# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 16:24:01 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: "1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cc(COCc2cn(CCNC3=C4C=CC=CC4=N[C@@H]5CCCC[C@H]35)nn2)ccn1)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
 FJK  FJK  "1-[4-[[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methoxymethyl]pyridin-2-yl]-3-[(10~{b}~{R})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]urea"  ligand  90  49  .  2021-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJK
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
 FJK  CAC  C  CR16  0  -0.248   7.2773   4.6443  -0.0339
 FJK  CAD  C  CH2   0  -0.450   0.8589   1.3877  -0.6997
 FJK  CAE  C  CR16  0  -0.292   7.9619   3.4090  -0.2699
 FJK  CAF  C  CH2   0  -0.419   1.3897   0.0737  -0.1481
 FJK  CAG  C  CR16  0  -0.265  -7.7055   1.4781   0.0826
 FJK  CAH  C  CR16  0  -0.055  -2.4650  -4.4165  -2.3405
 FJK  CAI  C  CR16  0  -0.283  -6.6609   0.5586   0.1018
 FJK  CAJ  C  CR16  0  -0.323  -7.4788   2.8319   0.2868
 FJK  CAK  C  CR16  0  -0.399  -1.6296  -5.2837  -1.6600
 FJK  CAL  C  CR16  0  -0.312   5.9339   4.6839   0.1132
 FJK  CAM  C  CH2   0  -0.446   1.6340   2.5670  -0.1312
 FJK  CAN  C  CR16  0  -0.295   7.2592   2.2501  -0.2683
 FJK  CAO  C  CH2   0  -0.448   2.9001  -0.0524  -0.3237
 FJK  CAP  C  CR16  0  -0.435  -1.7055  -3.7541   0.1633
 FJK  CAQ  C  CR15  0  -0.081   3.4024  -3.9115   0.4140
 FJK  CAR  C  CH2   0  -0.463  -1.7743   4.0799  -0.3356
 FJK  CAS  C  CH2   0  -0.433  -2.3690   5.4723  -0.1560
 FJK  CAT  C  CH2   0  -0.333   5.3357  -1.2278   1.2876
 FJK  CAU  C  CH2   0  -0.426  -2.8685   3.0288  -0.4941
 FJK  CAV  C  CH2   0  -0.303  -3.3358   5.4985   1.0224
 FJK  CAW  C  CH2   0  -0.325   5.3891  -2.3903   0.2903
 FJK  CAX  C  CH2   0  -0.197  -0.2969  -5.8040   0.4217
 FJK  CBH  C  C     0   0.721  -4.1124  -1.0386  -0.4020
 FJK  CBI  C  CR5   0   0.542  -5.6352   4.5848   0.7416
 FJK  CBJ  C  CR6   0   0.184  -1.2333  -4.9395  -0.3717
 FJK  CBK  C  CR5   0   0.116   3.1158  -4.9473   1.2631
 FJK  CBL  C  CR6   0   0.535  -2.5493  -2.9525  -0.6097
 FJK  CBM  C  CR6   0   0.299  -5.3417   0.9715   0.3018
 FJK  CBN  C  CR56  0  -0.098  -6.1700   3.2262   0.4971
 FJK  CBO  C  CR6   0   0.451   5.1454   1.0697   0.2829
 FJK  CBP  C  CR56  0   0.099  -5.1161   2.3295   0.4879
 FJK  CBQ  C  CR66  0   0.162   5.1164   3.4926   0.0005
 FJK  CBR  C  CR16  0  -0.066   3.1338   2.4021  -0.3414
 FJK  CBS  C  CR66  0  -0.099   5.8389   2.2288  -0.0837
 FJK  CBT  C  CR16  0  -0.356   3.6390   1.1201   0.3492
 FJK  CBU  C  CR15  0  -0.108  -3.8312   3.0736   0.6949
 FJK  NAZ  N  N     0  -0.425  -2.9106  -3.2694  -1.8415
 FJK  NBA  N  N     0  -0.318   4.1732  -5.1190   2.0816
 FJK  NBB  N  N     0  -0.103   5.0842  -4.2541   1.7846
 FJK  NBC  N  N     0  -0.464   3.8283   3.6096   0.0073
 FJK  NBD  N  NH1   0  -0.637   5.8216  -0.0051   0.6950
 FJK  NBE  N  NH1   0  -0.779  -2.9919  -1.7578  -0.0510
 FJK  NBF  N  NH1   0  -0.805  -4.2662   0.0801   0.3783
 FJK  NBV  N  NR5   0  -0.496  -4.3015   4.4324   0.8983
 FJK  NBW  N  NR5   0  -0.254   4.6375  -3.5242   0.7804
 FJK  OAA  O  O     0  -0.469  -4.8808  -1.3418  -1.2880
 FJK  OBG  O  O2    0  -0.481   0.9032  -5.0863   0.5789
 FJK  H1   H  HCR6  0   0.252   7.8506   5.5623   0.0122
 FJK  H2   H  HCH2  0   0.216   0.9509   1.3881  -1.7907
 FJK  H3   H  HCH2  0   0.236  -0.2064   1.4859  -0.4796
 FJK  H4   H  HCR6  0   0.248   9.0294   3.4085  -0.4423
 FJK  H5   H  HCH2  0   0.221   1.1505  -0.0020   0.9179
 FJK  H6   H  HCH2  0   0.234   0.9005  -0.7733  -0.6355
 FJK  H7   H  HCR6  0   0.266  -8.7126   1.1171  -0.0788
 FJK  H8   H  HCR6  0   0.265  -2.7849  -4.6509  -3.3494
 FJK  H9   H  HCR6  0   0.276  -6.8870  -0.4893  -0.0257
 FJK  H10  H  HCR6  0   0.261  -8.2906   3.5471   0.2874
 FJK  H11  H  HCR6  0   0.267  -1.2921  -6.1985  -2.1285
 FJK  H12  H  HCR6  0   0.238   5.4169   5.6232   0.2684
 FJK  H13  H  HCH2  0   0.233   1.3129   3.4975  -0.6049
 FJK  H14  H  HCH2  0   0.211   1.4295   2.6738   0.9401
 FJK  H15  H  HCR6  0   0.250   7.7922   1.3230  -0.4516
 FJK  H16  H  HCH2  0   0.231   3.1965  -1.0153   0.0794
 FJK  H17  H  HCH2  0   0.240   3.1582  -0.0680  -1.3876
 FJK  H18  H  HCR6  0   0.276  -1.4380  -3.4566   1.1701
 FJK  H19  H  HCR5  0   0.307   2.8561  -3.4536  -0.3922
 FJK  H20  H  HCH2  0   0.251  -1.1151   4.0559  -1.2057
 FJK  H21  H  HCH2  0   0.227  -1.1502   3.8373   0.5315
 FJK  H22  H  HCH2  0   0.246  -1.5803   6.2076   0.0129
 FJK  H23  H  HCH2  0   0.230  -2.8978   5.7711  -1.0655
 FJK  H24  H  HCH2  0   0.279   4.3315  -1.0901   1.6809
 FJK  H25  H  HCH2  0   0.297   5.9709  -1.4569   2.1431
 FJK  H26  H  HCH2  0   0.239  -3.4336   3.2117  -1.4124
 FJK  H27  H  HCH2  0   0.239  -2.4333   2.0314  -0.5806
 FJK  H28  H  HCH2  0   0.244  -2.7843   5.3735   1.9598
 FJK  H29  H  HCH2  0   0.263  -3.8692   6.4457   1.0822
 FJK  H30  H  HCH2  0   0.285   4.9605  -2.0983  -0.6664
 FJK  H31  H  HCH2  0   0.305   6.4183  -2.6976   0.1104
 FJK  H32  H  HCH2  0   0.228  -0.7411  -6.0432   1.3971
 FJK  H33  H  HCH2  0   0.233  -0.1242  -6.7554  -0.0965
 FJK  H36  H  HCR5  0   0.278  -3.3093   2.7302   1.5979
 FJK  H37  H  HNH1  0   0.418   6.8243   0.0909   0.7390
 FJK  H38  H  HNH1  0   0.416  -2.5534  -1.5208   0.8262
 FJK  H39  H  HNH1  0   0.410  -3.5211   0.3360   1.0083
 FJK  H40  H  HCR6  0   0.199   3.2977   2.2176  -1.4218
 FJK  H41  H  HCR6  0   0.269   3.3691   1.1350   1.4177
 FJK  CAY  C  CH2   0  -0.181   1.8805  -5.7759   1.3127
 FJK  OAB  O  O     0  -0.485  -6.2647   5.6290   0.7968
 FJK  H34  H  HCH2  0   0.231   2.0699  -6.7697   0.8832
 FJK  H35  H  HCH2  0   0.232   1.5696  -5.9372   2.3537

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
 FJK  NBD  CAT  single    1.443  0.020  1.443
 FJK  NBD  CBO  single    1.335  0.020  1.335
 FJK  CAW  CAT  single    1.533  0.020  1.533
 FJK  CAW  NBW  single    1.446  0.020  1.446
 FJK  CAF  CAO  single    1.526  0.020  1.526
 FJK  CAF  CAD  single    1.521  0.020  1.521
 FJK  CAO  CBT  single    1.541  0.020  1.541
 FJK  CBO  CBT  single    1.509  0.020  1.509
 FJK  CBO  CBS  double    1.400  0.020  1.400
 FJK  CBT  CBR  single    1.541  0.020  1.541
 FJK  CAN  CBS  single    1.432  0.020  1.432
 FJK  CAN  CAE  double    1.355  0.020  1.355
 FJK  CBS  CBQ  single    1.458  0.020  1.458
 FJK  CAD  CAM  single    1.521  0.020  1.521
 FJK  NBW  NBB  aromatic  1.319  0.020  1.319
 FJK  NBW  CAQ  aromatic  1.345  0.020  1.345
 FJK  CBR  CAM  single    1.523  0.020  1.523
 FJK  CBR  NBC  single    1.436  0.020  1.436
 FJK  CAE  CAC  single    1.432  0.020  1.432
 FJK  NBB  NBA  aromatic  1.291  0.020  1.291
 FJK  CAQ  CBK  aromatic  1.370  0.020  1.370
 FJK  CBQ  NBC  double    1.293  0.020  1.293
 FJK  CBQ  CAL  single    1.449  0.020  1.449
 FJK  CAK  CAH  aromatic  1.383  0.020  1.383
 FJK  CAK  CBJ  aromatic  1.391  0.020  1.391
 FJK  CAH  NAZ  aromatic  1.328  0.020  1.328
 FJK  CAC  CAL  double    1.352  0.020  1.352
 FJK  CAX  CBJ  single    1.501  0.020  1.501
 FJK  CAX  OBG  single    1.407  0.020  1.407
 FJK  CBJ  CAP  aromatic  1.384  0.020  1.384
 FJK  NBA  CBK  aromatic  1.348  0.020  1.348
 FJK  CBK  CAY  single    1.488  0.020  1.488
 FJK  NAZ  CBL  aromatic  1.322  0.020  1.322
 FJK  OBG  CAY  single    1.403  0.020  1.403
 FJK  CAP  CBL  aromatic  1.397  0.020  1.397
 FJK  CBL  NBE  single    1.391  0.020  1.391
 FJK  OAA  CBH  double    1.211  0.020  1.211
 FJK  NBE  CBH  single    1.377  0.020  1.377
 FJK  CBH  NBF  single    1.373  0.020  1.373
 FJK  CAR  CAU  single    1.526  0.020  1.526
 FJK  CAR  CAS  single    1.525  0.020  1.525
 FJK  NBF  CBM  single    1.399  0.020  1.399
 FJK  CAU  CBU  single    1.530  0.020  1.530
 FJK  CAI  CBM  aromatic  1.397  0.020  1.397
 FJK  CAI  CAG  aromatic  1.392  0.020  1.392
 FJK  CBM  CBP  aromatic  1.389  0.020  1.389
 FJK  CAS  CAV  single    1.524  0.020  1.524
 FJK  CAG  CAJ  aromatic  1.388  0.020  1.388
 FJK  CBP  CBU  single    1.499  0.020  1.499
 FJK  CBP  CBN  aromatic  1.384  0.020  1.384
 FJK  CBU  NBV  single    1.452  0.020  1.452
 FJK  CAJ  CBN  aromatic  1.383  0.020  1.383
 FJK  CBN  CBI  single    1.480  0.020  1.480
 FJK  NBV  CBI  single    1.352  0.020  1.352
 FJK  NBV  CAV  single    1.444  0.020  1.444
 FJK  CBI  OAB  double    1.221  0.020  1.221
 FJK  CAC  H1   single    0.930  0.020  1.080
 FJK  CAD  H2   single    0.970  0.020  1.090
 FJK  CAD  H3   single    0.970  0.020  1.090
 FJK  CAE  H4   single    0.930  0.020  1.080
 FJK  CAF  H5   single    0.970  0.020  1.090
 FJK  CAF  H6   single    0.970  0.020  1.090
 FJK  CAG  H7   single    0.930  0.020  1.080
 FJK  CAH  H8   single    0.930  0.020  1.080
 FJK  CAI  H9   single    0.930  0.020  1.080
 FJK  CAJ  H10  single    0.930  0.020  1.080
 FJK  CAK  H11  single    0.930  0.020  1.080
 FJK  CAL  H12  single    0.930  0.020  1.080
 FJK  CAM  H13  single    0.970  0.020  1.090
 FJK  CAM  H14  single    0.970  0.020  1.090
 FJK  CAN  H15  single    0.930  0.020  1.080
 FJK  CAO  H16  single    0.970  0.020  1.090
 FJK  CAO  H17  single    0.970  0.020  1.090
 FJK  CAP  H18  single    0.930  0.020  1.080
 FJK  CAQ  H19  single    0.930  0.020  1.080
 FJK  CAR  H20  single    0.970  0.020  1.090
 FJK  CAR  H21  single    0.970  0.020  1.090
 FJK  CAS  H22  single    0.970  0.020  1.090
 FJK  CAS  H23  single    0.970  0.020  1.090
 FJK  CAT  H24  single    0.970  0.020  1.090
 FJK  CAT  H25  single    0.970  0.020  1.090
 FJK  CAU  H26  single    0.970  0.020  1.090
 FJK  CAU  H27  single    0.970  0.020  1.090
 FJK  CAV  H28  single    0.970  0.020  1.090
 FJK  CAV  H29  single    0.970  0.020  1.090
 FJK  CAW  H30  single    0.970  0.020  1.090
 FJK  CAW  H31  single    0.970  0.020  1.090
 FJK  CAX  H32  single    0.970  0.020  1.090
 FJK  CAX  H33  single    0.970  0.020  1.090
 FJK  CAY  H34  single    0.970  0.020  1.090
 FJK  CAY  H35  single    0.970  0.020  1.090
 FJK  CBU  H36  single    0.970  0.020  1.090
 FJK  NBD  H37  single    0.860  0.020  1.020
 FJK  NBE  H38  single    0.860  0.020  1.020
 FJK  NBF  H39  single    0.860  0.020  1.020
 FJK  CBR  H40  single    0.970  0.020  1.090
 FJK  CBT  H41  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
 FJK  H1   CAC  CAL  119.76  3.000
 FJK  H1   CAC  CAE  119.02  3.000
 FJK  CAL  CAC  CAE  121.21  3.000
 FJK  H3   CAD  H2   106.42  3.000
 FJK  H3   CAD  CAM  110.60  3.000
 FJK  H2   CAD  CAM  109.23  3.000
 FJK  H3   CAD  CAF  110.18  3.000
 FJK  H2   CAD  CAF  109.42  3.000
 FJK  CAM  CAD  CAF  110.88  3.000
 FJK  H4   CAE  CAN  120.77  3.000
 FJK  H4   CAE  CAC  119.91  3.000
 FJK  CAN  CAE  CAC  119.32  3.000
 FJK  H6   CAF  H5   106.43  3.000
 FJK  H6   CAF  CAO  109.14  3.000
 FJK  H5   CAF  CAO  108.81  3.000
 FJK  H6   CAF  CAD  110.59  3.000
 FJK  H5   CAF  CAD  109.67  3.000
 FJK  CAO  CAF  CAD  112.03  3.000
 FJK  H7   CAG  CAJ  119.97  3.000
 FJK  H7   CAG  CAI  118.71  3.000
 FJK  CAJ  CAG  CAI  121.32  3.000
 FJK  H8   CAH  NAZ  115.94  3.000
 FJK  H8   CAH  CAK  120.03  3.000
 FJK  NAZ  CAH  CAK  124.02  3.000
 FJK  H9   CAI  CBM  120.11  3.000
 FJK  H9   CAI  CAG  118.85  3.000
 FJK  CBM  CAI  CAG  121.03  3.000
 FJK  H10  CAJ  CBN  121.43  3.000
 FJK  H10  CAJ  CAG  121.49  3.000
 FJK  CBN  CAJ  CAG  117.08  3.000
 FJK  H11  CAK  CBJ  121.43  3.000
 FJK  H11  CAK  CAH  120.37  3.000
 FJK  CBJ  CAK  CAH  118.20  3.000
 FJK  H12  CAL  CBQ  117.04  3.000
 FJK  H12  CAL  CAC  121.01  3.000
 FJK  CBQ  CAL  CAC  121.87  3.000
 FJK  H14  CAM  H13  106.62  3.000
 FJK  H14  CAM  CBR  109.22  3.000
 FJK  H13  CAM  CBR  108.77  3.000
 FJK  H14  CAM  CAD  110.23  3.000
 FJK  H13  CAM  CAD  110.39  3.000
 FJK  CBR  CAM  CAD  111.47  3.000
 FJK  H15  CAN  CBS  119.75  3.000
 FJK  H15  CAN  CAE  118.41  3.000
 FJK  CBS  CAN  CAE  121.80  3.000
 FJK  H17  CAO  H16  106.50  3.000
 FJK  H17  CAO  CBT  108.80  3.000
 FJK  H16  CAO  CBT  112.46  3.000
 FJK  H17  CAO  CAF  110.26  3.000
 FJK  H16  CAO  CAF  107.51  3.000
 FJK  CBT  CAO  CAF  111.20  3.000
 FJK  H18  CAP  CBL  120.38  3.000
 FJK  H18  CAP  CBJ  120.69  3.000
 FJK  CBL  CAP  CBJ  118.93  3.000
 FJK  H19  CAQ  NBW  123.20  3.000
 FJK  H19  CAQ  CBK  132.85  3.000
 FJK  NBW  CAQ  CBK  103.94  3.000
 FJK  H21  CAR  H20  106.38  3.000
 FJK  H21  CAR  CAU  109.77  3.000
 FJK  H20  CAR  CAU  109.58  3.000
 FJK  H21  CAR  CAS  109.35  3.000
 FJK  H20  CAR  CAS  110.45  3.000
 FJK  CAU  CAR  CAS  111.20  3.000
 FJK  H23  CAS  H22  107.09  3.000
 FJK  H23  CAS  CAV  109.36  3.000
 FJK  H22  CAS  CAV  109.09  3.000
 FJK  H23  CAS  CAR  109.89  3.000
 FJK  H22  CAS  CAR  110.58  3.000
 FJK  CAV  CAS  CAR  110.74  3.000
 FJK  H25  CAT  H24  106.32  3.000
 FJK  H25  CAT  NBD  107.71  3.000
 FJK  H24  CAT  NBD  110.63  3.000
 FJK  H25  CAT  CAW  109.33  3.000
 FJK  H24  CAT  CAW  111.32  3.000
 FJK  NBD  CAT  CAW  111.33  3.000
 FJK  H27  CAU  H26  106.99  3.000
 FJK  H27  CAU  CBU  109.82  3.000
 FJK  H26  CAU  CBU  108.81  3.000
 FJK  H27  CAU  CAR  110.60  3.000
 FJK  H26  CAU  CAR  110.04  3.000
 FJK  CBU  CAU  CAR  110.51  3.000
 FJK  H29  CAV  H28  107.41  3.000
 FJK  H29  CAV  NBV  108.63  3.000
 FJK  H28  CAV  NBV  109.04  3.000
 FJK  H29  CAV  CAS  111.60  3.000
 FJK  H28  CAV  CAS  109.90  3.000
 FJK  NBV  CAV  CAS  110.18  3.000
 FJK  H31  CAW  H30  107.62  3.000
 FJK  H31  CAW  NBW  109.03  3.000
 FJK  H30  CAW  NBW  107.68  3.000
 FJK  H31  CAW  CAT  110.76  3.000
 FJK  H30  CAW  CAT  110.78  3.000
 FJK  NBW  CAW  CAT  110.86  3.000
 FJK  H33  CAX  H32  107.12  3.000
 FJK  H33  CAX  OBG  111.15  3.000
 FJK  H32  CAX  OBG  110.91  3.000
 FJK  H33  CAX  CBJ  110.36  3.000
 FJK  H32  CAX  CBJ  110.03  3.000
 FJK  OBG  CAX  CBJ  107.29  3.000
 FJK  OAA  CBH  NBF  123.28  3.000
 FJK  NBF  CBH  NBE  111.83  3.000
 FJK  OAA  CBH  NBE  124.89  3.000
 FJK  OAB  CBI  NBV  126.88  3.000
 FJK  OAB  CBI  CBN  127.32  3.000
 FJK  NBV  CBI  CBN  105.79  3.000
 FJK  CAX  CBJ  CAP  120.13  3.000
 FJK  CAP  CBJ  CAK  118.22  3.000
 FJK  CAX  CBJ  CAK  121.64  3.000
 FJK  NBA  CBK  CAY  124.05  3.000
 FJK  CAY  CBK  CAQ  127.98  3.000
 FJK  NBA  CBK  CAQ  107.97  3.000
 FJK  NBE  CBL  NAZ  119.54  3.000
 FJK  NBE  CBL  CAP  117.56  3.000
 FJK  NAZ  CBL  CAP  122.88  3.000
 FJK  NBF  CBM  CBP  119.39  3.000
 FJK  CBP  CBM  CAI  117.49  3.000
 FJK  NBF  CBM  CAI  123.06  3.000
 FJK  CBP  CBN  CBI  108.70  3.000
 FJK  CBI  CBN  CAJ  128.95  3.000
 FJK  CBP  CBN  CAJ  122.34  3.000
 FJK  NBD  CBO  CBT  121.27  3.000
 FJK  CBT  CBO  CBS  118.59  3.000
 FJK  NBD  CBO  CBS  119.78  3.000
 FJK  CBU  CBP  CBN  109.28  3.000
 FJK  CBN  CBP  CBM  120.71  3.000
 FJK  CBU  CBP  CBM  130.01  3.000
 FJK  NBC  CBQ  CBS  124.90  3.000
 FJK  NBC  CBQ  CAL  119.15  3.000
 FJK  CBS  CBQ  CAL  115.94  3.000
 FJK  H40  CBR  NBC  107.77  3.000
 FJK  H40  CBR  CBT  104.46  3.000
 FJK  NBC  CBR  CBT  115.60  3.000
 FJK  H40  CBR  CAM  107.35  3.000
 FJK  NBC  CBR  CAM  110.59  3.000
 FJK  CBT  CBR  CAM  110.54  3.000
 FJK  CBQ  CBS  CBO  117.21  3.000
 FJK  CBQ  CBS  CAN  119.07  3.000
 FJK  CBO  CBS  CAN  122.50  3.000
 FJK  H41  CBT  CBR  110.05  3.000
 FJK  H41  CBT  CBO  106.71  3.000
 FJK  CBR  CBT  CBO  109.60  3.000
 FJK  H41  CBT  CAO  108.44  3.000
 FJK  CBR  CBT  CAO  106.26  3.000
 FJK  CBO  CBT  CAO  115.74  3.000
 FJK  H36  CBU  NBV  109.35  3.000
 FJK  H36  CBU  CBP  111.45  3.000
 FJK  NBV  CBU  CBP  101.90  3.000
 FJK  H36  CBU  CAU  109.31  3.000
 FJK  NBV  CBU  CAU  109.87  3.000
 FJK  CBP  CBU  CAU  114.67  3.000
 FJK  CBL  NAZ  CAH  117.73  3.000
 FJK  NBB  NBA  CBK  109.18  3.000
 FJK  NBW  NBB  NBA  107.87  3.000
 FJK  CBR  NBC  CBQ  113.85  3.000
 FJK  H37  NBD  CBO  116.14  3.000
 FJK  H37  NBD  CAT  113.43  3.000
 FJK  CBO  NBD  CAT  129.67  3.000
 FJK  H38  NBE  CBL  114.37  3.000
 FJK  H38  NBE  CBH  116.92  3.000
 FJK  CBL  NBE  CBH  127.23  3.000
 FJK  H39  NBF  CBM  116.13  3.000
 FJK  H39  NBF  CBH  118.62  3.000
 FJK  CBM  NBF  CBH  125.06  3.000
 FJK  CBU  NBV  CBI  114.13  3.000
 FJK  CBI  NBV  CAV  125.93  3.000
 FJK  CBU  NBV  CAV  119.10  3.000
 FJK  NBB  NBW  CAW  121.05  3.000
 FJK  NBB  NBW  CAQ  111.03  3.000
 FJK  CAW  NBW  CAQ  127.64  3.000
 FJK  CAY  OBG  CAX  113.69  3.000
 FJK  H35  CAY  H34  106.64  3.000
 FJK  H35  CAY  OBG  111.76  3.000
 FJK  H34  CAY  OBG  111.10  3.000
 FJK  H35  CAY  CBK  110.38  3.000
 FJK  H34  CAY  CBK  110.32  3.000
 FJK  OBG  CAY  CBK  106.68  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
 FJK  CONST_01  CBP  CBM  CAI  CAG     0.00   0.0  0
 FJK  CONST_02  CBP  CBN  CAJ  CAG     0.00   0.0  0
 FJK  CONST_03  CAP  CBJ  CAK  CAH     0.00   0.0  0
 FJK  CONST_04  CAP  CBL  NAZ  CAH     0.00   0.0  0
 FJK  CONST_05  CBN  CBP  CBM  CAI     0.00   0.0  0
 FJK  CONST_06  CBN  CAJ  CAG  CAI     0.00   0.0  0
 FJK  CONST_07  CBM  CAI  CAG  CAJ     0.00   0.0  0
 FJK  CONST_08  CBM  CBP  CBN  CAJ     0.00   0.0  0
 FJK  CONST_09  CBL  NAZ  CAH  CAK     0.00   0.0  0
 FJK  CONST_10  CBL  CAP  CBJ  CAK     0.00   0.0  0
 FJK  CONST_11  NBA  NBB  NBW  CAQ     0.00   0.0  0
 FJK  CONST_12  NBB  NBA  CBK  CAQ     0.00   0.0  0
 FJK  CONST_13  NAZ  CAH  CAK  CBJ     0.00   0.0  0
 FJK  CONST_14  NAZ  CBL  CAP  CBJ     0.00   0.0  0
 FJK  CONST_15  NBB  NBW  CAQ  CBK     0.00   0.0  0
 FJK  CONST_16  NBW  NBB  NBA  CBK     0.00   0.0  0
 FJK  CONST_17  NBW  CAQ  CBK  NBA     0.00   0.0  0
 FJK  CONST_18  CBN  CBI  NBV  CAV   180.00   0.0  0
 FJK  CONST_19  CBU  NBV  CBI  CBN     0.00   0.0  0
 FJK  CONST_20  NBF  CBM  CAI  CAG   180.00   0.0  0
 FJK  CONST_21  CAX  CBJ  CAK  CAH   180.00   0.0  0
 FJK  CONST_22  NBE  CBL  NAZ  CAH   180.00   0.0  0
 FJK  CONST_23  NBA  NBB  NBW  CAW   180.00   0.0  0
 FJK  CONST_24  CBK  CAQ  NBW  CAW   180.00   0.0  0
 FJK  CONST_25  CBL  CAP  CBJ  CAX   180.00   0.0  0
 FJK  CONST_26  NBW  CAQ  CBK  CAY   180.00   0.0  0
 FJK  CONST_27  NBB  NBA  CBK  CAY   180.00   0.0  0
 FJK  CONST_28  NBE  CBL  CAP  CBJ   180.00   0.0  0
 FJK  CONST_29  NBF  CBM  CBP  CBN   180.00   0.0  0
 FJK  CONST_30  NBF  CBM  CBP  CBU     0.00   0.0  0
 FJK  CONST_31  OAB  CBI  NBV  CAV     0.00   0.0  0
 FJK  CONST_32  OAB  CBI  NBV  CBU   180.00   0.0  0
 FJK  CONST_33  H10  CAJ  CAG  CAI   180.00   0.0  0
 FJK  CONST_34  H9   CAI  CAG  CAJ   180.00   0.0  0
 FJK  CONST_35  H18  CAP  CBJ  CAK   180.00   0.0  0
 FJK  CONST_36  H11  CAK  CBJ  CAP   180.00   0.0  0
 FJK  CONST_37  H8   CAH  CAK  CBJ   180.00   0.0  0
 FJK  CONST_38  H7   CAG  CAI  CBM   180.00   0.0  0
 FJK  CONST_39  H19  CAQ  CBK  NBA   180.00   0.0  0
 FJK  CONST_45  H38  NBE  CBL  CAP     0.00   0.0  0
 FJK  CONST_46  OAA  CBH  NBE  CBL     0.00   0.0  0
 FJK  CONST_47  OAA  CBH  NBF  CBM     0.00   0.0  0
 FJK  CONST_48  NBF  CBH  NBE  CBL   180.00   0.0  0
 FJK  CONST_49  NBE  CBH  NBF  CBM   180.00   0.0  0
 FJK  Var_01    CBT  CAO  CAF  CAD    57.26  30.0  1
 FJK  Var_02    CBR  CAM  CAD  CAF    53.47  30.0  1
 FJK  Var_03    CAO  CAF  CAD  CAM   -52.19  30.0  1
 FJK  Var_04    CBT  CBO  CBS  CAN  -175.32  30.0  1
 FJK  Var_05    NBV  CAV  CAS  CAR   -51.56  30.0  1
 FJK  Var_06    CBU  CAU  CAR  CAS   -55.85  30.0  1
 FJK  Var_07    CBU  NBV  CAV  CAS    52.65  30.0  1
 FJK  Var_08    CAV  CAS  CAR  CAU    55.75  30.0  1
 FJK  Var_09    CBS  CBQ  NBC  CBR   -11.71  30.0  1
 FJK  Var_10    OBG  CAX  CBJ  CAK   112.93  30.0  3
 FJK  Var_11    CAT  CAW  NBW  CAQ   101.39  30.0  2
 FJK  Var_12    OBG  CAY  CBK  CAQ   -15.74  30.0  2
 FJK  Var_13    CBO  NBD  CAT  CAW   105.80  30.0  2
 FJK  Var_14    CBK  CAY  OBG  CAX   174.26  30.0  3
 FJK  Var_15    CBJ  CAX  OBG  CAY   179.77  30.0  2
 FJK  Var_16    NBW  CAW  CAT  NBD  -167.30  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
 FJK  chir_01  CBR  CBT  CAM  NBC  negativ
 FJK  chir_02  CBT  CAO  CBO  CBR  negativ
 FJK  chir_03  CBU  CAU  CBP  NBV  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
 FJK  plan-1  CAQ  0.020
 FJK  plan-1  CAW  0.020
 FJK  plan-1  CBK  0.020
 FJK  plan-1  NBA  0.020
 FJK  plan-1  NBB  0.020
 FJK  plan-1  NBW  0.020
 FJK  plan-1  H19  0.020
 FJK  plan-1  CAY  0.020
 FJK  plan-2  CAG  0.020
 FJK  plan-2  CAI  0.020
 FJK  plan-2  CAJ  0.020
 FJK  plan-2  CAV  0.020
 FJK  plan-2  CBI  0.020
 FJK  plan-2  CBM  0.020
 FJK  plan-2  CBN  0.020
 FJK  plan-2  CBP  0.020
 FJK  plan-2  CBU  0.020
 FJK  plan-2  NBF  0.020
 FJK  plan-2  NBV  0.020
 FJK  plan-2  H7   0.020
 FJK  plan-2  H9   0.020
 FJK  plan-2  H10  0.020
 FJK  plan-2  OAB  0.020
 FJK  plan-3  CAH  0.020
 FJK  plan-3  CAK  0.020
 FJK  plan-3  CAP  0.020
 FJK  plan-3  CAX  0.020
 FJK  plan-3  CBJ  0.020
 FJK  plan-3  CBL  0.020
 FJK  plan-3  NAZ  0.020
 FJK  plan-3  NBE  0.020
 FJK  plan-3  H8   0.020
 FJK  plan-3  H11  0.020
 FJK  plan-3  H18  0.020
 FJK  plan-4  CAC  0.020
 FJK  plan-4  CAE  0.020
 FJK  plan-4  CAL  0.020
 FJK  plan-4  CAN  0.020
 FJK  plan-4  CBO  0.020
 FJK  plan-4  CBQ  0.020
 FJK  plan-4  CBS  0.020
 FJK  plan-4  NBC  0.020
 FJK  plan-4  H1   0.020
 FJK  plan-4  H4   0.020
 FJK  plan-4  H12  0.020
 FJK  plan-4  H15  0.020
 FJK  plan-5  CBH  0.020
 FJK  plan-5  CBL  0.020
 FJK  plan-5  CBM  0.020
 FJK  plan-5  NBE  0.020
 FJK  plan-5  NBF  0.020
 FJK  plan-5  OAA  0.020
 FJK  plan-5  H38  0.020
 FJK  plan-5  H39  0.020

