# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 22:37:29 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
#
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
 5BF  5BF  (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide  ligand  82  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5BF
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
 5BF  C01  C  C1    0  -0.308   1.2197   2.7561   3.3076
 5BF  C02  C  C1    0  -0.310  -0.0401   2.1935   3.4532
 5BF  C03  C  C     0   0.100  -1.1205   2.6424   2.6967
 5BF  C04  C  CH2   0  -0.500  -2.4816   2.0150   2.8104
 5BF  C05  C  C1    0  -0.286  -0.9064   3.6871   1.8017
 5BF  C06  C  C1    0  -0.310   0.3469   4.2609   1.6512
 5BF  C07  C  C     0   0.327   1.4180   3.7930   2.4011
 5BF  O08  O  O2    0  -0.507   2.6456   4.3720   2.2641
 5BF  C09  C  CH2   0  -0.173   3.5892   3.6104   1.5123
 5BF  C10  C  CH2   0  -0.463   3.3453   3.6878   0.0142
 5BF  C11  C  CH2   0  -0.469   4.2421   2.7118  -0.7379
 5BF  C12  C  CH2   0  -0.175   4.0110   2.7824  -2.2396
 5BF  O13  O  O2    0  -0.506   4.6411   1.7121  -2.9436
 5BF  C14  C  C     0   0.328   4.1062   0.4829  -2.6905
 5BF  C15  C  C1    0  -0.316   2.8047   0.1684  -3.0714
 5BF  C16  C  C1    0  -0.285   2.2716  -1.0690  -2.7472
 5BF  C17  C  C1    0  -0.312   4.8756  -0.4669  -2.0325
 5BF  C18  C  C1    0  -0.307   4.3297  -1.7039  -1.7183
 5BF  C19  C  C     0   0.113   3.0142  -2.0165  -2.0454
 5BF  C20  C  CH2   0  -0.512   2.3798  -3.2892  -1.5570
 5BF  C21  C  CH2   0  -0.596   1.4839  -2.9765  -0.3620
 5BF  C22  C  C     0   0.355   0.8880  -4.1801   0.3242
 5BF  O23  O  O     0  -0.405   1.2765  -5.3124   0.1146
 5BF  C24  C  CR5   0   0.244  -0.1908  -3.9317   1.2793
 5BF  N25  N  NR15  0  -0.692  -0.7245  -2.7007   1.5052
 5BF  C26  C  CR15  0  -0.333  -0.8859  -4.8376   2.0680
 5BF  C27  C  CR15  0  -0.316  -1.8806  -4.1260   2.7490
 5BF  C28  C  CR5   0   0.189  -1.7576  -2.7987   2.3762
 5BF  C29  C  C     0   0.494  -2.6249  -1.6437   2.6587
 5BF  O30  O  O     0  -0.449  -3.8173  -1.7848   2.8655
 5BF  N31  N  NH1   0  -0.629  -2.0057  -0.4309   2.6209
 5BF  C32  C  CH1   0  -0.243  -2.6456   0.7090   2.0112
 5BF  C33  C  C     0   0.601  -2.0720   0.8505   0.5951
 5BF  O34  O  O     0  -0.463  -1.0177   0.3237   0.2798
 5BF  N35  N  NH1   0  -0.626  -2.7982   1.6106  -0.2377
 5BF  C36  C  CH1   0  -0.196  -2.4607   1.7796  -1.6221
 5BF  C37  C  C1    0   0.183  -2.6847   3.1963  -2.0792
 5BF  O38  O  O     0  -0.361  -3.0864   4.0876  -1.3780
 5BF  C39  C  CH2   0  -0.531  -3.2385   0.8075  -2.5365
 5BF  C40  C  CR6   0   0.150  -2.9679  -0.6226  -2.1648
 5BF  C41  C  CR16  0  -0.312  -3.7469  -1.2707  -1.2095
 5BF  C42  C  CR16  0  -0.232  -3.4488  -2.5665  -0.8090
 5BF  C43  C  CR16  0  -0.266  -2.3760  -3.2410  -1.3759
 5BF  C44  C  CR16  0  -0.254  -1.6031  -2.6096  -2.3423
 5BF  C45  C  CR16  0  -0.295  -1.8941  -1.3083  -2.7264
 5BF  H1   H  H     0   0.264   2.0451   2.3981   3.9114
 5BF  H2   H  H     0   0.252  -0.1799   1.4003   4.1787
 5BF  H3   H  HCH2  0   0.275  -2.7244   1.7919   3.8509
 5BF  H4   H  HCH2  0   0.264  -3.2359   2.7225   2.4611
 5BF  H5   H  H     0   0.246  -1.7293   4.0546   1.2010
 5BF  H6   H  H     0   0.261   0.4929   5.0754   0.9528
 5BF  H7   H  HCH2  0   0.238   4.5713   4.0165   1.7597
 5BF  H8   H  HCH2  0   0.214   3.5760   2.5645   1.8423
 5BF  H9   H  HCH2  0   0.231   2.3020   3.4377  -0.2006
 5BF  H10  H  HCH2  0   0.234   3.5053   4.7127  -0.3326
 5BF  H11  H  HCH2  0   0.235   5.2960   2.9002  -0.5144
 5BF  H12  H  HCH2  0   0.235   4.0205   1.7012  -0.3819
 5BF  H13  H  HCH2  0   0.212   2.9353   2.7920  -2.4498
 5BF  H14  H  HCH2  0   0.244   4.4294   3.7008  -2.6531
 5BF  H15  H  H     0   0.264   2.2022   0.8888  -3.6117
 5BF  H16  H  H     0   0.244   1.2501  -1.2910  -3.0365
 5BF  H17  H  H     0   0.261   5.8916  -0.2279  -1.7434
 5BF  H18  H  H     0   0.251   4.9321  -2.4255  -1.1789
 5BF  H19  H  HCH2  0   0.254   1.7876  -3.7575  -2.3472
 5BF  H20  H  HCH2  0   0.257   3.1519  -4.0054  -1.2740
 5BF  H21  H  HCH2  0   0.299   2.0487  -2.4143   0.3912
 5BF  H22  H  HCH2  0   0.261   0.6805  -2.3058  -0.6834
 5BF  H23  H  HNR5  0   0.420  -0.5236  -1.8642   0.9711
 5BF  H24  H  HCR5  0   0.267  -0.6853  -5.8950   2.1340
 5BF  H25  H  HCR5  0   0.266  -2.6044  -4.5214   3.4435
 5BF  H26  H  HNH1  0   0.394  -0.9999  -0.4376   2.5340
 5BF  H27  H  HCH1  0   0.296  -3.7140   0.4954   1.9533
 5BF  H28  H  HNH1  0   0.404  -3.6889   1.9660   0.0751
 5BF  H29  H  HCH1  0   0.307  -1.3915   1.5769  -1.7435
 5BF  H30  H  H     0   0.214  -2.4512   3.3600  -3.1451
 5BF  H31  H  HCH2  0   0.269  -4.3066   1.0268  -2.4615
 5BF  H32  H  HCH2  0   0.269  -2.9449   0.9914  -3.5724
 5BF  H33  H  HCR6  0   0.249  -4.5957  -0.7578  -0.7722
 5BF  H34  H  HCR6  0   0.251  -4.0579  -3.0511  -0.0571
 5BF  H35  H  HCR6  0   0.253  -2.1493  -4.2544  -1.0702
 5BF  H36  H  HCR6  0   0.256  -0.7729  -3.1347  -2.8002
 5BF  H37  H  HCR6  0   0.243  -1.2806  -0.8190  -3.4752

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
 5BF  C10  C09  single    1.520  0.020  1.520
 5BF  C10  C11  single    1.524  0.020  1.524
 5BF  O13  C12  single    1.428  0.020  1.428
 5BF  O13  C14  single    1.364  0.020  1.364
 5BF  C15  C16  aromatic  1.386  0.020  1.386
 5BF  C15  C14  aromatic  1.392  0.020  1.392
 5BF  C12  C11  single    1.521  0.020  1.521
 5BF  C16  C19  aromatic  1.394  0.020  1.394
 5BF  C14  C17  aromatic  1.388  0.020  1.388
 5BF  C09  O08  single    1.427  0.020  1.427
 5BF  O08  C07  single    1.364  0.020  1.364
 5BF  C19  C20  single    1.504  0.020  1.504
 5BF  C19  C18  aromatic  1.391  0.020  1.391
 5BF  C17  C18  aromatic  1.388  0.020  1.388
 5BF  C07  C01  aromatic  1.391  0.020  1.391
 5BF  C07  C06  aromatic  1.389  0.020  1.389
 5BF  C01  C02  aromatic  1.387  0.020  1.387
 5BF  C20  C21  single    1.526  0.020  1.526
 5BF  C21  C22  single    1.508  0.020  1.508
 5BF  C06  C05  aromatic  1.387  0.020  1.387
 5BF  C02  C03  aromatic  1.393  0.020  1.393
 5BF  C26  C27  aromatic  1.400  0.020  1.400
 5BF  C26  C24  aromatic  1.388  0.020  1.388
 5BF  C27  C28  aromatic  1.384  0.020  1.384
 5BF  C22  C24  single    1.462  0.020  1.462
 5BF  C22  O23  double    1.215  0.020  1.215
 5BF  C24  N25  aromatic  1.361  0.020  1.361
 5BF  C05  C03  aromatic  1.392  0.020  1.392
 5BF  C03  C04  single    1.503  0.020  1.503
 5BF  C28  N25  aromatic  1.355  0.020  1.355
 5BF  C28  C29  single    1.472  0.020  1.472
 5BF  C04  C32  single    1.540  0.020  1.540
 5BF  N31  C29  single    1.362  0.020  1.362
 5BF  N31  C32  single    1.442  0.020  1.442
 5BF  C29  O30  double    1.218  0.020  1.218
 5BF  C32  C33  single    1.534  0.020  1.534
 5BF  C33  O34  double    1.220  0.020  1.220
 5BF  C33  N35  single    1.341  0.020  1.341
 5BF  N35  C36  single    1.435  0.020  1.435
 5BF  C36  C37  single    1.505  0.020  1.505
 5BF  C36  C39  single    1.545  0.020  1.545
 5BF  C37  O38  double    1.203  0.020  1.203
 5BF  C39  C40  single    1.502  0.020  1.502
 5BF  C45  C40  aromatic  1.392  0.020  1.392
 5BF  C45  C44  aromatic  1.388  0.020  1.388
 5BF  C40  C41  aromatic  1.393  0.020  1.393
 5BF  C44  C43  aromatic  1.389  0.020  1.389
 5BF  C43  C42  aromatic  1.388  0.020  1.388
 5BF  C41  C42  aromatic  1.389  0.020  1.389
 5BF  C01  H1   single    0.930  0.020  1.080
 5BF  C02  H2   single    0.930  0.020  1.080
 5BF  C04  H3   single    0.970  0.020  1.090
 5BF  C04  H4   single    0.970  0.020  1.090
 5BF  C05  H5   single    0.930  0.020  1.080
 5BF  C06  H6   single    0.930  0.020  1.080
 5BF  C09  H7   single    0.970  0.020  1.090
 5BF  C09  H8   single    0.970  0.020  1.090
 5BF  C10  H9   single    0.970  0.020  1.090
 5BF  C10  H10  single    0.970  0.020  1.090
 5BF  C11  H11  single    0.970  0.020  1.090
 5BF  C11  H12  single    0.970  0.020  1.090
 5BF  C12  H13  single    0.970  0.020  1.090
 5BF  C12  H14  single    0.970  0.020  1.090
 5BF  C15  H15  single    0.930  0.020  1.080
 5BF  C16  H16  single    0.930  0.020  1.080
 5BF  C17  H17  single    0.930  0.020  1.080
 5BF  C18  H18  single    0.930  0.020  1.080
 5BF  C20  H19  single    0.970  0.020  1.090
 5BF  C20  H20  single    0.970  0.020  1.090
 5BF  C21  H21  single    0.970  0.020  1.090
 5BF  C21  H22  single    0.970  0.020  1.090
 5BF  N25  H23  single    0.860  0.020  1.020
 5BF  C26  H24  single    0.930  0.020  1.080
 5BF  C27  H25  single    0.930  0.020  1.080
 5BF  N31  H26  single    0.890  0.020  1.040
 5BF  C32  H27  single    0.970  0.020  1.090
 5BF  N35  H28  single    0.860  0.020  1.020
 5BF  C36  H29  single    0.970  0.020  1.090
 5BF  C37  H30  single    0.930  0.020  1.080
 5BF  C39  H31  single    0.970  0.020  1.090
 5BF  C39  H32  single    0.970  0.020  1.090
 5BF  C41  H33  single    0.930  0.020  1.080
 5BF  C42  H34  single    0.930  0.020  1.080
 5BF  C43  H35  single    0.930  0.020  1.080
 5BF  C44  H36  single    0.930  0.020  1.080
 5BF  C45  H37  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
 5BF  H1   C01  C07  120.05  3.000
 5BF  H1   C01  C02  119.95  3.000
 5BF  C07  C01  C02  120.00  3.000
 5BF  H2   C02  C03  119.95  3.000
 5BF  H2   C02  C01  118.95  3.000
 5BF  C03  C02  C01  121.10  3.000
 5BF  C05  C03  C04  120.08  3.000
 5BF  C04  C03  C02  121.78  3.000
 5BF  C05  C03  C02  118.14  3.000
 5BF  H4   C04  H3   106.49  3.000
 5BF  H4   C04  C32  108.07  3.000
 5BF  H3   C04  C32  107.32  3.000
 5BF  H4   C04  C03  109.32  3.000
 5BF  H3   C04  C03  111.03  3.000
 5BF  C32  C04  C03  114.28  3.000
 5BF  H5   C05  C06  119.09  3.000
 5BF  H5   C05  C03  119.62  3.000
 5BF  C06  C05  C03  121.28  3.000
 5BF  H6   C06  C07  119.85  3.000
 5BF  H6   C06  C05  120.21  3.000
 5BF  C07  C06  C05  119.94  3.000
 5BF  O08  C07  C06  119.79  3.000
 5BF  C06  C07  C01  119.53  3.000
 5BF  O08  C07  C01  120.66  3.000
 5BF  C09  O08  C07  114.93  3.000
 5BF  H8   C09  H7   107.31  3.000
 5BF  H8   C09  C10  110.07  3.000
 5BF  H7   C09  C10  110.43  3.000
 5BF  H8   C09  O08  110.03  3.000
 5BF  H7   C09  O08  106.09  3.000
 5BF  C10  C09  O08  112.71  3.000
 5BF  H10  C10  H9   106.94  3.000
 5BF  H10  C10  C11  110.95  3.000
 5BF  H9   C10  C11  108.54  3.000
 5BF  H10  C10  C09  109.68  3.000
 5BF  H9   C10  C09  109.57  3.000
 5BF  C11  C10  C09  111.06  3.000
 5BF  H12  C11  H11  106.72  3.000
 5BF  H12  C11  C12  109.47  3.000
 5BF  H11  C11  C12  109.89  3.000
 5BF  H12  C11  C10  108.16  3.000
 5BF  H11  C11  C10  110.85  3.000
 5BF  C12  C11  C10  111.60  3.000
 5BF  H14  C12  H13  107.24  3.000
 5BF  H14  C12  O13  105.96  3.000
 5BF  H13  C12  O13  110.19  3.000
 5BF  H14  C12  C11  110.80  3.000
 5BF  H13  C12  C11  109.81  3.000
 5BF  O13  C12  C11  112.65  3.000
 5BF  C14  O13  C12  114.26  3.000
 5BF  C17  C14  C15  119.56  3.000
 5BF  C17  C14  O13  119.15  3.000
 5BF  C15  C14  O13  121.29  3.000
 5BF  H15  C15  C16  119.77  3.000
 5BF  H15  C15  C14  120.41  3.000
 5BF  C16  C15  C14  119.83  3.000
 5BF  H16  C16  C19  119.80  3.000
 5BF  H16  C16  C15  118.86  3.000
 5BF  C19  C16  C15  121.33  3.000
 5BF  H17  C17  C18  120.34  3.000
 5BF  H17  C17  C14  119.70  3.000
 5BF  C18  C17  C14  119.94  3.000
 5BF  H18  C18  C19  119.54  3.000
 5BF  H18  C18  C17  119.17  3.000
 5BF  C19  C18  C17  121.26  3.000
 5BF  C20  C19  C18  120.85  3.000
 5BF  C18  C19  C16  118.01  3.000
 5BF  C20  C19  C16  120.95  3.000
 5BF  H20  C20  H19  106.85  3.000
 5BF  H20  C20  C21  110.31  3.000
 5BF  H19  C20  C21  109.62  3.000
 5BF  H20  C20  C19  109.97  3.000
 5BF  H19  C20  C19  110.88  3.000
 5BF  C21  C20  C19  109.19  3.000
 5BF  H22  C21  H21  105.40  3.000
 5BF  H22  C21  C22  109.42  3.000
 5BF  H21  C21  C22  107.47  3.000
 5BF  H22  C21  C20  109.06  3.000
 5BF  H21  C21  C20  109.91  3.000
 5BF  C22  C21  C20  115.14  3.000
 5BF  C24  C22  O23  120.45  3.000
 5BF  O23  C22  C21  122.60  3.000
 5BF  C24  C22  C21  116.95  3.000
 5BF  C26  C24  N25  107.45  3.000
 5BF  N25  C24  C22  123.47  3.000
 5BF  C26  C24  C22  129.05  3.000
 5BF  H23  N25  C28  123.38  3.000
 5BF  H23  N25  C24  125.60  3.000
 5BF  C28  N25  C24  109.89  3.000
 5BF  H24  C26  C27  126.93  3.000
 5BF  H24  C26  C24  125.57  3.000
 5BF  C27  C26  C24  107.49  3.000
 5BF  H25  C27  C28  125.79  3.000
 5BF  H25  C27  C26  127.16  3.000
 5BF  C28  C27  C26  107.05  3.000
 5BF  C29  C28  C27  130.42  3.000
 5BF  C29  C28  N25  121.06  3.000
 5BF  C27  C28  N25  108.08  3.000
 5BF  N31  C29  O30  123.55  3.000
 5BF  O30  C29  C28  121.23  3.000
 5BF  N31  C29  C28  115.18  3.000
 5BF  H26  N31  C32  114.26  3.000
 5BF  H26  N31  C29  116.70  3.000
 5BF  C32  N31  C29  120.91  3.000
 5BF  H27  C32  C33  109.58  3.000
 5BF  H27  C32  N31  107.58  3.000
 5BF  C33  C32  N31  107.29  3.000
 5BF  H27  C32  C04  107.33  3.000
 5BF  C33  C32  C04  111.16  3.000
 5BF  N31  C32  C04  113.81  3.000
 5BF  N35  C33  O34  123.52  3.000
 5BF  N35  C33  C32  115.02  3.000
 5BF  O34  C33  C32  121.45  3.000
 5BF  H28  N35  C36  117.73  3.000
 5BF  H28  N35  C33  119.03  3.000
 5BF  C36  N35  C33  122.58  3.000
 5BF  H29  C36  C39  108.03  3.000
 5BF  H29  C36  C37  106.61  3.000
 5BF  C39  C36  C37  109.73  3.000
 5BF  H29  C36  N35  108.35  3.000
 5BF  C39  C36  N35  112.25  3.000
 5BF  C37  C36  N35  111.64  3.000
 5BF  H30  C37  O38  121.59  3.000
 5BF  H30  C37  C36  113.67  3.000
 5BF  O38  C37  C36  124.74  3.000
 5BF  H32  C39  H31  107.10  3.000
 5BF  H32  C39  C40  110.27  3.000
 5BF  H31  C39  C40  110.49  3.000
 5BF  H32  C39  C36  108.67  3.000
 5BF  H31  C39  C36  108.97  3.000
 5BF  C40  C39  C36  111.22  3.000
 5BF  C45  C40  C41  118.62  3.000
 5BF  C41  C40  C39  120.79  3.000
 5BF  C45  C40  C39  120.53  3.000
 5BF  H33  C41  C42  119.56  3.000
 5BF  H33  C41  C40  119.65  3.000
 5BF  C42  C41  C40  120.79  3.000
 5BF  H34  C42  C43  120.07  3.000
 5BF  H34  C42  C41  119.83  3.000
 5BF  C43  C42  C41  120.11  3.000
 5BF  H35  C43  C44  120.35  3.000
 5BF  H35  C43  C42  120.10  3.000
 5BF  C44  C43  C42  119.55  3.000
 5BF  H36  C44  C45  119.87  3.000
 5BF  H36  C44  C43  119.99  3.000
 5BF  C45  C44  C43  120.13  3.000
 5BF  H37  C45  C44  119.70  3.000
 5BF  H37  C45  C40  119.51  3.000
 5BF  C44  C45  C40  120.79  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
 5BF  CONST_01  C05  C06  C07  C01     0.00   0.0  0
 5BF  CONST_02  C05  C03  C02  C01     0.00   0.0  0
 5BF  CONST_03  C06  C07  C01  C02     0.00   0.0  0
 5BF  CONST_04  C06  C05  C03  C02     0.00   0.0  0
 5BF  CONST_05  C07  C01  C02  C03     0.00   0.0  0
 5BF  CONST_06  C07  C06  C05  C03     0.00   0.0  0
 5BF  CONST_07  C19  C16  C15  C14     0.00   0.0  0
 5BF  CONST_08  C19  C18  C17  C14     0.00   0.0  0
 5BF  CONST_09  C18  C19  C16  C15     0.00   0.0  0
 5BF  CONST_10  C18  C17  C14  C15     0.00   0.0  0
 5BF  CONST_11  C17  C14  C15  C16     0.00   0.0  0
 5BF  CONST_12  C17  C18  C19  C16     0.00   0.0  0
 5BF  CONST_13  C28  C27  C26  C24     0.00   0.0  0
 5BF  CONST_14  C27  C28  N25  C24     0.00   0.0  0
 5BF  CONST_15  C27  C26  C24  N25     0.00   0.0  0
 5BF  CONST_16  C26  C27  C28  N25     0.00   0.0  0
 5BF  CONST_17  C28  N25  C24  C26     0.00   0.0  0
 5BF  CONST_18  C43  C44  C45  C40     0.00   0.0  0
 5BF  CONST_19  C43  C42  C41  C40     0.00   0.0  0
 5BF  CONST_20  C44  C45  C40  C41     0.00   0.0  0
 5BF  CONST_21  C44  C43  C42  C41     0.00   0.0  0
 5BF  CONST_22  C45  C44  C43  C42     0.00   0.0  0
 5BF  CONST_23  C45  C40  C41  C42     0.00   0.0  0
 5BF  CONST_25  C44  C45  C40  C39   180.00   0.0  0
 5BF  CONST_26  C42  C41  C40  C39   180.00   0.0  0
 5BF  CONST_28  H6   C06  C07  C01   180.00   0.0  0
 5BF  CONST_29  H5   C05  C03  C02   180.00   0.0  0
 5BF  CONST_30  H1   C01  C02  C03   180.00   0.0  0
 5BF  CONST_31  H2   C02  C03  C04     0.00   0.0  0
 5BF  CONST_32  H15  C15  C14  O13     0.00   0.0  0
 5BF  CONST_33  H17  C17  C14  O13     0.00   0.0  0
 5BF  CONST_34  H16  C16  C15  C14   180.00   0.0  0
 5BF  CONST_35  H18  C18  C17  C14   180.00   0.0  0
 5BF  CONST_36  H24  C26  C24  C22     0.00   0.0  0
 5BF  CONST_37  H23  N25  C24  C22     0.00   0.0  0
 5BF  CONST_38  H25  C27  C26  C24   180.00   0.0  0
 5BF  CONST_39  H36  C44  C45  C40   180.00   0.0  0
 5BF  CONST_40  H34  C42  C41  C40   180.00   0.0  0
 5BF  CONST_41  H37  C45  C40  C41   180.00   0.0  0
 5BF  CONST_42  H35  C43  C42  C41   180.00   0.0  0
 5BF  CONST_43  H33  C41  C42  C43   180.00   0.0  0
 5BF  CONST_44  H26  N31  C29  C28     0.00   0.0  0
 5BF  CONST_45  C36  N35  C33  C32   180.00   0.0  0
 5BF  CONST_46  H28  N35  C33  C32     0.00   0.0  0
 5BF  CONST_47  C36  N35  C33  O34     0.00   0.0  0
 5BF  Var_01    C32  C04  C03  C02   -80.68  30.0  1
 5BF  Var_02    C10  C09  O08  C07    77.12  30.0  1
 5BF  Var_03    C11  C10  C09  O08  -171.95  30.0  1
 5BF  Var_04    C12  C11  C10  C09  -179.82  30.0  1
 5BF  Var_05    O13  C12  C11  C10  -168.70  30.0  1
 5BF  Var_06    C15  C14  O13  C12    65.60  30.0  1
 5BF  Var_07    C21  C20  C19  C16   -73.74  30.0  1
 5BF  Var_08    C22  C21  C20  C19  -174.04  30.0  1
 5BF  Var_09    C24  C22  C21  C20  -167.25  30.0  1
 5BF  Var_10    C26  C24  C22  C21  -178.15  30.0  1
 5BF  Var_11    N31  C29  C28  N25   -33.23  30.0  1
 5BF  Var_12    C45  C40  C39  C36   -88.32  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
 5BF  chir_01  C32  C04  N31  C33  positiv
 5BF  chir_02  C36  N35  C37  C39  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
 5BF  plan-1  C22  0.020
 5BF  plan-1  C24  0.020
 5BF  plan-1  N25  0.020
 5BF  plan-1  C26  0.020
 5BF  plan-1  C27  0.020
 5BF  plan-1  C28  0.020
 5BF  plan-1  C29  0.020
 5BF  plan-1  H23  0.020
 5BF  plan-1  H24  0.020
 5BF  plan-1  H25  0.020
 5BF  plan-2  C36  0.020
 5BF  plan-2  C37  0.020
 5BF  plan-2  O38  0.020
 5BF  plan-2  H30  0.020
 5BF  plan-3  C01  0.020
 5BF  plan-3  C02  0.020
 5BF  plan-3  C03  0.020
 5BF  plan-3  C04  0.020
 5BF  plan-3  C05  0.020
 5BF  plan-3  C06  0.020
 5BF  plan-3  C07  0.020
 5BF  plan-3  O08  0.020
 5BF  plan-3  H1   0.020
 5BF  plan-3  H2   0.020
 5BF  plan-3  H5   0.020
 5BF  plan-3  H6   0.020
 5BF  plan-4  O13  0.020
 5BF  plan-4  C14  0.020
 5BF  plan-4  C15  0.020
 5BF  plan-4  C16  0.020
 5BF  plan-4  C17  0.020
 5BF  plan-4  C18  0.020
 5BF  plan-4  C19  0.020
 5BF  plan-4  C20  0.020
 5BF  plan-4  H15  0.020
 5BF  plan-4  H16  0.020
 5BF  plan-4  H17  0.020
 5BF  plan-4  H18  0.020
 5BF  plan-5  C39  0.020
 5BF  plan-5  C40  0.020
 5BF  plan-5  C41  0.020
 5BF  plan-5  C42  0.020
 5BF  plan-5  C43  0.020
 5BF  plan-5  C44  0.020
 5BF  plan-5  C45  0.020
 5BF  plan-5  H33  0.020
 5BF  plan-5  H34  0.020
 5BF  plan-5  H35  0.020
 5BF  plan-5  H36  0.020
 5BF  plan-5  H37  0.020
 5BF  plan-6  C28  0.020
 5BF  plan-6  C29  0.020
 5BF  plan-6  O30  0.020
 5BF  plan-6  N31  0.020
 5BF  plan-6  C32  0.020
 5BF  plan-6  H26  0.020
 5BF  plan-7  C32  0.020
 5BF  plan-7  C33  0.020
 5BF  plan-7  O34  0.020
 5BF  plan-7  N35  0.020
 5BF  plan-7  C36  0.020
 5BF  plan-7  H28  0.020
 5BF  plan-8  C21  0.020
 5BF  plan-8  C22  0.020
 5BF  plan-8  O23  0.020
 5BF  plan-8  C24  0.020

