# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:13:01 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(=O)Nc2ccc3O[C@@H](CN(C)Cc4ccc5OCOc5c4)[C@@H](C)CN([C@@H](C)CO)C(=O)c3c2)cc1
#
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
 F8Z  F8Z  1-[(2~{R},3~{S})-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2~{S})-1-oxidanylpropan-2-yl]-3,4-dihydro-2~{H}-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea  ligand  81  43  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F8Z
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
 F8Z  CBQ  C  CH3   0  -0.436  10.8321  -0.5631  -0.4812
 F8Z  OBP  O  O2    0  -0.473   9.7780  -0.9159   0.3907
 F8Z  CBM  C  CR6   0   0.369   8.5909  -0.2924   0.2432
 F8Z  CBN  C  CR16  0  -0.340   7.5690  -0.6831   1.1097
 F8Z  CBO  C  CR16  0  -0.276   6.3162  -0.1029   1.0411
 F8Z  CBL  C  CR16  0  -0.375   8.3306   0.6997  -0.6964
 F8Z  CBK  C  CR16  0  -0.313   7.0633   1.2636  -0.7752
 F8Z  CBJ  C  CR6   0   0.332   6.0427   0.8743   0.0825
 F8Z  NBH  N  NH1   0  -0.781   4.7977   1.5159  -0.0143
 F8Z  CBG  C  C     0   0.709   3.5863   0.8901   0.0864
 F8Z  OBI  O  O     0  -0.499   3.4583  -0.2928   0.3479
 F8Z  NAS  N  NH1   0  -0.789   2.5338   1.7393  -0.1325
 F8Z  CAK  C  CR6   0   0.380   1.1766   1.4122  -0.0463
 F8Z  CAL  C  CR16  0  -0.381   0.2949   2.4153   0.3430
 F8Z  CAJ  C  CR16  0  -0.294   0.6643   0.1530  -0.3674
 F8Z  CAI  C  CR16  0  -0.325  -0.6982  -0.0754  -0.2881
 F8Z  CAA  C  CR6   0   0.322  -1.5754   0.9376   0.0805
 F8Z  OAH  O  O2    0  -0.491  -2.9087   0.6978   0.1620
 F8Z  CAB  C  CR6   0  -0.133  -1.0786   2.1998   0.3786
 F8Z  CAC  C  C     0   0.551  -1.9413   3.3148   0.8962
 F8Z  OAT  O  O     0  -0.486  -1.6200   3.8183   1.9627
 F8Z  NAD  N  NT    0  -0.447  -3.0036   3.7102   0.1654
 F8Z  CAU  C  CH1   0  -0.144  -3.8276   4.8626   0.5760
 F8Z  CAV  C  CH3   0  -0.669  -4.2460   4.9015   2.0408
 F8Z  CAW  C  CH2   0  -0.124  -3.2509   6.1797   0.0759
 F8Z  OAX  O  OH1   0  -0.655  -2.0611   6.5104   0.7448
 F8Z  CAE  C  CH2   0  -0.358  -3.2832   3.2146  -1.1802
 F8Z  CAF  C  CH1   0  -0.205  -4.2908   2.0533  -1.2913
 F8Z  CAN  C  CH3   0  -0.698  -5.5176   2.2362  -0.4055
 F8Z  CAG  C  CH1   0   0.015  -3.5930   0.7117  -1.0954
 F8Z  CAM  C  CH2   0  -0.290  -4.5175  -0.4938  -1.1376
 F8Z  NAO  N  NT    0  -0.406  -3.7751  -1.7371  -1.1954
 F8Z  CAP  C  CH3   0  -0.532  -3.2674  -2.0237  -2.5197
 F8Z  CAQ  C  CH2   0  -0.329  -4.5115  -2.8608  -0.6501
 F8Z  CAR  C  CR6   0   0.071  -3.6184  -4.0448  -0.3874
 F8Z  CAY  C  CR16  0  -0.368  -2.4716  -3.8672   0.4060
 F8Z  CAZ  C  CR56  0   0.312  -1.6854  -4.9664   0.6296
 F8Z  OBD  O  O     0  -0.488  -0.5533  -5.0628   1.3722
 F8Z  CBE  C  CH2   0   0.067  -0.0169  -6.3496   1.0990
 F8Z  OBF  O  O     0  -0.487  -1.0570  -7.1123   0.5036
 F8Z  CBA  C  CR56  0   0.284  -1.9917  -6.2135   0.1021
 F8Z  CBB  C  CR16  0  -0.332  -3.1038  -6.4124  -0.6739
 F8Z  CBC  C  CR16  0  -0.327  -3.9149  -5.2930  -0.9113
 F8Z  H1   H  HCH3  0   0.227  11.1233   0.4853  -0.3713
 F8Z  H2   H  HCH3  0   0.259  11.6795  -1.1890  -0.2121
 F8Z  H3   H  HCH3  0   0.227  10.5764  -0.7481  -1.5281
 F8Z  H4   H  HCR6  0   0.264   7.7641  -1.4436   1.8556
 F8Z  H5   H  HCR6  0   0.266   5.5591  -0.4117   1.7462
 F8Z  H6   H  HCR6  0   0.280   9.0901   1.0445  -1.3842
 F8Z  H7   H  HCR6  0   0.269   6.8770   2.0248  -1.5233
 F8Z  H8   H  HNH1  0   0.407   4.8164   2.4395  -0.4185
 F8Z  H9   H  HNH1  0   0.410   2.7342   2.7269  -0.1792
 F8Z  H10  H  HCR6  0   0.271   0.6853   3.3896   0.6129
 F8Z  H11  H  HCR6  0   0.274   1.3135  -0.6484  -0.6829
 F8Z  H12  H  HCR6  0   0.277  -1.0997  -1.0533  -0.5264
 F8Z  H13  H  HCH1  0   0.260  -4.7534   4.7524   0.0106
 F8Z  H14  H  HCH3  0   0.232  -4.5834   3.9215   2.3786
 F8Z  H15  H  HCH3  0   0.245  -3.4598   5.2425   2.7052
 F8Z  H16  H  HCH3  0   0.227  -5.0902   5.5869   2.1319
 F8Z  H17  H  HCH2  0   0.202  -3.0911   6.1010  -1.0083
 F8Z  H18  H  HCH2  0   0.198  -4.0260   6.9448   0.2205
 F8Z  H19  H  HOH1  0   0.453  -1.7284   7.3262   0.3598
 F8Z  H20  H  HCH2  0   0.273  -3.6764   4.0577  -1.7507
 F8Z  H21  H  HCH2  0   0.268  -2.3514   2.9434  -1.6797
 F8Z  H22  H  HCH1  0   0.244  -4.6250   2.0637  -2.3350
 F8Z  H23  H  HCH3  0   0.240  -5.9979   3.1965  -0.5928
 F8Z  H24  H  HCH3  0   0.249  -6.2674   1.4706  -0.6042
 F8Z  H25  H  HCH3  0   0.232  -5.2656   2.1877   0.6543
 F8Z  H26  H  HCH1  0   0.238  -2.8532   0.6116  -1.8984
 F8Z  H27  H  HCH2  0   0.243  -5.1305  -0.4955  -0.2331
 F8Z  H28  H  HCH2  0   0.208  -5.2145  -0.3811  -1.9847
 F8Z  H30  H  HCH3  0   0.235  -2.6574  -1.1990  -2.8883
 F8Z  H31  H  HCH3  0   0.242  -2.6276  -2.9055  -2.4949
 F8Z  H32  H  HCH3  0   0.200  -4.0667  -2.2034  -3.2559
 F8Z  H33  H  HCH2  0   0.250  -4.9609  -2.5398   0.2940
 F8Z  H34  H  HCH2  0   0.211  -5.3471  -3.1741  -1.2985
 F8Z  H35  H  HCR6  0   0.262  -2.2267  -2.8952   0.8148
 F8Z  H36  H  HCH2  0   0.230   0.8249  -6.2610   0.4027
 F8Z  H37  H  HCH2  0   0.246   0.3031  -6.8214   2.0272
 F8Z  H38  H  HCR6  0   0.270  -3.3459  -7.3813  -1.0891
 F8Z  H39  H  HCR6  0   0.250  -4.7939  -5.4102  -1.5330

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
 F8Z  CBB  CBA  aromatic  1.371  0.020  1.371
 F8Z  CBB  CBC  aromatic  1.403  0.020  1.403
 F8Z  OBF  CBA  single    1.357  0.020  1.357
 F8Z  OBF  CBE  single    1.421  0.020  1.421
 F8Z  CBA  CAZ  aromatic  1.388  0.020  1.388
 F8Z  CBC  CAR  aromatic  1.386  0.020  1.386
 F8Z  CBE  OBD  single    1.421  0.020  1.421
 F8Z  CAZ  OBD  single    1.357  0.020  1.357
 F8Z  CAZ  CAY  aromatic  1.370  0.020  1.370
 F8Z  CAR  CAY  aromatic  1.406  0.020  1.406
 F8Z  CAR  CAQ  single    1.506  0.020  1.506
 F8Z  CAQ  NAO  single    1.450  0.020  1.450
 F8Z  NAO  CAM  single    1.449  0.020  1.449
 F8Z  NAO  CAP  single    1.447  0.020  1.447
 F8Z  CAM  CAG  single    1.520  0.020  1.520
 F8Z  CAN  CAF  single    1.524  0.020  1.524
 F8Z  OAH  CAG  single    1.432  0.020  1.432
 F8Z  OAH  CAA  single    1.357  0.020  1.357
 F8Z  CAG  CAF  single    1.525  0.020  1.525
 F8Z  CAF  CAE  single    1.542  0.020  1.542
 F8Z  CAI  CAA  aromatic  1.390  0.020  1.390
 F8Z  CAI  CAJ  aromatic  1.384  0.020  1.384
 F8Z  CAA  CAB  aromatic  1.389  0.020  1.389
 F8Z  CAJ  CAK  aromatic  1.397  0.020  1.397
 F8Z  CAE  NAD  single    1.461  0.020  1.461
 F8Z  CAB  CAC  single    1.502  0.020  1.502
 F8Z  CAB  CAL  aromatic  1.391  0.020  1.391
 F8Z  CAV  CAU  single    1.524  0.020  1.524
 F8Z  NAD  CAC  single    1.349  0.020  1.349
 F8Z  NAD  CAU  single    1.475  0.020  1.475
 F8Z  CAK  CAL  aromatic  1.391  0.020  1.391
 F8Z  CAK  NAS  single    1.399  0.020  1.399
 F8Z  CAC  OAT  double    1.222  0.020  1.222
 F8Z  CAU  CAW  single    1.522  0.020  1.522
 F8Z  NAS  CBG  single    1.370  0.020  1.370
 F8Z  CAW  OAX  single    1.404  0.020  1.404
 F8Z  CBG  OBI  double    1.218  0.020  1.218
 F8Z  CBG  NBH  single    1.367  0.020  1.367
 F8Z  NBH  CBJ  single    1.404  0.020  1.404
 F8Z  CBJ  CBK  aromatic  1.389  0.020  1.389
 F8Z  CBJ  CBO  aromatic  1.396  0.020  1.396
 F8Z  CBK  CBL  aromatic  1.389  0.020  1.389
 F8Z  CBO  CBN  aromatic  1.382  0.020  1.382
 F8Z  CBL  CBM  aromatic  1.391  0.020  1.391
 F8Z  CBN  CBM  aromatic  1.396  0.020  1.396
 F8Z  CBM  OBP  single    1.349  0.020  1.349
 F8Z  OBP  CBQ  single    1.413  0.020  1.413
 F8Z  CBQ  H1   single    0.970  0.020  1.090
 F8Z  CBQ  H2   single    0.970  0.020  1.090
 F8Z  CBQ  H3   single    0.970  0.020  1.090
 F8Z  CBN  H4   single    0.930  0.020  1.080
 F8Z  CBO  H5   single    0.930  0.020  1.080
 F8Z  CBL  H6   single    0.930  0.020  1.080
 F8Z  CBK  H7   single    0.930  0.020  1.080
 F8Z  NBH  H8   single    0.860  0.020  1.020
 F8Z  NAS  H9   single    0.860  0.020  1.020
 F8Z  CAL  H10  single    0.930  0.020  1.080
 F8Z  CAJ  H11  single    0.930  0.020  1.080
 F8Z  CAI  H12  single    0.930  0.020  1.080
 F8Z  CAU  H13  single    0.970  0.020  1.090
 F8Z  CAV  H14  single    0.970  0.020  1.090
 F8Z  CAV  H15  single    0.970  0.020  1.090
 F8Z  CAV  H16  single    0.970  0.020  1.090
 F8Z  CAW  H17  single    0.970  0.020  1.090
 F8Z  CAW  H18  single    0.970  0.020  1.090
 F8Z  OAX  H19  single    0.850  0.020  0.980
 F8Z  CAE  H20  single    0.970  0.020  1.090
 F8Z  CAE  H21  single    0.970  0.020  1.090
 F8Z  CAF  H22  single    0.970  0.020  1.090
 F8Z  CAN  H23  single    0.970  0.020  1.090
 F8Z  CAN  H24  single    0.970  0.020  1.090
 F8Z  CAN  H25  single    0.970  0.020  1.090
 F8Z  CAG  H26  single    0.970  0.020  1.090
 F8Z  CAM  H27  single    0.970  0.020  1.090
 F8Z  CAM  H28  single    0.970  0.020  1.090
 F8Z  CAP  H30  single    0.970  0.020  1.090
 F8Z  CAP  H31  single    0.970  0.020  1.090
 F8Z  CAP  H32  single    0.970  0.020  1.090
 F8Z  CAQ  H33  single    0.970  0.020  1.090
 F8Z  CAQ  H34  single    0.970  0.020  1.090
 F8Z  CAY  H35  single    0.930  0.020  1.080
 F8Z  CBE  H36  single    0.970  0.020  1.090
 F8Z  CBE  H37  single    0.970  0.020  1.090
 F8Z  CBB  H38  single    0.930  0.020  1.080
 F8Z  CBC  H39  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
 F8Z  H3   CBQ  H2   108.77  3.000
 F8Z  H3   CBQ  H1   108.70  3.000
 F8Z  H2   CBQ  H1   108.63  3.000
 F8Z  H3   CBQ  OBP  111.97  3.000
 F8Z  H2   CBQ  OBP  106.56  3.000
 F8Z  H1   CBQ  OBP  112.09  3.000
 F8Z  CBM  OBP  CBQ  118.28  3.000
 F8Z  CBL  CBM  CBN  118.82  3.000
 F8Z  CBN  CBM  OBP  116.56  3.000
 F8Z  CBL  CBM  OBP  124.62  3.000
 F8Z  H4   CBN  CBO  119.49  3.000
 F8Z  H4   CBN  CBM  119.49  3.000
 F8Z  CBO  CBN  CBM  121.02  3.000
 F8Z  H5   CBO  CBJ  120.75  3.000
 F8Z  H5   CBO  CBN  118.89  3.000
 F8Z  CBJ  CBO  CBN  120.36  3.000
 F8Z  H6   CBL  CBK  118.38  3.000
 F8Z  H6   CBL  CBM  121.72  3.000
 F8Z  CBK  CBL  CBM  119.90  3.000
 F8Z  H7   CBK  CBJ  119.80  3.000
 F8Z  H7   CBK  CBL  118.76  3.000
 F8Z  CBJ  CBK  CBL  121.43  3.000
 F8Z  NBH  CBJ  CBK  118.75  3.000
 F8Z  CBK  CBJ  CBO  118.45  3.000
 F8Z  NBH  CBJ  CBO  122.75  3.000
 F8Z  H8   NBH  CBG  117.72  3.000
 F8Z  H8   NBH  CBJ  115.45  3.000
 F8Z  CBG  NBH  CBJ  124.85  3.000
 F8Z  NAS  CBG  OBI  123.74  3.000
 F8Z  OBI  CBG  NBH  123.60  3.000
 F8Z  NAS  CBG  NBH  112.66  3.000
 F8Z  H9   NAS  CAK  115.12  3.000
 F8Z  H9   NAS  CBG  117.49  3.000
 F8Z  CAK  NAS  CBG  126.21  3.000
 F8Z  CAJ  CAK  CAL  118.81  3.000
 F8Z  CAL  CAK  NAS  117.62  3.000
 F8Z  CAJ  CAK  NAS  123.54  3.000
 F8Z  H10  CAL  CAB  119.25  3.000
 F8Z  H10  CAL  CAK  119.32  3.000
 F8Z  CAB  CAL  CAK  121.43  3.000
 F8Z  H11  CAJ  CAI  119.13  3.000
 F8Z  H11  CAJ  CAK  121.09  3.000
 F8Z  CAI  CAJ  CAK  119.79  3.000
 F8Z  H12  CAI  CAA  118.83  3.000
 F8Z  H12  CAI  CAJ  120.08  3.000
 F8Z  CAA  CAI  CAJ  121.09  3.000
 F8Z  CAB  CAA  OAH  119.94  3.000
 F8Z  CAB  CAA  CAI  119.57  3.000
 F8Z  OAH  CAA  CAI  120.48  3.000
 F8Z  CAG  OAH  CAA  114.53  3.000
 F8Z  CAC  CAB  CAA  122.90  3.000
 F8Z  CAC  CAB  CAL  117.46  3.000
 F8Z  CAA  CAB  CAL  119.25  3.000
 F8Z  NAD  CAC  OAT  123.99  3.000
 F8Z  OAT  CAC  CAB  117.10  3.000
 F8Z  NAD  CAC  CAB  118.91  3.000
 F8Z  CAE  NAD  CAU  114.49  3.000
 F8Z  CAU  NAD  CAC  121.22  3.000
 F8Z  CAE  NAD  CAC  123.39  3.000
 F8Z  H13  CAU  CAW  103.82  3.000
 F8Z  H13  CAU  CAV  105.54  3.000
 F8Z  CAW  CAU  CAV  113.43  3.000
 F8Z  H13  CAU  NAD  104.54  3.000
 F8Z  CAW  CAU  NAD  111.89  3.000
 F8Z  CAV  CAU  NAD  116.16  3.000
 F8Z  H16  CAV  H15  108.20  3.000
 F8Z  H16  CAV  H14  107.42  3.000
 F8Z  H15  CAV  H14  108.50  3.000
 F8Z  H16  CAV  CAU  107.98  3.000
 F8Z  H15  CAV  CAU  113.45  3.000
 F8Z  H14  CAV  CAU  111.09  3.000
 F8Z  H18  CAW  H17  106.40  3.000
 F8Z  H18  CAW  OAX  111.78  3.000
 F8Z  H17  CAW  OAX  111.33  3.000
 F8Z  H18  CAW  CAU  106.98  3.000
 F8Z  H17  CAW  CAU  108.50  3.000
 F8Z  OAX  CAW  CAU  111.61  3.000
 F8Z  H19  OAX  CAW  107.60  3.000
 F8Z  H21  CAE  H20  105.09  3.000
 F8Z  H21  CAE  CAF  109.75  3.000
 F8Z  H20  CAE  CAF  107.99  3.000
 F8Z  H21  CAE  NAD  110.02  3.000
 F8Z  H20  CAE  NAD  106.76  3.000
 F8Z  CAF  CAE  NAD  116.56  3.000
 F8Z  H22  CAF  CAG  105.68  3.000
 F8Z  H22  CAF  CAN  107.87  3.000
 F8Z  CAG  CAF  CAN  113.53  3.000
 F8Z  H22  CAF  CAE  105.12  3.000
 F8Z  CAG  CAF  CAE  110.76  3.000
 F8Z  CAN  CAF  CAE  113.19  3.000
 F8Z  H25  CAN  H24  107.75  3.000
 F8Z  H25  CAN  H23  107.94  3.000
 F8Z  H24  CAN  H23  106.53  3.000
 F8Z  H25  CAN  CAF  111.93  3.000
 F8Z  H24  CAN  CAF  111.32  3.000
 F8Z  H23  CAN  CAF  111.13  3.000
 F8Z  H26  CAG  CAM  108.53  3.000
 F8Z  H26  CAG  CAF  107.16  3.000
 F8Z  CAM  CAG  CAF  114.58  3.000
 F8Z  H26  CAG  OAH  108.65  3.000
 F8Z  CAF  CAG  OAH  109.88  3.000
 F8Z  CAM  CAG  OAH  107.91  3.000
 F8Z  H28  CAM  H27  106.35  3.000
 F8Z  H28  CAM  NAO  112.38  3.000
 F8Z  H27  CAM  NAO  108.60  3.000
 F8Z  H28  CAM  CAG  108.95  3.000
 F8Z  H27  CAM  CAG  108.64  3.000
 F8Z  NAO  CAM  CAG  111.71  3.000
 F8Z  CAQ  NAO  CAP  111.65  3.000
 F8Z  CAP  NAO  CAM  112.72  3.000
 F8Z  CAQ  NAO  CAM  112.94  3.000
 F8Z  H32  CAP  H31  108.01  3.000
 F8Z  H32  CAP  H30  107.67  3.000
 F8Z  H31  CAP  H30  106.94  3.000
 F8Z  H32  CAP  NAO  112.92  3.000
 F8Z  H31  CAP  NAO  110.21  3.000
 F8Z  H30  CAP  NAO  110.86  3.000
 F8Z  H34  CAQ  H33  106.23  3.000
 F8Z  H34  CAQ  CAR  109.17  3.000
 F8Z  H33  CAQ  CAR  108.89  3.000
 F8Z  H34  CAQ  NAO  112.56  3.000
 F8Z  H33  CAQ  NAO  107.81  3.000
 F8Z  CAR  CAQ  NAO  111.94  3.000
 F8Z  CBC  CAR  CAY  120.12  3.000
 F8Z  CAY  CAR  CAQ  118.87  3.000
 F8Z  CBC  CAR  CAQ  121.02  3.000
 F8Z  H35  CAY  CAZ  121.94  3.000
 F8Z  H35  CAY  CAR  120.74  3.000
 F8Z  CAZ  CAY  CAR  117.32  3.000
 F8Z  CBA  CAZ  OBD  109.15  3.000
 F8Z  OBD  CAZ  CAY  128.69  3.000
 F8Z  CBA  CAZ  CAY  122.15  3.000
 F8Z  CBE  OBD  CAZ  105.91  3.000
 F8Z  H37  CBE  H36  110.53  3.000
 F8Z  H37  CBE  OBF  109.86  3.000
 F8Z  H36  CBE  OBF  109.85  3.000
 F8Z  H37  CBE  OBD  109.84  3.000
 F8Z  H36  CBE  OBD  109.81  3.000
 F8Z  OBF  CBE  OBD  106.88  3.000
 F8Z  CBA  OBF  CBE  105.82  3.000
 F8Z  CBB  CBA  OBF  129.06  3.000
 F8Z  OBF  CBA  CAZ  109.29  3.000
 F8Z  CBB  CBA  CAZ  121.63  3.000
 F8Z  H38  CBB  CBC  121.36  3.000
 F8Z  H38  CBB  CBA  121.94  3.000
 F8Z  CBC  CBB  CBA  116.70  3.000
 F8Z  H39  CBC  CBB  118.70  3.000
 F8Z  H39  CBC  CAR  119.22  3.000
 F8Z  CBB  CBC  CAR  122.08  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
 F8Z  CONST_01  CBJ  CBK  CBL  CBM     0.00   0.0  0
 F8Z  CONST_02  CBJ  CBO  CBN  CBM     0.00   0.0  0
 F8Z  CONST_03  CBK  CBJ  CBO  CBN     0.00   0.0  0
 F8Z  CONST_04  CBK  CBL  CBM  CBN     0.00   0.0  0
 F8Z  CONST_05  CBL  CBK  CBJ  CBO     0.00   0.0  0
 F8Z  CONST_06  CBL  CBM  CBN  CBO     0.00   0.0  0
 F8Z  CONST_07  CAA  CAI  CAJ  CAK     0.00   0.0  0
 F8Z  CONST_08  CAI  CAJ  CAK  CAL     0.00   0.0  0
 F8Z  CONST_09  CAB  CAL  CAK  CAJ     0.00   0.0  0
 F8Z  CONST_10  CBA  CBB  CBC  CAR     0.00   0.0  0
 F8Z  CONST_11  CBA  CAZ  CAY  CAR     0.00   0.0  0
 F8Z  CONST_12  CBB  CBA  CAZ  CAY     0.00   0.0  0
 F8Z  CONST_13  CBB  CBC  CAR  CAY     0.00   0.0  0
 F8Z  CONST_14  CBC  CBB  CBA  CAZ     0.00   0.0  0
 F8Z  CONST_15  CBC  CAR  CAY  CAZ     0.00   0.0  0
 F8Z  CONST_16  CBK  CBL  CBM  OBP   180.00   0.0  0
 F8Z  CONST_17  CBO  CBN  CBM  OBP   180.00   0.0  0
 F8Z  CONST_18  NBH  CBJ  CBO  CBN   180.00   0.0  0
 F8Z  CONST_19  NBH  CBJ  CBK  CBL   180.00   0.0  0
 F8Z  CONST_20  CAI  CAJ  CAK  NAS   180.00   0.0  0
 F8Z  CONST_21  CAB  CAL  CAK  NAS   180.00   0.0  0
 F8Z  CONST_22  CBB  CBC  CAR  CAQ   180.00   0.0  0
 F8Z  CONST_23  CAZ  CAY  CAR  CAQ   180.00   0.0  0
 F8Z  CONST_24  H7   CBK  CBL  CBM   180.00   0.0  0
 F8Z  CONST_25  H5   CBO  CBN  CBM   180.00   0.0  0
 F8Z  CONST_26  H6   CBL  CBM  CBN   180.00   0.0  0
 F8Z  CONST_27  H4   CBN  CBM  CBL   180.00   0.0  0
 F8Z  CONST_28  H12  CAI  CAJ  CAK   180.00   0.0  0
 F8Z  CONST_29  H11  CAJ  CAK  CAL   180.00   0.0  0
 F8Z  CONST_30  H10  CAL  CAK  CAJ   180.00   0.0  0
 F8Z  CONST_31  H38  CBB  CBC  CAR   180.00   0.0  0
 F8Z  CONST_32  H39  CBC  CAR  CAY   180.00   0.0  0
 F8Z  CONST_33  H35  CAY  CAZ  OBD     0.00   0.0  0
 F8Z  CONST_40  OBI  CBG  NBH  CBJ     0.00   0.0  0
 F8Z  CONST_41  CAK  NAS  CBG  OBI     0.00   0.0  0
 F8Z  CONST_42  NAS  CBG  NBH  CBJ   180.00   0.0  0
 F8Z  CONST_43  CAK  NAS  CBG  NBH   180.00   0.0  0
 F8Z  Var_01    OBF  CBE  OBD  CAZ   -16.70  30.0  1
 F8Z  Var_02    CBB  CBA  OBF  CBE   170.81  30.0  1
 F8Z  Var_03    CBA  CAZ  OBD  CBE    10.47  30.0  1
 F8Z  Var_04    CBL  CBM  OBP  CBQ    -1.25  30.0  2
 F8Z  Var_05    CBC  CAR  CAQ  NAO  -126.42  30.0  2
 F8Z  Var_06    CAQ  NAO  CAM  CAG   154.01  30.0  1
 F8Z  Var_07    CAR  CAQ  NAO  CAM  -165.12  30.0  1
 F8Z  Var_08    H1   CBQ  OBP  CBM    62.57  30.0  3
 F8Z  Var_09    H30  CAP  NAO  CAM    55.65  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
 F8Z  chir_01  CAU  CAV  NAD  CAW  positiv
 F8Z  chir_02  CAF  CAN  CAG  CAE  positiv
 F8Z  chir_03  CAG  OAH  CAF  CAM  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
 F8Z  plan-1  OBP  0.020
 F8Z  plan-1  CBM  0.020
 F8Z  plan-1  CBN  0.020
 F8Z  plan-1  CBO  0.020
 F8Z  plan-1  CBL  0.020
 F8Z  plan-1  CBK  0.020
 F8Z  plan-1  CBJ  0.020
 F8Z  plan-1  NBH  0.020
 F8Z  plan-1  H4   0.020
 F8Z  plan-1  H5   0.020
 F8Z  plan-1  H6   0.020
 F8Z  plan-1  H7   0.020
 F8Z  plan-2  CAB  0.020
 F8Z  plan-2  CAC  0.020
 F8Z  plan-2  OAT  0.020
 F8Z  plan-2  NAD  0.020
 F8Z  plan-2  CAU  0.020
 F8Z  plan-2  CAE  0.020
 F8Z  plan-3  CAQ  0.020
 F8Z  plan-3  CAR  0.020
 F8Z  plan-3  CAY  0.020
 F8Z  plan-3  CAZ  0.020
 F8Z  plan-3  OBD  0.020
 F8Z  plan-3  OBF  0.020
 F8Z  plan-3  CBA  0.020
 F8Z  plan-3  CBB  0.020
 F8Z  plan-3  CBC  0.020
 F8Z  plan-3  H35  0.020
 F8Z  plan-3  H38  0.020
 F8Z  plan-3  H39  0.020
 F8Z  plan-4  NAS  0.020
 F8Z  plan-4  CAK  0.020
 F8Z  plan-4  CAL  0.020
 F8Z  plan-4  CAJ  0.020
 F8Z  plan-4  CAI  0.020
 F8Z  plan-4  CAA  0.020
 F8Z  plan-4  OAH  0.020
 F8Z  plan-4  CAB  0.020
 F8Z  plan-4  CAC  0.020
 F8Z  plan-4  H10  0.020
 F8Z  plan-4  H11  0.020
 F8Z  plan-4  H12  0.020
 F8Z  plan-5  CBJ  0.020
 F8Z  plan-5  NBH  0.020
 F8Z  plan-5  CBG  0.020
 F8Z  plan-5  OBI  0.020
 F8Z  plan-5  NAS  0.020
 F8Z  plan-5  CAK  0.020
 F8Z  plan-5  H8   0.020
 F8Z  plan-5  H9   0.020

