# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:05:06 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)OCCCCC[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
 BTX  BTX  5'-O-[(R)-hydroxy({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}oxy)phosphoryl]adenosine  ligand  66  37  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BTX
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
 BTX  P     P  P      0   1.348   1.0270  -3.0871   1.3091
 BTX  O1P   O  O      0  -0.777   1.6850  -2.0164   2.1327
 BTX  O2P   O  OP    -1  -0.795   0.5256  -4.3228   1.9922
 BTX  O5'   O  O2     0  -0.614   1.9802  -3.4829   0.0331
 BTX  C5'   C  CH2    0  -0.146   3.3590  -3.6903   0.2326
 BTX  C4'   C  CR15   0  -0.039   4.1261  -3.1128  -0.9424
 BTX  O4'   O  O      0  -0.491   3.8215  -1.7248  -1.1159
 BTX  C3'   C  CR15   0  -0.037   5.6312  -3.1846  -0.7239
 BTX  O3'   O  OH1    0  -0.668   6.2698  -3.2368  -1.9732
 BTX  C2'   C  CR15   0  -0.047   5.8853  -1.8408  -0.0343
 BTX  O2'   O  OH1    0  -0.652   7.1920  -1.3605  -0.1301
 BTX  C1'   C  CR15   0   0.227   4.9342  -0.9349  -0.8149
 BTX  N9    N  NR5    0  -0.543   4.5047   0.2332  -0.0868
 BTX  C8    C  CR15   0   0.067   3.5953   0.2888   0.9374
 BTX  N7    N  N      0  -0.460   3.4376   1.4918   1.4106
 BTX  C5    C  CR56   0  -0.013   4.2846   2.2711   0.6660
 BTX  C6    C  CR6    0   0.451   4.5768   3.6469   0.6759
 BTX  N6    N  NH2    0  -0.818   4.0136   4.4972   1.5369
 BTX  N1    N  N      0  -0.475   5.4638   4.1067  -0.2139
 BTX  C2    C  CR16   0   0.042   6.0281   3.2533  -1.0649
 BTX  N3    N  N      0  -0.456   5.8405   1.9495  -1.1674
 BTX  C4    C  CR56   0   0.487   4.9565   1.5071  -0.2756
 BTX  CBB   C  CH2    0  -0.132  -1.3995  -2.1618   0.9589
 BTX  OBB   O  O2     0  -0.617  -0.1447  -2.4520   0.3610
 BTX  CAB   C  CH2    0  -0.460  -2.2494  -1.3916  -0.0310
 BTX  C9B   C  CH2    0  -0.427  -3.6246  -1.0587   0.5339
 BTX  C8B   C  CH2    0  -0.414  -4.4973  -0.3021  -0.4594
 BTX  C7B   C  CH2    0  -0.420  -5.8680   0.0413   0.1107
 BTX  C2B   C  CH1    0  -0.361  -6.7947   0.7049  -0.8914
 BTX  S1B   S  S2     0  -0.025  -6.1787   2.3224  -1.4655
 BTX  C6B   C  CH2    0  -0.568  -7.7931   2.6338  -2.2238
 BTX  C5B   C  CR15   0  -0.045  -8.8413   2.1233  -1.2292
 BTX  N1B   N  NR15   0  -0.661  -9.2182   3.0988  -0.2405
 BTX  C3B   C  CR5    0   0.643  -8.8259   2.7882   1.0196
 BTX  O3B   O  O      0  -0.530  -9.0080   3.4587   2.0248
 BTX  N2B   N  NR15   0  -0.657  -8.1978   1.5821   0.9585
 BTX  C4B   C  CR15   0  -0.062  -8.2035   0.9985  -0.3590
 BTX  H5'1  H  HCH2   0   0.229   3.5794  -4.7620   0.2907
 BTX  H5'2  H  HCH2   0   0.212   3.7032  -3.2392   1.1691
 BTX  H4'   H  HCR5   0   0.261   3.8375  -3.6411  -1.8564
 BTX  H3'   H  HCR5   0   0.252   5.9124  -4.0350  -0.0878
 BTX  H3    H  HOH1   0   0.449   7.1864  -2.9633  -1.8509
 BTX  H1    H  HCR5   0   0.248   5.5543  -1.9048   1.0103
 BTX  H2'   H  HOH1   0   0.469   7.7202  -1.7599   0.5685
 BTX  H1'   H  HCR5   0   0.256   5.4301  -0.5658  -1.7203
 BTX  H8    H  HCR5   0   0.329   3.0534  -0.5860   1.2814
 BTX  HN61  H  HNH2   0   0.402   4.2090   5.4816   1.4789
 BTX  HN62  H  HNH2   0   0.410   3.3032   4.1895   2.1770
 BTX  H4    H  HCR6   0   0.249   6.7346   3.6912  -1.7623
 BTX  H111  H  HCH2   0   0.204  -1.9098  -3.0871   1.2487
 BTX  H112  H  HCH2   0   0.201  -1.2706  -1.5669   1.8717
 BTX  H101  H  HCH2   0   0.222  -1.7348  -0.4678  -0.3118
 BTX  H102  H  HCH2   0   0.221  -2.3636  -1.9808  -0.9463
 BTX  H9B1  H  HCH2   0   0.217  -4.1333  -1.9815   0.8329
 BTX  H9B2  H  HCH2   0   0.217  -3.5137  -0.4636   1.4465
 BTX  H8B1  H  HCH2   0   0.220  -3.9821   0.6139  -0.7664
 BTX  H8B2  H  HCH2   0   0.218  -4.6188  -0.9023  -1.3670
 BTX  H7B1  H  HCH2   0   0.239  -6.3521  -0.8784   0.4576
 BTX  H7B2  H  HCH2   0   0.232  -5.7537   0.6847   0.9867
 BTX  H2B   H  HCH1   0   0.274  -6.8956   0.0575  -1.7690
 BTX  H6B1  H  HCH2   0   0.289  -7.9135   3.6950  -2.4393
 BTX  H6B2  H  HCH2   0   0.274  -7.8686   2.0865  -3.1649
 BTX  H5B   H  HCR5   0   0.278  -9.7159   1.7650  -1.7768
 BTX  H1B   H  HNR5   0   0.399  -9.5796   4.0071  -0.4774
 BTX  H2    H  HNR5   0   0.399  -8.0942   1.0216   1.7875
 BTX  H4B   H  HCR5   0   0.281  -8.7988   0.0813  -0.3820

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
 BTX  P    O1P   deloc     1.503  0.020  1.503
 BTX  P    O2P   deloc     1.498  0.020  1.498
 BTX  P    O5'   single    1.641  0.020  1.641
 BTX  P    OBB   single    1.636  0.020  1.636
 BTX  O5'  C5'   single    1.409  0.020  1.409
 BTX  C5'  C4'   single    1.517  0.020  1.517
 BTX  C5'  H5'1  single    0.970  0.020  1.090
 BTX  C5'  H5'2  single    0.970  0.020  1.090
 BTX  C4'  O4'   single    1.432  0.020  1.432
 BTX  C4'  C3'   single    1.523  0.020  1.523
 BTX  C4'  H4'   single    0.970  0.020  1.090
 BTX  O4'  C1'   single    1.397  0.020  1.397
 BTX  C3'  O3'   single    1.404  0.020  1.404
 BTX  C3'  C2'   single    1.532  0.020  1.532
 BTX  C3'  H3'   single    0.970  0.020  1.090
 BTX  O3'  H3    single    0.850  0.020  0.980
 BTX  C2'  O2'   single    1.395  0.020  1.395
 BTX  C2'  C1'   single    1.528  0.020  1.528
 BTX  C2'  H1    single    0.970  0.020  1.090
 BTX  O2'  H2'   single    0.850  0.020  0.980
 BTX  C1'  N9    single    1.442  0.020  1.442
 BTX  C1'  H1'   single    0.970  0.020  1.090
 BTX  N9   C8    aromatic  1.371  0.020  1.371
 BTX  N9   C4    aromatic  1.365  0.020  1.365
 BTX  C8   N7    aromatic  1.302  0.020  1.302
 BTX  C8   H8    single    0.930  0.020  1.080
 BTX  N7   C5    aromatic  1.371  0.020  1.371
 BTX  C5   C6    aromatic  1.407  0.020  1.407
 BTX  C5   C4    aromatic  1.386  0.020  1.386
 BTX  C6   N6    single    1.335  0.020  1.335
 BTX  C6   N1    aromatic  1.338  0.020  1.338
 BTX  N6   HN61  single    0.860  0.020  1.020
 BTX  N6   HN62  single    0.860  0.020  1.020
 BTX  N1   C2    aromatic  1.331  0.020  1.331
 BTX  C2   N3    aromatic  1.321  0.020  1.321
 BTX  C2   H4    single    0.930  0.020  1.080
 BTX  N3   C4    aromatic  1.331  0.020  1.331
 BTX  CBB  OBB   single    1.420  0.020  1.420
 BTX  CBB  CAB   single    1.515  0.020  1.515
 BTX  CBB  H111  single    0.970  0.020  1.090
 BTX  CBB  H112  single    0.970  0.020  1.090
 BTX  CAB  C9B   single    1.524  0.020  1.524
 BTX  CAB  H101  single    0.970  0.020  1.090
 BTX  CAB  H102  single    0.970  0.020  1.090
 BTX  C9B  C8B   single    1.523  0.020  1.523
 BTX  C9B  H9B1  single    0.970  0.020  1.090
 BTX  C9B  H9B2  single    0.970  0.020  1.090
 BTX  C8B  C7B   single    1.524  0.020  1.524
 BTX  C8B  H8B1  single    0.970  0.020  1.090
 BTX  C8B  H8B2  single    0.970  0.020  1.090
 BTX  C7B  C2B   single    1.518  0.020  1.518
 BTX  C7B  H7B1  single    0.970  0.020  1.090
 BTX  C7B  H7B2  single    0.970  0.020  1.090
 BTX  C2B  S1B   single    1.824  0.020  1.824
 BTX  C2B  C4B   single    1.534  0.020  1.534
 BTX  C2B  H2B   single    0.970  0.020  1.090
 BTX  S1B  C6B   single    1.811  0.020  1.811
 BTX  C6B  C5B   single    1.532  0.020  1.532
 BTX  C6B  H6B1  single    0.970  0.020  1.090
 BTX  C6B  H6B2  single    0.970  0.020  1.090
 BTX  C5B  N1B   single    1.439  0.020  1.439
 BTX  C5B  C4B   single    1.559  0.020  1.559
 BTX  C5B  H5B   single    0.970  0.020  1.090
 BTX  N1B  C3B   single    1.356  0.020  1.356
 BTX  N1B  H1B   single    0.860  0.020  1.020
 BTX  C3B  O3B   double    1.222  0.020  1.222
 BTX  C3B  N2B   single    1.361  0.020  1.361
 BTX  N2B  C4B   single    1.441  0.020  1.441
 BTX  N2B  H2    single    0.890  0.020  1.040
 BTX  C4B  H4B   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
 BTX  OBB   P    O5'    93.38  3.000
 BTX  OBB   P    O2P   110.17  3.000
 BTX  O5'   P    O2P   110.48  3.000
 BTX  OBB   P    O1P   110.78  3.000
 BTX  O5'   P    O1P   110.10  3.000
 BTX  O2P   P    O1P   118.97  3.000
 BTX  C5'   O5'  P     119.60  3.000
 BTX  H5'2  C5'  H5'1  107.12  3.000
 BTX  H5'2  C5'  C4'   110.28  3.000
 BTX  H5'1  C5'  C4'   108.16  3.000
 BTX  H5'2  C5'  O5'   111.61  3.000
 BTX  H5'1  C5'  O5'   110.39  3.000
 BTX  C4'   C5'  O5'   109.22  3.000
 BTX  H4'   C4'  C3'   110.96  3.000
 BTX  H4'   C4'  O4'   108.10  3.000
 BTX  C3'   C4'  O4'   105.87  3.000
 BTX  H4'   C4'  C5'   109.25  3.000
 BTX  C3'   C4'  C5'   111.75  3.000
 BTX  O4'   C4'  C5'   110.81  3.000
 BTX  C1'   O4'  C4'   110.65  3.000
 BTX  H3'   C3'  C2'   112.09  3.000
 BTX  H3'   C3'  O3'   111.71  3.000
 BTX  C2'   C3'  O3'   110.96  3.000
 BTX  H3'   C3'  C4'   111.88  3.000
 BTX  C2'   C3'  C4'   100.80  3.000
 BTX  O3'   C3'  C4'   108.88  3.000
 BTX  H3    O3'  C3'   107.99  3.000
 BTX  H1    C2'  C1'   109.45  3.000
 BTX  H1    C2'  O2'   111.58  3.000
 BTX  C1'   C2'  O2'   110.10  3.000
 BTX  H1    C2'  C3'   109.10  3.000
 BTX  C1'   C2'  C3'   100.77  3.000
 BTX  O2'   C2'  C3'   115.24  3.000
 BTX  H2'   O2'  C2'   108.73  3.000
 BTX  H1'   C1'  N9    106.21  3.000
 BTX  H1'   C1'  C2'   109.87  3.000
 BTX  N9    C1'  C2'   114.06  3.000
 BTX  H1'   C1'  O4'   111.88  3.000
 BTX  N9    C1'  O4'   109.24  3.000
 BTX  C2'   C1'  O4'   105.70  3.000
 BTX  C4    N9   C8    106.56  3.000
 BTX  C4    N9   C1'   125.99  3.000
 BTX  C8    N9   C1'   127.43  3.000
 BTX  H8    C8   N7    124.69  3.000
 BTX  H8    C8   N9    122.38  3.000
 BTX  N7    C8   N9    112.91  3.000
 BTX  C5    N7   C8    104.66  3.000
 BTX  C4    C5   C6    116.31  3.000
 BTX  C4    C5   N7    110.79  3.000
 BTX  C6    C5   N7    132.89  3.000
 BTX  N1    C6   N6    119.33  3.000
 BTX  N1    C6   C5    117.98  3.000
 BTX  N6    C6   C5    122.69  3.000
 BTX  HN62  N6   HN61  118.30  3.000
 BTX  HN62  N6   C6    120.95  3.000
 BTX  HN61  N6   C6    120.30  3.000
 BTX  C2    N1   C6    119.08  3.000
 BTX  H4    C2   N3    116.15  3.000
 BTX  H4    C2   N1    115.36  3.000
 BTX  N3    C2   N1    128.49  3.000
 BTX  C4    N3   C2    111.72  3.000
 BTX  N3    C4   C5    126.42  3.000
 BTX  N3    C4   N9    128.51  3.000
 BTX  C5    C4   N9    105.08  3.000
 BTX  H112  CBB  H111  107.01  3.000
 BTX  H112  CBB  CAB   109.50  3.000
 BTX  H111  CBB  CAB   109.93  3.000
 BTX  H112  CBB  OBB   110.93  3.000
 BTX  H111  CBB  OBB   110.51  3.000
 BTX  CAB   CBB  OBB   108.93  3.000
 BTX  CBB   OBB  P     117.93  3.000
 BTX  H102  CAB  H101  106.80  3.000
 BTX  H102  CAB  C9B   109.48  3.000
 BTX  H101  CAB  C9B   109.59  3.000
 BTX  H102  CAB  CBB   109.34  3.000
 BTX  H101  CAB  CBB   109.45  3.000
 BTX  C9B   CAB  CBB   112.04  3.000
 BTX  H9B2  C9B  H9B1  106.11  3.000
 BTX  H9B2  C9B  C8B   109.36  3.000
 BTX  H9B1  C9B  C8B   109.30  3.000
 BTX  H9B2  C9B  CAB   109.65  3.000
 BTX  H9B1  C9B  CAB   109.65  3.000
 BTX  C8B   C9B  CAB   112.57  3.000
 BTX  H8B2  C8B  H8B1  106.16  3.000
 BTX  H8B2  C8B  C7B   109.51  3.000
 BTX  H8B1  C8B  C7B   109.86  3.000
 BTX  H8B2  C8B  C9B   109.37  3.000
 BTX  H8B1  C8B  C9B   109.20  3.000
 BTX  C7B   C8B  C9B   112.54  3.000
 BTX  H7B2  C7B  H7B1  106.65  3.000
 BTX  H7B2  C7B  C2B   109.61  3.000
 BTX  H7B1  C7B  C2B   107.83  3.000
 BTX  H7B2  C7B  C8B   109.79  3.000
 BTX  H7B1  C7B  C8B   109.07  3.000
 BTX  C2B   C7B  C8B   113.63  3.000
 BTX  H2B   C2B  C4B   107.86  3.000
 BTX  H2B   C2B  S1B   107.65  3.000
 BTX  C4B   C2B  S1B   104.46  3.000
 BTX  H2B   C2B  C7B   109.08  3.000
 BTX  C4B   C2B  C7B   114.53  3.000
 BTX  S1B   C2B  C7B   112.92  3.000
 BTX  C6B   S1B  C2B    89.04  3.000
 BTX  H6B2  C6B  H6B1  108.08  3.000
 BTX  H6B2  C6B  C5B   110.20  3.000
 BTX  H6B1  C6B  C5B   112.17  3.000
 BTX  H6B2  C6B  S1B   109.67  3.000
 BTX  H6B1  C6B  S1B   110.41  3.000
 BTX  C5B   C6B  S1B   106.31  3.000
 BTX  H5B   C5B  C4B   111.77  3.000
 BTX  H5B   C5B  N1B   110.92  3.000
 BTX  C4B   C5B  N1B   102.28  3.000
 BTX  H5B   C5B  C6B   109.37  3.000
 BTX  C4B   C5B  C6B   108.84  3.000
 BTX  N1B   C5B  C6B   113.53  3.000
 BTX  H1B   N1B  C3B   121.98  3.000
 BTX  H1B   N1B  C5B   122.99  3.000
 BTX  C3B   N1B  C5B   114.05  3.000
 BTX  N2B   C3B  O3B   126.29  3.000
 BTX  N2B   C3B  N1B   107.14  3.000
 BTX  O3B   C3B  N1B   126.57  3.000
 BTX  H2    N2B  C4B   121.88  3.000
 BTX  H2    N2B  C3B   120.28  3.000
 BTX  C4B   N2B  C3B   113.45  3.000
 BTX  H4B   C4B  N2B   111.16  3.000
 BTX  H4B   C4B  C5B   111.76  3.000
 BTX  N2B   C4B  C5B   102.70  3.000
 BTX  H4B   C4B  C2B   109.39  3.000
 BTX  N2B   C4B  C2B   113.03  3.000
 BTX  C5B   C4B  C2B   108.67  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
 BTX  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 BTX  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 BTX  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 BTX  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 BTX  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 BTX  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 BTX  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 BTX  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 BTX  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 BTX  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 BTX  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 BTX  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 BTX  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 BTX  CONST_14  N3    C4   C5   C6      0.00   0.0  0
 BTX  CONST_15  N3    C2   N1   C6      0.00   0.0  0
 BTX  CONST_16  C4    C5   C6   N1      0.00   0.0  0
 BTX  CONST_17  C4    N3   C2   N1      0.00   0.0  0
 BTX  CONST_18  N7    C8   N9   C1'   180.00   0.0  0
 BTX  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 BTX  CONST_20  N3    C4   N9   C1'     0.00   0.0  0
 BTX  CONST_21  N2B   C3B  N1B  C5B     0.00   0.0  0
 BTX  CONST_22  C4B   N2B  C3B  N1B     0.00   0.0  0
 BTX  CONST_23  N6    C6   C5   N7      0.00   0.0  0
 BTX  CONST_24  C4    C5   C6   N6    180.00   0.0  0
 BTX  CONST_25  C2    N1   C6   N6    180.00   0.0  0
 BTX  CONST_26  O3B   C3B  N1B  C5B   180.00   0.0  0
 BTX  CONST_27  C4B   N2B  C3B  O3B   180.00   0.0  0
 BTX  CONST_28  H8    C8   N9   C1'     0.00   0.0  0
 BTX  CONST_29  H4    C2   N1   C6    180.00   0.0  0
 BTX  CONST_31  H1B   N1B  C3B  N2B   180.00   0.0  0
 BTX  CONST_32  HN61  N6   C6   C5    180.00   0.0  0
 BTX  CONST_33  HN62  N6   C6   C5      0.00   0.0  0
 BTX  Var_01    C5B   C6B  S1B  C2B    40.83  30.0  1
 BTX  Var_02    C4'   C5'  O5'  P    -141.36  30.0  3
 BTX  Var_03    C2B   C7B  C8B  C9B  -175.74  30.0  3
 BTX  Var_04    CAB   CBB  OBB  P     171.26  30.0  1
 BTX  Var_05    OBB   P    O5'  C5'   159.19  30.0  1
 BTX  Var_06    C8B   C9B  CAB  CBB  -179.14  30.0  3
 BTX  Var_07    C9B   CAB  CBB  OBB   179.22  30.0  3
 BTX  Var_08    C7B   C8B  C9B  CAB  -179.49  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
 BTX  chir_02  C4'  C5'  O4'  C3'  negativ
 BTX  chir_03  C3'  O3'  C4'  C2'  positiv
 BTX  chir_04  C2'  O2'  C3'  C1'  positiv
 BTX  chir_05  C1'  O4'  N9   C2'  negativ
 BTX  chir_06  C2B  C7B  S1B  C4B  positiv
 BTX  chir_07  C5B  N1B  C4B  C6B  positiv
 BTX  chir_08  C4B  N2B  C2B  C5B  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
 BTX  plan-1  C1'   0.020
 BTX  plan-1  N9    0.020
 BTX  plan-1  C8    0.020
 BTX  plan-1  N7    0.020
 BTX  plan-1  C5    0.020
 BTX  plan-1  C6    0.020
 BTX  plan-1  N6    0.020
 BTX  plan-1  N1    0.020
 BTX  plan-1  C2    0.020
 BTX  plan-1  N3    0.020
 BTX  plan-1  C4    0.020
 BTX  plan-1  H8    0.020
 BTX  plan-1  H4    0.020
 BTX  plan-2  C6    0.020
 BTX  plan-2  N6    0.020
 BTX  plan-2  HN61  0.020
 BTX  plan-2  HN62  0.020
 BTX  plan-3  C5B   0.020
 BTX  plan-3  N1B   0.020
 BTX  plan-3  C3B   0.020
 BTX  plan-3  O3B   0.020
 BTX  plan-3  N2B   0.020
 BTX  plan-3  C4B   0.020
 BTX  plan-3  H1B   0.020
 BTX  plan-3  H2    0.020

