  0.020  1.090
 4B5  C29  H4   single    0.970  0.020  1.090
 4B5  C29  H5   single    0.970  0.020  1.090
 4B5  C29  H6   single    0.970  0.020  1.090
 4B5  C28  H7   single    0.970  0.020  1.090
 4B5  C22  H8   single    0.930  0.020  1.080
 4B5  C23  H9   single    0.930  0.020  1.080
 4B5  C24  H10  single    0.930  0.020  1.080
 4B5  C21  H11  single    0.930  0.020  1.080
 4B5  C15  H12  single    0.970  0.020  1.090
 4B5  C12  H13  single    0.970  0.020  1.090
 4B5  C09  H14  single    0.970  0.020  1.090
 4B5  C08  H15  single    0.970  0.020  1.090
 4B5  C08  H16  single    0.970  0.020  1.090
 4B5  C07  H17  single    0.970  0.020  1.090
 4B5  C06  H18  single    0.970  0.020  1.090
 4B5  C01  H19  single    0.970  0.020  1.090
 4B5  C01  H20  single    0.970  0.020  1.090
 4B5  C01  H21  single    0.970  0.020  1.090
 4B5  C19  H22  single    0.970  0.020  1.090
 4B5  C19  H23  single    0.970  0.020  1.090
 4B5  N05  H24  single    0.890  0.020  1.040
 4B5  N11  H25  single    0.860  0.020  1.020
 4B5  N14  H26  single    0.860  0.020  1.020
 4B5  N17  H27  single    0.860  0.020  1.020
 4B5  N17  H28  single    0.860  0.020  1.020
 4B5  C25  H29  single    0.930  0.020  1.080
 4B5  C27  H30  single    0.970  0.020  1.090
 4B5  C27  H31  single    0.970  0.020  1.090
 4B5  C32  H32  single    0.970  0.020  1.090
 4B5  C32  H33  single    0.970  0.020  1.090
 4B5  C34  H34  single    0.930  0.020  1.080
 4B5  C35  H35  single    0.930  0.020  1.080
 4B5  C36  H36  single    0.930  0.020  1.080
 4B5  C37  H37  single    0.930  0.020  1.080
 4B5  C38  H38  single    0.930  0.020  1.080
 4B5  O39  H39  single    0.850  0.020  0.980
 4B5  C40  H40  single    0.970  0.020  1.090
 4B5  C40  H41  single    0.970  0.020  1.090
 4B5  C42  H42  single    0.930  0.020  1.080
 4B5  C43  H43  single    0.930  0.020  1.080
 4B5  C44  H44  single    0.930  0.020  1.080
 4B5  C45  H45  single    0.930  0.020  1.080
 4B5  C46  H46  single    0.930  0.020  1.080
 4B5  C48  H47  single    0.970  0.020  1.090
 4B5  C48  H48  single    0.970  0.020  1.090
 4B5  C48  H49  single    0.970  0.020  1.090
 4B5  C49  H50  single    0.970  0.020  1.090
 4B5  C49  H51  single    0.970  0.020  1.090
 4B5  C49  H52  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
 4B5  N05  C04  O03  109.75  3.000
 4B5  O03  C04  O47  125.57  3.000
 4B5  N05  C04  O47  124.66  3.000
 4B5  C02  O03  C04  122.52  3.000
 4B5  C49  C02  C48  112.09  3.000
 4B5  C48  C02  C01  109.56  3.000
 4B5  C49  C02  C01  109.75  3.000
 4B5  C48  C02  O03  111.10  3.000
 4B5  C49  C02  O03  110.94  3.000
 4B5  C01  C02  O03  103.01  3.000
 4B5  H21  C01  H20  107.85  3.000
 4B5  H21  C01  H19  108.48  3.000
 4B5  H20  C01  H19  107.81  3.000
 4B5  H21  C01  C02  111.51  3.000
 4B5  H20  C01  C02  109.75  3.000
 4B5  H19  C01  C02  111.30  3.000
 4B5  H49  C48  H48  107.79  3.000
 4B5  H49  C48  H47  108.31  3.000
 4B5  H48  C48  H47  107.95  3.000
 4B5  H49  C48  C02  110.86  3.000
 4B5  H48  C48  C02  109.15  3.000
 4B5  H47  C48  C02  112.63  3.000
 4B5  H52  C49  H51  107.69  3.000
 4B5  H52  C49  H50  108.67  3.000
 4B5  H51  C49  H50  107.60  3.000
 4B5  H52  C49  C02  112.48  3.000
 4B5  H51  C49  C02  109.29  3.000
 4B5  H50  C49  C02  110.94  3.000
 4B5  H24  N05  C06  117.08  3.000
 4B5  H24  N05  C04  116.77  3.000
 4B5  C06  N05  C04  122.79  3.000
 4B5  H18  C06  C40  108.17  3.000
 4B5  H18  C06  C07  107.27  3.000
 4B5  C40  C06  C07  112.17  3.000
 4B5  H18  C06  N05  107.46  3.000
 4B5  C07  C06  N05  111.39  3.000
 4B5  C40  C06  N05  110.17  3.000
 4B5  H17  C07  C08  109.00  3.000
 4B5  H17  C07  O39  105.86  3.000
 4B5  C08  C07  O39  112.72  3.000
 4B5  H17  C07  C06  106.50  3.000
 4B5  O39  C07  C06  111.18  3.000
 4B5  C08  C07  C06  111.23  3.000
 4B5  H39  O39  C07  108.56  3.000
 4B5  H41  C40  H40  106.82  3.000
 4B5  H41  C40  C41  110.44  3.000
 4B5  H40  C40  C41  110.31  3.000
 4B5  H41  C40  C06  108.46  3.000
 4B5  H40  C40  C06  109.52  3.000
 4B5  C41  C40  C06  111.17  3.000
 4B5  C43  C41  C42  118.37  3.000
 4B5  C42  C41  C40  121.01  3.000
 4B5  C43  C41  C40  120.55  3.000
 4B5  H42  C42  C44  119.40  3.000
 4B5  H42  C42  C41  119.63  3.000
 4B5  C44  C42  C41  120.97  3.000
 4B5  H43  C43  C45  119.58  3.000
 4B5  H43  C43  C41  119.50  3.000
 4B5  C45  C43  C41  120.92  3.000
 4B5  H44  C44  C46  120.15  3.000
 4B5  H44  C44  C42  119.76  3.000
 4B5  C46  C44  C42  120.09  3.000
 4B5  H45  C45  C46  120.03  3.000
 4B5  H45  C45  C43  119.83  3.000
 4B5  C46  C45  C43  120.14  3.000
 4B5  H46  C46  C45  120.20  3.000
 4B5  H46  C46  C44  120.29  3.000
 4B5  C45  C46  C44  119.51  3.000
 4B5  H16  C08  H15  105.72  3.000
 4B5  H16  C08  C09  107.66  3.000
 4B5  H15  C08  C09  109.77  3.000
 4B5  H16  C08  C07  108.21  3.000
 4B5  H15  C08  C07  109.84  3.000
 4B5  C09  C08  C07  115.19  3.000
 4B5  H14  C09  C32  107.79  3.000
 4B5  H14  C09  C10  109.60  3.000
 4B5  C32  C09  C10  107.56  3.000
 4B5  H14  C09  C08  108.14  3.000
 4B5  C32  C09  C08  114.39  3.000
 4B5  C10  C09  C08  109.29  3.000
 4B5  N11  C10  O31  123.50  3.000
 4B5  O31  C10  C09  121.06  3.000
 4B5  N11  C10  C09  115.41  3.000
 4B5  H33  C32  H32  106.77  3.000
 4B5  H33  C32  C33  110.32  3.000
 4B5  H32  C32  C33  110.02  3.000
 4B5  H33  C32  C09  109.19  3.000
 4B5  H32  C32  C09  108.63  3.000
 4B5  C33  C32  C09  111.77  3.000
 4B5  C35  C33  C34  118.43  3.000
 4B5  C35  C33  C32  120.50  3.000
 4B5  C34  C33  C32  120.98  3.000
 4B5  H34  C34  C36  119.59  3.000
 4B5  H34  C34  C33  119.46  3.000
 4B5  C36  C34  C33  120.94  3.000
 4B5  H35  C35  C37  119.58  3.000
 4B5  H35  C35  C33  119.57  3.000
 4B5  C37  C35  C33  120.85  3.000
 4B5  H36  C36  C38  120.07  3.000
 4B5  H36  C36  C34  119.86  3.000
 4B5  C38  C36  C34  120.08  3.000
 4B5  H37  C37  C38  120.09  3.000
 4B5  H37  C37  C35  119.80  3.000
 4B5  C38  C37  C35  120.11  3.000
 4B5  H38  C38  C37  120.27  3.000
 4B5  H38  C38  C36  120.15  3.000
 4B5  C37  C38  C36  119.58  3.000
 4B5  H25  N11  C12  116.67  3.000
 4B5  H25  N11  C10  118.15  3.000
 4B5  C12  N11  C10  124.06  3.000
 4B5  H13  C12  C27  109.76  3.000
 4B5  H13  C12  C13  110.44  3.000
 4B5  C27  C12  C13  107.75  3.000
 4B5  H13  C12  N11  107.73  3.000
 4B5  C13  C12  N11  108.62  3.000
 4B5  C27  C12  N11  112.55  3.000
 4B5  N14  C13  O26  122.81  3.000
 4B5  O26  C13  C12  121.34  3.000
 4B5  N14  C13  C12  115.76  3.000
 4B5  H31  C27  H30  106.37  3.000
 4B5  H31  C27  C28  109.40  3.000
 4B5  H30  C27  C28  109.30  3.000
 4B5  H31  C27  C12  108.30  3.000
 4B5  H30  C27  C12  108.17  3.000
 4B5  C28  C27  C12  114.95  3.000
 4B5  H7   C28  C29  108.49  3.000
 4B5  H7   C28  C30  107.76  3.000
 4B5  C29  C28  C30  110.40  3.000
 4B5  H7   C28  C27  108.04  3.000
 4B5  C30  C28  C27  109.64  3.000
 4B5  C29  C28  C27  112.38  3.000
 4B5  H3   C30  H2   107.69  3.000
 4B5  H3   C30  H1   107.71  3.000
 4B5  H2   C30  H1   107.51  3.000
 4B5  H3   C30  C28  111.66  3.000
 4B5  H2   C30  C28  111.07  3.000
 4B5  H1   C30  C28  111.01  3.000
 4B5  H6   C29  H5   107.27  3.000
 4B5  H6   C29  H4   107.62  3.000
 4B5  H5   C29  H4   108.13  3.000
 4B5  H6   C29  C28  110.72  3.000
 4B5  H5   C29  C28  112.13  3.000
 4B5  H4   C29  C28  110.79  3.000
 4B5  H26  N14  C15  119.14  3.000
 4B5  H26  N14  C13  119.16  3.000
 4B5  C15  N14  C13  121.09  3.000
 4B5  H12  C15  C19  108.66  3.000
 4B5  H12  C15  C16  109.50  3.000
 4B5  C19  C15  C16  108.94  3.000
 4B5  H12  C15  N14  109.30  3.000
 4B5  C16  C15  N14  110.10  3.000
 4B5  C19  C15  N14  110.31  3.000
 4B5  N17  C16  O18  124.08  3.000
 4B5  O18  C16  C15  121.49  3.000
 4B5  N17  C16  C15  114.36  3.000
 4B5  H23  C19  H22  106.63  3.000
 4B5  H23  C19  C20  109.67  3.000
 4B5  H22  C19  C20  110.74  3.000
 4B5  H23  C19  C15  108.09  3.000
 4B5  H22  C19  C15  109.13  3.000
 4B5  C20  C19  C15  112.39  3.000
 4B5  C21  C20  C22  118.57  3.000
 4B5  C21  C20  C19  121.35  3.000
 4B5  C22  C20  C19  120.06  3.000
 4B5  H8   C22  C24  119.59  3.000
 4B5  H8   C22  C20  119.55  3.000
 4B5  C24  C22  C20  120.86  3.000
 4B5  H11  C21  C23  119.34  3.000
 4B5  H11  C21  C20  119.87  3.000
 4B5  C23  C21  C20  120.79  3.000
 4B5  H10  C24  C25  120.15  3.000
 4B5  H10  C24  C22  119.77  3.000
 4B5  C25  C24  C22  120.08  3.000
 4B5  H9   C23  C25  120.12  3.000
 4B5  H9   C23  C21  119.75  3.000
 4B5  C25  C23  C21  120.13  3.000
 4B5  H29  C25  C23  120.20  3.000
 4B5  H29  C25  C24  120.23  3.000
 4B5  C23  C25  C24  119.57  3.000
 4B5  H28  N17  H27  117.22  3.000
 4B5  H28  N17  C16  120.67  3.000
 4B5  H27  N17  C16  122.09  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
 4B5  CONST_01  C46  C45  C43  C41     0.00   0.0  0
 4B5  CONST_02  C46  C44  C42  C41     0.00   0.0  0
 4B5  CONST_03  C45  C43  C41  C42     0.00   0.0  0
 4B5  CONST_04  C45  C46  C44  C42     0.00   0.0  0
 4B5  CONST_05  C44  C46  C45  C43     0.00   0.0  0
 4B5  CONST_06  C44  C42  C41  C43     0.00   0.0  0
 4B5  CONST_07  C38  C36  C34  C33     0.00   0.0  0
 4B5  CONST_08  C38  C37  C35  C33     0.00   0.0  0
 4B5  CONST_09  C37  C38  C36  C34     0.00   0.0  0
 4B5  CONST_10  C37  C35  C33  C34     0.00   0.0  0
 4B5  CONST_11  C36  C34  C33  C35     0.00   0.0  0
 4B5  CONST_12  C36  C38  C37  C35     0.00   0.0  0
 4B5  CONST_13  C25  C24  C22  C20     0.00   0.0  0
 4B5  CONST_14  C25  C23  C21  C20     0.00   0.0  0
 4B5  CONST_15  C23  C25  C24  C22     0.00   0.0  0
 4B5  CONST_16  C23  C21  C20  C22     0.00   0.0  0
 4B5  CONST_17  C24  C22  C20  C21     0.00   0.0  0
 4B5  CONST_18  C24  C25  C23  C21     0.00   0.0  0
 4B5  CONST_19  C45  C43  C41  C40   180.00   0.0  0
 4B5  CONST_20  C44  C42  C41  C40   180.00   0.0  0
 4B5  CONST_21  C36  C34  C33  C32   180.00   0.0  0
 4B5  CONST_22  C37  C35  C33  C32   180.00   0.0  0
 4B5  CONST_23  C24  C22  C20  C19   180.00   0.0  0
 4B5  CONST_24  C23  C21  C20  C19   180.00   0.0  0
 4B5  CONST_25  H45  C45  C43  C41   180.00   0.0  0
 4B5  CONST_26  H44  C44  C42  C41   180.00   0.0  0
 4B5  CONST_27  H43  C43  C41  C42   180.00   0.0  0
 4B5  CONST_28  H46  C46  C44  C42   180.00   0.0  0
 4B5  CONST_29  H42  C42  C41  C43   180.00   0.0  0
 4B5  CONST_30  H36  C36  C34  C33   180.00   0.0  0
 4B5  CONST_31  H37  C37  C35  C33   180.00   0.0  0
 4B5  CONST_32  H38  C38  C36  C34   180.00   0.0  0
 4B5  CONST_33  H35  C35  C33  C34   180.00   0.0  0
 4B5  CONST_34  H34  C34  C33  C35   180.00   0.0  0
 4B5  CONST_35  H10  C24  C22  C20   180.00   0.0  0
 4B5  CONST_36  H9   C23  C21  C20   180.00   0.0  0
 4B5  CONST_37  H29  C25  C24  C22   180.00   0.0  0
 4B5  CONST_38  H11  C21  C20  C22   180.00   0.0  0
 4B5  CONST_39  H8   C22  C20  C21   180.00   0.0  0
 4B5  CONST_40  C12  N11  C10  C09   180.00   0.0  0
 4B5  CONST_41  C12  N11  C10  O31     0.00   0.0  0
 4B5  CONST_42  C15  N14  C13  C12   180.00   0.0  0
 4B5  CONST_43  C15  N14  C13  O26     0.00   0.0  0
 4B5  CONST_44  H25  N11  C10  C09     0.00   0.0  0
 4B5  CONST_45  H26  N14  C13  C12     0.00   0.0  0
 4B5  CONST_46  H27  N17  C16  C15     0.00   0.0  0
 4B5  CONST_47  H28  N17  C16  C15   180.00   0.0  0
 4B5  Var_01    C43  C41  C40  C06   -82.19  30.0  2
 4B5  Var_02    C34  C33  C32  C09   -94.94  30.0  2
 4B5  Var_03    C22  C20  C19  C15   -80.16  30.0  3
 4B5  Var_04    C06  N05  C04  O47    14.75  30.0  2
 4B5  Var_05    C01  C02  O03  C04  -175.65  30.0  3
 4B5  Var_06    N05  C04  O03  C02   175.66  30.0  1
 4B5  Var_07    C29  C28  C27  C12   -64.47  30.0  1
 4B5  Var_08    H19  C01  C02  O03    61.77  30.0  3
 4B5  Var_09    H50  C49  C02  O03    53.25  30.0  3
 4B5  Var_10    H47  C48  C02  O03    73.36  30.0  3
 4B5  Var_11    H4   C29  C28  C27   -58.53  30.0  3
 4B5  Var_12    H1   C30  C28  C27    63.59  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
 4B5  chir_01  C06  C40  N05  C07  positiv
 4B5  chir_02  C07  O39  C06  C08  positiv
 4B5  chir_03  C09  C32  C10  C08  negativ
 4B5  chir_04  C12  N11  C13  C27  positiv
 4B5  chir_05  C15  N14  C19  C16  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
 4B5  plan-1  C40  0.020
 4B5  plan-1  C41  0.020
 4B5  plan-1  C42  0.020
 4B5  plan-1  C43  0.020
 4B5  plan-1  C44  0.020
 4B5  plan-1  C45  0.020
 4B5  plan-1  C46  0.020
 4B5  plan-1  H42  0.020
 4B5  plan-1  H43  0.020
 4B5  plan-1  H44  0.020
 4B5  plan-1  H45  0.020
 4B5  plan-1  H46  0.020
 4B5  plan-2  O47  0.020
 4B5  plan-2  C04  0.020
 4B5  plan-2  O03  0.020
 4B5  plan-2  N05  0.020
 4B5  plan-3  C32  0.020
 4B5  plan-3  C33  0.020
 4B5  plan-3  C34  0.020
 4B5  plan-3  C35  0.020
 4B5  plan-3  C36  0.020
 4B5  plan-3  C37  0.020
 4B5  plan-3  C38  0.020
 4B5  plan-3  H34  0.020
 4B5  plan-3  H35  0.020
 4B5  plan-3  H36  0.020
 4B5  plan-3  H37  0.020
 4B5  plan-3  H38  0.020
 4B5  plan-4  C19  0.020
 4B5  plan-4  C20  0.020
 4B5  plan-4  C22  0.020
 4B5  plan-4  C21  0.020
 4B5  plan-4  C24  0.020
 4B5  plan-4  C23  0.020
 4B5  plan-4  C25  0.020
 4B5  plan-4  H8   0.020
 4B5  plan-4  H11  0.020
 4B5  plan-4  H10  0.020
 4B5  plan-4  H9   0.020
 4B5  plan-4  H29  0.020
 4B5  plan-5  C09  0.020
 4B5  plan-5  C10  0.020
 4B5  plan-5  O31  0.020
 4B5  plan-5  N11  0.020
 4B5  plan-5  C12  0.020
 4B5  plan-5  H25  0.020
 4B5  plan-6  C12  0.020
 4B5  plan-6  C13  0.020
 4B5  plan-6  O26  0.020
 4B5  plan-6  N14  0.020
 4B5  plan-6  C15  0.020
 4B5  plan-6  H26  0.020
 4B5  plan-7  C15  0.020
 4B5  plan-7  C16  0.020
 4B5  plan-7  O18  0.020
 4B5  plan-7  N17  0.020
 4B5  plan-7  H27  0.020
 4B5  plan-7  H28  0.020

