# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 20:05:15 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: (1~{S},5~{S},6~{R})-10-(1,3-benzothiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-[(1~{S})-1-pyridin-2-ylethyl]-3,10-diazabicyclo[4.3.1]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@H]1CN([C@@H](C)c2ccccn2)C(=O)[C@@H]3CCC[C@H]1N3[S](=O)(=O)c4ccc5ncsc5c4
#
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
 RSB  RSB  "(1S,5S,6R)-10-(benzo[d]thiazol-6-ylsulfonyl)-5-(methoxymethyl)-3-(pyridin-2-ylethyl)-3,10-diazabicyclo[4.3.1]decan-2-one"
  ligand  62  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RSB
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
 RSB  CAC  C  CR16  0  -0.250   5.9767  -13.5373  -20.2624
 RSB  CAD  C  CR56  0  -0.231   5.6739  -13.7499  -21.6010
 RSB  SAW  S  S2    0   0.242   4.2100  -14.3439  -22.2981
 RSB  CAX  C  CR15  0  -0.208   4.9486  -14.2007  -23.8595
 RSB  NAY  N  N     0  -0.370   6.1552  -13.7593  -23.8905
 RSB  CAE  C  CR56  0   0.359   6.6034  -13.4934  -22.6210
 RSB  CAF  C  CR16  0  -0.294   7.8737  -13.0100  -22.2956
 RSB  CAA  C  CR16  0  -0.238   8.1904  -12.8015  -20.9730
 RSB  CAB  C  CR6   0  -0.199   7.2431  -13.0705  -19.9750
 RSB  SAG  S  S     0   1.375   7.7150  -12.8321  -18.2847
 RSB  OAH  O  OS    0  -0.637   6.5076  -12.9449  -17.4788
 RSB  OAI  O  OS    0  -0.643   8.5070  -11.6153  -18.1918
 RSB  N    N  N     0  -0.611   8.7295  -14.1027  -18.0129
 RSB  CA   C  CH1   0  -0.224  10.0015  -13.8951  -17.3448
 RSB  C    C  C     0   0.575  11.2148  -14.4932  -18.0634
 RSB  O    O  O     0  -0.496  12.3051  -14.2350  -17.5672
 RSB  CB   C  CH2   0  -0.422   9.9203  -14.3186  -15.8749
 RSB  CAL  C  CH2   0  -0.464   9.3582  -15.7236  -15.7112
 RSB  CAO  C  CH2   0  -0.424   8.0273  -15.8632  -16.4415
 RSB  CAN  C  CH1   0  -0.098   8.1428  -15.4396  -17.9042
 RSB  CAQ  C  CH1   0  -0.323   8.9779  -16.4361  -18.7357
 RSB  CAU  C  CH2   0  -0.152   8.0766  -17.4678  -19.3950
 RSB  OAV  O  O2    0  -0.476   7.3101  -16.8469  -20.3935
 RSB  CBH  C  CH3   0  -0.392   6.4342  -17.7316  -21.0419
 RSB  CAR  C  CH2   0  -0.274   9.8615  -15.7459  -19.7667
 RSB  NAS  N  NT    0  -0.456  11.0924  -15.1875  -19.2120
 RSB  CAZ  C  CH1   0  -0.175  12.3115  -15.4844  -19.9672
 RSB  CBA  C  CH3   0  -0.679  12.7319  -16.9382  -19.8110
 RSB  CBB  C  CR6   0   0.251  12.1270  -15.0094  -21.3970
 RSB  NBC  N  N     0  -0.406  11.8171  -13.7197  -21.5236
 RSB  CBD  C  CR16  0  -0.080  11.6423  -13.2215  -22.7380
 RSB  CBE  C  CR16  0  -0.324  11.7641  -13.9740  -23.8985
 RSB  CBF  C  CR16  0  -0.146  12.0900  -15.3129  -23.7701
 RSB  CBG  C  CR16  0  -0.343  12.2751  -15.8413  -22.4993
 RSB  HAC  H  HCR6  0   0.301   5.2539  -13.7393  -19.4839
 RSB  HAX  H  HCR5  0   0.312   4.3895  -14.4777  -24.7436
 RSB  HAF  H  HCR6  0   0.279   8.5937  -12.8078  -23.0773
 RSB  HAA  H  HCR6  0   0.294   9.1778  -12.4459  -20.7081
 RSB  HA   H  HCH1  0   0.316  10.2195  -12.8265  -17.3716
 RSB  HB1  H  HCH2  0   0.252  10.9028  -14.2293  -15.4129
 RSB  HB2  H  HCH2  0   0.241   9.2658  -13.6047  -15.3670
 RSB  HAM  H  HCH2  0   0.251   9.2215  -15.9433  -14.6510
 RSB  HAL  H  HCH2  0   0.231  10.0783  -16.4606  -16.0789
 RSB  HB3  H  HCH2  0   0.240   7.2727  -15.2426  -15.9526
 RSB  HAO  H  HCH2  0   0.246   7.6673  -16.8940  -16.3952
 RSB  HAN  H  HCH1  0   0.286   7.1437  -15.3974  -18.3411
 RSB  HAQ  H  HCH1  0   0.272   9.6391  -17.0001  -18.0704
 RSB  HAU  H  HCH2  0   0.220   7.4296  -17.9356  -18.6370
 RSB  HB5  H  HCH2  0   0.219   8.6934  -18.2726  -19.8206
 RSB  HB9  H  HCH3  0   0.231   5.8759  -17.1650  -21.7866
 RSB  HBH  H  HCH3  0   0.204   6.9696  -18.5418  -21.5513
 RSB  HB8  H  HCH3  0   0.203   5.7193  -18.1871  -20.3461
 RSB  HB4  H  HCH2  0   0.276   9.3131  -14.9957  -20.3358
 RSB  HAR  H  HCH2  0   0.266  10.1691  -16.5022  -20.4903
 RSB  HAZ  H  HCH1  0   0.286  13.1018  -14.8661  -19.5423
 RSB  HBA  H  HCH3  0   0.254  12.8894  -17.1596  -18.7563
 RSB  HB6  H  HCH3  0   0.232  11.9882  -17.6378  -20.1948
 RSB  HB7  H  HCH3  0   0.244  13.6703  -17.1292  -20.3316
 RSB  HBD  H  HCR6  0   0.263  11.3920  -12.1674  -22.7953
 RSB  HBE  H  HCR6  0   0.269  11.6075  -13.5181  -24.8663
 RSB  HBF  H  HCR6  0   0.273  12.1963  -15.9430  -24.6435
 RSB  HBG  H  HCR6  0   0.272  12.5247  -16.8862  -22.3786

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
 RSB  CAX  NAY  aromatic  1.285  0.020  1.285
 RSB  CAX  SAW  aromatic  1.733  0.020  1.733
 RSB  CBE  CBF  aromatic  1.384  0.020  1.384
 RSB  CBE  CBD  aromatic  1.388  0.020  1.388
 RSB  NAY  CAE  aromatic  1.372  0.020  1.372
 RSB  CBF  CBG  aromatic  1.389  0.020  1.389
 RSB  CBD  NBC  aromatic  1.324  0.020  1.324
 RSB  CAE  CAF  aromatic  1.398  0.020  1.398
 RSB  CAE  CAD  aromatic  1.404  0.020  1.404
 RSB  SAW  CAD  aromatic  1.727  0.020  1.727
 RSB  CBG  CBB  aromatic  1.389  0.020  1.389
 RSB  CAF  CAA  aromatic  1.376  0.020  1.376
 RSB  CAD  CAC  aromatic  1.389  0.020  1.389
 RSB  NBC  CBB  aromatic  1.332  0.020  1.332
 RSB  CBB  CAZ  single    1.518  0.020  1.518
 RSB  CAA  CAB  aromatic  1.402  0.020  1.402
 RSB  CBH  OAV  single    1.404  0.020  1.404
 RSB  CAC  CAB  aromatic  1.380  0.020  1.380
 RSB  OAV  CAU  single    1.404  0.020  1.404
 RSB  CAZ  CBA  single    1.521  0.020  1.521
 RSB  CAZ  NAS  single    1.464  0.020  1.464
 RSB  CAB  SAG  single    1.771  0.020  1.771
 RSB  CAR  NAS  single    1.461  0.020  1.461
 RSB  CAR  CAQ  single    1.523  0.020  1.523
 RSB  CAU  CAQ  single    1.520  0.020  1.520
 RSB  NAS  C    single    1.348  0.020  1.348
 RSB  CAQ  CAN  single    1.543  0.020  1.543
 RSB  SAG  N    single    1.648  0.020  1.648
 RSB  SAG  OAI  double    1.455  0.020  1.455
 RSB  SAG  OAH  double    1.456  0.020  1.456
 RSB  C    O    double    1.225  0.020  1.225
 RSB  C    CA   single    1.532  0.020  1.532
 RSB  N    CAN  single    1.464  0.020  1.464
 RSB  N    CA   single    1.452  0.020  1.452
 RSB  CAN  CAO  single    1.527  0.020  1.527
 RSB  CA   CB   single    1.532  0.020  1.532
 RSB  CAO  CAL  single    1.525  0.020  1.525
 RSB  CB   CAL  single    1.522  0.020  1.522
 RSB  CAC  HAC  single    0.930  0.020  1.080
 RSB  CAX  HAX  single    0.930  0.020  1.080
 RSB  CAF  HAF  single    0.930  0.020  1.080
 RSB  CAA  HAA  single    0.930  0.020  1.080
 RSB  CA   HA   single    0.970  0.020  1.090
 RSB  CB   HB1  single    0.970  0.020  1.090
 RSB  CB   HB2  single    0.970  0.020  1.090
 RSB  CAL  HAM  single    0.970  0.020  1.090
 RSB  CAL  HAL  single    0.970  0.020  1.090
 RSB  CAO  HB3  single    0.970  0.020  1.090
 RSB  CAO  HAO  single    0.970  0.020  1.090
 RSB  CAN  HAN  single    0.970  0.020  1.090
 RSB  CAQ  HAQ  single    0.970  0.020  1.090
 RSB  CAU  HAU  single    0.970  0.020  1.090
 RSB  CAU  HB5  single    0.970  0.020  1.090
 RSB  CBH  HB9  single    0.970  0.020  1.090
 RSB  CBH  HBH  single    0.970  0.020  1.090
 RSB  CBH  HB8  single    0.970  0.020  1.090
 RSB  CAR  HB4  single    0.970  0.020  1.090
 RSB  CAR  HAR  single    0.970  0.020  1.090
 RSB  CAZ  HAZ  single    0.970  0.020  1.090
 RSB  CBA  HBA  single    0.970  0.020  1.090
 RSB  CBA  HB6  single    0.970  0.020  1.090
 RSB  CBA  HB7  single    0.970  0.020  1.090
 RSB  CBD  HBD  single    0.930  0.020  1.080
 RSB  CBE  HBE  single    0.930  0.020  1.080
 RSB  CBF  HBF  single    0.930  0.020  1.080
 RSB  CBG  HBG  single    0.930  0.020  1.080

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
 RSB  HAC  CAC  CAB  121.78  3.000
 RSB  HAC  CAC  CAD  121.30  3.000
 RSB  CAB  CAC  CAD  116.91  3.000
 RSB  CAE  CAD  SAW  109.32  3.000
 RSB  SAW  CAD  CAC  128.80  3.000
 RSB  CAE  CAD  CAC  121.88  3.000
 RSB  CAX  SAW  CAD   88.51  3.000
 RSB  HAX  CAX  NAY  123.60  3.000
 RSB  HAX  CAX  SAW  119.65  3.000
 RSB  NAY  CAX  SAW  116.75  3.000
 RSB  CAE  NAY  CAX  110.54  3.000
 RSB  CAF  CAE  NAY  125.40  3.000
 RSB  CAF  CAE  CAD  119.73  3.000
 RSB  NAY  CAE  CAD  114.87  3.000
 RSB  HAF  CAF  CAA  120.87  3.000
 RSB  HAF  CAF  CAE  120.09  3.000
 RSB  CAA  CAF  CAE  119.04  3.000
 RSB  HAA  CAA  CAB  120.34  3.000
 RSB  HAA  CAA  CAF  119.67  3.000
 RSB  CAB  CAA  CAF  119.98  3.000
 RSB  SAG  CAB  CAA  118.27  3.000
 RSB  SAG  CAB  CAC  119.26  3.000
 RSB  CAA  CAB  CAC  122.46  3.000
 RSB  N    SAG  OAI  107.40  3.000
 RSB  OAI  SAG  OAH  118.75  3.000
 RSB  N    SAG  OAH  111.06  3.000
 RSB  OAH  SAG  CAB  107.27  3.000
 RSB  OAI  SAG  CAB  108.57  3.000
 RSB  N    SAG  CAB  102.57  3.000
 RSB  CAN  N    CA   116.58  3.000
 RSB  CA   N    SAG  120.32  3.000
 RSB  CAN  N    SAG  118.00  3.000
 RSB  HA   CA   CB   107.76  3.000
 RSB  HA   CA   C    102.27  3.000
 RSB  CB   CA   C    112.59  3.000
 RSB  HA   CA   N    107.69  3.000
 RSB  CB   CA   N    110.84  3.000
 RSB  C    CA   N    114.98  3.000
 RSB  NAS  C    O    122.31  3.000
 RSB  O    C    CA   115.63  3.000
 RSB  NAS  C    CA   121.94  3.000
 RSB  HB2  CB   HB1  106.81  3.000
 RSB  HB2  CB   CAL  109.37  3.000
 RSB  HB1  CB   CAL  111.29  3.000
 RSB  HB2  CB   CA   107.27  3.000
 RSB  HB1  CB   CA   109.67  3.000
 RSB  CAL  CB   CA   112.21  3.000
 RSB  HAL  CAL  HAM  105.87  3.000
 RSB  HAL  CAL  CAO  110.60  3.000
 RSB  HAM  CAL  CAO  109.73  3.000
 RSB  HAL  CAL  CB   110.04  3.000
 RSB  HAM  CAL  CB   109.67  3.000
 RSB  CAO  CAL  CB   110.82  3.000
 RSB  HAO  CAO  HB3  106.82  3.000
 RSB  HAO  CAO  CAN  109.10  3.000
 RSB  HB3  CAO  CAN  108.86  3.000
 RSB  HAO  CAO  CAL  110.71  3.000
 RSB  HB3  CAO  CAL  109.66  3.000
 RSB  CAN  CAO  CAL  111.55  3.000
 RSB  HAN  CAN  CAQ  107.74  3.000
 RSB  HAN  CAN  CAO  108.96  3.000
 RSB  CAQ  CAN  CAO  112.20  3.000
 RSB  HAN  CAN  N    107.57  3.000
 RSB  CAO  CAN  N    110.78  3.000
 RSB  CAQ  CAN  N    109.44  3.000
 RSB  HAQ  CAQ  CAR  107.12  3.000
 RSB  HAQ  CAQ  CAU  105.79  3.000
 RSB  CAR  CAQ  CAU  110.97  3.000
 RSB  HAQ  CAQ  CAN  109.40  3.000
 RSB  CAU  CAQ  CAN  110.55  3.000
 RSB  CAR  CAQ  CAN  112.70  3.000
 RSB  HB5  CAU  HAU  106.57  3.000
 RSB  HB5  CAU  OAV  110.78  3.000
 RSB  HAU  CAU  OAV  110.91  3.000
 RSB  HB5  CAU  CAQ  109.39  3.000
 RSB  HAU  CAU  CAQ  109.77  3.000
 RSB  OAV  CAU  CAQ  109.39  3.000
 RSB  CBH  OAV  CAU  112.98  3.000
 RSB  HB8  CBH  HBH  107.83  3.000
 RSB  HB8  CBH  HB9  108.40  3.000
 RSB  HBH  CBH  HB9  108.47  3.000
 RSB  HB8  CBH  OAV  112.05  3.000
 RSB  HBH  CBH  OAV  112.06  3.000
 RSB  HB9  CBH  OAV  107.91  3.000
 RSB  HAR  CAR  HB4  105.83  3.000
 RSB  HAR  CAR  NAS  106.21  3.000
 RSB  HB4  CAR  NAS  111.05  3.000
 RSB  HAR  CAR  CAQ  107.36  3.000
 RSB  HB4  CAR  CAQ  111.93  3.000
 RSB  NAS  CAR  CAQ  113.89  3.000
 RSB  CAZ  NAS  CAR  115.35  3.000
 RSB  CAR  NAS  C    126.65  3.000
 RSB  CAZ  NAS  C    117.93  3.000
 RSB  HAZ  CAZ  CBB  106.13  3.000
 RSB  HAZ  CAZ  CBA  107.57  3.000
 RSB  CBB  CAZ  CBA  115.42  3.000
 RSB  HAZ  CAZ  NAS  106.71  3.000
 RSB  CBA  CAZ  NAS  111.77  3.000
 RSB  CBB  CAZ  NAS  108.73  3.000
 RSB  HB7  CBA  HB6  107.85  3.000
 RSB  HB7  CBA  HBA  107.60  3.000
 RSB  HB6  CBA  HBA  107.99  3.000
 RSB  HB7  CBA  CAZ  110.87  3.000
 RSB  HB6  CBA  CAZ  112.85  3.000
 RSB  HBA  CBA  CAZ  109.49  3.000
 RSB  CBG  CBB  NBC  121.95  3.000
 RSB  NBC  CBB  CAZ  114.88  3.000
 RSB  CBG  CBB  CAZ  123.18  3.000
 RSB  CBD  NBC  CBB  118.82  3.000
 RSB  HBD  CBD  CBE  120.18  3.000
 RSB  HBD  CBD  NBC  116.39  3.000
 RSB  CBE  CBD  NBC  123.43  3.000
 RSB  HBE  CBE  CBF  121.68  3.000
 RSB  HBE  CBE  CBD  120.45  3.000
 RSB  CBF  CBE  CBD  117.87  3.000
 RSB  HBF  CBF  CBG  120.26  3.000
 RSB  HBF  CBF  CBE  120.77  3.000
 RSB  CBG  CBF  CBE  118.98  3.000
 RSB  HBG  CBG  CBF  120.05  3.000
 RSB  HBG  CBG  CBB  120.99  3.000
 RSB  CBF  CBG  CBB  118.96  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
 RSB  CONST_01  NAY  CAE  CAD  CAC   180.00   0.0  0
 RSB  CONST_02  CAF  CAE  CAD  CAC     0.00   0.0  0
 RSB  CONST_03  CAX  SAW  CAD  CAC   180.00   0.0  0
 RSB  CONST_04  CAF  CAA  CAB  CAC     0.00   0.0  0
 RSB  CONST_05  CAX  NAY  CAE  CAD     0.00   0.0  0
 RSB  CONST_06  CAA  CAF  CAE  CAD     0.00   0.0  0
 RSB  CONST_07  NAY  CAX  SAW  CAD     0.00   0.0  0
 RSB  CONST_08  CAA  CAB  CAC  CAD     0.00   0.0  0
 RSB  CONST_09  CAE  NAY  CAX  SAW     0.00   0.0  0
 RSB  CONST_10  NAY  CAE  CAD  SAW     0.00   0.0  0
 RSB  CONST_11  CAF  CAE  CAD  SAW   180.00   0.0  0
 RSB  CONST_12  CAB  CAC  CAD  SAW   180.00   0.0  0
 RSB  CONST_13  CAF  CAE  NAY  CAX   180.00   0.0  0
 RSB  CONST_14  CAE  CAD  SAW  CAX     0.00   0.0  0
 RSB  CONST_15  CAA  CAF  CAE  NAY   180.00   0.0  0
 RSB  CONST_16  CAB  CAA  CAF  CAE     0.00   0.0  0
 RSB  CONST_17  CAB  CAC  CAD  CAE     0.00   0.0  0
 RSB  CONST_18  CBE  CBF  CBG  CBB     0.00   0.0  0
 RSB  CONST_19  CBE  CBD  NBC  CBB     0.00   0.0  0
 RSB  CONST_20  CBF  CBE  CBD  NBC     0.00   0.0  0
 RSB  CONST_21  CBF  CBG  CBB  NBC     0.00   0.0  0
 RSB  CONST_22  CBG  CBF  CBE  CBD     0.00   0.0  0
 RSB  CONST_23  CBG  CBB  NBC  CBD     0.00   0.0  0
 RSB  CONST_25  SAG  CAB  CAC  CAD   180.00   0.0  0
 RSB  CONST_26  SAG  CAB  CAA  CAF   180.00   0.0  0
 RSB  CONST_27  CBF  CBG  CBB  CAZ   180.00   0.0  0
 RSB  CONST_28  CBD  NBC  CBB  CAZ   180.00   0.0  0
 RSB  CONST_29  CAZ  NAS  C    CA    180.00   0.0  0
 RSB  CONST_30  CAR  NAS  C    O     180.00   0.0  0
 RSB  CONST_31  HAA  CAA  CAB  CAC   180.00   0.0  0
 RSB  CONST_32  HAF  CAF  CAE  CAD   180.00   0.0  0
 RSB  CONST_33  HAX  CAX  SAW  CAD   180.00   0.0  0
 RSB  CONST_34  HAC  CAC  CAD  SAW     0.00   0.0  0
 RSB  CONST_35  HAF  CAF  CAE  NAY     0.00   0.0  0
 RSB  CONST_36  HAX  CAX  NAY  CAE   180.00   0.0  0
 RSB  CONST_37  HAA  CAA  CAF  CAE   180.00   0.0  0
 RSB  CONST_38  HAC  CAC  CAD  CAE   180.00   0.0  0
 RSB  CONST_39  HAC  CAC  CAB  CAA   180.00   0.0  0
 RSB  CONST_40  HAF  CAF  CAA  CAB   180.00   0.0  0
 RSB  CONST_41  HBF  CBF  CBG  CBB   180.00   0.0  0
 RSB  CONST_42  HBD  CBD  NBC  CBB   180.00   0.0  0
 RSB  CONST_43  HBE  CBE  CBD  NBC   180.00   0.0  0
 RSB  CONST_44  HBG  CBG  CBB  NBC   180.00   0.0  0
 RSB  CONST_45  HBF  CBF  CBE  CBD   180.00   0.0  0
 RSB  CONST_46  HBG  CBG  CBF  CBE   180.00   0.0  0
 RSB  CONST_47  HBD  CBD  CBE  CBF   180.00   0.0  0
 RSB  CONST_48  HBE  CBE  CBF  CBG   180.00   0.0  0
 RSB  CONST_49  CAZ  NAS  C    O       0.00   0.0  0
 RSB  Var_01    CAO  CAL  CB   CA    -52.86  30.0  1
 RSB  Var_02    CAQ  CAR  NAS  C     -43.46  30.0  3
 RSB  Var_03    CAN  CAO  CAL  CB     53.46  30.0  1
 RSB  Var_04    N    SAG  CAB  CAC   105.81  30.0  2
 RSB  Var_05    N    SAG  CAB  CAA   -72.84  30.0  2
 RSB  Var_06    CAN  N    SAG  CAB   -72.38  30.0  3
 RSB  Var_07    CA   N    SAG  CAB   133.71  30.0  3
 RSB  Var_08    CAZ  NAS  CAR  CAQ   133.30  30.0  3
 RSB  Var_09    HAM  CAL  CB   CA   -174.16  30.0  1
 RSB  Var_10    HAL  CAL  CB   CA     69.78  30.0  1
 RSB  Var_11    HB4  CAR  NAS  C      84.00  30.0  3
 RSB  Var_12    HAR  CAR  NAS  C    -161.41  30.0  3
 RSB  Var_13    HB3  CAO  CAL  CB    -67.22  30.0  1
 RSB  Var_14    HAO  CAO  CAL  CB    175.16  30.0  1
 RSB  Var_15    HB1  CB   CAL  CAO  -176.17  30.0  1
 RSB  Var_16    HB2  CB   CAL  CAO    66.05  30.0  1
 RSB  Var_17    HAM  CAL  CAO  CAN   174.72  30.0  1
 RSB  Var_18    HAL  CAL  CAO  CAN   -68.85  30.0  1
 RSB  Var_19    OAI  SAG  CAB  CAC  -140.73  30.0  2
 RSB  Var_20    OAH  SAG  CAB  CAC   -11.25  30.0  2
 RSB  Var_21    OAI  SAG  CAB  CAA    40.63  30.0  2
 RSB  Var_22    OAH  SAG  CAB  CAA   170.11  30.0  2
 RSB  Var_23    CAN  N    SAG  OAH    41.94  30.0  3
 RSB  Var_24    CA   N    SAG  OAH  -111.98  30.0  3
 RSB  Var_25    CAN  N    SAG  OAI   173.30  30.0  3
 RSB  Var_26    CA   N    SAG  OAI    19.39  30.0  3
 RSB  Var_27    HB4  CAR  NAS  CAZ   -99.24  30.0  3
 RSB  Var_28    HAR  CAR  NAS  CAZ    15.35  30.0  3
 RSB  Var_29    CBH  OAV  CAU  CAQ  -179.21  30.0  1
 RSB  Var_30    HB9  CBH  OAV  CAU   179.33  30.0  3
 RSB  Var_31    HBH  CBH  OAV  CAU   -61.31  30.0  3
 RSB  Var_32    HB8  CBH  OAV  CAU    60.07  30.0  3
 RSB  Var_33    HAU  CAU  OAV  CBH   -57.99  30.0  3
 RSB  Var_34    HB5  CAU  OAV  CBH    60.14  30.0  3

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
 RSB  chir_01  CA   C    N    CB   negativ
 RSB  chir_02  CAN  N    CAQ  CAO  negativ
 RSB  chir_03  CAQ  CAN  CAU  CAR  negativ
 RSB  chir_04  CAZ  NAS  CBB  CBA  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
 RSB  plan-1  CAZ  0.020
 RSB  plan-1  CBB  0.020
 RSB  plan-1  NBC  0.020
 RSB  plan-1  CBD  0.020
 RSB  plan-1  CBE  0.020
 RSB  plan-1  CBF  0.020
 RSB  plan-1  CBG  0.020
 RSB  plan-1  HBD  0.020
 RSB  plan-1  HBE  0.020
 RSB  plan-1  HBF  0.020
 RSB  plan-1  HBG  0.020
 RSB  plan-2  CAC  0.020
 RSB  plan-2  CAD  0.020
 RSB  plan-2  SAW  0.020
 RSB  plan-2  CAX  0.020
 RSB  plan-2  NAY  0.020
 RSB  plan-2  CAE  0.020
 RSB  plan-2  CAF  0.020
 RSB  plan-2  CAA  0.020
 RSB  plan-2  CAB  0.020
 RSB  plan-2  SAG  0.020
 RSB  plan-2  HAC  0.020
 RSB  plan-2  HAX  0.020
 RSB  plan-2  HAF  0.020
 RSB  plan-2  HAA  0.020
 RSB  plan-3  CA   0.020
 RSB  plan-3  C    0.020
 RSB  plan-3  O    0.020
 RSB  plan-3  CAR  0.020
 RSB  plan-3  NAS  0.020
 RSB  plan-3  CAZ  0.020

