# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 19:38:32 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3O
#
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
 BS5  BS5  5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine  ligand  67  38  .  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_BS5
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
 BS5  S     S  S     0   1.542  -1.8867   4.5461  -1.3057
 BS5  N1    N  N     0  -0.473  -2.3707  -4.5024  -1.0692
 BS5  C2    C  CR16  0   0.048  -3.6059  -4.0530  -0.8642
 BS5  N3    N  N     0  -0.457  -3.9859  -2.8768  -0.3940
 BS5  C4    C  CR56  0   0.491  -2.9437  -2.0996  -0.1147
 BS5  C5    C  CR56  0   0.001  -1.6079  -2.4258  -0.2749
 BS5  C6    C  CR6   0   0.466  -1.3329  -3.7087  -0.7820
 BS5  N6    N  NH2   0  -0.814  -0.0913  -4.1523  -0.9774
 BS5  N7    N  N     0  -0.443  -0.8018  -1.3844   0.1076
 BS5  C8    C  CR15  0   0.129  -1.6275  -0.4589   0.4869
 BS5  N9    N  NR5   0  -0.546  -2.9439  -0.8268   0.3876
 BS5  C1'   C  CH1   0   0.214  -4.1052  -0.0367   0.6925
 BS5  N1B   N  NR15  0  -0.660   7.2325  -3.3637   0.1736
 BS5  S1B   S  S2    0  -0.025   6.1072  -0.3289   0.8920
 BS5  C2'   C  CH1   0  -0.061  -4.0684   0.6154   2.0749
 BS5  O2'   O  OH1   0  -0.651  -4.5198  -0.2915   3.0330
 BS5  C2B   C  CH1   0  -0.363   4.5789  -1.3219   0.9641
 BS5  N2B   N  NR15  0  -0.658   5.2370  -3.0782  -0.6728
 BS5  C3'   C  CH1   0  -0.022  -4.9749   1.8291   1.8550
 BS5  O3'   O  OH1   0  -0.665  -6.3253   1.4508   1.8534
 BS5  C3B   C  CR5   0   0.643   6.4983  -3.5091  -0.9558
 BS5  O3B   O  O     0  -0.529   6.8924  -3.9324  -2.0320
 BS5  C4'   C  CH1   0  -0.034  -4.5888   2.2319   0.4381
 BS5  O4'   O  O2    0  -0.495  -4.2282   1.0189  -0.2275
 BS5  C4B   C  CR15  0  -0.059   5.0401  -2.7660   0.7208
 BS5  C5'   C  CH2   0  -0.289  -3.4284   3.2134   0.4072
 BS5  N5'   N  NC1   0  -0.744  -3.0712   3.4731  -0.9819
 BS5  C5B   C  CR15  0  -0.052   6.4698  -2.9416   1.3182
 BS5  C6B   C  CH2   0  -0.564   6.9361  -1.5975   1.8819
 BS5  C7B   C  CH2   0  -0.424   3.5100  -0.8290   0.0076
 BS5  C8B   C  CH2   0  -0.419   2.9877   0.5621   0.3450
 BS5  C9B   C  CH2   0  -0.442   1.8440   0.9761  -0.5712
 BS5  CAB   C  CH2   0  -0.595   1.2823   2.3351  -0.1859
 BS5  CBB   C  C     0   0.591   0.0356   2.7074  -0.9432
 BS5  NBB   N  NC1   0  -0.820  -0.4786   3.9395  -0.6151
 BS5  OCB   O  O     0  -0.440  -0.5181   1.9985  -1.7553
 BS5  OP1   O  OS    0  -0.632  -1.7253   4.5829  -2.7389
 BS5  OP2   O  OS    0  -0.650  -2.1439   5.7533  -0.5537
 BS5  H2    H  HCR6  0   0.254  -4.4016  -4.7449  -1.1182
 BS5  HN6   H  HNH2  0   0.406   0.0699  -5.0584  -1.3820
 BS5  HN6A  H  HNH2  0   0.406   0.7020  -3.5616  -0.8011
 BS5  H8    H  HCR5  0   0.279  -1.3343   0.5113   0.8578
 BS5  H1'   H  HCH1  0   0.270  -4.9600  -0.7164   0.6203
 BS5  H2'   H  HCH1  0   0.254  -3.0550   0.9684   2.3024
 BS5  HO2'  H  HOH1  0   0.472  -4.2275   0.0010   3.9025
 BS5  H2B   H  HCH1  0   0.275   4.1979  -1.2658   1.9897
 BS5  HN2B  H  HNR5  0   0.396   4.4724  -3.3401  -1.2721
 BS5  H3'   H  HCH1  0   0.261  -4.7744   2.6290   2.5794
 BS5  HO3'  H  HOH1  0   0.452  -6.4733   0.8717   2.6106
 BS5  H4'   H  HCH1  0   0.282  -5.4381   2.6764  -0.0877
 BS5  H4B   H  HCR5  0   0.281   4.3220  -3.4512   1.1799
 BS5  H5'   H  HCH2  0   0.288  -3.7535   4.1437   0.8717
 BS5  H5'A  H  HCH2  0   0.241  -2.5775   2.8344   0.9867
 BS5  HN5'  H  HNC1  0   0.420  -2.9921   2.6397  -1.5575
 BS5  H5B   H  HCR5  0   0.280   6.4902  -3.6969   2.1072
 BS5  H6B   H  HCH2  0   0.289   8.0176  -1.4817   1.8236
 BS5  H6BA  H  HCH2  0   0.273   6.6371  -1.5006   2.9271
 BS5  H7B   H  HCH2  0   0.234   3.8932  -0.8444  -1.0160
 BS5  H7BA  H  HCH2  0   0.237   2.6732  -1.5367   0.0405
 BS5  H8B   H  HCH2  0   0.221   2.6444   0.5745   1.3849
 BS5  H8BA  H  HCH2  0   0.224   3.7985   1.2948   0.2821
 BS5  H9B   H  HCH2  0   0.231   2.1930   0.9995  -1.6071
 BS5  H9BA  H  HCH2  0   0.258   1.0591   0.2187  -0.5219
 BS5  HAB   H  HCH2  0   0.281   1.0405   2.3576   0.8825
 BS5  HABA  H  HCH2  0   0.289   2.0296   3.1217  -0.3308
 BS5  HNBB  H  HNC1  0   0.448  -0.0420   4.5138   0.0963
 BS5  HN1B  H  HNR5  0   0.400   8.1789  -3.6972   0.2398

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
 BS5  N5'  S     single    1.631  0.020  1.631
 BS5  NBB  S     single    1.682  0.020  1.682
 BS5  S    OP1   double    1.443  0.020  1.443
 BS5  S    OP2   double    1.445  0.020  1.445
 BS5  C6   N1    aromatic  1.338  0.020  1.338
 BS5  N1   C2    aromatic  1.330  0.020  1.330
 BS5  C2   N3    aromatic  1.322  0.020  1.322
 BS5  C2   H2    single    0.930  0.020  1.080
 BS5  C4   N3    aromatic  1.330  0.020  1.330
 BS5  C5   C4    aromatic  1.384  0.020  1.384
 BS5  C4   N9    aromatic  1.368  0.020  1.368
 BS5  C6   C5    aromatic  1.407  0.020  1.407
 BS5  N7   C5    aromatic  1.371  0.020  1.371
 BS5  N6   C6    single    1.333  0.020  1.333
 BS5  N6   HN6   single    0.860  0.020  1.020
 BS5  N6   HN6A  single    0.860  0.020  1.020
 BS5  N7   C8    aromatic  1.297  0.020  1.297
 BS5  C8   N9    aromatic  1.370  0.020  1.370
 BS5  C8   H8    single    0.930  0.020  1.080
 BS5  N9   C1'   single    1.437  0.020  1.437
 BS5  C1'  C2'   single    1.529  0.020  1.529
 BS5  C1'  O4'   single    1.406  0.020  1.406
 BS5  C1'  H1'   single    0.970  0.020  1.090
 BS5  N1B  C5B   single    1.439  0.020  1.439
 BS5  N1B  C3B   single    1.355  0.020  1.355
 BS5  N1B  HN1B  single    0.860  0.020  1.020
 BS5  C6B  S1B   single    1.810  0.020  1.810
 BS5  S1B  C2B   single    1.824  0.020  1.824
 BS5  C2'  O2'   single    1.394  0.020  1.394
 BS5  C2'  C3'   single    1.531  0.020  1.531
 BS5  C2'  H2'   single    0.970  0.020  1.090
 BS5  O2'  HO2'  single    0.850  0.020  0.980
 BS5  C2B  C4B   single    1.535  0.020  1.535
 BS5  C2B  C7B   single    1.517  0.020  1.517
 BS5  C2B  H2B   single    0.970  0.020  1.090
 BS5  C3B  N2B   single    1.363  0.020  1.363
 BS5  C4B  N2B   single    1.442  0.020  1.442
 BS5  N2B  HN2B  single    0.890  0.020  1.040
 BS5  C3'  O3'   single    1.402  0.020  1.402
 BS5  C3'  C4'   single    1.523  0.020  1.523
 BS5  C3'  H3'   single    0.970  0.020  1.090
 BS5  O3'  HO3'  single    0.850  0.020  0.980
 BS5  O3B  C3B   double    1.222  0.020  1.222
 BS5  O4'  C4'   single    1.430  0.020  1.430
 BS5  C4'  C5'   single    1.520  0.020  1.520
 BS5  C4'  H4'   single    0.970  0.020  1.090
 BS5  C5B  C4B   single    1.559  0.020  1.559
 BS5  C4B  H4B   single    0.970  0.020  1.090
 BS5  C5'  N5'   single    1.458  0.020  1.458
 BS5  C5'  H5'   single    0.970  0.020  1.090
 BS5  C5'  H5'A  single    0.970  0.020  1.090
 BS5  N5'  HN5'  single    0.890  0.020  1.040
 BS5  C6B  C5B   single    1.530  0.020  1.530
 BS5  C5B  H5B   single    0.970  0.020  1.090
 BS5  C6B  H6B   single    0.970  0.020  1.090
 BS5  C6B  H6BA  single    0.970  0.020  1.090
 BS5  C7B  C8B   single    1.524  0.020  1.524
 BS5  C7B  H7B   single    0.970  0.020  1.090
 BS5  C7B  H7BA  single    0.970  0.020  1.090
 BS5  C8B  C9B   single    1.523  0.020  1.523
 BS5  C8B  H8B   single    0.970  0.020  1.090
 BS5  C8B  H8BA  single    0.970  0.020  1.090
 BS5  C9B  CAB   single    1.520  0.020  1.520
 BS5  C9B  H9B   single    0.970  0.020  1.090
 BS5  C9B  H9BA  single    0.970  0.020  1.090
 BS5  CAB  CBB   single    1.505  0.020  1.505
 BS5  CAB  HAB   single    0.970  0.020  1.090
 BS5  CAB  HABA  single    0.970  0.020  1.090
 BS5  OCB  CBB   double    1.212  0.020  1.212
 BS5  CBB  NBB   single    1.375  0.020  1.375
 BS5  NBB  HNBB  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
 BS5  OP2   S    OP1  121.03  3.000
 BS5  OP2   S    NBB  103.69  3.000
 BS5  OP1   S    NBB  108.87  3.000
 BS5  OP2   S    N5'  108.48  3.000
 BS5  OP1   S    N5'  107.18  3.000
 BS5  NBB   S    N5'  106.82  3.000
 BS5  C6    N1   C2   119.13  3.000
 BS5  H2    C2   N3   116.09  3.000
 BS5  H2    C2   N1   115.44  3.000
 BS5  N3    C2   N1   128.47  3.000
 BS5  C4    N3   C2   111.67  3.000
 BS5  N9    C4   C5   105.18  3.000
 BS5  N9    C4   N3   128.37  3.000
 BS5  C5    C4   N3   126.46  3.000
 BS5  N7    C5   C6   132.71  3.000
 BS5  N7    C5   C4   110.85  3.000
 BS5  C6    C5   C4   116.44  3.000
 BS5  N6    C6   C5   122.58  3.000
 BS5  N6    C6   N1   119.59  3.000
 BS5  C5    C6   N1   117.83  3.000
 BS5  HN6A  N6   HN6  118.29  3.000
 BS5  HN6A  N6   C6   120.94  3.000
 BS5  HN6   N6   C6   120.55  3.000
 BS5  C8    N7   C5   104.43  3.000
 BS5  H8    C8   N9   121.81  3.000
 BS5  H8    C8   N7   124.68  3.000
 BS5  N9    C8   N7   113.50  3.000
 BS5  C1'   N9   C8   127.82  3.000
 BS5  C1'   N9   C4   126.11  3.000
 BS5  C8    N9   C4   106.03  3.000
 BS5  H1'   C1'  O4'  110.79  3.000
 BS5  H1'   C1'  C2'  110.08  3.000
 BS5  O4'   C1'  C2'  105.88  3.000
 BS5  H1'   C1'  N9   106.00  3.000
 BS5  O4'   C1'  N9   110.16  3.000
 BS5  C2'   C1'  N9   114.00  3.000
 BS5  HN1B  N1B  C5B  122.94  3.000
 BS5  HN1B  N1B  C3B  121.96  3.000
 BS5  C5B   N1B  C3B  114.04  3.000
 BS5  C6B   S1B  C2B   88.88  3.000
 BS5  H2'   C2'  C3'  108.77  3.000
 BS5  H2'   C2'  O2'  111.46  3.000
 BS5  C3'   C2'  O2'  115.00  3.000
 BS5  H2'   C2'  C1'  110.31  3.000
 BS5  C3'   C2'  C1'  101.19  3.000
 BS5  O2'   C2'  C1'  109.64  3.000
 BS5  HO2'  O2'  C2'  108.94  3.000
 BS5  H2B   C2B  C7B  109.19  3.000
 BS5  H2B   C2B  C4B  107.52  3.000
 BS5  C7B   C2B  C4B  114.67  3.000
 BS5  H2B   C2B  S1B  107.49  3.000
 BS5  C7B   C2B  S1B  112.87  3.000
 BS5  C4B   C2B  S1B  104.72  3.000
 BS5  HN2B  N2B  C4B  121.90  3.000
 BS5  HN2B  N2B  C3B  119.82  3.000
 BS5  C4B   N2B  C3B  113.31  3.000
 BS5  H3'   C3'  C4'  112.02  3.000
 BS5  H3'   C3'  O3'  111.92  3.000
 BS5  C4'   C3'  O3'  108.32  3.000
 BS5  H3'   C3'  C2'  112.01  3.000
 BS5  C4'   C3'  C2'  101.14  3.000
 BS5  O3'   C3'  C2'  110.89  3.000
 BS5  HO3'  O3'  C3'  107.98  3.000
 BS5  O3B   C3B  N2B  126.24  3.000
 BS5  O3B   C3B  N1B  126.63  3.000
 BS5  N2B   C3B  N1B  107.13  3.000
 BS5  H4'   C4'  C5'  108.71  3.000
 BS5  H4'   C4'  O4'  108.48  3.000
 BS5  C5'   C4'  O4'  110.23  3.000
 BS5  H4'   C4'  C3'  110.98  3.000
 BS5  C5'   C4'  C3'  112.54  3.000
 BS5  O4'   C4'  C3'  105.82  3.000
 BS5  C4'   O4'  C1'  110.76  3.000
 BS5  H4B   C4B  C5B  111.75  3.000
 BS5  H4B   C4B  N2B  111.09  3.000
 BS5  C5B   C4B  N2B  102.75  3.000
 BS5  H4B   C4B  C2B  109.00  3.000
 BS5  C5B   C4B  C2B  108.70  3.000
 BS5  N2B   C4B  C2B  113.45  3.000
 BS5  H5'A  C5'  H5'  107.53  3.000
 BS5  H5'A  C5'  N5'  112.02  3.000
 BS5  H5'   C5'  N5'  109.11  3.000
 BS5  H5'A  C5'  C4'  110.99  3.000
 BS5  H5'   C5'  C4'  108.35  3.000
 BS5  N5'   C5'  C4'  108.75  3.000
 BS5  HN5'  N5'  C5'  114.39  3.000
 BS5  HN5'  N5'  S    111.76  3.000
 BS5  C5'   N5'  S    118.98  3.000
 BS5  H5B   C5B  C6B  109.60  3.000
 BS5  H5B   C5B  C4B  111.82  3.000
 BS5  C6B   C5B  C4B  108.76  3.000
 BS5  H5B   C5B  N1B  111.21  3.000
 BS5  C6B   C5B  N1B  112.90  3.000
 BS5  C4B   C5B  N1B  102.37  3.000
 BS5  H6BA  C6B  H6B  108.29  3.000
 BS5  H6BA  C6B  C5B  110.32  3.000
 BS5  H6B   C6B  C5B  112.10  3.000
 BS5  H6BA  C6B  S1B  109.64  3.000
 BS5  H6B   C6B  S1B  110.54  3.000
 BS5  C5B   C6B  S1B  105.94  3.000
 BS5  H7BA  C7B  H7B  106.65  3.000
 BS5  H7BA  C7B  C8B  108.73  3.000
 BS5  H7B   C7B  C8B  109.90  3.000
 BS5  H7BA  C7B  C2B  108.01  3.000
 BS5  H7B   C7B  C2B  109.81  3.000
 BS5  C8B   C7B  C2B  113.49  3.000
 BS5  H8BA  C8B  H8B  106.21  3.000
 BS5  H8BA  C8B  C9B  109.86  3.000
 BS5  H8B   C8B  C9B  109.44  3.000
 BS5  H8BA  C8B  C7B  110.15  3.000
 BS5  H8B   C8B  C7B  109.15  3.000
 BS5  C9B   C8B  C7B  111.86  3.000
 BS5  H9BA  C9B  H9B  106.69  3.000
 BS5  H9BA  C9B  CAB  110.06  3.000
 BS5  H9B   C9B  CAB  109.81  3.000
 BS5  H9BA  C9B  C8B  108.91  3.000
 BS5  H9B   C9B  C8B  109.64  3.000
 BS5  CAB   C9B  C8B  111.59  3.000
 BS5  HABA  CAB  HAB  105.37  3.000
 BS5  HABA  CAB  CBB  108.73  3.000
 BS5  HAB   CAB  CBB  107.62  3.000
 BS5  HABA  CAB  C9B  110.89  3.000
 BS5  HAB   CAB  C9B  110.30  3.000
 BS5  CBB   CAB  C9B  113.55  3.000
 BS5  OCB   CBB  NBB  120.88  3.000
 BS5  NBB   CBB  CAB  114.29  3.000
 BS5  OCB   CBB  CAB  124.81  3.000
 BS5  HNBB  NBB  CBB  120.95  3.000
 BS5  HNBB  NBB  S    116.40  3.000
 BS5  CBB   NBB  S    122.58  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
 BS5  CONST_01  C4    C5   C6   N1      0.00   0.0  0
 BS5  CONST_02  N7    C5   C6   N1    180.00   0.0  0
 BS5  CONST_03  C4    N3   C2   N1      0.00   0.0  0
 BS5  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 BS5  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 BS5  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 BS5  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 BS5  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 BS5  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 BS5  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 BS5  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 BS5  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 BS5  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 BS5  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 BS5  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 BS5  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 BS5  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 BS5  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 BS5  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 BS5  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 BS5  CONST_21  C4B   N2B  C3B  N1B     0.00   0.0  0
 BS5  CONST_22  C5B   N1B  C3B  N2B     0.00   0.0  0
 BS5  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 BS5  CONST_24  N6    C6   C5   C4    180.00   0.0  0
 BS5  CONST_25  N7    C5   C6   N6      0.00   0.0  0
 BS5  CONST_26  C5B   N1B  C3B  O3B   180.00   0.0  0
 BS5  CONST_27  C4B   N2B  C3B  O3B   180.00   0.0  0
 BS5  CONST_28  H2    C2   N3   C4    180.00   0.0  0
 BS5  CONST_29  H8    C8   N9   C4    180.00   0.0  0
 BS5  CONST_31  HN1B  N1B  C3B  N2B   180.00   0.0  0
 BS5  CONST_32  HN6   N6   C6   N1      0.00   0.0  0
 BS5  CONST_33  HN6A  N6   C6   N1    180.00   0.0  0
 BS5  CONST_34  CAB   CBB  NBB  S     180.00   0.0  0
 BS5  CONST_35  OCB   CBB  NBB  S       0.00   0.0  0
 BS5  CONST_36  HNBB  NBB  CBB  CAB     0.00   0.0  0
 BS5  Var_01    C5B   C6B  S1B  C2B    42.08  30.0  1
 BS5  Var_02    C4'   C5'  N5'  S     177.54  30.0  1
 BS5  Var_03    C9B   C8B  C7B  C2B  -175.61  30.0  3
 BS5  Var_04    NBB   S    N5'  C5'    62.20  30.0  3
 BS5  Var_05    CBB   NBB  S    N5'    58.09  30.0  2
 BS5  Var_06    CAB   C9B  C8B  C7B   177.19  30.0  3
 BS5  Var_07    CBB   CAB  C9B  C8B  -172.37  30.0  3
 BS5  Var_08    OCB   CBB  CAB  C9B     2.34  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
 BS5  chir_01  C1'  N9   C2'  O4'  negativ
 BS5  chir_02  C2'  O2'  C3'  C1'  positiv
 BS5  chir_03  C2B  S1B  C4B  C7B  positiv
 BS5  chir_04  C3'  C2'  O3'  C4'  positiv
 BS5  chir_05  C4'  O4'  C3'  C5'  negativ
 BS5  chir_06  C4B  C2B  N2B  C5B  negativ
 BS5  chir_07  C5B  N1B  C4B  C6B  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
 BS5  plan-1  N1    0.020
 BS5  plan-1  C2    0.020
 BS5  plan-1  N3    0.020
 BS5  plan-1  C4    0.020
 BS5  plan-1  C5    0.020
 BS5  plan-1  C6    0.020
 BS5  plan-1  N6    0.020
 BS5  plan-1  N7    0.020
 BS5  plan-1  C8    0.020
 BS5  plan-1  N9    0.020
 BS5  plan-1  C1'   0.020
 BS5  plan-1  H2    0.020
 BS5  plan-1  H8    0.020
 BS5  plan-2  C6    0.020
 BS5  plan-2  N6    0.020
 BS5  plan-2  HN6   0.020
 BS5  plan-2  HN6A  0.020
 BS5  plan-3  S     0.020
 BS5  plan-3  CAB   0.020
 BS5  plan-3  CBB   0.020
 BS5  plan-3  NBB   0.020
 BS5  plan-3  OCB   0.020
 BS5  plan-3  HNBB  0.020
 BS5  plan-4  N1B   0.020
 BS5  plan-4  N2B   0.020
 BS5  plan-4  C3B   0.020
 BS5  plan-4  O3B   0.020
 BS5  plan-4  C4B   0.020
 BS5  plan-4  C5B   0.020
 BS5  plan-4  HN2B  0.020
 BS5  plan-4  HN1B  0.020

