# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:46:50 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: 1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cc(ccn1)c2cn(CCNc3c4CCCCc4nc5ccccc35)nn2)Nc6cccc7C(=O)N8CCCC[C@H]8c67
#
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
 FW8  FW8  1-[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]-3-[4-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]pyridin-2-yl]urea  ligand  81  46  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FW8
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
 FW8  OBT  O  O     0  -0.485  -10.5465  -2.3026   0.7894
 FW8  CBM  C  CR5   0   0.541   -9.4521  -1.7623   0.7726
 FW8  NBS  N  NR5   0  -0.496   -8.2881  -2.2703   1.2337
 FW8  CBR  C  CH2   0  -0.301   -8.0780  -3.6074   1.7354
 FW8  CBQ  C  CH2   0  -0.439   -7.0779  -4.3484   0.8546
 FW8  CBP  C  CH2   0  -0.454   -5.8104  -3.5223   0.6563
 FW8  CBO  C  CH2   0  -0.420   -6.1348  -2.1408   0.0937
 FW8  CBN  C  CR15  0  -0.106   -7.1343  -1.4199   1.0007
 FW8  CBG  C  CR56  0   0.104   -7.7657  -0.2010   0.3989
 FW8  CBH  C  CR56  0  -0.100   -9.1243  -0.4158   0.2500
 FW8  CBI  C  CR16  0  -0.321   -9.9616   0.5255  -0.3215
 FW8  CBJ  C  CR16  0  -0.267   -9.3859   1.7206  -0.7291
 FW8  CBK  C  CR16  0  -0.282   -8.0253   1.9637  -0.5602
 FW8  CBF  C  CR6   0   0.289   -7.1891   0.9999   0.0054
 FW8  NBE  N  NH1   0  -0.796   -5.8237   1.2102   0.2332
 FW8  CBC  C  C     0   0.712   -4.9595   1.7950  -0.6545
 FW8  OBL  O  O     0  -0.476   -5.3133   2.3169  -1.6903
 FW8  NBD  N  NH1   0  -0.780   -3.6517   1.7065  -0.2369
 FW8  CAY  C  CR6   0   0.530   -2.5545   2.2547  -0.8964
 FW8  CAX  C  CR16  0  -0.439   -1.3511   1.5515  -0.8676
 FW8  NBB  N  N     0  -0.424   -2.6938   3.4336  -1.4791
 FW8  CAZ  C  CR16  0  -0.054   -1.6263   3.9488  -2.0797
 FW8  CBA  C  CR16  0  -0.428   -0.3855   3.3437  -2.1086
 FW8  CAW  C  CR6   0   0.180   -0.2358   2.1069  -1.4784
 FW8  CAS  C  CR5   0   0.159    1.0403   1.4047  -1.4741
 FW8  CAR  C  CR15  0  -0.059    2.2636   1.7979  -1.9663
 FW8  NAV  N  N     0  -0.311    1.1924   0.1684  -0.9462
 FW8  NAU  N  N     0  -0.083    2.4115  -0.2069  -1.0860
 FW8  NAT  N  NR5   0  -0.267    3.0698   0.7619  -1.7034
 FW8  CAQ  C  CH2   0  -0.313    4.4933   0.6350  -1.9427
 FW8  CAP  C  CH2   0  -0.324    5.2852   0.8735  -0.6615
 FW8  NAO  N  NH1   0  -0.685    6.7089   0.7364  -0.9080
 FW8  CAG  C  CR6   0   0.360    7.5192   0.0274  -0.0366
 FW8  CAH  C  CR6   0   0.002    7.3100  -1.3253   0.1950
 FW8  CAM  C  CH2   0  -0.522    6.2319  -2.0811  -0.5388
 FW8  CAL  C  CH2   0  -0.440    6.4382  -3.5891  -0.5357
 FW8  CAK  C  CH2   0  -0.447    6.7277  -4.0689   0.8762
 FW8  CAJ  C  CH2   0  -0.500    8.0394  -3.4714   1.3576
 FW8  CAI  C  CR6   0   0.166    8.1868  -1.9956   1.0839
 FW8  NAN  N  N     0  -0.481    9.2008  -1.4175   1.6832
 FW8  CAE  C  CR66  0   0.156    9.4365  -0.1108   1.4524
 FW8  CAF  C  CR66  0   0.048    8.6182   0.6751   0.6064
 FW8  CAA  C  CR16  0  -0.336    8.9153   2.0508   0.4624
 FW8  CAB  C  CR16  0  -0.256    9.9892   2.6097   1.1017
 FW8  CAC  C  CR16  0  -0.265   10.8160   1.8201   1.9248
 FW8  CAD  C  CR16  0  -0.296   10.5414   0.4921   2.0997
 FW8  H1   H  HCH2  0   0.243   -7.6973  -3.5447   2.7598
 FW8  H2   H  HCH2  0   0.262   -9.0367  -4.1222   1.7745
 FW8  H3   H  HCH2  0   0.245   -6.8407  -5.3091   1.3152
 FW8  H4   H  HCH2  0   0.230   -7.5370  -4.5612  -0.1150
 FW8  H5   H  HCH2  0   0.225   -5.2874  -3.4171   1.6128
 FW8  H6   H  HCH2  0   0.249   -5.1256  -4.0397  -0.0177
 FW8  H7   H  HCH2  0   0.243   -5.2266  -1.5449  -0.0076
 FW8  H8   H  HCH2  0   0.236   -6.5724  -2.2375  -0.9044
 FW8  H9   H  HCR5  0   0.276   -6.6531  -1.1895   1.9606
 FW8  H10  H  HCR6  0   0.260  -11.0210   0.3404  -0.4411
 FW8  H11  H  HCR6  0   0.266  -10.0001   2.4930  -1.1728
 FW8  H12  H  HCR6  0   0.275   -7.6239   2.9201  -0.8602
 FW8  H13  H  HNH1  0   0.414   -5.4419   0.7836   1.0637
 FW8  H14  H  HNH1  0   0.417   -3.4318   1.0339   0.4820
 FW8  H15  H  HCR6  0   0.277   -1.2938   0.5867  -0.3809
 FW8  H16  H  HCR6  0   0.267   -1.7675   4.9109  -2.5587
 FW8  H17  H  HCR6  0   0.261    0.4366   3.8300  -2.6153
 FW8  H18  H  HCR5  0   0.316    2.6072   2.6915  -2.4590
 FW8  H19  H  HCH2  0   0.285    4.6837  -0.3621  -2.3366
 FW8  H20  H  HCH2  0   0.285    4.7663   1.3579  -2.7095
 FW8  H21  H  HCH2  0   0.272    5.0603   1.8723  -0.2756
 FW8  H22  H  HCH2  0   0.268    4.9687   0.1685   0.1048
 FW8  H23  H  HNH1  0   0.387    7.1147   1.6028  -1.2229
 FW8  H24  H  HCH2  0   0.241    5.2515  -1.8735  -0.0966
 FW8  H25  H  HCH2  0   0.253    6.1826  -1.7102  -1.5667
 FW8  H26  H  HCH2  0   0.240    5.5482  -4.0738  -0.9409
 FW8  H27  H  HCH2  0   0.224    7.2705  -3.8576  -1.1938
 FW8  H28  H  HCH2  0   0.224    5.9086  -3.7726   1.5389
 FW8  H29  H  HCH2  0   0.240    6.7849  -5.1580   0.9188
 FW8  H30  H  HCH2  0   0.254    8.1841  -3.6400   2.4268
 FW8  H31  H  HCH2  0   0.249    8.8708  -3.9819   0.8596
 FW8  H32  H  HCR6  0   0.245    8.2926   2.6922  -0.1474
 FW8  H33  H  HCR6  0   0.261   10.1993   3.6640   0.9807
 FW8  H34  H  HCR6  0   0.260   11.6640   2.2709   2.4236
 FW8  H35  H  HCR6  0   0.255   11.1584  -0.1289   2.7369

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
 FW8  CBP  CBQ  single    1.526  0.020  1.526
 FW8  CBP  CBO  single    1.527  0.020  1.527
 FW8  CBQ  CBR  single    1.525  0.020  1.525
 FW8  CBR  NBS  single    1.444  0.020  1.444
 FW8  CAZ  NBB  aromatic  1.329  0.020  1.329
 FW8  CAZ  CBA  aromatic  1.381  0.020  1.381
 FW8  NBB  CAY  aromatic  1.322  0.020  1.322
 FW8  CBO  CBN  single    1.530  0.020  1.530
 FW8  CBN  NBS  single    1.452  0.020  1.452
 FW8  CBN  CBG  single    1.499  0.020  1.499
 FW8  NBS  CBM  single    1.351  0.020  1.351
 FW8  CBA  CAW  aromatic  1.396  0.020  1.396
 FW8  NBD  CAY  single    1.393  0.020  1.393
 FW8  NBD  CBC  single    1.376  0.020  1.376
 FW8  CAY  CAX  aromatic  1.394  0.020  1.394
 FW8  NBE  CBC  single    1.370  0.020  1.370
 FW8  NBE  CBF  single    1.400  0.020  1.400
 FW8  CBM  OBT  double    1.221  0.020  1.221
 FW8  CBM  CBH  single    1.481  0.020  1.481
 FW8  CBG  CBF  aromatic  1.389  0.020  1.389
 FW8  CBG  CBH  aromatic  1.383  0.020  1.383
 FW8  CAW  CAX  aromatic  1.388  0.020  1.388
 FW8  CAW  CAS  single    1.457  0.020  1.457
 FW8  CBC  OBL  double    1.213  0.020  1.213
 FW8  CBF  CBK  aromatic  1.396  0.020  1.396
 FW8  CBH  CBI  aromatic  1.383  0.020  1.383
 FW8  CAS  NAV  aromatic  1.353  0.020  1.353
 FW8  CAS  CAR  aromatic  1.376  0.020  1.376
 FW8  NAV  NAU  aromatic  1.283  0.020  1.283
 FW8  CAD  CAC  aromatic  1.367  0.020  1.367
 FW8  CAD  CAE  aromatic  1.415  0.020  1.415
 FW8  CAC  CAB  aromatic  1.409  0.020  1.409
 FW8  CBK  CBJ  aromatic  1.392  0.020  1.392
 FW8  CBI  CBJ  aromatic  1.388  0.020  1.388
 FW8  CAR  NAT  aromatic  1.339  0.020  1.339
 FW8  NAN  CAE  aromatic  1.348  0.020  1.348
 FW8  NAN  CAI  aromatic  1.312  0.020  1.312
 FW8  NAU  NAT  aromatic  1.324  0.020  1.324
 FW8  CAE  CAF  aromatic  1.415  0.020  1.415
 FW8  CAJ  CAI  single    1.508  0.020  1.508
 FW8  CAJ  CAK  single    1.520  0.020  1.520
 FW8  CAB  CAA  aromatic  1.369  0.020  1.369
 FW8  NAT  CAQ  single    1.449  0.020  1.449
 FW8  CAI  CAH  aromatic  1.417  0.020  1.417
 FW8  CAK  CAL  single    1.519  0.020  1.519
 FW8  CAF  CAA  aromatic  1.415  0.020  1.415
 FW8  CAF  CAG  aromatic  1.429  0.020  1.429
 FW8  CAH  CAG  aromatic  1.388  0.020  1.388
 FW8  CAH  CAM  single    1.507  0.020  1.507
 FW8  CAG  NAO  single    1.385  0.020  1.385
 FW8  CAQ  CAP  single    1.525  0.020  1.525
 FW8  CAM  CAL  single    1.522  0.020  1.522
 FW8  CAP  NAO  single    1.451  0.020  1.451
 FW8  CBR  H1   single    0.970  0.020  1.090
 FW8  CBR  H2   single    0.970  0.020  1.090
 FW8  CBQ  H3   single    0.970  0.020  1.090
 FW8  CBQ  H4   single    0.970  0.020  1.090
 FW8  CBP  H5   single    0.970  0.020  1.090
 FW8  CBP  H6   single    0.970  0.020  1.090
 FW8  CBO  H7   single    0.970  0.020  1.090
 FW8  CBO  H8   single    0.970  0.020  1.090
 FW8  CBN  H9   single    0.970  0.020  1.090
 FW8  CBI  H10  single    0.930  0.020  1.080
 FW8  CBJ  H11  single    0.930  0.020  1.080
 FW8  CBK  H12  single    0.930  0.020  1.080
 FW8  NBE  H13  single    0.860  0.020  1.020
 FW8  NBD  H14  single    0.860  0.020  1.020
 FW8  CAX  H15  single    0.930  0.020  1.080
 FW8  CAZ  H16  single    0.930  0.020  1.080
 FW8  CBA  H17  single    0.930  0.020  1.080
 FW8  CAR  H18  single    0.930  0.020  1.080
 FW8  CAQ  H19  single    0.970  0.020  1.090
 FW8  CAQ  H20  single    0.970  0.020  1.090
 FW8  CAP  H21  single    0.970  0.020  1.090
 FW8  CAP  H22  single    0.970  0.020  1.090
 FW8  NAO  H23  single    0.890  0.020  1.040
 FW8  CAM  H24  single    0.970  0.020  1.090
 FW8  CAM  H25  single    0.970  0.020  1.090
 FW8  CAL  H26  single    0.970  0.020  1.090
 FW8  CAL  H27  single    0.970  0.020  1.090
 FW8  CAK  H28  single    0.970  0.020  1.090
 FW8  CAK  H29  single    0.970  0.020  1.090
 FW8  CAJ  H30  single    0.970  0.020  1.090
 FW8  CAJ  H31  single    0.970  0.020  1.090
 FW8  CAA  H32  single    0.930  0.020  1.080
 FW8  CAB  H33  single    0.930  0.020  1.080
 FW8  CAC  H34  single    0.930  0.020  1.080
 FW8  CAD  H35  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
 FW8  CBH  CBM  NBS  105.76  3.000
 FW8  CBH  CBM  OBT  127.28  3.000
 FW8  NBS  CBM  OBT  126.96  3.000
 FW8  CBN  NBS  CBR  118.85  3.000
 FW8  CBN  NBS  CBM  114.18  3.000
 FW8  CBR  NBS  CBM  126.32  3.000
 FW8  H2   CBR  H1   107.44  3.000
 FW8  H2   CBR  CBQ  111.62  3.000
 FW8  H1   CBR  CBQ  109.89  3.000
 FW8  H2   CBR  NBS  108.80  3.000
 FW8  H1   CBR  NBS  108.84  3.000
 FW8  CBQ  CBR  NBS  110.17  3.000
 FW8  H4   CBQ  H3   107.10  3.000
 FW8  H4   CBQ  CBP  109.81  3.000
 FW8  H3   CBQ  CBP  110.54  3.000
 FW8  H4   CBQ  CBR  109.35  3.000
 FW8  H3   CBQ  CBR  109.05  3.000
 FW8  CBP  CBQ  CBR  110.91  3.000
 FW8  H6   CBP  H5   106.58  3.000
 FW8  H6   CBP  CBO  109.56  3.000
 FW8  H5   CBP  CBO  109.66  3.000
 FW8  H6   CBP  CBQ  110.17  3.000
 FW8  H5   CBP  CBQ  109.58  3.000
 FW8  CBO  CBP  CBQ  111.18  3.000
 FW8  H8   CBO  H7   107.25  3.000
 FW8  H8   CBO  CBN  108.73  3.000
 FW8  H7   CBO  CBN  109.96  3.000
 FW8  H8   CBO  CBP  109.95  3.000
 FW8  H7   CBO  CBP  110.59  3.000
 FW8  CBN  CBO  CBP  110.29  3.000
 FW8  H9   CBN  CBG  111.40  3.000
 FW8  H9   CBN  CBO  109.31  3.000
 FW8  CBG  CBN  CBO  114.86  3.000
 FW8  H9   CBN  NBS  109.32  3.000
 FW8  CBG  CBN  NBS  101.88  3.000
 FW8  CBO  CBN  NBS  109.77  3.000
 FW8  CBF  CBG  CBH  120.76  3.000
 FW8  CBH  CBG  CBN  109.31  3.000
 FW8  CBF  CBG  CBN  129.94  3.000
 FW8  CBI  CBH  CBG  122.22  3.000
 FW8  CBI  CBH  CBM  129.08  3.000
 FW8  CBG  CBH  CBM  108.70  3.000
 FW8  H10  CBI  CBJ  121.40  3.000
 FW8  H10  CBI  CBH  121.46  3.000
 FW8  CBJ  CBI  CBH  117.14  3.000
 FW8  H11  CBJ  CBK  118.67  3.000
 FW8  H11  CBJ  CBI  119.98  3.000
 FW8  CBK  CBJ  CBI  121.34  3.000
 FW8  H12  CBK  CBF  120.10  3.000
 FW8  H12  CBK  CBJ  118.96  3.000
 FW8  CBF  CBK  CBJ  120.93  3.000
 FW8  NBE  CBF  CBK  123.12  3.000
 FW8  CBK  CBF  CBG  117.59  3.000
 FW8  NBE  CBF  CBG  119.25  3.000
 FW8  H13  NBE  CBC  118.37  3.000
 FW8  H13  NBE  CBF  116.07  3.000
 FW8  CBC  NBE  CBF  125.02  3.000
 FW8  NBD  CBC  OBL  124.36  3.000
 FW8  OBL  CBC  NBE  123.58  3.000
 FW8  NBD  CBC  NBE  112.06  3.000
 FW8  H14  NBD  CAY  115.36  3.000
 FW8  H14  NBD  CBC  117.80  3.000
 FW8  CAY  NBD  CBC  125.45  3.000
 FW8  NBB  CAY  CAX  123.35  3.000
 FW8  CAX  CAY  NBD  118.15  3.000
 FW8  NBB  CAY  NBD  118.46  3.000
 FW8  H15  CAX  CAW  120.81  3.000
 FW8  H15  CAX  CAY  120.32  3.000
 FW8  CAW  CAX  CAY  118.87  3.000
 FW8  CAZ  NBB  CAY  117.40  3.000
 FW8  H16  CAZ  CBA  119.79  3.000
 FW8  H16  CAZ  NBB  116.05  3.000
 FW8  CBA  CAZ  NBB  124.16  3.000
 FW8  H17  CBA  CAW  121.90  3.000
 FW8  H17  CBA  CAZ  119.73  3.000
 FW8  CAW  CBA  CAZ  118.37  3.000
 FW8  CAS  CAW  CBA  121.49  3.000
 FW8  CAS  CAW  CAX  120.66  3.000
 FW8  CBA  CAW  CAX  117.84  3.000
 FW8  NAV  CAS  CAR  107.50  3.000
 FW8  CAR  CAS  CAW  129.80  3.000
 FW8  NAV  CAS  CAW  122.70  3.000
 FW8  H18  CAR  NAT  122.67  3.000
 FW8  H18  CAR  CAS  133.20  3.000
 FW8  NAT  CAR  CAS  104.13  3.000
 FW8  NAU  NAV  CAS  109.36  3.000
 FW8  NAT  NAU  NAV  108.01  3.000
 FW8  CAQ  NAT  NAU  120.09  3.000
 FW8  CAQ  NAT  CAR  128.82  3.000
 FW8  NAU  NAT  CAR  111.00  3.000
 FW8  H20  CAQ  H19  108.03  3.000
 FW8  H20  CAQ  CAP  110.96  3.000
 FW8  H19  CAQ  CAP  110.87  3.000
 FW8  H20  CAQ  NAT  107.73  3.000
 FW8  H19  CAQ  NAT  108.16  3.000
 FW8  CAP  CAQ  NAT  110.96  3.000
 FW8  H22  CAP  H21  106.45  3.000
 FW8  H22  CAP  NAO  110.10  3.000
 FW8  H21  CAP  NAO  110.35  3.000
 FW8  H22  CAP  CAQ  109.83  3.000
 FW8  H21  CAP  CAQ  109.41  3.000
 FW8  NAO  CAP  CAQ  110.60  3.000
 FW8  H23  NAO  CAG  113.66  3.000
 FW8  H23  NAO  CAP  111.54  3.000
 FW8  CAG  NAO  CAP  121.02  3.000
 FW8  CAF  CAG  CAH  118.86  3.000
 FW8  CAH  CAG  NAO  121.04  3.000
 FW8  CAF  CAG  NAO  120.07  3.000
 FW8  CAI  CAH  CAM  120.71  3.000
 FW8  CAM  CAH  CAG  121.01  3.000
 FW8  CAI  CAH  CAG  118.18  3.000
 FW8  H25  CAM  H24  105.94  3.000
 FW8  H25  CAM  CAL  110.12  3.000
 FW8  H24  CAM  CAL  107.95  3.000
 FW8  H25  CAM  CAH  108.64  3.000
 FW8  H24  CAM  CAH  110.40  3.000
 FW8  CAL  CAM  CAH  113.51  3.000
 FW8  H27  CAL  H26  106.73  3.000
 FW8  H27  CAL  CAK  109.66  3.000
 FW8  H26  CAL  CAK  111.11  3.000
 FW8  H27  CAL  CAM  110.18  3.000
 FW8  H26  CAL  CAM  109.19  3.000
 FW8  CAK  CAL  CAM  109.92  3.000
 FW8  H29  CAK  H28  106.60  3.000
 FW8  H29  CAK  CAJ  109.56  3.000
 FW8  H28  CAK  CAJ  110.35  3.000
 FW8  H29  CAK  CAL  111.19  3.000
 FW8  H28  CAK  CAL  109.55  3.000
 FW8  CAJ  CAK  CAL  109.56  3.000
 FW8  H31  CAJ  H30  105.82  3.000
 FW8  H31  CAJ  CAI  107.42  3.000
 FW8  H30  CAJ  CAI  108.41  3.000
 FW8  H31  CAJ  CAK  109.14  3.000
 FW8  H30  CAJ  CAK  111.34  3.000
 FW8  CAI  CAJ  CAK  114.31  3.000
 FW8  NAN  CAI  CAJ  115.08  3.000
 FW8  CAJ  CAI  CAH  121.08  3.000
 FW8  NAN  CAI  CAH  123.80  3.000
 FW8  CAE  NAN  CAI  118.96  3.000
 FW8  CAD  CAE  CAF  119.22  3.000
 FW8  CAF  CAE  NAN  122.66  3.000
 FW8  CAD  CAE  NAN  118.11  3.000
 FW8  CAA  CAF  CAE  118.64  3.000
 FW8  CAA  CAF  CAG  123.82  3.000
 FW8  CAE  CAF  CAG  117.52  3.000
 FW8  H32  CAA  CAB  118.20  3.000
 FW8  H32  CAA  CAF  120.86  3.000
 FW8  CAB  CAA  CAF  120.94  3.000
 FW8  H33  CAB  CAC  119.84  3.000
 FW8  H33  CAB  CAA  119.87  3.000
 FW8  CAC  CAB  CAA  120.29  3.000
 FW8  H34  CAC  CAD  120.20  3.000
 FW8  H34  CAC  CAB  119.72  3.000
 FW8  CAD  CAC  CAB  120.08  3.000
 FW8  H35  CAD  CAC  121.19  3.000
 FW8  H35  CAD  CAE  118.01  3.000
 FW8  CAC  CAD  CAE  120.80  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
 FW8  CONST_01  CBJ  CBK  CBF  CBG     0.00   0.0  0
 FW8  CONST_02  CBJ  CBI  CBH  CBG     0.00   0.0  0
 FW8  CONST_03  CBK  CBF  CBG  CBH     0.00   0.0  0
 FW8  CONST_04  CBK  CBJ  CBI  CBH     0.00   0.0  0
 FW8  CONST_05  CBF  CBG  CBH  CBI     0.00   0.0  0
 FW8  CONST_06  CBF  CBK  CBJ  CBI     0.00   0.0  0
 FW8  CONST_07  CBA  CAZ  NBB  CAY     0.00   0.0  0
 FW8  CONST_08  CBA  CAW  CAX  CAY     0.00   0.0  0
 FW8  CONST_09  CAS  CAW  CAX  CAY   180.00   0.0  0
 FW8  CONST_10  CAZ  NBB  CAY  CAX     0.00   0.0  0
 FW8  CONST_11  CAZ  CBA  CAW  CAX     0.00   0.0  0
 FW8  CONST_12  NAV  CAS  CAW  CAX     0.00   0.0  0
 FW8  CONST_13  CAR  CAS  CAW  CAX   180.00   0.0  0
 FW8  CONST_14  CAW  CBA  CAZ  NBB     0.00   0.0  0
 FW8  CONST_15  CAW  CAX  CAY  NBB     0.00   0.0  0
 FW8  CONST_16  CAS  CAW  CBA  CAZ   180.00   0.0  0
 FW8  CONST_17  NAV  CAS  CAW  CBA   180.00   0.0  0
 FW8  CONST_18  CAR  CAS  CAW  CBA     0.00   0.0  0
 FW8  CONST_19  NAU  NAV  CAS  CAW   180.00   0.0  0
 FW8  CONST_20  NAT  CAR  CAS  CAW   180.00   0.0  0
 FW8  CONST_21  NAT  NAU  NAV  CAS     0.00   0.0  0
 FW8  CONST_22  NAU  NAT  CAR  CAS     0.00   0.0  0
 FW8  CONST_23  NAU  NAV  CAS  CAR     0.00   0.0  0
 FW8  CONST_24  NAV  NAU  NAT  CAR     0.00   0.0  0
 FW8  CONST_25  NAT  CAR  CAS  NAV     0.00   0.0  0
 FW8  CONST_26  CAD  CAE  CAF  CAG   180.00   0.0  0
 FW8  CONST_27  NAN  CAE  CAF  CAG     0.00   0.0  0
 FW8  CONST_28  CAB  CAA  CAF  CAG   180.00   0.0  0
 FW8  CONST_29  NAN  CAI  CAH  CAG     0.00   0.0  0
 FW8  CONST_30  CAE  NAN  CAI  CAH     0.00   0.0  0
 FW8  CONST_31  CAE  CAF  CAG  CAH     0.00   0.0  0
 FW8  CONST_32  CAA  CAF  CAG  CAH   180.00   0.0  0
 FW8  CONST_33  CAD  CAE  NAN  CAI   180.00   0.0  0
 FW8  CONST_34  CAF  CAE  NAN  CAI     0.00   0.0  0
 FW8  CONST_35  CAF  CAG  CAH  CAI     0.00   0.0  0
 FW8  CONST_36  CAC  CAD  CAE  NAN   180.00   0.0  0
 FW8  CONST_37  CAA  CAF  CAE  NAN   180.00   0.0  0
 FW8  CONST_38  CAB  CAC  CAD  CAE     0.00   0.0  0
 FW8  CONST_39  CAB  CAA  CAF  CAE     0.00   0.0  0
 FW8  CONST_40  CAC  CAD  CAE  CAF     0.00   0.0  0
 FW8  CONST_41  CAC  CAB  CAA  CAF     0.00   0.0  0
 FW8  CONST_42  CAD  CAC  CAB  CAA     0.00   0.0  0
 FW8  CONST_43  CAD  CAE  CAF  CAA     0.00   0.0  0
 FW8  CONST_44  CBH  CBM  NBS  CBR   180.00   0.0  0
 FW8  CONST_45  CBH  CBM  NBS  CBN     0.00   0.0  0
 FW8  CONST_46  NBE  CBF  CBG  CBN     0.00   0.0  0
 FW8  CONST_47  NBE  CBF  CBG  CBH   180.00   0.0  0
 FW8  CONST_48  NBE  CBF  CBK  CBJ   180.00   0.0  0
 FW8  CONST_49  CAZ  NBB  CAY  NBD   180.00   0.0  0
 FW8  CONST_50  CAW  CAX  CAY  NBD   180.00   0.0  0
 FW8  CONST_51  CAQ  NAT  CAR  CAS   180.00   0.0  0
 FW8  CONST_52  CAQ  NAT  NAU  NAV   180.00   0.0  0
 FW8  CONST_53  CAE  CAF  CAG  NAO   180.00   0.0  0
 FW8  CONST_54  CAA  CAF  CAG  NAO     0.00   0.0  0
 FW8  CONST_55  CAI  CAH  CAG  NAO   180.00   0.0  0
 FW8  CONST_56  CAM  CAH  CAG  NAO     0.00   0.0  0
 FW8  CONST_57  CBR  NBS  CBM  OBT     0.00   0.0  0
 FW8  CONST_58  CBN  NBS  CBM  OBT   180.00   0.0  0
 FW8  CONST_59  H10  CBI  CBH  CBM     0.00   0.0  0
 FW8  CONST_60  H12  CBK  CBF  CBG   180.00   0.0  0
 FW8  CONST_61  H11  CBJ  CBI  CBH   180.00   0.0  0
 FW8  CONST_62  H16  CAZ  NBB  CAY   180.00   0.0  0
 FW8  CONST_63  H17  CBA  CAW  CAX   180.00   0.0  0
 FW8  CONST_64  H15  CAX  CAY  NBB   180.00   0.0  0
 FW8  CONST_65  H18  CAR  CAS  CAW     0.00   0.0  0
 FW8  CONST_66  H32  CAA  CAF  CAG     0.00   0.0  0
 FW8  CONST_67  H35  CAD  CAE  NAN     0.00   0.0  0
 FW8  CONST_68  H34  CAC  CAD  CAE   180.00   0.0  0
 FW8  CONST_69  H33  CAB  CAA  CAF   180.00   0.0  0
 FW8  CONST_79  OBL  CBC  NBE  CBF     0.00   0.0  0
 FW8  CONST_80  CAY  NBD  CBC  OBL     0.00   0.0  0
 FW8  CONST_81  NBD  CBC  NBE  CBF   180.00   0.0  0
 FW8  CONST_82  CAY  NBD  CBC  NBE   180.00   0.0  0
 FW8  Var_01    CBQ  CBR  NBS  CBM   117.26  30.0  1
 FW8  Var_02    CBP  CBQ  CBR  NBS    51.26  30.0  1
 FW8  Var_03    CBO  CBP  CBQ  CBR   -55.35  30.0  1
 FW8  Var_04    CBN  CBO  CBP  CBQ    55.94  30.0  1
 FW8  Var_05    CAL  CAM  CAH  CAG   160.27  30.0  1
 FW8  Var_06    CAK  CAJ  CAI  CAH   -13.41  30.0  1
 FW8  Var_07    CAK  CAL  CAM  CAH    48.94  30.0  1
 FW8  Var_08    CAJ  CAK  CAL  CAM   -64.17  30.0  1
 FW8  Var_09    CAI  CAJ  CAK  CAL    45.96  30.0  1
 FW8  Var_10    CAP  CAQ  NAT  CAR   100.48  30.0  2
 FW8  Var_11    NAO  CAP  CAQ  NAT   179.64  30.0  3
 FW8  Var_12    CAG  NAO  CAP  CAQ  -135.38  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
 FW8  chir_01  CBN  CBO  NBS  CBG  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
 FW8  plan-1  CAW  0.020
 FW8  plan-1  CAS  0.020
 FW8  plan-1  CAR  0.020
 FW8  plan-1  NAV  0.020
 FW8  plan-1  NAU  0.020
 FW8  plan-1  NAT  0.020
 FW8  plan-1  CAQ  0.020
 FW8  plan-1  H18  0.020
 FW8  plan-2  CAP  0.020
 FW8  plan-2  NAO  0.020
 FW8  plan-2  CAG  0.020
 FW8  plan-2  H23  0.020
 FW8  plan-3  OBT  0.020
 FW8  plan-3  CBM  0.020
 FW8  plan-3  NBS  0.020
 FW8  plan-3  CBR  0.020
 FW8  plan-3  CBN  0.020
 FW8  plan-3  CBG  0.020
 FW8  plan-3  CBH  0.020
 FW8  plan-3  CBI  0.020
 FW8  plan-3  CBJ  0.020
 FW8  plan-3  CBK  0.020
 FW8  plan-3  CBF  0.020
 FW8  plan-3  NBE  0.020
 FW8  plan-3  H10  0.020
 FW8  plan-3  H11  0.020
 FW8  plan-3  H12  0.020
 FW8  plan-4  NBD  0.020
 FW8  plan-4  CAY  0.020
 FW8  plan-4  CAX  0.020
 FW8  plan-4  NBB  0.020
 FW8  plan-4  CAZ  0.020
 FW8  plan-4  CBA  0.020
 FW8  plan-4  CAW  0.020
 FW8  plan-4  CAS  0.020
 FW8  plan-4  H15  0.020
 FW8  plan-4  H16  0.020
 FW8  plan-4  H17  0.020
 FW8  plan-5  NAO  0.020
 FW8  plan-5  CAG  0.020
 FW8  plan-5  CAH  0.020
 FW8  plan-5  CAM  0.020
 FW8  plan-5  CAJ  0.020
 FW8  plan-5  CAI  0.020
 FW8  plan-5  NAN  0.020
 FW8  plan-5  CAE  0.020
 FW8  plan-5  CAF  0.020
 FW8  plan-5  CAA  0.020
 FW8  plan-5  CAB  0.020
 FW8  plan-5  CAC  0.020
 FW8  plan-5  CAD  0.020
 FW8  plan-5  H32  0.020
 FW8  plan-5  H33  0.020
 FW8  plan-5  H34  0.020
 FW8  plan-5  H35  0.020
 FW8  plan-6  CBF  0.020
 FW8  plan-6  NBE  0.020
 FW8  plan-6  CBC  0.020
 FW8  plan-6  OBL  0.020
 FW8  plan-6  NBD  0.020
 FW8  plan-6  CAY  0.020
 FW8  plan-6  H13  0.020
 FW8  plan-6  H14  0.020

