# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:41:41 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: "[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[C@H]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[C@@H]8CCCC[C@H]68)nn5
#
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
 FJN  FJN  "[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium"  ligand  95  50  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJN
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
 FJN  CAA  C  CH2   0  -0.447   -8.5923  -0.6442   2.2637
 FJN  CAB  C  CH2   0  -0.431   -9.5747   0.4825   2.5713
 FJN  CAC  C  CH2   0  -0.437  -10.9834   0.1498   2.0959
 FJN  CAD  C  CH2   0  -0.441  -10.9853  -0.2729   0.6318
 FJN  CAE  C  CR16  0  -0.066   -9.9886  -1.3966   0.3771
 FJN  CAF  C  CR16  0  -0.367   -8.5719  -0.9388   0.7516
 FJN  CAG  C  CR6   0   0.444   -7.5680  -1.9834   0.3424
 FJN  CAH  C  CR66  0  -0.085   -7.9520  -2.9660  -0.5675
 FJN  CAI  C  CR66  0   0.158   -9.1955  -2.7408  -1.3036
 FJN  CAJ  C  CR16  0  -0.307   -9.3482  -3.4853  -2.5392
 FJN  CAK  C  CR16  0  -0.250   -8.4728  -4.4443  -2.9092
 FJN  CAL  C  CR16  0  -0.286   -7.3217  -4.7458  -2.1098
 FJN  CAM  C  CR16  0  -0.295   -7.0728  -4.0157  -0.9978
 FJN  CAO  C  CH2   0  -0.309   -5.6198  -0.7115   1.2440
 FJN  CAQ  C  CH2   0  -0.319   -4.4502  -0.4374   0.2976
 FJN  CAR  C  CR5   0   0.130   -2.4502   2.1935   1.6242
 FJN  CAS  C  CR15  0  -0.043   -2.6367   0.8423   1.4755
 FJN  CAW  C  CH2   0  -0.391   -1.3940   2.9110   2.3728
 FJN  CAX  C  CH2   0  -0.388    0.9436   3.6563   2.4119
 FJN  CAY  C  CR6   0   0.178    2.2065   3.9030   1.6427
 FJN  CAZ  C  CR16  0  -0.377    2.7000   5.1929   1.4894
 FJN  CBA  C  CR16  0  -0.047    3.8798   5.3570   0.7845
 FJN  CBB  C  CR6   0   0.537    4.0873   3.1300   0.3858
 FJN  CBC  C  CR16  0  -0.440    2.9178   2.8488   1.0966
 FJN  CBE  C  C     0   0.716    6.1272   2.0081  -0.4105
 FJN  CBI  C  CR6   0   0.285    7.8143   0.5118  -1.3678
 FJN  CBJ  C  CR56  0   0.104    8.1583  -0.8292  -1.2598
 FJN  CBK  C  CR56  0  -0.100    9.4481  -1.2499  -1.5328
 FJN  CBL  C  CR16  0  -0.320   10.4524  -0.3691  -1.8915
 FJN  CBM  C  CR16  0  -0.268   10.1135   0.9730  -1.9906
 FJN  CBN  C  CR16  0  -0.278    8.8146   1.4092  -1.7451
 FJN  CBO  C  CR5   0   0.542    9.5189  -2.7166  -1.3443
 FJN  CBP  C  CR15  0  -0.101    7.3252  -2.0100  -0.8593
 FJN  CBQ  C  CH2   0  -0.422    6.7913  -1.9627   0.5739
 FJN  CBR  C  CH2   0  -0.455    6.2765  -3.3356   0.9981
 FJN  CBS  C  CH2   0  -0.439    7.3527  -4.4046   0.8380
 FJN  CBT  C  CH2   0  -0.302    7.8776  -4.4312  -0.5929
 FJN  CBX  C  CH3   0  -0.543   -0.4554   4.1229   0.4195
 FJN  NAN  N  N     0  -0.458  -10.1332  -1.9251  -0.9517
 FJN  NAP  N  NH1   0  -0.646   -6.3150  -1.9060   0.8135
 FJN  NAT  N  NR5   0  -0.259   -3.7330   0.7498   0.7116
 FJN  NAU  N  N     0  -0.083   -4.2075   1.9512   0.4145
 FJN  NAV  N  N     0  -0.286   -3.4414   2.8257   0.9556
 FJN  NBD  N  N     0  -0.415    4.5525   4.3583   0.2290
 FJN  NBF  N  NH1   0  -0.778    4.7644   2.0781  -0.2147
 FJN  NBH  N  NH1   0  -0.795    6.4897   0.9070  -1.1380
 FJN  NBV  N  NR5   0  -0.497    8.2700  -3.1038  -1.0024
 FJN  NBW  N  NT1   1  -0.524   -0.1741   3.1813   1.5330
 FJN  OBG  O  O     0  -0.471    6.9188   2.8185   0.0196
 FJN  OBU  O  O     0  -0.484   10.4994  -3.4318  -1.4724
 FJN  H1   H  HCH2  0   0.259   -7.6135  -0.3777   2.6582
 FJN  H2   H  HCH2  0   0.234   -8.8929  -1.5570   2.7877
 FJN  H3   H  HCH2  0   0.236   -9.5722   0.6848   3.6445
 FJN  H4   H  HCH2  0   0.218   -9.2280   1.3984   2.0811
 FJN  H5   H  HCH2  0   0.215  -11.3844  -0.6672   2.7047
 FJN  H6   H  HCH2  0   0.231  -11.6474   1.0037   2.2466
 FJN  H7   H  HCH2  0   0.229  -11.9816  -0.6075   0.3332
 FJN  H8   H  HCH2  0   0.212  -10.7323   0.5795  -0.0084
 FJN  H9   H  HCR6  0   0.240  -10.2281  -3.2737  -3.1343
 FJN  H10  H  HCR6  0   0.254   -8.6416  -5.0046  -3.8206
 FJN  H11  H  HCR6  0   0.250   -6.6550  -5.5440  -2.4063
 FJN  H12  H  HCR6  0   0.246   -6.1902  -4.2627  -0.4177
 FJN  H13  H  HCH2  0   0.274   -5.2513  -0.8249   2.2661
 FJN  H14  H  HCH2  0   0.278   -6.2868   0.1452   1.2191
 FJN  H15  H  HCH2  0   0.294   -3.7447  -1.2669   0.2907
 FJN  H16  H  HCH2  0   0.299   -4.8055  -0.2823  -0.7200
 FJN  H17  H  HCR5  0   0.327   -2.0950  -0.0138   1.8413
 FJN  H18  H  HCH2  0   0.329   -1.7476   3.8762   2.7321
 FJN  H19  H  HCH2  0   0.331   -1.0599   2.3231   3.2255
 FJN  H20  H  HCH2  0   0.336    1.0914   2.8879   3.1696
 FJN  H21  H  HCH2  0   0.326    0.5965   4.5635   2.9032
 FJN  H22  H  HCR6  0   0.281    2.1863   6.0482   1.9066
 FJN  H23  H  HCR6  0   0.274    4.2950   6.3484   0.6464
 FJN  H24  H  HCR6  0   0.290    2.5950   1.8227   1.2277
 FJN  H25  H  HCR6  0   0.261   11.4588  -0.7121  -2.0925
 FJN  H26  H  HCR6  0   0.266   10.8619   1.6999  -2.2774
 FJN  H27  H  HCR6  0   0.275    8.5830   2.4571  -1.8645
 FJN  H28  H  HCR5  0   0.277    6.4889  -2.1580  -1.5556
 FJN  H29  H  HCH2  0   0.236    7.5987  -1.6428   1.2390
 FJN  H30  H  HCH2  0   0.243    5.9972  -1.2181   0.6499
 FJN  H31  H  HCH2  0   0.249    5.9370  -3.2935   2.0344
 FJN  H32  H  HCH2  0   0.225    5.4025  -3.6044   0.3952
 FJN  H33  H  HCH2  0   0.229    8.1800  -4.2065   1.5254
 FJN  H34  H  HCH2  0   0.245    6.9558  -5.3897   1.0899
 FJN  H35  H  HCH2  0   0.263    8.7357  -5.0934  -0.6931
 FJN  H36  H  HCH2  0   0.243    7.0979  -4.7994  -1.2675
 FJN  H37  H  HCH3  0   0.294   -0.7162   5.0917   0.8375
 FJN  H38  H  HCH3  0   0.300    0.4250   4.2088  -0.2083
 FJN  H39  H  HCH3  0   0.306   -1.2793   3.7407  -0.1729
 FJN  H40  H  HNH1  0   0.407   -5.6936  -2.6577   0.5556
 FJN  H41  H  HNH1  0   0.421    4.2201   1.2431  -0.3692
 FJN  H42  H  HNH1  0   0.415    5.7713   0.2641  -1.4356
 FJN  H43  H  HNT1  0   0.469    0.1111   2.2882   1.1251
 FJN  H44  H  HCR6  0   0.202  -10.2244  -2.2145   1.0858
 FJN  H45  H  HCR6  0   0.268   -8.3251  -0.0095   0.2133

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
 FJN  CBT  CBS  single    1.524  0.020  1.524
 FJN  CBT  NBV  single    1.444  0.020  1.444
 FJN  CBS  CBR  single    1.525  0.020  1.525
 FJN  CBR  CBQ  single    1.526  0.020  1.526
 FJN  OBG  CBE  double    1.212  0.020  1.212
 FJN  NBV  CBP  single    1.452  0.020  1.452
 FJN  NBV  CBO  single    1.351  0.020  1.351
 FJN  CBP  CBQ  single    1.530  0.020  1.530
 FJN  CBP  CBJ  single    1.500  0.020  1.500
 FJN  CBX  NBW  single    1.485  0.020  1.485
 FJN  OBU  CBO  double    1.220  0.020  1.220
 FJN  CBE  NBF  single    1.379  0.020  1.379
 FJN  CBE  NBH  single    1.369  0.020  1.369
 FJN  CBO  CBK  single    1.480  0.020  1.480
 FJN  NBF  CBB  single    1.388  0.020  1.388
 FJN  CBJ  CBK  aromatic  1.384  0.020  1.384
 FJN  CBJ  CBI  aromatic  1.389  0.020  1.389
 FJN  CBK  CBL  aromatic  1.383  0.020  1.383
 FJN  NBH  CBI  single    1.401  0.020  1.401
 FJN  CBC  CBB  aromatic  1.397  0.020  1.397
 FJN  CBC  CAY  aromatic  1.384  0.020  1.384
 FJN  CAW  NBW  single    1.506  0.020  1.506
 FJN  CAW  CAR  single    1.480  0.020  1.480
 FJN  CBB  NBD  aromatic  1.323  0.020  1.323
 FJN  NBW  CAX  single    1.499  0.020  1.499
 FJN  CBI  CBN  aromatic  1.396  0.020  1.396
 FJN  CBL  CBM  aromatic  1.388  0.020  1.388
 FJN  CAX  CAY  single    1.499  0.020  1.499
 FJN  CAY  CAZ  aromatic  1.390  0.020  1.390
 FJN  NBD  CBA  aromatic  1.326  0.020  1.326
 FJN  NAV  CAR  aromatic  1.352  0.020  1.352
 FJN  NAV  NAU  aromatic  1.282  0.020  1.282
 FJN  CAR  CAS  aromatic  1.372  0.020  1.372
 FJN  CBN  CBM  aromatic  1.392  0.020  1.392
 FJN  CAJ  CAK  double    1.350  0.020  1.350
 FJN  CAJ  CAI  single    1.451  0.020  1.451
 FJN  CAK  CAL  single    1.434  0.020  1.434
 FJN  CAZ  CBA  aromatic  1.384  0.020  1.384
 FJN  NAN  CAI  double    1.292  0.020  1.292
 FJN  NAN  CAE  single    1.437  0.020  1.437
 FJN  CAS  NAT  aromatic  1.339  0.020  1.339
 FJN  NAU  NAT  aromatic  1.325  0.020  1.325
 FJN  CAI  CAH  single    1.462  0.020  1.462
 FJN  CAL  CAM  double    1.353  0.020  1.353
 FJN  CAD  CAE  single    1.523  0.020  1.523
 FJN  CAD  CAC  single    1.524  0.020  1.524
 FJN  CAE  CAF  single    1.535  0.020  1.535
 FJN  NAT  CAQ  single    1.448  0.020  1.448
 FJN  CAC  CAB  single    1.524  0.020  1.524
 FJN  CAH  CAM  single    1.435  0.020  1.435
 FJN  CAH  CAG  double    1.393  0.020  1.393
 FJN  CAF  CAG  single    1.505  0.020  1.505
 FJN  CAF  CAA  single    1.541  0.020  1.541
 FJN  CAG  NAP  single    1.341  0.020  1.341
 FJN  CAA  CAB  single    1.526  0.020  1.526
 FJN  CAQ  CAO  single    1.529  0.020  1.529
 FJN  NAP  CAO  single    1.448  0.020  1.448
 FJN  CAA  H1   single    0.970  0.020  1.090
 FJN  CAA  H2   single    0.970  0.020  1.090
 FJN  CAB  H3   single    0.970  0.020  1.090
 FJN  CAB  H4   single    0.970  0.020  1.090
 FJN  CAC  H5   single    0.970  0.020  1.090
 FJN  CAC  H6   single    0.970  0.020  1.090
 FJN  CAD  H7   single    0.970  0.020  1.090
 FJN  CAD  H8   single    0.970  0.020  1.090
 FJN  CAJ  H9   single    0.930  0.020  1.080
 FJN  CAK  H10  single    0.930  0.020  1.080
 FJN  CAL  H11  single    0.930  0.020  1.080
 FJN  CAM  H12  single    0.930  0.020  1.080
 FJN  CAO  H13  single    0.970  0.020  1.090
 FJN  CAO  H14  single    0.970  0.020  1.090
 FJN  CAQ  H15  single    0.970  0.020  1.090
 FJN  CAQ  H16  single    0.970  0.020  1.090
 FJN  CAS  H17  single    0.930  0.020  1.080
 FJN  CAW  H18  single    0.970  0.020  1.090
 FJN  CAW  H19  single    0.970  0.020  1.090
 FJN  CAX  H20  single    0.970  0.020  1.090
 FJN  CAX  H21  single    0.970  0.020  1.090
 FJN  CAZ  H22  single    0.930  0.020  1.080
 FJN  CBA  H23  single    0.930  0.020  1.080
 FJN  CBC  H24  single    0.930  0.020  1.080
 FJN  CBL  H25  single    0.930  0.020  1.080
 FJN  CBM  H26  single    0.930  0.020  1.080
 FJN  CBN  H27  single    0.930  0.020  1.080
 FJN  CBP  H28  single    0.970  0.020  1.090
 FJN  CBQ  H29  single    0.970  0.020  1.090
 FJN  CBQ  H30  single    0.970  0.020  1.090
 FJN  CBR  H31  single    0.970  0.020  1.090
 FJN  CBR  H32  single    0.970  0.020  1.090
 FJN  CBS  H33  single    0.970  0.020  1.090
 FJN  CBS  H34  single    0.970  0.020  1.090
 FJN  CBT  H35  single    0.970  0.020  1.090
 FJN  CBT  H36  single    0.970  0.020  1.090
 FJN  CBX  H37  single    0.970  0.020  1.090
 FJN  CBX  H38  single    0.970  0.020  1.090
 FJN  CBX  H39  single    0.970  0.020  1.090
 FJN  NAP  H40  single    0.890  0.020  1.040
 FJN  NBF  H41  single    0.860  0.020  1.020
 FJN  NBH  H42  single    0.860  0.020  1.020
 FJN  NBW  H43  single    0.890  0.020  1.040
 FJN  CAE  H44  single    0.970  0.020  1.090
 FJN  CAF  H45  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
 FJN  H2   CAA  H1   106.12  3.000
 FJN  H2   CAA  CAF  108.29  3.000
 FJN  H1   CAA  CAF  112.99  3.000
 FJN  H2   CAA  CAB  110.02  3.000
 FJN  H1   CAA  CAB  108.97  3.000
 FJN  CAF  CAA  CAB  110.33  3.000
 FJN  H4   CAB  H3   106.51  3.000
 FJN  H4   CAB  CAC  109.61  3.000
 FJN  H3   CAB  CAC  110.44  3.000
 FJN  H4   CAB  CAA  108.87  3.000
 FJN  H3   CAB  CAA  109.47  3.000
 FJN  CAC  CAB  CAA  111.78  3.000
 FJN  H6   CAC  H5   106.49  3.000
 FJN  H6   CAC  CAD  110.41  3.000
 FJN  H5   CAC  CAD  109.08  3.000
 FJN  H6   CAC  CAB  110.38  3.000
 FJN  H5   CAC  CAB  109.15  3.000
 FJN  CAD  CAC  CAB  111.19  3.000
 FJN  H8   CAD  H7   106.81  3.000
 FJN  H8   CAD  CAE  108.97  3.000
 FJN  H7   CAD  CAE  108.96  3.000
 FJN  H8   CAD  CAC  110.20  3.000
 FJN  H7   CAD  CAC  110.41  3.000
 FJN  CAE  CAD  CAC  111.37  3.000
 FJN  H44  CAE  NAN  107.37  3.000
 FJN  H44  CAE  CAF  105.10  3.000
 FJN  NAN  CAE  CAF  115.34  3.000
 FJN  H44  CAE  CAD  107.36  3.000
 FJN  CAF  CAE  CAD  110.06  3.000
 FJN  NAN  CAE  CAD  111.10  3.000
 FJN  H45  CAF  CAG  107.64  3.000
 FJN  H45  CAF  CAE  109.81  3.000
 FJN  CAG  CAF  CAE  110.01  3.000
 FJN  H45  CAF  CAA  108.73  3.000
 FJN  CAG  CAF  CAA  114.10  3.000
 FJN  CAE  CAF  CAA  106.51  3.000
 FJN  NAP  CAG  CAH  121.85  3.000
 FJN  NAP  CAG  CAF  119.18  3.000
 FJN  CAH  CAG  CAF  118.89  3.000
 FJN  CAM  CAH  CAI  118.86  3.000
 FJN  CAM  CAH  CAG  122.87  3.000
 FJN  CAI  CAH  CAG  117.03  3.000
 FJN  NAN  CAI  CAJ  118.67  3.000
 FJN  NAN  CAI  CAH  125.27  3.000
 FJN  CAJ  CAI  CAH  116.05  3.000
 FJN  H9   CAJ  CAK  120.99  3.000
 FJN  H9   CAJ  CAI  116.95  3.000
 FJN  CAK  CAJ  CAI  121.99  3.000
 FJN  H10  CAK  CAL  119.05  3.000
 FJN  H10  CAK  CAJ  119.80  3.000
 FJN  CAL  CAK  CAJ  121.14  3.000
 FJN  H11  CAL  CAM  120.67  3.000
 FJN  H11  CAL  CAK  119.83  3.000
 FJN  CAM  CAL  CAK  119.50  3.000
 FJN  H12  CAM  CAL  117.79  3.000
 FJN  H12  CAM  CAH  120.31  3.000
 FJN  CAL  CAM  CAH  121.88  3.000
 FJN  H14  CAO  H13  108.09  3.000
 FJN  H14  CAO  NAP  110.44  3.000
 FJN  H13  CAO  NAP  110.77  3.000
 FJN  H14  CAO  CAQ  108.31  3.000
 FJN  H13  CAO  CAQ  109.85  3.000
 FJN  NAP  CAO  CAQ  109.34  3.000
 FJN  H16  CAQ  H15  108.30  3.000
 FJN  H16  CAQ  NAT  108.19  3.000
 FJN  H15  CAQ  NAT  107.79  3.000
 FJN  H16  CAQ  CAO  110.75  3.000
 FJN  H15  CAQ  CAO  111.27  3.000
 FJN  NAT  CAQ  CAO  110.42  3.000
 FJN  NAV  CAR  CAW  123.12  3.000
 FJN  NAV  CAR  CAS  107.88  3.000
 FJN  CAW  CAR  CAS  128.99  3.000
 FJN  H17  CAS  NAT  123.39  3.000
 FJN  H17  CAS  CAR  132.66  3.000
 FJN  NAT  CAS  CAR  103.95  3.000
 FJN  H19  CAW  H18  108.66  3.000
 FJN  H19  CAW  NBW  106.58  3.000
 FJN  H18  CAW  NBW  106.74  3.000
 FJN  H19  CAW  CAR  110.70  3.000
 FJN  H18  CAW  CAR  111.40  3.000
 FJN  NBW  CAW  CAR  112.53  3.000
 FJN  H21  CAX  H20  108.49  3.000
 FJN  H21  CAX  NBW  106.92  3.000
 FJN  H20  CAX  NBW  106.59  3.000
 FJN  H21  CAX  CAY  111.29  3.000
 FJN  H20  CAX  CAY  111.02  3.000
 FJN  NBW  CAX  CAY  112.30  3.000
 FJN  CBC  CAY  CAZ  118.76  3.000
 FJN  CAZ  CAY  CAX  120.57  3.000
 FJN  CBC  CAY  CAX  120.67  3.000
 FJN  H22  CAZ  CBA  120.51  3.000
 FJN  H22  CAZ  CAY  121.52  3.000
 FJN  CBA  CAZ  CAY  117.96  3.000
 FJN  H23  CBA  NBD  116.18  3.000
 FJN  H23  CBA  CAZ  119.99  3.000
 FJN  NBD  CBA  CAZ  123.82  3.000
 FJN  NBF  CBB  NBD  118.75  3.000
 FJN  NBD  CBB  CBC  122.79  3.000
 FJN  NBF  CBB  CBC  118.43  3.000
 FJN  H24  CBC  CBB  120.10  3.000
 FJN  H24  CBC  CAY  121.36  3.000
 FJN  CBB  CBC  CAY  118.53  3.000
 FJN  OBG  CBE  NBH  123.62  3.000
 FJN  NBH  CBE  NBF  112.22  3.000
 FJN  OBG  CBE  NBF  124.16  3.000
 FJN  NBH  CBI  CBN  122.72  3.000
 FJN  CBN  CBI  CBJ  117.67  3.000
 FJN  NBH  CBI  CBJ  119.59  3.000
 FJN  CBP  CBJ  CBK  109.34  3.000
 FJN  CBK  CBJ  CBI  120.61  3.000
 FJN  CBP  CBJ  CBI  130.06  3.000
 FJN  CBO  CBK  CBL  128.99  3.000
 FJN  CBL  CBK  CBJ  122.30  3.000
 FJN  CBO  CBK  CBJ  108.70  3.000
 FJN  H25  CBL  CBM  121.36  3.000
 FJN  H25  CBL  CBK  121.44  3.000
 FJN  CBM  CBL  CBK  117.19  3.000
 FJN  H26  CBM  CBN  118.79  3.000
 FJN  H26  CBM  CBL  119.98  3.000
 FJN  CBN  CBM  CBL  121.22  3.000
 FJN  H27  CBN  CBM  119.00  3.000
 FJN  H27  CBN  CBI  120.00  3.000
 FJN  CBM  CBN  CBI  120.99  3.000
 FJN  OBU  CBO  NBV  126.95  3.000
 FJN  OBU  CBO  CBK  127.28  3.000
 FJN  NBV  CBO  CBK  105.77  3.000
 FJN  H28  CBP  NBV  109.36  3.000
 FJN  H28  CBP  CBQ  109.41  3.000
 FJN  NBV  CBP  CBQ  110.03  3.000
 FJN  H28  CBP  CBJ  111.09  3.000
 FJN  CBQ  CBP  CBJ  114.81  3.000
 FJN  NBV  CBP  CBJ  101.84  3.000
 FJN  H30  CBQ  H29  107.17  3.000
 FJN  H30  CBQ  CBR  110.42  3.000
 FJN  H29  CBQ  CBR  110.06  3.000
 FJN  H30  CBQ  CBP  109.89  3.000
 FJN  H29  CBQ  CBP  108.72  3.000
 FJN  CBR  CBQ  CBP  110.50  3.000
 FJN  H32  CBR  H31  106.50  3.000
 FJN  H32  CBR  CBS  109.47  3.000
 FJN  H31  CBR  CBS  110.26  3.000
 FJN  H32  CBR  CBQ  109.69  3.000
 FJN  H31  CBR  CBQ  109.52  3.000
 FJN  CBS  CBR  CBQ  111.29  3.000
 FJN  H34  CBS  H33  107.06  3.000
 FJN  H34  CBS  CBT  109.03  3.000
 FJN  H33  CBS  CBT  109.44  3.000
 FJN  H34  CBS  CBR  110.59  3.000
 FJN  H33  CBS  CBR  109.92  3.000
 FJN  CBT  CBS  CBR  110.72  3.000
 FJN  H36  CBT  H35  107.47  3.000
 FJN  H36  CBT  NBV  109.15  3.000
 FJN  H35  CBT  NBV  108.60  3.000
 FJN  H36  CBT  CBS  109.82  3.000
 FJN  H35  CBT  CBS  111.62  3.000
 FJN  NBV  CBT  CBS  110.11  3.000
 FJN  H39  CBX  H38  109.17  3.000
 FJN  H39  CBX  H37  110.00  3.000
 FJN  H38  CBX  H37  110.29  3.000
 FJN  H39  CBX  NBW  109.27  3.000
 FJN  H38  CBX  NBW  109.29  3.000
 FJN  H37  CBX  NBW  108.80  3.000
 FJN  CAI  NAN  CAE  114.27  3.000
 FJN  H40  NAP  CAO  113.27  3.000
 FJN  H40  NAP  CAG  116.28  3.000
 FJN  CAO  NAP  CAG  126.93  3.000
 FJN  NAU  NAT  CAS  110.99  3.000
 FJN  NAU  NAT  CAQ  120.13  3.000
 FJN  CAS  NAT  CAQ  128.71  3.000
 FJN  NAV  NAU  NAT  108.04  3.000
 FJN  NAU  NAV  CAR  109.13  3.000
 FJN  CBB  NBD  CBA  118.12  3.000
 FJN  H41  NBF  CBE  118.02  3.000
 FJN  H41  NBF  CBB  115.50  3.000
 FJN  CBE  NBF  CBB  125.61  3.000
 FJN  H42  NBH  CBI  116.42  3.000
 FJN  H42  NBH  CBE  118.74  3.000
 FJN  CBI  NBH  CBE  124.37  3.000
 FJN  CBT  NBV  CBP  119.19  3.000
 FJN  CBP  NBV  CBO  114.23  3.000
 FJN  CBT  NBV  CBO  125.90  3.000
 FJN  H43  NBW  CBX  107.91  3.000
 FJN  H43  NBW  CAX  107.62  3.000
 FJN  CBX  NBW  CAX  112.33  3.000
 FJN  H43  NBW  CAW  106.96  3.000
 FJN  CAX  NBW  CAW  109.51  3.000
 FJN  CBX  NBW  CAW  112.25  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
 FJN  CONST_01  NAT  NAU  NAV  CAR     0.00   0.0  0
 FJN  CONST_02  NAU  NAT  CAS  CAR     0.00   0.0  0
 FJN  CONST_03  NAU  NAV  CAR  CAS     0.00   0.0  0
 FJN  CONST_04  NAV  NAU  NAT  CAS     0.00   0.0  0
 FJN  CONST_05  NBD  CBB  CBC  CAY     0.00   0.0  0
 FJN  CONST_06  NBD  CBA  CAZ  CAY     0.00   0.0  0
 FJN  CONST_07  CBB  CBC  CAY  CAZ     0.00   0.0  0
 FJN  CONST_08  CBB  NBD  CBA  CAZ     0.00   0.0  0
 FJN  CONST_09  CBC  CBB  NBD  CBA     0.00   0.0  0
 FJN  CONST_10  CBC  CAY  CAZ  CBA     0.00   0.0  0
 FJN  CONST_11  CBL  CBK  CBJ  CBI     0.00   0.0  0
 FJN  CONST_12  CBL  CBM  CBN  CBI     0.00   0.0  0
 FJN  CONST_13  CBM  CBL  CBK  CBJ     0.00   0.0  0
 FJN  CONST_14  CBM  CBN  CBI  CBJ     0.00   0.0  0
 FJN  CONST_15  CBN  CBI  CBJ  CBK     0.00   0.0  0
 FJN  CONST_16  CBN  CBM  CBL  CBK     0.00   0.0  0
 FJN  CONST_17  NAV  CAR  CAS  NAT     0.00   0.0  0
 FJN  CONST_18  CBT  NBV  CBO  CBK   180.00   0.0  0
 FJN  CONST_19  CBP  NBV  CBO  CBK     0.00   0.0  0
 FJN  CONST_20  CAR  CAS  NAT  CAQ   180.00   0.0  0
 FJN  CONST_21  NAV  NAU  NAT  CAQ   180.00   0.0  0
 FJN  CONST_22  NAU  NAV  CAR  CAW   180.00   0.0  0
 FJN  CONST_23  NAT  CAS  CAR  CAW   180.00   0.0  0
 FJN  CONST_24  CBB  CBC  CAY  CAX   180.00   0.0  0
 FJN  CONST_25  CBA  CAZ  CAY  CAX   180.00   0.0  0
 FJN  CONST_26  NBF  CBB  CBC  CAY   180.00   0.0  0
 FJN  CONST_27  NBF  CBB  NBD  CBA   180.00   0.0  0
 FJN  CONST_28  NBH  CBI  CBJ  CBK   180.00   0.0  0
 FJN  CONST_29  NBH  CBI  CBN  CBM   180.00   0.0  0
 FJN  CONST_30  NBH  CBI  CBJ  CBP     0.00   0.0  0
 FJN  CONST_31  OBU  CBO  NBV  CBP   180.00   0.0  0
 FJN  CONST_32  OBU  CBO  NBV  CBT     0.00   0.0  0
 FJN  CONST_33  H23  CBA  CAZ  CAY   180.00   0.0  0
 FJN  CONST_34  H24  CBC  CAY  CAZ   180.00   0.0  0
 FJN  CONST_35  H22  CAZ  CAY  CBC   180.00   0.0  0
 FJN  CONST_36  H26  CBM  CBN  CBI   180.00   0.0  0
 FJN  CONST_37  H25  CBL  CBK  CBJ   180.00   0.0  0
 FJN  CONST_38  H27  CBN  CBI  CBJ   180.00   0.0  0
 FJN  CONST_39  H17  CAS  NAT  NAU   180.00   0.0  0
 FJN  CONST_46  OBG  CBE  NBF  CBB     0.00   0.0  0
 FJN  CONST_47  OBG  CBE  NBH  CBI     0.00   0.0  0
 FJN  CONST_48  NBH  CBE  NBF  CBB   180.00   0.0  0
 FJN  CONST_49  NBF  CBE  NBH  CBI   180.00   0.0  0
 FJN  Var_01    CAD  CAC  CAB  CAA   -52.11  30.0  1
 FJN  Var_02    CAE  CAD  CAC  CAB    52.93  30.0  1
 FJN  Var_03    CAF  CAA  CAB  CAC    57.74  30.0  1
 FJN  Var_04    CAJ  CAI  NAN  CAE   170.80  30.0  1
 FJN  Var_05    CAI  CAH  CAG  CAF    14.04  30.0  1
 FJN  Var_06    CBS  CBT  NBV  CBO   117.32  30.0  1
 FJN  Var_07    CBS  CBR  CBQ  CBP    55.58  30.0  1
 FJN  Var_08    CBT  CBS  CBR  CBQ   -55.81  30.0  1
 FJN  Var_09    NBV  CBT  CBS  CBR    51.69  30.0  1
 FJN  Var_10    CAO  NAP  CAG  CAF   -26.20  30.0  2
 FJN  Var_11    CAS  NAT  CAQ  CAO    95.27  30.0  1
 FJN  Var_12    NBW  CAW  CAR  CAS    88.84  30.0  1
 FJN  Var_13    NBW  CAX  CAY  CAZ   112.22  30.0  2
 FJN  Var_14    CAQ  CAO  NAP  CAG  -114.15  30.0  3
 FJN  Var_15    NAT  CAQ  CAO  NAP  -179.67  30.0  1

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
 FJN  chir_01  CAE  NAN  CAD  CAF  positiv
 FJN  chir_02  CAF  CAA  CAG  CAE  negativ
 FJN  chir_03  CBP  NBV  CBQ  CBJ  negativ
 FJN  chir_04  NBW  CBX  CAW  CAX  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
 FJN  plan-1  CAQ  0.020
 FJN  plan-1  CAR  0.020
 FJN  plan-1  CAS  0.020
 FJN  plan-1  CAW  0.020
 FJN  plan-1  NAT  0.020
 FJN  plan-1  NAU  0.020
 FJN  plan-1  NAV  0.020
 FJN  plan-1  H17  0.020
 FJN  plan-2  CBI  0.020
 FJN  plan-2  CBJ  0.020
 FJN  plan-2  CBK  0.020
 FJN  plan-2  CBL  0.020
 FJN  plan-2  CBM  0.020
 FJN  plan-2  CBN  0.020
 FJN  plan-2  CBO  0.020
 FJN  plan-2  CBP  0.020
 FJN  plan-2  CBT  0.020
 FJN  plan-2  NBH  0.020
 FJN  plan-2  NBV  0.020
 FJN  plan-2  OBU  0.020
 FJN  plan-2  H25  0.020
 FJN  plan-2  H26  0.020
 FJN  plan-2  H27  0.020
 FJN  plan-3  CAX  0.020
 FJN  plan-3  CAY  0.020
 FJN  plan-3  CAZ  0.020
 FJN  plan-3  CBA  0.020
 FJN  plan-3  CBB  0.020
 FJN  plan-3  CBC  0.020
 FJN  plan-3  NBD  0.020
 FJN  plan-3  NBF  0.020
 FJN  plan-3  H22  0.020
 FJN  plan-3  H23  0.020
 FJN  plan-3  H24  0.020
 FJN  plan-4  CAG  0.020
 FJN  plan-4  CAH  0.020
 FJN  plan-4  CAI  0.020
 FJN  plan-4  CAJ  0.020
 FJN  plan-4  CAK  0.020
 FJN  plan-4  CAL  0.020
 FJN  plan-4  CAM  0.020
 FJN  plan-4  NAN  0.020
 FJN  plan-4  H9   0.020
 FJN  plan-4  H10  0.020
 FJN  plan-4  H11  0.020
 FJN  plan-4  H12  0.020
 FJN  plan-5  CBB  0.020
 FJN  plan-5  CBE  0.020
 FJN  plan-5  CBI  0.020
 FJN  plan-5  NBF  0.020
 FJN  plan-5  NBH  0.020
 FJN  plan-5  OBG  0.020
 FJN  plan-5  H41  0.020
 FJN  plan-5  H42  0.020

