# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:53:15 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: ~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(c(Nc3cccc(NC(=O)C=C)c3)n2)C(F)(F)F)N4CCN(CC4)C(C)=O
#
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
 8JC  8JC  ~{N}-[3-[[2-[[4-(4-ethanoylpiperazin-1-yl)-2-methoxy-phenyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide  ligand  68  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8JC
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
 8JC  C4   C  CR6   0   0.576   -2.5982   1.1952  -0.6612
 8JC  C5   C  CR6   0  -0.455   -2.1727   2.5420  -0.8243
 8JC  C6   C  CR16  0  -0.015   -0.8140   2.7571  -0.6945
 8JC  N1   N  N     0  -0.475    0.0704   1.8095  -0.4341
 8JC  N3   N  N     0  -0.512   -1.7188   0.2484  -0.4032
 8JC  C2   C  CR6   0   0.606   -0.4312   0.5818  -0.3006
 8JC  CAA  C  CH3   0  -0.437    2.4964  -3.5453  -1.6036
 8JC  CAB  C  CH3   0  -0.806   10.6964  -0.0810  -0.7618
 8JC  CAK  C  CR16  0  -0.242   -4.4920  -2.7842  -1.1687
 8JC  CAL  C  CR16  0  -0.362   -5.7301  -2.9060  -0.5656
 8JC  CAM  C  CR16  0  -0.302   -3.8418  -1.5619  -1.2446
 8JC  CAN  C  CR16  0  -0.389    3.8425   0.5192   0.9941
 8JC  CAO  C  CR16  0  -0.264    2.4616   0.5516   0.8417
 8JC  CAQ  C  CR16  0  -0.434   -5.7062  -0.5487  -0.0802
 8JC  CAR  C  CR16  0  -0.481    3.9095  -1.5390  -0.2356
 8JC  CAS  C  C2    0  -0.466  -10.5397  -1.0215   2.4306
 8JC  CAT  C  C1    0  -0.337   -9.6505  -1.7232   1.7372
 8JC  CAU  C  CH2   0  -0.307    7.9976  -0.1972   1.9211
 8JC  CAV  C  CH2   0  -0.318    8.1639  -1.3549  -0.1837
 8JC  CAW  C  CH2   0  -0.307    6.6081   0.2934   1.5496
 8JC  CAX  C  CH2   0  -0.294    6.7746  -0.8657  -0.5546
 8JC  CBI  C  CR6   0   0.395   -6.3522  -1.7810  -0.0194
 8JC  CBJ  C  CR6   0   0.396   -4.4551  -0.4437  -0.6880
 8JC  CBK  C  CR6   0   0.387    4.5901  -0.5314   0.4645
 8JC  CBM  C  CR6   0   0.231    1.7895  -0.4242   0.1276
 8JC  CBN  C  CR6   0   0.367    2.5384  -1.4837  -0.4176
 8JC  CBT  C  CT    0   1.077   -3.0970   3.6523  -1.1579
 8JC  FAG  F  F     0  -0.298   -2.4714   4.8271  -1.2472
 8JC  FAH  F  F     0  -0.317   -3.7310   3.4579  -2.3281
 8JC  FAI  F  F     0  -0.325   -4.0723   3.8023  -0.2376
 8JC  NBC  N  NH1   0  -0.787   -3.9048   0.8457  -0.7637
 8JC  NBD  N  NH1   0  -0.739    0.3973  -0.4489  -0.0361
 8JC  NBR  N  NT    0  -0.445    8.7951  -0.4310   0.7351
 8JC  NBS  N  NT    0  -0.525    5.9720  -0.6382   0.6396
 8JC  OAE  O  O     0  -0.507   10.4114   1.0237   1.3306
 8JC  OAF  O  O     0  -0.468   -8.1435   0.0815   1.3741
 8JC  OBE  O  O2    0  -0.473    1.8272  -2.4164  -1.0780
 8JC  H1   H  HCR6  0   0.281   -0.4064   3.7543  -0.8129
 8JC  H2   H  HCH3  0   0.230    3.2423  -3.2662  -2.3521
 8JC  H3   H  HCH3  0   0.231    2.9833  -4.1313  -0.8202
 8JC  H4   H  HCH3  0   0.263    1.7357  -4.1589  -2.0793
 8JC  H5   H  HCH3  0   0.265   10.1191   0.2231  -1.6361
 8JC  H6   H  HCH3  0   0.269   11.6351   0.4666  -0.7668
 8JC  H7   H  HCH3  0   0.266   10.9161  -1.1435  -0.8675
 8JC  H8   H  HCR6  0   0.264   -4.0241  -3.6604  -1.5976
 8JC  H9   H  HCR6  0   0.272   -6.2173  -3.8723  -0.5172
 8JC  H10  H  HCR6  0   0.269   -2.8839  -1.4886  -1.7341
 8JC  H11  H  HCR6  0   0.265    4.3168   1.3284   1.5304
 8JC  H12  H  HCR6  0   0.263    1.9074   1.3702   1.2761
 8JC  H13  H  HCR6  0   0.292   -6.1622   0.3319   0.3444
 8JC  H14  H  HCR6  0   0.285    4.4669  -2.3820  -0.6193
 8JC  H15  H  H     0   0.266  -11.4426  -1.4815   2.8065
 8JC  H16  H  H     0   0.262  -10.3949   0.0288   2.6474
 8JC  H18  H  H     0   0.276   -9.8199  -2.7754   1.5369
 8JC  H20  H  HCH2  0   0.269    8.4882   0.5354   2.5556
 8JC  H21  H  HCH2  0   0.244    7.9158  -1.1313   2.4863
 8JC  H22  H  HCH2  0   0.249    8.0876  -2.3383   0.2911
 8JC  H23  H  HCH2  0   0.279    8.7527  -1.4735  -1.0889
 8JC  H24  H  HCH2  0   0.259    6.0215   0.3630   2.4663
 8JC  H25  H  HCH2  0   0.220    6.6798   1.3054   1.1231
 8JC  H26  H  HCH2  0   0.224    6.8570   0.0556  -1.1507
 8JC  H27  H  HCH2  0   0.261    6.3082  -1.6189  -1.1865
 8JC  H28  H  HNH1  0   0.421   -7.9334  -2.9329   0.5269
 8JC  H29  H  HNH1  0   0.410   -4.5888   1.5825  -0.7206
 8JC  H30  H  HNH1  0   0.402   -0.0503  -1.3528  -0.0322
 8JC  NBB  N  NH1   0  -0.763   -7.6009  -1.9814   0.5709
 8JC  CBG  C  C     0   0.516    9.9598   0.2217   0.5221
 8JC  CBH  C  C     0   0.540   -8.4051  -1.1000   1.2210

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
 8JC  FAI  CBT  single    1.349  0.020  1.349
 8JC  FAH  CBT  single    1.345  0.020  1.345
 8JC  FAG  CBT  single    1.334  0.020  1.334
 8JC  CBT  C5   single    1.483  0.020  1.483
 8JC  C5   C6   aromatic  1.382  0.020  1.382
 8JC  C5   C4   aromatic  1.422  0.020  1.422
 8JC  C6   N1   aromatic  1.322  0.020  1.322
 8JC  NBC  C4   single    1.356  0.020  1.356
 8JC  NBC  CBJ  single    1.404  0.020  1.404
 8JC  C4   N3   aromatic  1.318  0.020  1.318
 8JC  CBJ  CAM  aromatic  1.392  0.020  1.392
 8JC  CBJ  CAQ  aromatic  1.395  0.020  1.395
 8JC  CAM  CAK  aromatic  1.387  0.020  1.387
 8JC  N1   C2   aromatic  1.333  0.020  1.333
 8JC  CAQ  CBI  aromatic  1.393  0.020  1.393
 8JC  OAF  CBH  double    1.220  0.020  1.220
 8JC  N3   C2   aromatic  1.334  0.020  1.334
 8JC  CAK  CAL  aromatic  1.383  0.020  1.383
 8JC  C2   NBD  single    1.349  0.020  1.349
 8JC  CBI  CAL  aromatic  1.397  0.020  1.397
 8JC  CBI  NBB  single    1.396  0.020  1.396
 8JC  CBH  NBB  single    1.359  0.020  1.359
 8JC  CBH  CAT  single    1.485  0.020  1.485
 8JC  CAS  CAT  double    1.328  0.020  1.328
 8JC  NBD  CBM  single    1.402  0.020  1.402
 8JC  CAO  CBM  aromatic  1.383  0.020  1.383
 8JC  CAO  CAN  aromatic  1.390  0.020  1.390
 8JC  CBM  CBN  aromatic  1.407  0.020  1.407
 8JC  CAN  CBK  aromatic  1.394  0.020  1.394
 8JC  CBN  OBE  single    1.346  0.020  1.346
 8JC  CBN  CAR  aromatic  1.384  0.020  1.384
 8JC  OBE  CAA  single    1.414  0.020  1.414
 8JC  CBK  CAR  aromatic  1.403  0.020  1.403
 8JC  CBK  NBS  single    1.397  0.020  1.397
 8JC  CAW  NBS  single    1.449  0.020  1.449
 8JC  CAW  CAU  single    1.520  0.020  1.520
 8JC  NBS  CAX  single    1.457  0.020  1.457
 8JC  CAU  NBR  single    1.448  0.020  1.448
 8JC  CAX  CAV  single    1.519  0.020  1.519
 8JC  NBR  CAV  single    1.448  0.020  1.448
 8JC  NBR  CBG  single    1.352  0.020  1.352
 8JC  OAE  CBG  double    1.225  0.020  1.225
 8JC  CBG  CAB  single    1.511  0.020  1.511
 8JC  C6   H1   single    0.930  0.020  1.080
 8JC  CAA  H2   single    0.970  0.020  1.090
 8JC  CAA  H3   single    0.970  0.020  1.090
 8JC  CAA  H4   single    0.970  0.020  1.090
 8JC  CAB  H5   single    0.970  0.020  1.090
 8JC  CAB  H6   single    0.970  0.020  1.090
 8JC  CAB  H7   single    0.970  0.020  1.090
 8JC  CAK  H8   single    0.930  0.020  1.080
 8JC  CAL  H9   single    0.930  0.020  1.080
 8JC  CAM  H10  single    0.930  0.020  1.080
 8JC  CAN  H11  single    0.930  0.020  1.080
 8JC  CAO  H12  single    0.930  0.020  1.080
 8JC  CAQ  H13  single    0.930  0.020  1.080
 8JC  CAR  H14  single    0.930  0.020  1.080
 8JC  CAS  H15  single    0.930  0.020  1.080
 8JC  CAS  H16  single    0.930  0.020  1.080
 8JC  CAT  H18  single    0.930  0.020  1.080
 8JC  CAU  H20  single    0.970  0.020  1.090
 8JC  CAU  H21  single    0.970  0.020  1.090
 8JC  CAV  H22  single    0.970  0.020  1.090
 8JC  CAV  H23  single    0.970  0.020  1.090
 8JC  CAW  H24  single    0.970  0.020  1.090
 8JC  CAW  H25  single    0.970  0.020  1.090
 8JC  CAX  H26  single    0.970  0.020  1.090
 8JC  CAX  H27  single    0.970  0.020  1.090
 8JC  NBB  H28  single    0.860  0.020  1.020
 8JC  NBC  H29  single    0.860  0.020  1.020
 8JC  NBD  H30  single    0.860  0.020  1.020

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
 8JC  NBC  C4   N3   118.20  3.000
 8JC  N3   C4   C5   120.22  3.000
 8JC  NBC  C4   C5   121.58  3.000
 8JC  CBT  C5   C6   121.17  3.000
 8JC  C6   C5   C4   115.53  3.000
 8JC  CBT  C5   C4   123.27  3.000
 8JC  H1   C6   N1   115.43  3.000
 8JC  H1   C6   C5   120.19  3.000
 8JC  N1   C6   C5   124.38  3.000
 8JC  C2   N1   C6   115.36  3.000
 8JC  C2   N3   C4   118.67  3.000
 8JC  NBD  C2   N3   114.65  3.000
 8JC  NBD  C2   N1   119.50  3.000
 8JC  N3   C2   N1   125.85  3.000
 8JC  H4   CAA  H3   108.83  3.000
 8JC  H4   CAA  H2   108.79  3.000
 8JC  H3   CAA  H2   108.89  3.000
 8JC  H4   CAA  OBE  106.39  3.000
 8JC  H3   CAA  OBE  111.87  3.000
 8JC  H2   CAA  OBE  111.95  3.000
 8JC  H7   CAB  H6   108.46  3.000
 8JC  H7   CAB  H5   107.49  3.000
 8JC  H6   CAB  H5   108.24  3.000
 8JC  H7   CAB  CBG  112.08  3.000
 8JC  H6   CAB  CBG  108.91  3.000
 8JC  H5   CAB  CBG  111.54  3.000
 8JC  H8   CAK  CAM  119.29  3.000
 8JC  H8   CAK  CAL  119.27  3.000
 8JC  CAM  CAK  CAL  121.44  3.000
 8JC  H9   CAL  CBI  120.04  3.000
 8JC  H9   CAL  CAK  120.06  3.000
 8JC  CBI  CAL  CAK  119.90  3.000
 8JC  H10  CAM  CBJ  121.23  3.000
 8JC  H10  CAM  CAK  120.10  3.000
 8JC  CBJ  CAM  CAK  118.67  3.000
 8JC  H11  CAN  CBK  121.18  3.000
 8JC  H11  CAN  CAO  118.24  3.000
 8JC  CBK  CAN  CAO  120.58  3.000
 8JC  H12  CAO  CBM  119.54  3.000
 8JC  H12  CAO  CAN  118.92  3.000
 8JC  CBM  CAO  CAN  121.53  3.000
 8JC  H13  CAQ  CBJ  119.29  3.000
 8JC  H13  CAQ  CBI  120.60  3.000
 8JC  CBJ  CAQ  CBI  120.11  3.000
 8JC  H14  CAR  CBN  119.69  3.000
 8JC  H14  CAR  CBK  119.14  3.000
 8JC  CBN  CAR  CBK  121.16  3.000
 8JC  H16  CAS  H15  117.07  3.000
 8JC  H16  CAS  CAT  121.86  3.000
 8JC  H15  CAS  CAT  121.07  3.000
 8JC  H18  CAT  CBH  118.29  3.000
 8JC  H18  CAT  CAS  120.30  3.000
 8JC  CBH  CAT  CAS  121.41  3.000
 8JC  H21  CAU  H20  107.92  3.000
 8JC  H21  CAU  NBR  109.04  3.000
 8JC  H20  CAU  NBR  109.79  3.000
 8JC  H21  CAU  CAW  109.47  3.000
 8JC  H20  CAU  CAW  109.76  3.000
 8JC  NBR  CAU  CAW  110.82  3.000
 8JC  H23  CAV  H22  107.52  3.000
 8JC  H23  CAV  NBR  111.24  3.000
 8JC  H22  CAV  NBR  109.17  3.000
 8JC  H23  CAV  CAX  109.11  3.000
 8JC  H22  CAV  CAX  109.35  3.000
 8JC  NBR  CAV  CAX  110.38  3.000
 8JC  H25  CAW  H24  107.58  3.000
 8JC  H25  CAW  NBS  112.10  3.000
 8JC  H24  CAW  NBS  109.44  3.000
 8JC  H25  CAW  CAU  109.39  3.000
 8JC  H24  CAW  CAU  107.88  3.000
 8JC  NBS  CAW  CAU  110.32  3.000
 8JC  H27  CAX  H26  107.27  3.000
 8JC  H27  CAX  NBS  110.37  3.000
 8JC  H26  CAX  NBS  110.77  3.000
 8JC  H27  CAX  CAV  108.12  3.000
 8JC  H26  CAX  CAV  109.48  3.000
 8JC  NBS  CAX  CAV  110.74  3.000
 8JC  NBB  CBI  CAQ  124.09  3.000
 8JC  NBB  CBI  CAL  116.63  3.000
 8JC  CAQ  CBI  CAL  119.27  3.000
 8JC  NBC  CBJ  CAQ  116.37  3.000
 8JC  CAQ  CBJ  CAM  120.61  3.000
 8JC  NBC  CBJ  CAM  122.93  3.000
 8JC  NBS  CBK  CAR  119.18  3.000
 8JC  NBS  CBK  CAN  122.71  3.000
 8JC  CAR  CBK  CAN  118.08  3.000
 8JC  NBD  CBM  CBN  118.03  3.000
 8JC  CBN  CBM  CAO  118.19  3.000
 8JC  NBD  CBM  CAO  123.72  3.000
 8JC  OBE  CBN  CBM  115.50  3.000
 8JC  OBE  CBN  CAR  124.07  3.000
 8JC  CBM  CBN  CAR  120.41  3.000
 8JC  FAI  CBT  FAH  105.59  3.000
 8JC  FAH  CBT  FAG  106.87  3.000
 8JC  FAI  CBT  FAG  106.66  3.000
 8JC  FAG  CBT  C5   112.47  3.000
 8JC  FAH  CBT  C5   112.42  3.000
 8JC  FAI  CBT  C5   112.36  3.000
 8JC  H29  NBC  CBJ  113.81  3.000
 8JC  H29  NBC  C4   117.57  3.000
 8JC  CBJ  NBC  C4   127.60  3.000
 8JC  H30  NBD  CBM  117.13  3.000
 8JC  H30  NBD  C2   114.39  3.000
 8JC  CBM  NBD  C2   128.28  3.000
 8JC  CBG  NBR  CAV  125.71  3.000
 8JC  CBG  NBR  CAU  121.70  3.000
 8JC  CAV  NBR  CAU  112.50  3.000
 8JC  CBK  NBS  CAX  117.01  3.000
 8JC  CAX  NBS  CAW  111.92  3.000
 8JC  CBK  NBS  CAW  117.63  3.000
 8JC  CBN  OBE  CAA  119.05  3.000
 8JC  H28  NBB  CBI  114.32  3.000
 8JC  H28  NBB  CBH  115.95  3.000
 8JC  CBI  NBB  CBH  129.70  3.000
 8JC  OAE  CBG  NBR  121.98  3.000
 8JC  OAE  CBG  CAB  120.81  3.000
 8JC  NBR  CBG  CAB  117.20  3.000
 8JC  OAF  CBH  NBB  124.15  3.000
 8JC  NBB  CBH  CAT  112.98  3.000
 8JC  OAF  CBH  CAT  122.87  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
 8JC  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 8JC  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 8JC  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 8JC  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 8JC  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 8JC  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 8JC  CONST_07  CAQ  CBJ  CAM  CAK     0.00   0.0  0
 8JC  CONST_08  CAQ  CBI  CAL  CAK     0.00   0.0  0
 8JC  CONST_09  CBJ  CAM  CAK  CAL     0.00   0.0  0
 8JC  CONST_10  CBJ  CAQ  CBI  CAL     0.00   0.0  0
 8JC  CONST_11  CBI  CAQ  CBJ  CAM     0.00   0.0  0
 8JC  CONST_12  CBI  CAL  CAK  CAM     0.00   0.0  0
 8JC  CONST_13  CBN  CBM  CAO  CAN     0.00   0.0  0
 8JC  CONST_14  CBN  CAR  CBK  CAN     0.00   0.0  0
 8JC  CONST_15  CAR  CBN  CBM  CAO     0.00   0.0  0
 8JC  CONST_16  CAR  CBK  CAN  CAO     0.00   0.0  0
 8JC  CONST_17  CBM  CAO  CAN  CBK     0.00   0.0  0
 8JC  CONST_18  CBM  CBN  CAR  CBK     0.00   0.0  0
 8JC  CONST_19  NBS  CBK  CAN  CAO   180.00   0.0  0
 8JC  CONST_20  NBS  CBK  CAR  CBN   180.00   0.0  0
 8JC  CONST_21  NBD  C2   N3   C4    180.00   0.0  0
 8JC  CONST_22  NBC  C4   C5   C6    180.00   0.0  0
 8JC  CONST_23  NBD  C2   N1   C6    180.00   0.0  0
 8JC  CONST_24  CBT  C5   C6   N1    180.00   0.0  0
 8JC  CONST_25  CBT  C5   C4   N3    180.00   0.0  0
 8JC  CONST_26  NBC  C4   N3   C2    180.00   0.0  0
 8JC  CONST_27  NBC  CBJ  CAM  CAK   180.00   0.0  0
 8JC  CONST_28  NBB  CBI  CAL  CAK   180.00   0.0  0
 8JC  CONST_29  NBD  CBM  CAO  CAN   180.00   0.0  0
 8JC  CONST_30  OBE  CBN  CBM  CAO   180.00   0.0  0
 8JC  CONST_31  NBD  CBM  CBN  CAR   180.00   0.0  0
 8JC  CONST_32  NBC  CBJ  CAQ  CBI   180.00   0.0  0
 8JC  CONST_33  NBB  CBI  CAQ  CBJ   180.00   0.0  0
 8JC  CONST_34  OBE  CBN  CAR  CBK   180.00   0.0  0
 8JC  CONST_35  H1   C6   C5   C4    180.00   0.0  0
 8JC  CONST_36  H10  CAM  CAK  CAL   180.00   0.0  0
 8JC  CONST_37  H13  CAQ  CBI  CAL   180.00   0.0  0
 8JC  CONST_38  H9   CAL  CAK  CAM   180.00   0.0  0
 8JC  CONST_39  H14  CAR  CBK  CAN   180.00   0.0  0
 8JC  CONST_40  H11  CAN  CBK  CAR   180.00   0.0  0
 8JC  CONST_41  H8   CAK  CAL  CBI   180.00   0.0  0
 8JC  CONST_42  H12  CAO  CAN  CBK   180.00   0.0  0
 8JC  CONST_43  CAU  NBR  CBG  CAB   180.00   0.0  0
 8JC  CONST_44  CAV  NBR  CBG  CAB     0.00   0.0  0
 8JC  CONST_45  OAE  CBG  NBR  CAU     0.00   0.0  0
 8JC  CONST_46  OAE  CBG  NBR  CAV   180.00   0.0  0
 8JC  CONST_47  CBH  NBB  CBI  CAL   180.00   0.0  0
 8JC  CONST_48  CBH  NBB  CBI  CAQ     0.00   0.0  0
 8JC  CONST_49  H28  NBB  CBI  CAL     0.00   0.0  0
 8JC  CONST_50  CBI  NBB  CBH  CAT   180.00   0.0  0
 8JC  CONST_51  OAF  CBH  NBB  CBI     0.00   0.0  0
 8JC  Var_01    CAW  NBS  CBK  CAN     7.98  30.0  2
 8JC  Var_02    CBK  NBS  CAW  CAU   164.02  30.0  1
 8JC  Var_03    CAX  CAV  NBR  CAU    55.63  30.0  1
 8JC  Var_04    CAW  CAU  NBR  CAV   -55.93  30.0  1
 8JC  Var_05    NBS  CAW  CAU  NBR    55.24  30.0  1
 8JC  Var_06    NBS  CAX  CAV  NBR   -54.99  30.0  1
 8JC  Var_07    CAM  CBJ  NBC  C4    -38.70  30.0  2
 8JC  Var_08    CBJ  NBC  C4   C5    176.81  30.0  2
 8JC  Var_09    CBM  NBD  C2   N1     -0.11  30.0  2
 8JC  Var_10    CAO  CBM  NBD  C2     42.25  30.0  2
 8JC  Var_11    FAI  CBT  C5   C4     59.03  30.0  3
 8JC  Var_12    CBM  CBN  OBE  CAA  -177.16  30.0  1
 8JC  Var_13    H2   CAA  OBE  CBN   -61.81  30.0  3
 8JC  Var_14    H5   CAB  CBG  NBR    63.97  30.0  3
 8JC  Var_15    OAF  CBH  CAT  CAS    -1.72  30.0  1
 8JC  Var_16    H15  CAS  CAT  CBH  -179.79   0.0  2

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
 8JC  plan-1  C4   0.020
 8JC  plan-1  C5   0.020
 8JC  plan-1  C6   0.020
 8JC  plan-1  N1   0.020
 8JC  plan-1  N3   0.020
 8JC  plan-1  C2   0.020
 8JC  plan-1  CBT  0.020
 8JC  plan-1  NBC  0.020
 8JC  plan-1  NBD  0.020
 8JC  plan-1  H1   0.020
 8JC  plan-2  CAS  0.020
 8JC  plan-2  CAT  0.020
 8JC  plan-2  H15  0.020
 8JC  plan-2  H16  0.020
 8JC  plan-2  H18  0.020
 8JC  plan-2  CBH  0.020
 8JC  plan-3  CAN  0.020
 8JC  plan-3  CAO  0.020
 8JC  plan-3  CAR  0.020
 8JC  plan-3  CBK  0.020
 8JC  plan-3  CBM  0.020
 8JC  plan-3  CBN  0.020
 8JC  plan-3  NBD  0.020
 8JC  plan-3  NBS  0.020
 8JC  plan-3  OBE  0.020
 8JC  plan-3  H11  0.020
 8JC  plan-3  H12  0.020
 8JC  plan-3  H14  0.020
 8JC  plan-4  CAK  0.020
 8JC  plan-4  CAL  0.020
 8JC  plan-4  CAM  0.020
 8JC  plan-4  CAQ  0.020
 8JC  plan-4  CBI  0.020
 8JC  plan-4  CBJ  0.020
 8JC  plan-4  NBC  0.020
 8JC  plan-4  H8   0.020
 8JC  plan-4  H9   0.020
 8JC  plan-4  H10  0.020
 8JC  plan-4  H13  0.020
 8JC  plan-4  NBB  0.020
 8JC  plan-5  CAT  0.020
 8JC  plan-5  CBI  0.020
 8JC  plan-5  OAF  0.020
 8JC  plan-5  H28  0.020
 8JC  plan-5  NBB  0.020
 8JC  plan-5  CBH  0.020
 8JC  plan-6  CAB  0.020
 8JC  plan-6  CAU  0.020
 8JC  plan-6  CAV  0.020
 8JC  plan-6  NBR  0.020
 8JC  plan-6  OAE  0.020
 8JC  plan-6  CBG  0.020

