# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:41:27 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC1=C(Br)C(=O)NC(=N1)c2cc(ccc2OCC)[S](=O)(=O)N3CCN(C)CC3
#
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
 5BB  5BB  5-bromo-2-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-6-octylpyrimidin-4(3H)-one  ligand  72  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5BB
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
 5BB  CAU  C   CH2   0  -0.317  -5.6140  -0.7165  -0.4926
 5BB  CAS  C   CH2   0  -0.276  -6.8667  -0.9569  -1.3131
 5BB  NBG  N   NT    0  -0.415  -7.4135   0.2922  -1.7985
 5BB  CAC  C   CH3   0  -0.520  -8.5608   0.0733  -2.6503
 5BB  CAT  C   CH2   0  -0.276  -7.7307   1.1645  -0.6873
 5BB  CAV  C   CH2   0  -0.318  -6.4957   1.4535   0.1446
 5BB  NBH  N   N     0  -0.566  -5.9381   0.1849   0.6147
 5BB  SBI  S   S     0   1.379  -4.8495   0.2547   1.8559
 5BB  OAE  O   OS    0  -0.650  -5.3787   1.1917   2.8328
 5BB  OAF  O   OS    0  -0.650  -4.5693  -1.1165   2.2488
 5BB  CAZ  C   CR6   0  -0.218  -3.3598   0.9376   1.1976
 5BB  CAJ  C   CR16  0  -0.236  -2.3684   0.0901   0.7203
 5BB  CAH  C   CR16  0  -0.211  -3.1892   2.3143   1.1400
 5BB  CAI  C   CR16  0  -0.379  -2.0371   2.8506   0.5931
 5BB  CBA  C   CR6   0   0.431  -1.0333   2.0114   0.1075
 5BB  OAY  O   O2    0  -0.443   0.0890   2.4344  -0.4584
 5BB  CAL  C   CH2   0  -0.200   0.3539   3.8339  -0.5629
 5BB  CAB  C   CH3   0  -0.682   1.6803   3.9969  -1.2634
 5BB  CBD  C   CR6   0  -0.122  -1.2043   0.6179   0.1913
 5BB  CBE  C   CR6   0   0.477  -0.1279  -0.2892  -0.2550
 5BB  NAW  N   N     0  -0.425   1.0436  -0.2163   0.2828
 5BB  NAX  N   NR16  0  -0.671  -0.4425  -1.1969  -1.1995
 5BB  CBF  C   CR6   0   0.577   0.4446  -2.1430  -1.6893
 5BB  OAD  O   O     0  -0.450   0.1042  -2.9438  -2.5393
 5BB  CBC  C   CR6   0  -0.353   1.7484  -2.0267  -1.0813
 5BB  BR   BR  BR    0  -0.013   3.0329  -3.2360  -1.7076
 5BB  CBB  C   CR6   0   0.321   2.0098  -1.0857  -0.1263
 5BB  CAR  C   CH2   0  -0.511   3.3411  -0.8780   0.5210
 5BB  CAQ  C   CH2   0  -0.425   4.1911   0.1260  -0.2651
 5BB  CAP  C   CH2   0  -0.417   5.5043   0.4330   0.4428
 5BB  CAO  C   CH2   0  -0.413   6.4066   1.3688  -0.3509
 5BB  CAN  C   CH2   0  -0.412   7.7049   1.6995   0.3755
 5BB  CAM  C   CH2   0  -0.407   8.6387   2.5907  -0.4328
 5BB  CAK  C   CH2   0  -0.419   9.9330   2.9277   0.2982
 5BB  CAA  C   CH3   0  -0.664  10.8644   3.8060  -0.5252
 5BB  H1   H   HCH2  0   0.276  -5.2555  -1.6687  -0.1067
 5BB  H2   H   HCH2  0   0.237  -4.8352  -0.2809  -1.1313
 5BB  H3   H   HCH2  0   0.252  -6.6005  -1.5897  -2.1624
 5BB  H4   H   HCH2  0   0.205  -7.5950  -1.5168  -0.7024
 5BB  H6   H   HCH3  0   0.197  -9.3968  -0.4192  -2.1311
 5BB  H7   H   HCH3  0   0.236  -8.9229   1.0249  -3.0414
 5BB  H8   H   HCH3  0   0.236  -8.2799  -0.5523  -3.4987
 5BB  H9   H   HCH2  0   0.252  -8.1130   2.1131  -1.0701
 5BB  H10  H   HCH2  0   0.205  -8.5099   0.7344  -0.0356
 5BB  H11  H   HCH2  0   0.238  -5.7643   2.0045  -0.4605
 5BB  H12  H   HCH2  0   0.276  -6.7787   2.0711   0.9937
 5BB  H13  H   HCR6  0   0.302  -2.4830  -0.9842   0.7925
 5BB  H14  H   HCR6  0   0.295  -3.9459   2.9847   1.5248
 5BB  H15  H   HCR6  0   0.305  -1.9325   3.9254   0.5529
 5BB  H16  H   HCH2  0   0.238  -0.4439   4.3239  -1.1288
 5BB  H17  H   HCH2  0   0.239   0.3833   4.2791   0.4359
 5BB  H18  H   HCH3  0   0.243   1.9223   5.0570  -1.3295
 5BB  H19  H   HCH3  0   0.238   2.4836   3.5024  -0.7168
 5BB  H20  H   HCH3  0   0.239   1.6473   3.5958  -2.2760
 5BB  H21  H   HNR6  0   0.436  -1.3704  -1.1891  -1.6072
 5BB  H22  H   HCH2  0   0.260   3.1634  -0.4896   1.5256
 5BB  H23  H   HCH2  0   0.254   3.8849  -1.8173   0.6278
 5BB  H24  H   HCH2  0   0.228   4.3940  -0.2693  -1.2649
 5BB  H25  H   HCH2  0   0.216   5.2911   0.8736   1.4225
 5BB  H26  H   HCH2  0   0.210   6.6375   0.9117  -1.3193
 5BB  H27  H   HCH2  0   0.208   7.4718   2.1867   1.3287
 5BB  H28  H   HCH2  0   0.206   8.8777   2.0980  -1.3820
 5BB  H29  H   HCH2  0   0.206   8.1203   3.5192  -0.6978
 5BB  H30  H   HCH2  0   0.210   9.6948   3.4280   1.2420
 5BB  H31  H   HCH2  0   0.210  10.4459   1.9997   0.5699
 5BB  H32  H   HCH3  0   0.216  11.1371   3.3180  -1.4628
 5BB  H33  H   HCH3  0   0.216  10.3888   4.7558  -0.7770
 5BB  H34  H   HCH3  0   0.226  11.7871   4.0299   0.0112
 5BB  H5   H   HCH2  0   0.231   3.6229   1.0508  -0.4046
 5BB  H35  H   HCH2  0   0.215   6.0375  -0.5032   0.6394
 5BB  H36  H   HCH2  0   0.208   5.8687   2.2968  -0.5739
 5BB  H37  H   HCH2  0   0.207   8.2235   0.7688   0.6316

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
 5BB  CAA  CAK  single    1.522  0.020  1.522
 5BB  CAK  CAM  single    1.524  0.020  1.524
 5BB  BR   CBC  single    1.872  0.020  1.872
 5BB  CAM  CAN  single    1.523  0.020  1.523
 5BB  CAN  CAO  single    1.524  0.020  1.524
 5BB  CAP  CAO  single    1.523  0.020  1.523
 5BB  CAP  CAQ  single    1.523  0.020  1.523
 5BB  CAQ  CAR  single    1.532  0.020  1.532
 5BB  CAR  CBB  single    1.495  0.020  1.495
 5BB  CBC  CBB  double    1.366  0.020  1.366
 5BB  CBC  CBF  single    1.443  0.020  1.443
 5BB  OAD  CBF  double    1.216  0.020  1.216
 5BB  CBB  NAW  single    1.363  0.020  1.363
 5BB  CBF  NAX  single    1.386  0.020  1.386
 5BB  NAW  CBE  double    1.291  0.020  1.291
 5BB  NAX  CBE  single    1.347  0.020  1.347
 5BB  CBE  CBD  single    1.477  0.020  1.477
 5BB  CAB  CAL  single    1.509  0.020  1.509
 5BB  OAY  CAL  single    1.428  0.020  1.428
 5BB  OAY  CBA  single    1.326  0.020  1.326
 5BB  CBD  CBA  aromatic  1.406  0.020  1.406
 5BB  CBD  CAJ  aromatic  1.383  0.020  1.383
 5BB  CBA  CAI  aromatic  1.396  0.020  1.396
 5BB  CAJ  CAZ  aromatic  1.389  0.020  1.389
 5BB  CAI  CAH  aromatic  1.383  0.020  1.383
 5BB  CAZ  CAH  aromatic  1.388  0.020  1.388
 5BB  CAZ  SBI  single    1.766  0.020  1.766
 5BB  OAF  SBI  double    1.454  0.020  1.454
 5BB  CAU  CAS  single    1.517  0.020  1.517
 5BB  CAU  NBH  single    1.464  0.020  1.464
 5BB  CAS  NBG  single    1.447  0.020  1.447
 5BB  CAC  NBG  single    1.446  0.020  1.446
 5BB  SBI  NBH  single    1.652  0.020  1.652
 5BB  SBI  OAE  double    1.453  0.020  1.453
 5BB  NBG  CAT  single    1.448  0.020  1.448
 5BB  NBH  CAV  single    1.463  0.020  1.463
 5BB  CAV  CAT  single    1.517  0.020  1.517
 5BB  CAU  H1   single    0.970  0.020  1.090
 5BB  CAU  H2   single    0.970  0.020  1.090
 5BB  CAS  H3   single    0.970  0.020  1.090
 5BB  CAS  H4   single    0.970  0.020  1.090
 5BB  CAC  H6   single    0.970  0.020  1.090
 5BB  CAC  H7   single    0.970  0.020  1.090
 5BB  CAC  H8   single    0.970  0.020  1.090
 5BB  CAT  H9   single    0.970  0.020  1.090
 5BB  CAT  H10  single    0.970  0.020  1.090
 5BB  CAV  H11  single    0.970  0.020  1.090
 5BB  CAV  H12  single    0.970  0.020  1.090
 5BB  CAJ  H13  single    0.930  0.020  1.080
 5BB  CAH  H14  single    0.930  0.020  1.080
 5BB  CAI  H15  single    0.930  0.020  1.080
 5BB  CAL  H16  single    0.970  0.020  1.090
 5BB  CAL  H17  single    0.970  0.020  1.090
 5BB  CAB  H18  single    0.970  0.020  1.090
 5BB  CAB  H19  single    0.970  0.020  1.090
 5BB  CAB  H20  single    0.970  0.020  1.090
 5BB  NAX  H21  single    0.860  0.020  1.020
 5BB  CAR  H22  single    0.970  0.020  1.090
 5BB  CAR  H23  single    0.970  0.020  1.090
 5BB  CAQ  H24  single    0.970  0.020  1.090
 5BB  CAP  H25  single    0.970  0.020  1.090
 5BB  CAO  H26  single    0.970  0.020  1.090
 5BB  CAN  H27  single    0.970  0.020  1.090
 5BB  CAM  H28  single    0.970  0.020  1.090
 5BB  CAM  H29  single    0.970  0.020  1.090
 5BB  CAK  H30  single    0.970  0.020  1.090
 5BB  CAK  H31  single    0.970  0.020  1.090
 5BB  CAA  H32  single    0.970  0.020  1.090
 5BB  CAA  H33  single    0.970  0.020  1.090
 5BB  CAA  H34  single    0.970  0.020  1.090
 5BB  CAQ  H5   single    0.970  0.020  1.090
 5BB  CAP  H35  single    0.970  0.020  1.090
 5BB  CAO  H36  single    0.970  0.020  1.090
 5BB  CAN  H37  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
 5BB  H2   CAU  H1   108.66  3.000
 5BB  H2   CAU  NBH  110.67  3.000
 5BB  H1   CAU  NBH  110.08  3.000
 5BB  H2   CAU  CAS  109.53  3.000
 5BB  H1   CAU  CAS  108.98  3.000
 5BB  NBH  CAU  CAS  108.90  3.000
 5BB  H4   CAS  H3   107.30  3.000
 5BB  H4   CAS  NBG  111.98  3.000
 5BB  H3   CAS  NBG  109.35  3.000
 5BB  H4   CAS  CAU  109.05  3.000
 5BB  H3   CAS  CAU  108.13  3.000
 5BB  NBG  CAS  CAU  110.90  3.000
 5BB  CAT  NBG  CAC  111.69  3.000
 5BB  CAT  NBG  CAS  110.20  3.000
 5BB  CAC  NBG  CAS  111.51  3.000
 5BB  H8   CAC  H7   107.87  3.000
 5BB  H8   CAC  H6   107.81  3.000
 5BB  H7   CAC  H6   107.91  3.000
 5BB  H8   CAC  NBG  109.92  3.000
 5BB  H7   CAC  NBG  110.04  3.000
 5BB  H6   CAC  NBG  113.12  3.000
 5BB  H10  CAT  H9   107.37  3.000
 5BB  H10  CAT  CAV  108.99  3.000
 5BB  H9   CAT  CAV  108.17  3.000
 5BB  H10  CAT  NBG  111.92  3.000
 5BB  H9   CAT  NBG  109.32  3.000
 5BB  CAV  CAT  NBG  110.94  3.000
 5BB  H12  CAV  H11  108.58  3.000
 5BB  H12  CAV  NBH  109.92  3.000
 5BB  H11  CAV  NBH  111.01  3.000
 5BB  H12  CAV  CAT  108.93  3.000
 5BB  H11  CAV  CAT  109.62  3.000
 5BB  NBH  CAV  CAT  108.74  3.000
 5BB  SBI  NBH  CAV  117.11  3.000
 5BB  CAV  NBH  CAU  112.03  3.000
 5BB  SBI  NBH  CAU  116.64  3.000
 5BB  CAZ  SBI  OAF  107.63  3.000
 5BB  OAF  SBI  OAE  119.77  3.000
 5BB  CAZ  SBI  OAE  107.96  3.000
 5BB  OAE  SBI  NBH  106.99  3.000
 5BB  OAF  SBI  NBH  106.87  3.000
 5BB  CAZ  SBI  NBH  106.98  3.000
 5BB  CAH  CAZ  CAJ  120.21  3.000
 5BB  CAH  CAZ  SBI  120.17  3.000
 5BB  CAJ  CAZ  SBI  119.62  3.000
 5BB  H13  CAJ  CBD  119.54  3.000
 5BB  H13  CAJ  CAZ  120.47  3.000
 5BB  CBD  CAJ  CAZ  119.95  3.000
 5BB  H14  CAH  CAI  118.87  3.000
 5BB  H14  CAH  CAZ  120.92  3.000
 5BB  CAI  CAH  CAZ  120.20  3.000
 5BB  H15  CAI  CBA  121.03  3.000
 5BB  H15  CAI  CAH  118.74  3.000
 5BB  CBA  CAI  CAH  120.23  3.000
 5BB  CBD  CBA  OAY  116.38  3.000
 5BB  CBD  CBA  CAI  119.18  3.000
 5BB  OAY  CBA  CAI  124.43  3.000
 5BB  CAL  OAY  CBA  120.05  3.000
 5BB  H17  CAL  H16  108.04  3.000
 5BB  H17  CAL  CAB  110.87  3.000
 5BB  H16  CAL  CAB  110.65  3.000
 5BB  H17  CAL  OAY  109.69  3.000
 5BB  H16  CAL  OAY  109.97  3.000
 5BB  CAB  CAL  OAY  107.63  3.000
 5BB  H20  CAB  H19  108.74  3.000
 5BB  H20  CAB  H18  107.97  3.000
 5BB  H19  CAB  H18  107.95  3.000
 5BB  H20  CAB  CAL  111.41  3.000
 5BB  H19  CAB  CAL  111.47  3.000
 5BB  H18  CAB  CAL  109.18  3.000
 5BB  CBE  CBD  CBA  120.13  3.000
 5BB  CBA  CBD  CAJ  120.21  3.000
 5BB  CBE  CBD  CAJ  119.64  3.000
 5BB  NAX  CBE  NAW  122.81  3.000
 5BB  NAX  CBE  CBD  117.10  3.000
 5BB  NAW  CBE  CBD  120.06  3.000
 5BB  CBB  NAW  CBE  118.84  3.000
 5BB  H21  NAX  CBF  116.67  3.000
 5BB  H21  NAX  CBE  119.39  3.000
 5BB  CBF  NAX  CBE  123.92  3.000
 5BB  CBC  CBF  OAD  126.89  3.000
 5BB  OAD  CBF  NAX  121.14  3.000
 5BB  CBC  CBF  NAX  111.97  3.000
 5BB  CBB  CBC  BR   123.20  3.000
 5BB  CBB  CBC  CBF  121.53  3.000
 5BB  BR   CBC  CBF  115.27  3.000
 5BB  CAR  CBB  CBC  124.67  3.000
 5BB  CBC  CBB  NAW  120.91  3.000
 5BB  CAR  CBB  NAW  114.39  3.000
 5BB  H23  CAR  H22  107.31  3.000
 5BB  H23  CAR  CAQ  109.75  3.000
 5BB  H22  CAR  CAQ  109.22  3.000
 5BB  H23  CAR  CBB  111.52  3.000
 5BB  H22  CAR  CBB  107.63  3.000
 5BB  CAQ  CAR  CBB  111.28  3.000
 5BB  H5   CAQ  H24  106.57  3.000
 5BB  H5   CAQ  CAP  109.66  3.000
 5BB  H24  CAQ  CAP  109.74  3.000
 5BB  H5   CAQ  CAR  109.33  3.000
 5BB  H24  CAQ  CAR  109.57  3.000
 5BB  CAP  CAQ  CAR  111.83  3.000
 5BB  H35  CAP  H25  106.14  3.000
 5BB  H35  CAP  CAO  109.29  3.000
 5BB  H25  CAP  CAO  109.53  3.000
 5BB  H35  CAP  CAQ  109.32  3.000
 5BB  H25  CAP  CAQ  109.21  3.000
 5BB  CAO  CAP  CAQ  113.11  3.000
 5BB  H36  CAO  H26  106.08  3.000
 5BB  H36  CAO  CAN  109.36  3.000
 5BB  H26  CAO  CAN  109.41  3.000
 5BB  H36  CAO  CAP  109.61  3.000
 5BB  H26  CAO  CAP  109.22  3.000
 5BB  CAN  CAO  CAP  112.93  3.000
 5BB  H37  CAN  H27  105.96  3.000
 5BB  H37  CAN  CAM  109.32  3.000
 5BB  H27  CAN  CAM  109.39  3.000
 5BB  H37  CAN  CAO  109.29  3.000
 5BB  H27  CAN  CAO  109.27  3.000
 5BB  CAM  CAN  CAO  113.35  3.000
 5BB  H29  CAM  H28  105.94  3.000
 5BB  H29  CAM  CAK  109.29  3.000
 5BB  H28  CAM  CAK  109.25  3.000
 5BB  H29  CAM  CAN  109.51  3.000
 5BB  H28  CAM  CAN  109.29  3.000
 5BB  CAK  CAM  CAN  113.30  3.000
 5BB  H31  CAK  H30  105.99  3.000
 5BB  H31  CAK  CAA  109.68  3.000
 5BB  H30  CAK  CAA  109.63  3.000
 5BB  H31  CAK  CAM  109.24  3.000
 5BB  H30  CAK  CAM  109.26  3.000
 5BB  CAA  CAK  CAM  112.82  3.000
 5BB  H34  CAA  H33  107.66  3.000
 5BB  H34  CAA  H32  107.63  3.000
 5BB  H33  CAA  H32  107.44  3.000
 5BB  H34  CAA  CAK  111.72  3.000
 5BB  H33  CAA  CAK  111.11  3.000
 5BB  H32  CAA  CAK  111.07  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
 5BB  CONST_01  CBA  CBD  CAJ  CAZ     0.00   0.0  0
 5BB  CONST_02  CBA  CAI  CAH  CAZ     0.00   0.0  0
 5BB  CONST_03  CAI  CBA  CBD  CAJ     0.00   0.0  0
 5BB  CONST_04  CAI  CAH  CAZ  CAJ     0.00   0.0  0
 5BB  CONST_05  CBD  CBA  CAI  CAH     0.00   0.0  0
 5BB  CONST_06  CBD  CAJ  CAZ  CAH     0.00   0.0  0
 5BB  CONST_07  CBE  CBD  CAJ  CAZ   180.00   0.0  0
 5BB  CONST_08  CBE  CBD  CBA  CAI   180.00   0.0  0
 5BB  CONST_09  CBB  NAW  CBE  CBD   180.00   0.0  0
 5BB  CONST_10  CBF  NAX  CBE  CBD   180.00   0.0  0
 5BB  CONST_11  CBC  CBF  NAX  CBE     0.00   0.0  0
 5BB  CONST_12  CBF  NAX  CBE  NAW     0.00   0.0  0
 5BB  CONST_13  CBB  NAW  CBE  NAX     0.00   0.0  0
 5BB  CONST_14  CBD  CAJ  CAZ  SBI   180.00   0.0  0
 5BB  CONST_15  CAI  CAH  CAZ  SBI   180.00   0.0  0
 5BB  CONST_16  OAY  CBA  CBD  CAJ   180.00   0.0  0
 5BB  CONST_17  OAY  CBA  CAI  CAH   180.00   0.0  0
 5BB  CONST_18  CBE  CBD  CBA  OAY     0.00   0.0  0
 5BB  CONST_19  OAD  CBF  NAX  CBE   180.00   0.0  0
 5BB  CONST_20  H15  CAI  CAH  CAZ   180.00   0.0  0
 5BB  CONST_21  H14  CAH  CAZ  CAJ   180.00   0.0  0
 5BB  CONST_22  H13  CAJ  CAZ  CAH   180.00   0.0  0
 5BB  CONST_23  H21  NAX  CBE  CBD     0.00   0.0  0
 5BB  Var_01    CAT  NBG  CAS  CAU   -58.90  30.0  1
 5BB  Var_02    CAT  CAV  NBH  CAU    57.45  30.0  1
 5BB  Var_03    CAV  NBH  CAU  CAS   -57.39  30.0  1
 5BB  Var_04    CAV  CAT  NBG  CAS    59.07  30.0  1
 5BB  Var_05    NBH  CAU  CAS  NBG    57.36  30.0  1
 5BB  Var_06    NBH  CAV  CAT  NBG   -57.59  30.0  1
 5BB  Var_07    NAW  CBE  CBD  CAJ  -120.17  30.0  2
 5BB  Var_08    CAZ  SBI  NBH  CAU    64.98  30.0  2
 5BB  Var_09    CAJ  CAZ  SBI  NBH   -92.89  30.0  2
 5BB  Var_10    CBD  CBA  OAY  CAL  -178.89  30.0  2
 5BB  Var_11    CAQ  CAR  CBB  NAW   -88.61  30.0  3
 5BB  Var_12    H6   CAC  NBG  CAS    62.01  30.0  3
 5BB  Var_13    CAB  CAL  OAY  CBA  -179.15  30.0  3
 5BB  Var_14    CAP  CAQ  CAR  CBB   175.37  30.0  1
 5BB  Var_15    CAO  CAP  CAQ  CAR   176.80  30.0  1
 5BB  Var_16    CAN  CAO  CAP  CAQ   178.64  30.0  3
 5BB  Var_17    CAM  CAN  CAO  CAP   177.73  30.0  1
 5BB  Var_18    CAK  CAM  CAN  CAO   179.65  30.0  1
 5BB  Var_19    CAA  CAK  CAM  CAN   179.37  30.0  1
 5BB  Var_20    H18  CAB  CAL  OAY  -178.28  30.0  3
 5BB  Var_21    H32  CAA  CAK  CAM   -59.39  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
 5BB  plan-1  SBI  0.020
 5BB  plan-1  CAZ  0.020
 5BB  plan-1  CAJ  0.020
 5BB  plan-1  CAH  0.020
 5BB  plan-1  CAI  0.020
 5BB  plan-1  CBA  0.020
 5BB  plan-1  OAY  0.020
 5BB  plan-1  CBD  0.020
 5BB  plan-1  CBE  0.020
 5BB  plan-1  H13  0.020
 5BB  plan-1  H14  0.020
 5BB  plan-1  H15  0.020
 5BB  plan-2  CBD  0.020
 5BB  plan-2  CBE  0.020
 5BB  plan-2  NAW  0.020
 5BB  plan-2  NAX  0.020
 5BB  plan-2  CBF  0.020
 5BB  plan-2  OAD  0.020
 5BB  plan-2  CBC  0.020
 5BB  plan-2  BR   0.020
 5BB  plan-2  CBB  0.020
 5BB  plan-2  CAR  0.020
 5BB  plan-2  H21  0.020

