# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:46:36 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(NC(=O)c2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3)ccc1CN6CCNCC6
#
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
 J8A  J8A  3-{2-[(cyclopropanecarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(piperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide  ligand  68  41  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_J8A
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
 J8A  CAF  C  CR16  0  -0.217   -0.8262   4.8846   0.0552
 J8A  CAG  C  CR16  0  -0.306    0.1560   3.9740  -0.3002
 J8A  CAH  C  CR16  0  -0.339   -2.1412   4.4767   0.2072
 J8A  CAI  C  CR16  0  -0.295    3.3245   0.0383  -1.6388
 J8A  CAJ  C  CR16  0  -0.291    4.5236  -0.6481  -1.7551
 J8A  CAK  C  CR16  0  -0.332   -4.9629   3.5559   0.4260
 J8A  CAL  C  CR16  0  -0.198   -6.2522   3.0798   0.5673
 J8A  CAM  C  CR16  0  -0.304   -1.5132   2.2424  -0.3814
 J8A  CAN  C  CR16  0  -0.408    4.3293   1.3610   0.0885
 J8A  CAO  C  CH2   0  -0.325    8.3760  -3.8842   1.0364
 J8A  CAP  C  CH2   0  -0.317    6.0432  -4.3280   0.8257
 J8A  CAQ  C  CH2   0  -0.462   -9.5935  -4.6197   0.7845
 J8A  CAR  C  CH2   0  -0.462   -9.8399  -4.3973  -0.6579
 J8A  CAS  C  CH2   0  -0.284    8.2853  -2.8589  -0.0858
 J8A  CAT  C  CH2   0  -0.288    5.9490  -3.3064  -0.2985
 J8A  CAU  C  CH2   0  -0.382    6.8654  -1.2389  -1.1442
 J8A  NAV  N  N     0  -0.448   -7.6439   1.0329   0.5183
 J8A  NAW  N  N     0  -0.450   -4.1089   1.3698   0.0068
 J8A  NAX  N  NH1   0  -0.580    7.3620  -4.9221   0.9609
 J8A  NAY  N  NH1   0  -0.768    2.0703   1.8218  -0.4762
 J8A  NAZ  N  NH1   0  -0.722   -8.4867  -1.1146   0.3612
 J8A  OAA  O  O     0  -0.453    0.4860   0.6560  -1.6177
 J8A  OAB  O  O     0  -0.455   -7.3017  -2.9723  -0.1004
 J8A  CBC  C  C     0   0.612   -8.3789  -2.4638   0.1500
 J8A  CBD  C  CR6   0   0.415    3.2152   1.0530  -0.6939
 J8A  CBE  C  CR6   0  -0.020   -0.1887   2.6412  -0.5144
 J8A  CBF  C  CR6   0   0.087   -2.5066   3.1460  -0.0080
 J8A  CBG  C  CR6   0   0.141    5.6367  -0.3795  -0.9700
 J8A  CBH  C  CR6   0   0.234   -3.9033   2.6790   0.1479
 J8A  CBI  C  CR5   0   0.309   -7.4504  -0.2274   0.3168
 J8A  CBJ  C  CR6   0  -0.243    5.5183   0.6622  -0.0391
 J8A  CBK  C  CR56  0   0.288   -6.4626   1.7141   0.4226
 J8A  CBL  C  CR56  0  -0.061   -5.3365   0.9301   0.1402
 J8A  CBM  C  CH1   0  -0.466   -9.6479  -3.2078   0.2527
 J8A  CBO  C  CT    0   1.056    6.6871   1.0946   0.8028
 J8A  NBN  N  NT    0  -0.390    6.9571  -2.2776  -0.1359
 J8A  SBA  S  S2    0   0.222   -5.8113  -0.7447  -0.0129
 J8A  FAC  F  F     0  -0.303    6.3609   2.0596   1.6714
 J8A  FAD  F  F     0  -0.301    7.2125   0.1008   1.5216
 J8A  FAE  F  F     0  -0.318    7.6788   1.5917   0.0435
 J8A  H1   H  HCR6  0   0.271   -0.5667   5.9225   0.2133
 J8A  H2   H  HCR6  0   0.267    1.1724   4.3232  -0.4331
 J8A  H3   H  HCR6  0   0.262   -2.8752   5.2168   0.4946
 J8A  H4   H  HCR6  0   0.287    2.5014  -0.2273  -2.2807
 J8A  H5   H  HCR6  0   0.265    4.5912  -1.4388  -2.4923
 J8A  H6   H  HCR6  0   0.277   -4.7933   4.6174   0.5290
 J8A  H7   H  HCR6  0   0.280   -7.0737   3.7511   0.7803
 J8A  H8   H  HCR6  0   0.263   -1.7795   1.2103  -0.5615
 J8A  H9   H  HCR6  0   0.284    4.2451   2.1685   0.8038
 J8A  H11  H  HCH2  0   0.219    8.2667  -3.3668   1.9950
 J8A  H12  H  HCH2  0   0.219    5.7878  -3.8395   1.7714
 J8A  H13  H  HCH2  0   0.233    5.3074  -5.1178   0.6637
 J8A  H14  H  HCH2  0   0.270  -10.4197  -4.9236   1.4128
 J8A  H15  H  HCH2  0   0.265   -8.6256  -4.9964   1.0878
 J8A  H16  H  HCH2  0   0.265   -9.0433  -4.6189  -1.3558
 J8A  H17  H  HCH2  0   0.270  -10.8391  -4.5443  -1.0449
 J8A  H18  H  HCH2  0   0.230    9.0168  -2.0653   0.0878
 J8A  H19  H  HCH2  0   0.183    8.5580  -3.3415  -1.0427
 J8A  H20  H  HCH2  0   0.181    6.0494  -3.8238  -1.2720
 J8A  H21  H  HCH2  0   0.239    4.9560  -2.8512  -0.2866
 J8A  H22  H  HCH2  0   0.222    6.8424  -1.6623  -2.1626
 J8A  H23  H  HCH2  0   0.249    7.7734  -0.6369  -1.0980
 J8A  H24  H  HNH1  0   0.337    7.5434  -5.5016   0.1485
 J8A  H26  H  HNH1  0   0.423    2.1873   2.5651   0.1954
 J8A  H27  H  HNH1  0   0.452   -9.3916  -0.7127   0.5660
 J8A  H28  H  HCH1  0   0.338  -10.5299  -2.6266   0.4930
 J8A  CBB  C  C     0   0.538    0.8086   1.6095  -0.9326
 J8A  H10  H  HCH2  0   0.237    9.3651  -4.3464   1.0324

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
 J8A  NAX  CAO  single    1.453  0.020  1.453
 J8A  NAX  CAP  single    1.453  0.020  1.453
 J8A  CAO  CAS  single    1.523  0.020  1.523
 J8A  CAP  CAT  single    1.522  0.020  1.522
 J8A  CAS  NBN  single    1.451  0.020  1.451
 J8A  CAT  NBN  single    1.450  0.020  1.450
 J8A  NBN  CAU  single    1.451  0.020  1.451
 J8A  CAU  CBG  single    1.510  0.020  1.510
 J8A  FAD  CBO  single    1.334  0.020  1.334
 J8A  CBG  CAJ  aromatic  1.388  0.020  1.388
 J8A  CBG  CBJ  aromatic  1.402  0.020  1.402
 J8A  CAJ  CAI  aromatic  1.387  0.020  1.387
 J8A  CBO  CBJ  single    1.504  0.020  1.504
 J8A  CBO  FAC  single    1.339  0.020  1.339
 J8A  CBO  FAE  single    1.344  0.020  1.344
 J8A  CBJ  CAN  aromatic  1.385  0.020  1.385
 J8A  CAI  CBD  aromatic  1.391  0.020  1.391
 J8A  CAN  CBD  aromatic  1.396  0.020  1.396
 J8A  CBD  NAY  single    1.396  0.020  1.396
 J8A  NAY  CBB  single    1.358  0.020  1.358
 J8A  OAA  CBB  double    1.218  0.020  1.218
 J8A  CBB  CBE  single    1.495  0.020  1.495
 J8A  CAG  CBE  aromatic  1.393  0.020  1.393
 J8A  CAG  CAF  aromatic  1.386  0.020  1.386
 J8A  CBE  CAM  aromatic  1.390  0.020  1.390
 J8A  CAF  CAH  aromatic  1.385  0.020  1.385
 J8A  CAM  CBF  aromatic  1.394  0.020  1.394
 J8A  CAH  CBF  aromatic  1.397  0.020  1.397
 J8A  CBF  CBH  single    1.481  0.020  1.481
 J8A  NAW  CBH  aromatic  1.333  0.020  1.333
 J8A  NAW  CBL  aromatic  1.311  0.020  1.311
 J8A  CBH  CAK  aromatic  1.403  0.020  1.403
 J8A  OAB  CBC  double    1.217  0.020  1.217
 J8A  SBA  CBL  aromatic  1.748  0.020  1.748
 J8A  SBA  CBI  aromatic  1.750  0.020  1.750
 J8A  CBL  CBK  aromatic  1.401  0.020  1.401
 J8A  CAK  CAL  aromatic  1.382  0.020  1.382
 J8A  CBK  CAL  aromatic  1.389  0.020  1.389
 J8A  CBK  NAV  aromatic  1.367  0.020  1.367
 J8A  CBC  NAZ  single    1.370  0.020  1.370
 J8A  CBC  CBM  single    1.475  0.020  1.475
 J8A  CAR  CBM  single    1.510  0.020  1.510
 J8A  CAR  CAQ  single    1.480  0.020  1.480
 J8A  CBI  NAV  aromatic  1.291  0.020  1.291
 J8A  CBI  NAZ  single    1.365  0.020  1.365
 J8A  CBM  CAQ  single    1.510  0.020  1.510
 J8A  CAF  H1   single    0.930  0.020  1.080
 J8A  CAG  H2   single    0.930  0.020  1.080
 J8A  CAH  H3   single    0.930  0.020  1.080
 J8A  CAI  H4   single    0.930  0.020  1.080
 J8A  CAJ  H5   single    0.930  0.020  1.080
 J8A  CAK  H6   single    0.930  0.020  1.080
 J8A  CAL  H7   single    0.930  0.020  1.080
 J8A  CAM  H8   single    0.930  0.020  1.080
 J8A  CAN  H9   single    0.930  0.020  1.080
 J8A  CAO  H10  single    0.970  0.020  1.090
 J8A  CAO  H11  single    0.970  0.020  1.090
 J8A  CAP  H12  single    0.970  0.020  1.090
 J8A  CAP  H13  single    0.970  0.020  1.090
 J8A  CAQ  H14  single    0.970  0.020  1.090
 J8A  CAQ  H15  single    0.970  0.020  1.090
 J8A  CAR  H16  single    0.970  0.020  1.090
 J8A  CAR  H17  single    0.970  0.020  1.090
 J8A  CAS  H18  single    0.970  0.020  1.090
 J8A  CAS  H19  single    0.970  0.020  1.090
 J8A  CAT  H20  single    0.970  0.020  1.090
 J8A  CAT  H21  single    0.970  0.020  1.090
 J8A  CAU  H22  single    0.970  0.020  1.090
 J8A  CAU  H23  single    0.970  0.020  1.090
 J8A  NAX  H24  single    0.890  0.020  1.040
 J8A  NAY  H26  single    0.860  0.020  1.020
 J8A  NAZ  H27  single    0.860  0.020  1.020
 J8A  CBM  H28  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
 J8A  H1   CAF  CAH  119.63  3.000
 J8A  H1   CAF  CAG  119.87  3.000
 J8A  CAH  CAF  CAG  120.50  3.000
 J8A  H2   CAG  CBE  121.45  3.000
 J8A  H2   CAG  CAF  119.01  3.000
 J8A  CBE  CAG  CAF  119.52  3.000
 J8A  H3   CAH  CBF  121.03  3.000
 J8A  H3   CAH  CAF  118.17  3.000
 J8A  CBF  CAH  CAF  120.80  3.000
 J8A  H4   CAI  CBD  121.65  3.000
 J8A  H4   CAI  CAJ  119.26  3.000
 J8A  CBD  CAI  CAJ  119.09  3.000
 J8A  H5   CAJ  CBG  118.43  3.000
 J8A  H5   CAJ  CAI  118.20  3.000
 J8A  CBG  CAJ  CAI  123.37  3.000
 J8A  H6   CAK  CBH  120.97  3.000
 J8A  H6   CAK  CAL  118.40  3.000
 J8A  CBH  CAK  CAL  120.64  3.000
 J8A  H7   CAL  CBK  121.02  3.000
 J8A  H7   CAL  CAK  120.99  3.000
 J8A  CBK  CAL  CAK  117.99  3.000
 J8A  H8   CAM  CBF  119.21  3.000
 J8A  H8   CAM  CBE  119.53  3.000
 J8A  CBF  CAM  CBE  121.26  3.000
 J8A  H9   CAN  CBJ  120.28  3.000
 J8A  H9   CAN  CBD  118.23  3.000
 J8A  CBJ  CAN  CBD  121.48  3.000
 J8A  H11  CAO  H10  107.08  3.000
 J8A  H11  CAO  NAX  108.27  3.000
 J8A  H10  CAO  NAX  109.25  3.000
 J8A  H11  CAO  CAS  108.73  3.000
 J8A  H10  CAO  CAS  109.65  3.000
 J8A  NAX  CAO  CAS  113.65  3.000
 J8A  H13  CAP  H12  107.09  3.000
 J8A  H13  CAP  NAX  109.26  3.000
 J8A  H12  CAP  NAX  108.29  3.000
 J8A  H13  CAP  CAT  109.54  3.000
 J8A  H12  CAP  CAT  108.91  3.000
 J8A  NAX  CAP  CAT  113.54  3.000
 J8A  H15  CAQ  H14  115.00  3.000
 J8A  H15  CAQ  CBM  117.17  3.000
 J8A  H14  CAQ  CBM  116.10  3.000
 J8A  H15  CAQ  CAR  118.32  3.000
 J8A  H14  CAQ  CAR  118.76  3.000
 J8A  CBM  CAQ  CAR   60.67  3.000
 J8A  H17  CAR  H16  114.93  3.000
 J8A  H17  CAR  CBM  116.12  3.000
 J8A  H16  CAR  CBM  117.17  3.000
 J8A  H17  CAR  CAQ  118.82  3.000
 J8A  H16  CAR  CAQ  118.37  3.000
 J8A  CBM  CAR  CAQ   60.63  3.000
 J8A  H19  CAS  H18  106.81  3.000
 J8A  H19  CAS  NBN  111.76  3.000
 J8A  H18  CAS  NBN  109.10  3.000
 J8A  H19  CAS  CAO  109.22  3.000
 J8A  H18  CAS  CAO  109.38  3.000
 J8A  NBN  CAS  CAO  110.47  3.000
 J8A  H21  CAT  H20  106.67  3.000
 J8A  H21  CAT  NBN  109.59  3.000
 J8A  H20  CAT  NBN  111.55  3.000
 J8A  H21  CAT  CAP  109.14  3.000
 J8A  H20  CAT  CAP  109.28  3.000
 J8A  NBN  CAT  CAP  110.52  3.000
 J8A  H23  CAU  H22  105.57  3.000
 J8A  H23  CAU  NBN  108.25  3.000
 J8A  H22  CAU  NBN  111.61  3.000
 J8A  H23  CAU  CBG  111.02  3.000
 J8A  H22  CAU  CBG  107.95  3.000
 J8A  NBN  CAU  CBG  112.26  3.000
 J8A  CBK  NAV  CBI  110.25  3.000
 J8A  CBL  NAW  CBH  117.59  3.000
 J8A  H24  NAX  CAP  108.75  3.000
 J8A  H24  NAX  CAO  108.96  3.000
 J8A  CAP  NAX  CAO  110.26  3.000
 J8A  H26  NAY  CBD  114.49  3.000
 J8A  H26  NAY  CBB  116.52  3.000
 J8A  CBD  NAY  CBB  128.55  3.000
 J8A  H27  NAZ  CBI  115.32  3.000
 J8A  H27  NAZ  CBC  119.55  3.000
 J8A  CBI  NAZ  CBC  125.13  3.000
 J8A  CBM  CBC  OAB  124.41  3.000
 J8A  CBM  CBC  NAZ  114.73  3.000
 J8A  OAB  CBC  NAZ  120.85  3.000
 J8A  NAY  CBD  CAN  116.47  3.000
 J8A  NAY  CBD  CAI  124.90  3.000
 J8A  CAN  CBD  CAI  118.62  3.000
 J8A  CBB  CBE  CAM  117.69  3.000
 J8A  CAM  CBE  CAG  119.71  3.000
 J8A  CBB  CBE  CAG  122.57  3.000
 J8A  CBH  CBF  CAM  119.73  3.000
 J8A  CBH  CBF  CAH  122.07  3.000
 J8A  CAM  CBF  CAH  118.19  3.000
 J8A  CBJ  CBG  CAU  124.64  3.000
 J8A  CBJ  CBG  CAJ  116.84  3.000
 J8A  CAU  CBG  CAJ  118.50  3.000
 J8A  CBF  CBH  NAW  116.36  3.000
 J8A  NAW  CBH  CAK  121.23  3.000
 J8A  CBF  CBH  CAK  122.41  3.000
 J8A  SBA  CBI  NAZ  121.68  3.000
 J8A  NAZ  CBI  NAV  121.05  3.000
 J8A  SBA  CBI  NAV  117.28  3.000
 J8A  CBO  CBJ  CBG  121.31  3.000
 J8A  CBO  CBJ  CAN  118.07  3.000
 J8A  CBG  CBJ  CAN  120.57  3.000
 J8A  CBL  CBK  NAV  115.46  3.000
 J8A  NAV  CBK  CAL  127.84  3.000
 J8A  CBL  CBK  CAL  116.71  3.000
 J8A  SBA  CBL  CBK  109.61  3.000
 J8A  CBK  CBL  NAW  125.84  3.000
 J8A  SBA  CBL  NAW  124.54  3.000
 J8A  H28  CBM  CBC  116.46  3.000
 J8A  H28  CBM  CAR  116.92  3.000
 J8A  CBC  CBM  CAR  117.70  3.000
 J8A  H28  CBM  CAQ  116.93  3.000
 J8A  CAR  CBM  CAQ   58.70  3.000
 J8A  CBC  CBM  CAQ  117.73  3.000
 J8A  FAE  CBO  FAD  106.82  3.000
 J8A  FAE  CBO  FAC  106.24  3.000
 J8A  FAD  CBO  FAC  106.46  3.000
 J8A  FAE  CBO  CBJ  111.31  3.000
 J8A  FAC  CBO  CBJ  112.40  3.000
 J8A  FAD  CBO  CBJ  113.17  3.000
 J8A  CAU  NBN  CAT  112.72  3.000
 J8A  CAU  NBN  CAS  111.64  3.000
 J8A  CAT  NBN  CAS  110.87  3.000
 J8A  CBL  SBA  CBI   87.40  3.000
 J8A  CBE  CBB  OAA  121.41  3.000
 J8A  CBE  CBB  NAY  114.70  3.000
 J8A  OAA  CBB  NAY  123.88  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
 J8A  CONST_01  CAM  CBE  CAG  CAF     0.00   0.0  0
 J8A  CONST_02  CAM  CBF  CAH  CAF     0.00   0.0  0
 J8A  CONST_03  CBH  CBF  CAH  CAF   180.00   0.0  0
 J8A  CONST_04  CBF  CAM  CBE  CAG     0.00   0.0  0
 J8A  CONST_05  CBF  CAH  CAF  CAG     0.00   0.0  0
 J8A  CONST_06  CBE  CAG  CAF  CAH     0.00   0.0  0
 J8A  CONST_07  CBE  CAM  CBF  CAH     0.00   0.0  0
 J8A  CONST_08  NAW  CBH  CBF  CAH   180.00   0.0  0
 J8A  CONST_09  CAK  CBH  CBF  CAH     0.00   0.0  0
 J8A  CONST_10  CBJ  CBG  CAJ  CAI     0.00   0.0  0
 J8A  CONST_11  CBJ  CAN  CBD  CAI     0.00   0.0  0
 J8A  CONST_12  CAN  CBJ  CBG  CAJ     0.00   0.0  0
 J8A  CONST_13  CAN  CBD  CAI  CAJ     0.00   0.0  0
 J8A  CONST_14  CAM  CBF  CBH  CAK   180.00   0.0  0
 J8A  CONST_15  CBL  NAW  CBH  CAK     0.00   0.0  0
 J8A  CONST_16  CBL  CBK  CAL  CAK     0.00   0.0  0
 J8A  CONST_17  NAV  CBK  CAL  CAK   180.00   0.0  0
 J8A  CONST_18  CBF  CBH  CAK  CAL   180.00   0.0  0
 J8A  CONST_19  NAW  CBH  CAK  CAL     0.00   0.0  0
 J8A  CONST_20  NAW  CBL  CBK  CAL     0.00   0.0  0
 J8A  CONST_21  SBA  CBL  CBK  CAL   180.00   0.0  0
 J8A  CONST_22  CBI  NAV  CBK  CAL   180.00   0.0  0
 J8A  CONST_23  NAW  CBH  CBF  CAM     0.00   0.0  0
 J8A  CONST_24  NAW  CBL  CBK  NAV   180.00   0.0  0
 J8A  CONST_25  SBA  CBL  CBK  NAV     0.00   0.0  0
 J8A  CONST_26  CBL  SBA  CBI  NAV     0.00   0.0  0
 J8A  CONST_27  CBI  SBA  CBL  NAW   180.00   0.0  0
 J8A  CONST_28  CBG  CAJ  CAI  CBD     0.00   0.0  0
 J8A  CONST_29  CBG  CBJ  CAN  CBD     0.00   0.0  0
 J8A  CONST_30  CBH  CBF  CAM  CBE   180.00   0.0  0
 J8A  CONST_31  CBL  NAW  CBH  CBF   180.00   0.0  0
 J8A  CONST_32  SBA  CBL  NAW  CBH   180.00   0.0  0
 J8A  CONST_33  CBK  CBL  NAW  CBH     0.00   0.0  0
 J8A  CONST_34  CBK  CAL  CAK  CBH     0.00   0.0  0
 J8A  CONST_35  CBK  CBL  SBA  CBI     0.00   0.0  0
 J8A  CONST_36  CBL  CBK  NAV  CBI     0.00   0.0  0
 J8A  CONST_37  SBA  CBI  NAV  CBK     0.00   0.0  0
 J8A  CONST_38  CBB  CBE  CAG  CAF   180.00   0.0  0
 J8A  CONST_39  CAU  CBG  CAJ  CAI   180.00   0.0  0
 J8A  CONST_40  CBO  CBJ  CBG  CAJ   180.00   0.0  0
 J8A  CONST_41  NAY  CBD  CAI  CAJ   180.00   0.0  0
 J8A  CONST_42  CAU  CBG  CBJ  CAN   180.00   0.0  0
 J8A  CONST_43  CBJ  CAN  CBD  NAY   180.00   0.0  0
 J8A  CONST_44  CBL  SBA  CBI  NAZ   180.00   0.0  0
 J8A  CONST_45  CBK  NAV  CBI  NAZ   180.00   0.0  0
 J8A  CONST_46  CBF  CAM  CBE  CBB   180.00   0.0  0
 J8A  CONST_47  CBO  CBJ  CAN  CBD   180.00   0.0  0
 J8A  CONST_48  H8   CAM  CBE  CAG   180.00   0.0  0
 J8A  CONST_49  H3   CAH  CAF  CAG   180.00   0.0  0
 J8A  CONST_50  H2   CAG  CAF  CAH   180.00   0.0  0
 J8A  CONST_51  H9   CAN  CBD  CAI   180.00   0.0  0
 J8A  CONST_52  H4   CAI  CBD  CAN   180.00   0.0  0
 J8A  CONST_53  H7   CAL  CBK  NAV     0.00   0.0  0
 J8A  CONST_54  H6   CAK  CBH  NAW   180.00   0.0  0
 J8A  CONST_55  H5   CAJ  CAI  CBD   180.00   0.0  0
 J8A  CONST_56  H1   CAF  CAG  CBE   180.00   0.0  0
 J8A  CONST_57  CBE  CBB  NAY  CBD   180.00   0.0  0
 J8A  CONST_58  CBM  CBC  NAZ  CBI   180.00   0.0  0
 J8A  CONST_59  CBB  NAY  CBD  CAI     0.00   0.0  0
 J8A  CONST_60  CBB  NAY  CBD  CAN   180.00   0.0  0
 J8A  CONST_61  CBC  NAZ  CBI  NAV   180.00   0.0  0
 J8A  CONST_62  SBA  CBI  NAZ  CBC     0.00   0.0  0
 J8A  CONST_63  H26  NAY  CBD  CAI   180.00   0.0  0
 J8A  CONST_64  H27  NAZ  CBI  NAV     0.00   0.0  0
 J8A  CONST_65  CBD  NAY  CBB  OAA     0.00   0.0  0
 J8A  CONST_66  CBI  NAZ  CBC  OAB     0.00   0.0  0
 J8A  Var_01    CAT  CAP  NAX  CAO    51.43  30.0  1
 J8A  Var_02    CAT  NBN  CAS  CAO   -56.88  30.0  1
 J8A  Var_03    CAS  CAO  NAX  CAP   -51.34  30.0  1
 J8A  Var_04    CAS  NBN  CAT  CAP    57.05  30.0  1
 J8A  Var_05    NBN  CAS  CAO  NAX    54.79  30.0  1
 J8A  Var_06    NBN  CAT  CAP  NAX   -55.08  30.0  1
 J8A  Var_07    NBN  CAU  CBG  CAJ   -98.80  30.0  2
 J8A  Var_08    CBC  CBM  CAR  CAQ   107.21  30.0  1
 J8A  Var_09    CBG  CAU  NBN  CAS  -164.69  30.0  3
 J8A  Var_10    NAY  CBB  CBE  CAG    31.06  30.0  2
 J8A  Var_11    FAD  CBO  CBJ  CAN   126.20  30.0  2
 J8A  Var_12    OAB  CBC  CBM  CAQ    32.90  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
 J8A  chir_01  CBM  CBC  CAR  CAQ  both

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
 J8A  plan-1  NAY  0.020
 J8A  plan-1  OAA  0.020
 J8A  plan-1  CBD  0.020
 J8A  plan-1  CBE  0.020
 J8A  plan-1  H26  0.020
 J8A  plan-1  CBB  0.020
 J8A  plan-2  CAF  0.020
 J8A  plan-2  CAG  0.020
 J8A  plan-2  CAH  0.020
 J8A  plan-2  CAM  0.020
 J8A  plan-2  CBE  0.020
 J8A  plan-2  CBF  0.020
 J8A  plan-2  CBH  0.020
 J8A  plan-2  H1   0.020
 J8A  plan-2  H2   0.020
 J8A  plan-2  H3   0.020
 J8A  plan-2  H8   0.020
 J8A  plan-2  CBB  0.020
 J8A  plan-3  CAI  0.020
 J8A  plan-3  CAJ  0.020
 J8A  plan-3  CAN  0.020
 J8A  plan-3  CAU  0.020
 J8A  plan-3  NAY  0.020
 J8A  plan-3  CBD  0.020
 J8A  plan-3  CBG  0.020
 J8A  plan-3  CBJ  0.020
 J8A  plan-3  CBO  0.020
 J8A  plan-3  H4   0.020
 J8A  plan-3  H5   0.020
 J8A  plan-3  H9   0.020
 J8A  plan-4  CAK  0.020
 J8A  plan-4  CAL  0.020
 J8A  plan-4  NAV  0.020
 J8A  plan-4  NAW  0.020
 J8A  plan-4  NAZ  0.020
 J8A  plan-4  CBF  0.020
 J8A  plan-4  CBH  0.020
 J8A  plan-4  CBI  0.020
 J8A  plan-4  CBK  0.020
 J8A  plan-4  CBL  0.020
 J8A  plan-4  SBA  0.020
 J8A  plan-4  H6   0.020
 J8A  plan-4  H7   0.020
 J8A  plan-5  NAZ  0.020
 J8A  plan-5  OAB  0.020
 J8A  plan-5  CBC  0.020
 J8A  plan-5  CBI  0.020
 J8A  plan-5  CBM  0.020
 J8A  plan-5  H27  0.020

