# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 02:14:03 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccccc1CNc2ccc3[nH]nc(c4ccc(nc4)N5CCNCC5)c3c2
#
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
 B9C  B9C  N-{2-[({3-[6-(piperazin-1-yl)pyridin-3-yl]-1H-indazol-5-yl}amino)methyl]phenyl}methanesulfonamide  ligand  61  34  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B9C
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
 B9C  CAA  C  CH2   0  -0.289  -5.0548   2.9784  -0.4698
 B9C  CAB  C  CH2   0  -0.304  -6.0357   4.0030   0.0661
 B9C  NAC  N  NH1   0  -0.599  -7.3065   3.8691  -0.6181
 B9C  CAD  C  CH2   0  -0.296  -7.8619   2.5556  -0.3659
 B9C  CAE  C  CH2   0  -0.292  -6.9329   1.4824  -0.9071
 B9C  NAF  N  NT    0  -0.509  -5.5988   1.6329  -0.3570
 B9C  CAI  C  CR6   0   0.543  -4.7514   0.5655  -0.2448
 B9C  CAH  C  CR16  0  -0.404  -5.1642  -0.7670  -0.4691
 B9C  CAG  C  CR16  0  -0.174  -4.2598  -1.7854  -0.2851
 B9C  NAJ  N  N     0  -0.473  -3.4935   0.8236   0.1168
 B9C  CAK  C  CR16  0  -0.113  -2.6392  -0.1719   0.2891
 B9C  CAV  C  CR6   0  -0.051  -2.9441  -1.5138   0.1064
 B9C  CAZ  C  CR5   0   0.187  -1.9659  -2.5738   0.3275
 B9C  CBE  C  CR56  0  -0.077  -0.5484  -2.5491   0.1347
 B9C  CBD  C  CR16  0  -0.477   0.3856  -1.6138  -0.3237
 B9C  NBA  N  N     0  -0.256  -2.3415  -3.7620   0.7534
 B9C  NBB  N  NR15  0  -0.546  -1.2511  -4.5144   0.8508
 B9C  CBF  C  CR56  0   0.393  -0.1291  -3.8380   0.4984
 B9C  CBG  C  CR16  0  -0.291   1.2135  -4.2131   0.4345
 B9C  CBH  C  CR16  0  -0.344   2.1199  -3.2763  -0.0064
 B9C  CBC  C  CR6   0   0.379   1.7256  -1.9685  -0.3903
 B9C  NAY  N  NH1   0  -0.697   2.6550  -1.0185  -0.7916
 B9C  CAX  C  CH2   0  -0.382   4.0054  -1.3678  -1.1716
 B9C  CAW  C  CR6   0   0.072   4.7920  -0.1076  -1.4177
 B9C  CAU  C  CR16  0  -0.312   5.2028   0.2057  -2.7077
 B9C  CAT  C  CR16  0  -0.244   5.8977   1.3748  -2.9827
 B9C  CAS  C  CR16  0  -0.265   6.2056   2.2411  -1.9460
 B9C  CAR  C  CR16  0  -0.263   5.8277   1.9387  -0.6463
 B9C  CAQ  C  CR6   0   0.265   5.1064   0.7789  -0.3778
 B9C  NAP  N  NC1   0  -0.828   4.7540   0.4611   0.9554
 B9C  SAO  S  S     0   1.322   3.8048   1.4465   1.9030
 B9C  OAL  O  OS    0  -0.664   3.6207   0.7053   3.1395
 B9C  OAM  O  OS    0  -0.652   4.4187   2.7627   1.9407
 B9C  CAN  C  CH3   0  -0.798   2.2302   1.6076   1.0955
 B9C  H1   H  HCH2  0   0.218  -4.8276   3.2060  -1.5201
 B9C  H2   H  HCH2  0   0.262  -4.1257   3.0353   0.0888
 B9C  H3   H  HCH2  0   0.197  -6.1250   3.8728   1.1566
 B9C  H4   H  HCH2  0   0.239  -5.6284   5.0000  -0.1116
 B9C  H5   H  HNH1  0   0.357  -7.9490   4.5774  -0.2890
 B9C  H7   H  HCH2  0   0.198  -8.0268   2.3637   0.7063
 B9C  H8   H  HCH2  0   0.242  -8.8271   2.4620  -0.8665
 B9C  H9   H  HCH2  0   0.254  -7.3489   0.5172  -0.6274
 B9C  H10  H  HCH2  0   0.225  -6.9096   1.5295  -2.0039
 B9C  H11  H  HCR6  0   0.270  -6.1632  -1.0114  -0.7958
 B9C  H12  H  HCR6  0   0.257  -4.5711  -2.8067  -0.4644
 B9C  H13  H  HCR6  0   0.243  -1.6465   0.1234   0.6142
 B9C  H14  H  HCR6  0   0.251   0.0753  -0.6251  -0.6410
 B9C  H16  H  HCR6  0   0.272   1.5399  -5.2065   0.7120
 B9C  H17  H  HCR6  0   0.272   3.1599  -3.5667  -0.0650
 B9C  H18  H  HNH1  0   0.381   2.2612  -0.3031  -1.3844
 B9C  H19  H  HCH2  0   0.253   4.4713  -1.9501  -0.3705
 B9C  H20  H  HCH2  0   0.260   4.0494  -2.0053  -2.0632
 B9C  H21  H  HCR6  0   0.260   4.9635  -0.4789  -3.5124
 B9C  H22  H  HCR6  0   0.261   6.1987   1.6017  -3.9966
 B9C  H23  H  HCR6  0   0.263   6.7595   3.1502  -2.1402
 B9C  H24  H  HCR6  0   0.274   6.1100   2.5989   0.1603
 B9C  H25  H  HNC1  0   0.418   4.5248  -0.5121   1.1206
 B9C  H26  H  HCH3  0   0.292   1.7512   0.6339   1.0454
 B9C  H27  H  HCH3  0   0.312   1.6333   2.2956   1.6923
 B9C  H28  H  HCH3  0   0.290   2.3704   2.0135   0.0958
 B9C  H6   H  HNR5  0   0.415  -1.3259  -5.4614   1.1830

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
 B9C  NAC  CAB  single    1.449  0.020  1.449
 B9C  NAC  CAD  single    1.448  0.020  1.448
 B9C  CAB  CAA  single    1.516  0.020  1.516
 B9C  CAD  CAE  single    1.519  0.020  1.519
 B9C  CAA  NAF  single    1.456  0.020  1.456
 B9C  CAE  NAF  single    1.451  0.020  1.451
 B9C  NAF  CAI  single    1.368  0.020  1.368
 B9C  CAI  NAJ  aromatic  1.334  0.020  1.334
 B9C  CAI  CAH  aromatic  1.413  0.020  1.413
 B9C  NAJ  CAK  aromatic  1.323  0.020  1.323
 B9C  CAH  CAG  aromatic  1.374  0.020  1.374
 B9C  CAK  CAV  aromatic  1.388  0.020  1.388
 B9C  CAG  CAV  aromatic  1.399  0.020  1.399
 B9C  CAV  CAZ  single    1.459  0.020  1.459
 B9C  CAZ  NBA  aromatic  1.317  0.020  1.317
 B9C  CAZ  CBE  aromatic  1.431  0.020  1.431
 B9C  NBA  NBB  aromatic  1.328  0.020  1.328
 B9C  OAL  SAO  double    1.453  0.020  1.453
 B9C  OAM  SAO  double    1.453  0.020  1.453
 B9C  CBE  CBD  aromatic  1.399  0.020  1.399
 B9C  CBE  CBF  aromatic  1.403  0.020  1.403
 B9C  SAO  NAP  single    1.664  0.020  1.664
 B9C  SAO  CAN  single    1.777  0.020  1.777
 B9C  NBB  CBF  aromatic  1.357  0.020  1.357
 B9C  CBD  CBC  aromatic  1.388  0.020  1.388
 B9C  NAP  CAQ  single    1.415  0.020  1.415
 B9C  CAR  CAQ  aromatic  1.392  0.020  1.392
 B9C  CAR  CAS  aromatic  1.387  0.020  1.387
 B9C  CBF  CBG  aromatic  1.395  0.020  1.395
 B9C  CAQ  CAW  aromatic  1.402  0.020  1.402
 B9C  CAS  CAT  aromatic  1.386  0.020  1.386
 B9C  CBC  NAY  single    1.388  0.020  1.388
 B9C  CBC  CBH  aromatic  1.419  0.020  1.419
 B9C  CBG  CBH  aromatic  1.376  0.020  1.376
 B9C  NAY  CAX  single    1.446  0.020  1.446
 B9C  CAW  CAU  aromatic  1.390  0.020  1.390
 B9C  CAW  CAX  single    1.506  0.020  1.506
 B9C  CAT  CAU  aromatic  1.388  0.020  1.388
 B9C  CAA  H1   single    0.970  0.020  1.090
 B9C  CAA  H2   single    0.970  0.020  1.090
 B9C  CAB  H3   single    0.970  0.020  1.090
 B9C  CAB  H4   single    0.970  0.020  1.090
 B9C  NAC  H5   single    0.890  0.020  1.040
 B9C  CAD  H7   single    0.970  0.020  1.090
 B9C  CAD  H8   single    0.970  0.020  1.090
 B9C  CAE  H9   single    0.970  0.020  1.090
 B9C  CAE  H10  single    0.970  0.020  1.090
 B9C  CAH  H11  single    0.930  0.020  1.080
 B9C  CAG  H12  single    0.930  0.020  1.080
 B9C  CAK  H13  single    0.930  0.020  1.080
 B9C  CBD  H14  single    0.930  0.020  1.080
 B9C  CBG  H16  single    0.930  0.020  1.080
 B9C  CBH  H17  single    0.930  0.020  1.080
 B9C  NAY  H18  single    0.890  0.020  1.040
 B9C  CAX  H19  single    0.970  0.020  1.090
 B9C  CAX  H20  single    0.970  0.020  1.090
 B9C  CAU  H21  single    0.930  0.020  1.080
 B9C  CAT  H22  single    0.930  0.020  1.080
 B9C  CAS  H23  single    0.930  0.020  1.080
 B9C  CAR  H24  single    0.930  0.020  1.080
 B9C  NAP  H25  single    0.890  0.020  1.040
 B9C  CAN  H26  single    0.970  0.020  1.090
 B9C  CAN  H27  single    0.970  0.020  1.090
 B9C  CAN  H28  single    0.970  0.020  1.090
 B9C  NBB  H6   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
 B9C  H2   CAA  H1   107.71  3.000
 B9C  H2   CAA  NAF  109.17  3.000
 B9C  H1   CAA  NAF  110.06  3.000
 B9C  H2   CAA  CAB  109.65  3.000
 B9C  H1   CAA  CAB  109.37  3.000
 B9C  NAF  CAA  CAB  110.82  3.000
 B9C  H4   CAB  H3   107.42  3.000
 B9C  H4   CAB  NAC  109.55  3.000
 B9C  H3   CAB  NAC  112.66  3.000
 B9C  H4   CAB  CAA  108.56  3.000
 B9C  H3   CAB  CAA  108.80  3.000
 B9C  NAC  CAB  CAA  109.75  3.000
 B9C  H5   NAC  CAD  109.57  3.000
 B9C  H5   NAC  CAB  109.79  3.000
 B9C  CAD  NAC  CAB  109.74  3.000
 B9C  H8   CAD  H7   107.40  3.000
 B9C  H8   CAD  CAE  108.47  3.000
 B9C  H7   CAD  CAE  108.38  3.000
 B9C  H8   CAD  NAC  109.70  3.000
 B9C  H7   CAD  NAC  112.64  3.000
 B9C  CAE  CAD  NAC  110.13  3.000
 B9C  H10  CAE  H9   107.65  3.000
 B9C  H10  CAE  NAF  110.78  3.000
 B9C  H9   CAE  NAF  110.26  3.000
 B9C  H10  CAE  CAD  109.79  3.000
 B9C  H9   CAE  CAD  107.54  3.000
 B9C  NAF  CAE  CAD  110.72  3.000
 B9C  CAI  NAF  CAE  121.32  3.000
 B9C  CAI  NAF  CAA  119.75  3.000
 B9C  CAE  NAF  CAA  114.22  3.000
 B9C  NAJ  CAI  CAH  120.07  3.000
 B9C  CAH  CAI  NAF  122.83  3.000
 B9C  NAJ  CAI  NAF  117.09  3.000
 B9C  H11  CAH  CAG  118.81  3.000
 B9C  H11  CAH  CAI  122.15  3.000
 B9C  CAG  CAH  CAI  119.04  3.000
 B9C  H12  CAG  CAV  119.98  3.000
 B9C  H12  CAG  CAH  119.19  3.000
 B9C  CAV  CAG  CAH  120.82  3.000
 B9C  CAK  NAJ  CAI  119.90  3.000
 B9C  H13  CAK  CAV  120.22  3.000
 B9C  H13  CAK  NAJ  115.14  3.000
 B9C  CAV  CAK  NAJ  124.64  3.000
 B9C  CAZ  CAV  CAK  122.34  3.000
 B9C  CAZ  CAV  CAG  122.12  3.000
 B9C  CAK  CAV  CAG  115.53  3.000
 B9C  NBA  CAZ  CBE  109.98  3.000
 B9C  CBE  CAZ  CAV  129.14  3.000
 B9C  NBA  CAZ  CAV  120.88  3.000
 B9C  CBF  CBE  CBD  119.96  3.000
 B9C  CBF  CBE  CAZ  104.20  3.000
 B9C  CBD  CBE  CAZ  135.82  3.000
 B9C  H14  CBD  CBC  119.71  3.000
 B9C  H14  CBD  CBE  120.97  3.000
 B9C  CBC  CBD  CBE  119.31  3.000
 B9C  NBB  NBA  CAZ  107.50  3.000
 B9C  H6   NBB  CBF  128.05  3.000
 B9C  H6   NBB  NBA  119.75  3.000
 B9C  CBF  NBB  NBA  112.18  3.000
 B9C  CBG  CBF  NBB  132.35  3.000
 B9C  CBG  CBF  CBE  121.50  3.000
 B9C  NBB  CBF  CBE  106.15  3.000
 B9C  H16  CBG  CBH  120.57  3.000
 B9C  H16  CBG  CBF  121.69  3.000
 B9C  CBH  CBG  CBF  117.74  3.000
 B9C  H17  CBH  CBC  120.01  3.000
 B9C  H17  CBH  CBG  117.91  3.000
 B9C  CBC  CBH  CBG  122.08  3.000
 B9C  NAY  CBC  CBH  121.53  3.000
 B9C  CBH  CBC  CBD  119.40  3.000
 B9C  NAY  CBC  CBD  119.04  3.000
 B9C  H18  NAY  CAX  112.42  3.000
 B9C  H18  NAY  CBC  113.18  3.000
 B9C  CAX  NAY  CBC  122.41  3.000
 B9C  H20  CAX  H19  105.59  3.000
 B9C  H20  CAX  CAW  109.42  3.000
 B9C  H19  CAX  CAW  110.03  3.000
 B9C  H20  CAX  NAY  113.05  3.000
 B9C  H19  CAX  NAY  109.50  3.000
 B9C  CAW  CAX  NAY  109.19  3.000
 B9C  CAQ  CAW  CAU  118.66  3.000
 B9C  CAU  CAW  CAX  119.66  3.000
 B9C  CAQ  CAW  CAX  121.67  3.000
 B9C  H21  CAU  CAT  119.72  3.000
 B9C  H21  CAU  CAW  118.80  3.000
 B9C  CAT  CAU  CAW  121.47  3.000
 B9C  H22  CAT  CAS  120.55  3.000
 B9C  H22  CAT  CAU  120.13  3.000
 B9C  CAS  CAT  CAU  119.32  3.000
 B9C  H23  CAS  CAR  119.40  3.000
 B9C  H23  CAS  CAT  120.31  3.000
 B9C  CAR  CAS  CAT  120.28  3.000
 B9C  H24  CAR  CAQ  120.05  3.000
 B9C  H24  CAR  CAS  119.70  3.000
 B9C  CAQ  CAR  CAS  120.24  3.000
 B9C  NAP  CAQ  CAR  119.86  3.000
 B9C  CAR  CAQ  CAW  119.99  3.000
 B9C  NAP  CAQ  CAW  120.06  3.000
 B9C  H25  NAP  SAO  110.29  3.000
 B9C  H25  NAP  CAQ  115.19  3.000
 B9C  SAO  NAP  CAQ  123.06  3.000
 B9C  CAN  SAO  OAM  107.70  3.000
 B9C  CAN  SAO  OAL  108.70  3.000
 B9C  OAM  SAO  OAL  119.57  3.000
 B9C  CAN  SAO  NAP  107.48  3.000
 B9C  OAM  SAO  NAP  108.07  3.000
 B9C  OAL  SAO  NAP  104.76  3.000
 B9C  H28  CAN  H27  109.79  3.000
 B9C  H28  CAN  H26  110.42  3.000
 B9C  H27  CAN  H26  110.48  3.000
 B9C  H28  CAN  SAO  109.70  3.000
 B9C  H27  CAN  SAO  107.09  3.000
 B9C  H26  CAN  SAO  109.29  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
 B9C  CONST_01  CAV  CAK  NAJ  CAI     0.00   0.0  0
 B9C  CONST_02  CAV  CAG  CAH  CAI     0.00   0.0  0
 B9C  CONST_03  CAK  NAJ  CAI  CAH     0.00   0.0  0
 B9C  CONST_04  CAK  CAV  CAG  CAH     0.00   0.0  0
 B9C  CONST_05  CAZ  CAV  CAG  CAH   180.00   0.0  0
 B9C  CONST_06  NAJ  CAI  CAH  CAG     0.00   0.0  0
 B9C  CONST_07  NAJ  CAK  CAV  CAG     0.00   0.0  0
 B9C  CONST_10  CAZ  CAV  CAK  NAJ   180.00   0.0  0
 B9C  CONST_13  NBB  NBA  CAZ  CAV   180.00   0.0  0
 B9C  CONST_14  CBD  CBE  CAZ  CAV     0.00   0.0  0
 B9C  CONST_15  CBF  CBE  CAZ  CAV   180.00   0.0  0
 B9C  CONST_16  CBF  NBB  NBA  CAZ     0.00   0.0  0
 B9C  CONST_17  CBC  CBD  CBE  CAZ   180.00   0.0  0
 B9C  CONST_18  NBB  CBF  CBE  CAZ     0.00   0.0  0
 B9C  CONST_19  CBG  CBF  CBE  CAZ   180.00   0.0  0
 B9C  CONST_20  NBB  NBA  CAZ  CBE     0.00   0.0  0
 B9C  CONST_21  CBH  CBC  CBD  CBE     0.00   0.0  0
 B9C  CONST_22  NBA  NBB  CBF  CBE     0.00   0.0  0
 B9C  CONST_23  CBH  CBG  CBF  CBE     0.00   0.0  0
 B9C  CONST_24  NBA  CAZ  CBE  CBD   180.00   0.0  0
 B9C  CONST_25  NBB  CBF  CBE  CBD   180.00   0.0  0
 B9C  CONST_26  CBG  CBF  CBE  CBD     0.00   0.0  0
 B9C  CONST_27  CBG  CBH  CBC  CBD     0.00   0.0  0
 B9C  CONST_28  CBF  CBE  CAZ  NBA     0.00   0.0  0
 B9C  CONST_29  CBG  CBF  NBB  NBA   180.00   0.0  0
 B9C  CONST_30  CBH  CBG  CBF  NBB   180.00   0.0  0
 B9C  CONST_31  CBC  CBD  CBE  CBF     0.00   0.0  0
 B9C  CONST_32  CBC  CBH  CBG  CBF     0.00   0.0  0
 B9C  CONST_33  CAS  CAR  CAQ  CAW     0.00   0.0  0
 B9C  CONST_34  CAS  CAT  CAU  CAW     0.00   0.0  0
 B9C  CONST_35  CAR  CAQ  CAW  CAU     0.00   0.0  0
 B9C  CONST_36  CAR  CAS  CAT  CAU     0.00   0.0  0
 B9C  CONST_37  CAQ  CAR  CAS  CAT     0.00   0.0  0
 B9C  CONST_38  CAQ  CAW  CAU  CAT     0.00   0.0  0
 B9C  CONST_39  CAK  NAJ  CAI  NAF   180.00   0.0  0
 B9C  CONST_40  CAG  CAH  CAI  NAF   180.00   0.0  0
 B9C  CONST_41  NAY  CBC  CBD  CBE   180.00   0.0  0
 B9C  CONST_42  NAY  CBC  CBH  CBG   180.00   0.0  0
 B9C  CONST_43  CAR  CAQ  CAW  CAX   180.00   0.0  0
 B9C  CONST_44  CAT  CAU  CAW  CAX   180.00   0.0  0
 B9C  CONST_45  NAP  CAQ  CAW  CAU   180.00   0.0  0
 B9C  CONST_46  NAP  CAQ  CAR  CAS   180.00   0.0  0
 B9C  CONST_47  H11  CAH  CAI  NAF     0.00   0.0  0
 B9C  CONST_48  H13  CAK  NAJ  CAI   180.00   0.0  0
 B9C  CONST_49  H12  CAG  CAH  CAI   180.00   0.0  0
 B9C  CONST_50  H6   NBB  NBA  CAZ   180.00   0.0  0
 B9C  CONST_51  H14  CBD  CBE  CAZ     0.00   0.0  0
 B9C  CONST_52  H16  CBG  CBF  CBE   180.00   0.0  0
 B9C  CONST_53  H17  CBH  CBC  CBD   180.00   0.0  0
 B9C  CONST_54  H24  CAR  CAQ  CAW   180.00   0.0  0
 B9C  CONST_55  H22  CAT  CAU  CAW   180.00   0.0  0
 B9C  CONST_56  H23  CAS  CAT  CAU   180.00   0.0  0
 B9C  CONST_57  H21  CAU  CAT  CAS   180.00   0.0  0
 B9C  CONST_58  CAX  NAY  CBC  CBD   180.00   0.0  0
 B9C  Var_01    CAD  NAC  CAB  CAA    61.89  30.0  1
 B9C  Var_02    CAD  CAE  NAF  CAA   -50.55  30.0  1
 B9C  Var_03    NAJ  CAI  NAF  CAA    17.71  30.0  2
 B9C  Var_04    CAE  CAD  NAC  CAB   -61.71  30.0  1
 B9C  Var_05    CAE  NAF  CAA  CAB    51.00  30.0  1
 B9C  Var_06    NAF  CAA  CAB  NAC   -55.63  30.0  1
 B9C  Var_07    NAF  CAE  CAD  NAC    55.10  30.0  1
 B9C  Var_08    CAW  CAX  NAY  CBC  -174.37  30.0  3
 B9C  Var_09    CAQ  CAW  CAX  NAY    67.25  30.0  3
 B9C  Var_10    OAL  SAO  NAP  CAQ   176.17  30.0  1
 B9C  Var_11    H26  CAN  SAO  NAP    63.28  30.0  3

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
 B9C  plan-1  NAF  0.020
 B9C  plan-1  CAI  0.020
 B9C  plan-1  CAH  0.020
 B9C  plan-1  CAG  0.020
 B9C  plan-1  NAJ  0.020
 B9C  plan-1  CAK  0.020
 B9C  plan-1  CAV  0.020
 B9C  plan-1  CAZ  0.020
 B9C  plan-1  H11  0.020
 B9C  plan-1  H12  0.020
 B9C  plan-1  H13  0.020
 B9C  plan-2  CAX  0.020
 B9C  plan-2  CAW  0.020
 B9C  plan-2  CAU  0.020
 B9C  plan-2  CAT  0.020
 B9C  plan-2  CAS  0.020
 B9C  plan-2  CAR  0.020
 B9C  plan-2  CAQ  0.020
 B9C  plan-2  NAP  0.020
 B9C  plan-2  H21  0.020
 B9C  plan-2  H22  0.020
 B9C  plan-2  H23  0.020
 B9C  plan-2  H24  0.020
 B9C  plan-3  CAV  0.020
 B9C  plan-3  CAZ  0.020
 B9C  plan-3  CBE  0.020
 B9C  plan-3  CBD  0.020
 B9C  plan-3  NBA  0.020
 B9C  plan-3  NBB  0.020
 B9C  plan-3  CBF  0.020
 B9C  plan-3  CBG  0.020
 B9C  plan-3  CBH  0.020
 B9C  plan-3  CBC  0.020
 B9C  plan-3  NAY  0.020
 B9C  plan-3  H14  0.020
 B9C  plan-3  H16  0.020
 B9C  plan-3  H17  0.020
 B9C  plan-3  H6   0.020
 B9C  plan-4  CBC  0.020
 B9C  plan-4  NAY  0.020
 B9C  plan-4  CAX  0.020
 B9C  plan-4  H18  0.020
 B9C  plan-5  CAQ  0.020
 B9C  plan-5  NAP  0.020
 B9C  plan-5  SAO  0.020
 B9C  plan-5  H25  0.020

