# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:04:26 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 5'-S-[2-(decylamino)ethyl]-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCNCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 B32  B32  5'-S-[2-(decylamino)ethyl]-5'-thioadenosine  ligand  70  32  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B32
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
 B32  CAR   C  CH2   0  -0.406  12.7946   0.9087  -0.5913
 B32  CAS   C  CH2   0  -0.412  11.5645   0.8796   0.3073
 B32  CAT   C  CH2   0  -0.411  10.2607   0.7288  -0.4663
 B32  CAU   C  CH2   0  -0.412   9.0279   0.6891   0.4283
 B32  CAV   C  CH2   0  -0.411   7.7302   0.5050  -0.3483
 B32  CAW   C  CH2   0  -0.416   6.4968   0.4467   0.5441
 B32  CAX   C  CH2   0  -0.440   5.2106   0.2004  -0.2343
 B32  CAY   C  CH2   0  -0.250   3.9853   0.1229   0.6627
 B32  NAZ   N  NH1   0  -0.601   2.8002  -0.2369  -0.0945
 B32  CBA   C  CH2   0  -0.254   1.6083  -0.3580   0.7199
 B32  CBB   C  CH2   0  -0.556   0.5027  -1.0276  -0.0818
 B32  SD    S  S2    0  -0.023  -0.9943  -1.1722   0.9353
 B32  C5'   C  CH2   0  -0.579  -1.9845  -2.2239  -0.1589
 B32  C4'   C  CH1   0  -0.013  -3.2061  -2.7456   0.5788
 B32  O4'   O  O2    0  -0.491  -3.9412  -1.6796   1.1880
 B32  C3'   C  CH1   0  -0.007  -4.1935  -3.4235  -0.3604
 B32  O3'   O  OH1   0  -0.667  -4.9845  -4.3107   0.3836
 B32  C2'   C  CH1   0  -0.055  -5.0159  -2.2192  -0.8293
 B32  O2'   O  OH1   0  -0.651  -6.3028  -2.5285  -1.2724
 B32  C1'   C  CH1   0   0.222  -5.0897  -1.3805   0.4527
 B32  N9    N  NR5   0  -0.540  -5.1339   0.0448   0.2021
 B32  C8    C  CR15  0   0.105  -4.0772   0.8789  -0.0480
 B32  N7    N  N     0  -0.452  -4.4381   2.1033  -0.2989
 B32  C5    C  CR56  0  -0.009  -5.8056   2.0806  -0.2166
 B32  C4    C  CR56  0   0.488  -6.2600   0.8084   0.0969
 B32  N3    N  N     0  -0.452  -7.5288   0.4396   0.2609
 B32  C2    C  CR16  0   0.040  -8.3582   1.4524   0.0830
 B32  N1    N  N     0  -0.475  -8.0707   2.7145  -0.2267
 B32  C6    C  CR6   0   0.456  -6.7910   3.0710  -0.3841
 B32  N6    N  NH2   0  -0.817  -6.4980   4.3376  -0.6834
 B32  CAP   C  CH3   0  -0.662  15.3221   1.0613  -0.7364
 B32  CAQ   C  CH2   0  -0.419  14.1042   1.0376   0.1773
 B32  HAR   H  HCH2  0   0.205  12.8209  -0.0035  -1.1986
 B32  HARA  H  HCH2  0   0.206  12.7064   1.7399  -1.3001
 B32  HAS   H  HCH2  0   0.206  11.6590   0.0550   1.0228
 B32  HASA  H  HCH2  0   0.206  11.5300   1.7969   0.9062
 B32  HAT   H  HCH2  0   0.207  10.1635   1.5536  -1.1811
 B32  HATA  H  HCH2  0   0.206  10.3005  -0.1874  -1.0666
 B32  HAU   H  HCH2  0   0.206   9.1342  -0.1258   1.1531
 B32  HAUA  H  HCH2  0   0.207   8.9751   1.6122   1.0166
 B32  HAV   H  HCH2  0   0.208   7.6178   1.3208  -1.0710
 B32  HAVA  H  HCH2  0   0.207   7.7909  -0.4158  -0.9394
 B32  HAW   H  HCH2  0   0.209   6.6268  -0.3495   1.2853
 B32  HAWA  H  HCH2  0   0.210   6.4135   1.3796   1.1124
 B32  HAX   H  HCH2  0   0.214   5.0728   0.9957  -0.9754
 B32  HAXA  H  HCH2  0   0.213   5.2943  -0.7352  -0.7961
 B32  HAY   H  HCH2  0   0.213   4.1451  -0.6501   1.4212
 B32  HAYA  H  HCH2  0   0.186   3.8730   1.0723   1.2116
 B32  HNAZ  H  HNH1  0   0.340   2.6423   0.4597  -0.8135
 B32  HBA   H  HCH2  0   0.230   1.8479  -0.9835   1.5837
 B32  HBAA  H  HCH2  0   0.206   1.2559   0.6047   1.1204
 B32  HBB   H  HCH2  0   0.263   0.2706  -0.4527  -0.9811
 B32  HBBA  H  HCH2  0   0.263   0.8248  -2.0238  -0.3895
 B32  H5'   H  HCH2  0   0.266  -2.2620  -1.6662  -1.0572
 B32  H5'A  H  HCH2  0   0.292  -1.3816  -3.0778  -0.4747
 B32  H4'   H  HCH1  0   0.274  -2.8818  -3.4207   1.3746
 B32  H3'   H  HCH1  0   0.253  -3.6862  -3.9250  -1.1948
 B32  HO3'  H  HOH1  0   0.450  -5.8130  -4.4411  -0.0931
 B32  H2'   H  HCH1  0   0.253  -4.4514  -1.6699  -1.5928
 B32  HO2'  H  HOH1  0   0.470  -6.2609  -2.7611  -2.2053
 B32  H1'   H  HCH1  0   0.266  -5.9968  -1.6261   1.0145
 B32  H8    H  HCR5  0   0.292  -3.0539   0.5322  -0.0009
 B32  H2    H  HCR6  0   0.251  -9.4138   1.2317   0.2012
 B32  HN6   H  HNH2  0   0.411  -5.5506   4.6249  -0.8541
 B32  HN6A  H  HNH2  0   0.403  -7.2347   5.0008  -0.8516
 B32  HAP   H  HCH3  0   0.215  15.3813   0.1496  -1.3342
 B32  HAPA  H  HCH3  0   0.216  15.2781   1.9052  -1.4272
 B32  HAPB  H  HCH3  0   0.225  16.2506   1.1449  -0.1702
 B32  HAQ   H  HCH2  0   0.210  14.0812   1.9486   0.7836
 B32  HAQA  H  HCH2  0   0.210  14.1915   0.2061   0.8839

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
 B32  CAR  CAS   single    1.524  0.020  1.524
 B32  CAR  CAQ   single    1.524  0.020  1.524
 B32  CAR  HAR   single    0.970  0.020  1.090
 B32  CAR  HARA  single    0.970  0.020  1.090
 B32  CAS  CAT   single    1.524  0.020  1.524
 B32  CAS  HAS   single    0.970  0.020  1.090
 B32  CAS  HASA  single    0.970  0.020  1.090
 B32  CAT  CAU   single    1.524  0.020  1.524
 B32  CAT  HAT   single    0.970  0.020  1.090
 B32  CAT  HATA  single    0.970  0.020  1.090
 B32  CAU  CAV   single    1.523  0.020  1.523
 B32  CAU  HAU   single    0.970  0.020  1.090
 B32  CAU  HAUA  single    0.970  0.020  1.090
 B32  CAV  CAW   single    1.524  0.020  1.524
 B32  CAV  HAV   single    0.970  0.020  1.090
 B32  CAV  HAVA  single    0.970  0.020  1.090
 B32  CAW  CAX   single    1.523  0.020  1.523
 B32  CAW  HAW   single    0.970  0.020  1.090
 B32  CAW  HAWA  single    0.970  0.020  1.090
 B32  CAX  CAY   single    1.521  0.020  1.521
 B32  CAX  HAX   single    0.970  0.020  1.090
 B32  CAX  HAXA  single    0.970  0.020  1.090
 B32  CAY  NAZ   single    1.452  0.020  1.452
 B32  CAY  HAY   single    0.970  0.020  1.090
 B32  CAY  HAYA  single    0.970  0.020  1.090
 B32  NAZ  CBA   single    1.449  0.020  1.449
 B32  NAZ  HNAZ  single    0.890  0.020  1.040
 B32  CBA  CBB   single    1.521  0.020  1.521
 B32  CBA  HBA   single    0.970  0.020  1.090
 B32  CBA  HBAA  single    0.970  0.020  1.090
 B32  CBB  SD    single    1.816  0.020  1.816
 B32  CBB  HBB   single    0.970  0.020  1.090
 B32  CBB  HBBA  single    0.970  0.020  1.090
 B32  C5'  SD    single    1.812  0.020  1.812
 B32  C5'  C4'   single    1.519  0.020  1.519
 B32  C5'  H5'   single    0.970  0.020  1.090
 B32  C5'  H5'A  single    0.970  0.020  1.090
 B32  O4'  C4'   single    1.431  0.020  1.431
 B32  C4'  C3'   single    1.522  0.020  1.522
 B32  C4'  H4'   single    0.970  0.020  1.090
 B32  O4'  C1'   single    1.396  0.020  1.396
 B32  C3'  C2'   single    1.532  0.020  1.532
 B32  C3'  O3'   single    1.402  0.020  1.402
 B32  C3'  H3'   single    0.970  0.020  1.090
 B32  O3'  HO3'  single    0.850  0.020  0.980
 B32  C1'  C2'   single    1.534  0.020  1.534
 B32  C2'  O2'   single    1.396  0.020  1.396
 B32  C2'  H2'   single    0.970  0.020  1.090
 B32  O2'  HO2'  single    0.850  0.020  0.980
 B32  N9   C1'   single    1.448  0.020  1.448
 B32  C1'  H1'   single    0.970  0.020  1.090
 B32  C8   N9    aromatic  1.369  0.020  1.369
 B32  N9   C4    aromatic  1.365  0.020  1.365
 B32  N7   C8    aromatic  1.301  0.020  1.301
 B32  C8   H8    single    0.930  0.020  1.080
 B32  N7   C5    aromatic  1.370  0.020  1.370
 B32  C5   C6    aromatic  1.407  0.020  1.407
 B32  C5   C4    aromatic  1.387  0.020  1.387
 B32  C4   N3    aromatic  1.331  0.020  1.331
 B32  N3   C2    aromatic  1.321  0.020  1.321
 B32  N1   C2    aromatic  1.331  0.020  1.331
 B32  C2   H2    single    0.930  0.020  1.080
 B32  C6   N1    aromatic  1.338  0.020  1.338
 B32  N6   C6    single    1.334  0.020  1.334
 B32  N6   HN6   single    0.860  0.020  1.020
 B32  N6   HN6A  single    0.860  0.020  1.020
 B32  CAP  CAQ   single    1.523  0.020  1.523
 B32  CAP  HAP   single    0.970  0.020  1.090
 B32  CAP  HAPA  single    0.970  0.020  1.090
 B32  CAP  HAPB  single    0.970  0.020  1.090
 B32  CAQ  HAQ   single    0.970  0.020  1.090
 B32  CAQ  HAQA  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
 B32  HARA  CAR  HAR   105.95  3.000
 B32  HARA  CAR  CAQ   109.34  3.000
 B32  HAR   CAR  CAQ   109.22  3.000
 B32  HARA  CAR  CAS   109.32  3.000
 B32  HAR   CAR  CAS   109.28  3.000
 B32  CAQ   CAR  CAS   113.45  3.000
 B32  HASA  CAS  HAS   106.01  3.000
 B32  HASA  CAS  CAT   109.48  3.000
 B32  HAS   CAS  CAT   109.32  3.000
 B32  HASA  CAS  CAR   109.38  3.000
 B32  HAS   CAS  CAR   109.26  3.000
 B32  CAT   CAS  CAR   113.16  3.000
 B32  HATA  CAT  HAT   105.97  3.000
 B32  HATA  CAT  CAU   109.21  3.000
 B32  HAT   CAT  CAU   109.32  3.000
 B32  HATA  CAT  CAS   109.26  3.000
 B32  HAT   CAT  CAS   109.43  3.000
 B32  CAU   CAT  CAS   113.38  3.000
 B32  HAUA  CAU  HAU   106.02  3.000
 B32  HAUA  CAU  CAV   109.54  3.000
 B32  HAU   CAU  CAV   109.27  3.000
 B32  HAUA  CAU  CAT   109.40  3.000
 B32  HAU   CAU  CAT   109.22  3.000
 B32  CAV   CAU  CAT   113.14  3.000
 B32  HAVA  CAV  HAV   106.00  3.000
 B32  HAVA  CAV  CAW   109.18  3.000
 B32  HAV   CAV  CAW   109.38  3.000
 B32  HAVA  CAV  CAU   109.23  3.000
 B32  HAV   CAV  CAU   109.49  3.000
 B32  CAW   CAV  CAU   113.30  3.000
 B32  HAWA  CAW  HAW   106.08  3.000
 B32  HAWA  CAW  CAX   109.79  3.000
 B32  HAW   CAW  CAX   109.17  3.000
 B32  HAWA  CAW  CAV   109.44  3.000
 B32  HAW   CAW  CAV   109.15  3.000
 B32  CAX   CAW  CAV   112.98  3.000
 B32  HAXA  CAX  HAX   106.43  3.000
 B32  HAXA  CAX  CAY   108.72  3.000
 B32  HAX   CAX  CAY   109.55  3.000
 B32  HAXA  CAX  CAW   109.63  3.000
 B32  HAX   CAX  CAW   109.54  3.000
 B32  CAY   CAX  CAW   112.78  3.000
 B32  HAYA  CAY  HAY   106.15  3.000
 B32  HAYA  CAY  NAZ   112.95  3.000
 B32  HAY   CAY  NAZ   107.79  3.000
 B32  HAYA  CAY  CAX   109.39  3.000
 B32  HAY   CAY  CAX   109.09  3.000
 B32  NAZ   CAY  CAX   111.27  3.000
 B32  HNAZ  NAZ  CBA   109.15  3.000
 B32  HNAZ  NAZ  CAY   109.08  3.000
 B32  CBA   NAZ  CAY   113.53  3.000
 B32  HBAA  CBA  HBA   106.45  3.000
 B32  HBAA  CBA  CBB   110.13  3.000
 B32  HBA   CBA  CBB   108.90  3.000
 B32  HBAA  CBA  NAZ   113.26  3.000
 B32  HBA   CBA  NAZ   108.16  3.000
 B32  CBB   CBA  NAZ   109.79  3.000
 B32  HBBA  CBB  HBB   108.13  3.000
 B32  HBBA  CBB  SD    109.19  3.000
 B32  HBB   CBB  SD    109.14  3.000
 B32  HBBA  CBB  CBA   109.63  3.000
 B32  HBB   CBB  CBA   110.89  3.000
 B32  SD    CBB  CBA   109.83  3.000
 B32  C5'   SD   CBB    99.12  3.000
 B32  H5'A  C5'  H5'   107.55  3.000
 B32  H5'A  C5'  C4'   108.41  3.000
 B32  H5'   C5'  C4'   111.72  3.000
 B32  H5'A  C5'  SD    109.07  3.000
 B32  H5'   C5'  SD    109.80  3.000
 B32  C4'   C5'  SD    110.21  3.000
 B32  H4'   C4'  C3'   111.51  3.000
 B32  H4'   C4'  O4'   107.61  3.000
 B32  C3'   C4'  O4'   105.14  3.000
 B32  H4'   C4'  C5'   109.09  3.000
 B32  C3'   C4'  C5'   112.02  3.000
 B32  O4'   C4'  C5'   111.35  3.000
 B32  C1'   O4'  C4'   110.98  3.000
 B32  H3'   C3'  C2'   112.00  3.000
 B32  H3'   C3'  O3'   112.02  3.000
 B32  C2'   C3'  O3'   110.91  3.000
 B32  H3'   C3'  C4'   111.88  3.000
 B32  O3'   C3'  C4'   108.69  3.000
 B32  C2'   C3'  C4'   100.77  3.000
 B32  HO3'  O3'  C3'   107.93  3.000
 B32  H2'   C2'  C1'   109.44  3.000
 B32  H2'   C2'  O2'   111.37  3.000
 B32  C1'   C2'  O2'   110.01  3.000
 B32  H2'   C2'  C3'   109.30  3.000
 B32  O2'   C2'  C3'   114.71  3.000
 B32  C1'   C2'  C3'   101.53  3.000
 B32  HO2'  O2'  C2'   108.74  3.000
 B32  H1'   C1'  N9    106.52  3.000
 B32  H1'   C1'  C2'   110.25  3.000
 B32  N9    C1'  C2'   113.27  3.000
 B32  H1'   C1'  O4'   111.30  3.000
 B32  N9    C1'  O4'   109.10  3.000
 B32  C2'   C1'  O4'   106.46  3.000
 B32  C4    N9   C8    106.37  3.000
 B32  C4    N9   C1'   126.12  3.000
 B32  C8    N9   C1'   127.43  3.000
 B32  H8    C8   N7    124.93  3.000
 B32  H8    C8   N9    121.80  3.000
 B32  N7    C8   N9    113.24  3.000
 B32  C5    N7   C8    104.45  3.000
 B32  C6    C5   C4    116.30  3.000
 B32  C4    C5   N7    110.84  3.000
 B32  C6    C5   N7    132.85  3.000
 B32  N3    C4   C5    126.45  3.000
 B32  N3    C4   N9    128.45  3.000
 B32  C5    C4   N9    105.09  3.000
 B32  C2    N3   C4    111.67  3.000
 B32  H2    C2   N1    115.37  3.000
 B32  H2    C2   N3    116.12  3.000
 B32  N1    C2   N3    128.51  3.000
 B32  C6    N1   C2    119.13  3.000
 B32  N6    C6   N1    119.31  3.000
 B32  N6    C6   C5    122.76  3.000
 B32  N1    C6   C5    117.92  3.000
 B32  HN6A  N6   HN6   118.30  3.000
 B32  HN6A  N6   C6    120.19  3.000
 B32  HN6   N6   C6    121.11  3.000
 B32  HAPB  CAP  HAPA  107.67  3.000
 B32  HAPB  CAP  HAP   107.59  3.000
 B32  HAPA  CAP  HAP   107.53  3.000
 B32  HAPB  CAP  CAQ   111.76  3.000
 B32  HAPA  CAP  CAQ   111.07  3.000
 B32  HAP   CAP  CAQ   111.03  3.000
 B32  HAQA  CAQ  HAQ   106.04  3.000
 B32  HAQA  CAQ  CAP   109.59  3.000
 B32  HAQ   CAQ  CAP   109.65  3.000
 B32  HAQA  CAQ  CAR   109.26  3.000
 B32  HAQ   CAQ  CAR   109.38  3.000
 B32  CAP   CAQ  CAR   112.71  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
 B32  CONST_01  C5    N7   C8   N9      0.00   0.0  0
 B32  CONST_02  N7    C5   C4   N9      0.00   0.0  0
 B32  CONST_03  C6    C5   C4   N9    180.00   0.0  0
 B32  CONST_04  C2    N3   C4   N9    180.00   0.0  0
 B32  CONST_05  C5    C4   N9   C8      0.00   0.0  0
 B32  CONST_06  N3    C4   N9   C8    180.00   0.0  0
 B32  CONST_07  C6    C5   N7   C8    180.00   0.0  0
 B32  CONST_08  C4    C5   N7   C8      0.00   0.0  0
 B32  CONST_09  C4    N9   C8   N7      0.00   0.0  0
 B32  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 B32  CONST_11  N3    C4   C5   N7    180.00   0.0  0
 B32  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 B32  CONST_13  C2    N3   C4   C5      0.00   0.0  0
 B32  CONST_14  N1    C6   C5   C4      0.00   0.0  0
 B32  CONST_15  N1    C2   N3   C4      0.00   0.0  0
 B32  CONST_16  C6    C5   C4   N3      0.00   0.0  0
 B32  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 B32  CONST_18  N7    C8   N9   C1'   180.00   0.0  0
 B32  CONST_19  C5    C4   N9   C1'   180.00   0.0  0
 B32  CONST_20  N3    C4   N9   C1'     0.00   0.0  0
 B32  CONST_21  N6    C6   C5   N7      0.00   0.0  0
 B32  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 B32  CONST_23  N6    C6   N1   C2    180.00   0.0  0
 B32  CONST_24  H8    C8   N9   C1'     0.00   0.0  0
 B32  CONST_25  H2    C2   N3   C4    180.00   0.0  0
 B32  CONST_26  HN6   N6   C6   C5      0.00   0.0  0
 B32  CONST_27  HN6A  N6   C6   C5    180.00   0.0  0
 B32  Var_01    C4'   C5'  SD   CBB   168.34  30.0  1
 B32  Var_02    CAU   CAT  CAS  CAR   179.59  30.0  3
 B32  Var_03    CAP   CAQ  CAR  CAS   179.85  30.0  3
 B32  Var_04    CAV   CAU  CAT  CAS  -178.64  30.0  3
 B32  Var_05    CAQ   CAR  CAS  CAT  -179.10  30.0  1
 B32  Var_06    CAW   CAV  CAU  CAT   179.25  30.0  3
 B32  Var_07    CAX   CAW  CAV  CAU  -177.43  30.0  3
 B32  Var_08    CAY   CAX  CAW  CAV   179.17  30.0  3
 B32  Var_09    NAZ   CAY  CAX  CAW  -174.60  30.0  3
 B32  Var_10    CBA   NAZ  CAY  CAX   178.51  30.0  3
 B32  Var_11    CBB   CBA  NAZ  CAY  -167.52  30.0  3
 B32  Var_12    SD    CBB  CBA  NAZ  -179.71  30.0  3
 B32  Var_13    HAP   CAP  CAQ  CAR   -59.36  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
 B32  chir_01  C4'  C5'  O4'  C3'  negativ
 B32  chir_02  C3'  O3'  C4'  C2'  positiv
 B32  chir_03  C2'  O2'  C3'  C1'  positiv
 B32  chir_04  C1'  O4'  N9   C2'  negativ

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
 B32  plan-1  C1'   0.020
 B32  plan-1  N9    0.020
 B32  plan-1  C8    0.020
 B32  plan-1  N7    0.020
 B32  plan-1  C5    0.020
 B32  plan-1  C4    0.020
 B32  plan-1  N3    0.020
 B32  plan-1  C2    0.020
 B32  plan-1  N1    0.020
 B32  plan-1  C6    0.020
 B32  plan-1  N6    0.020
 B32  plan-1  H8    0.020
 B32  plan-1  H2    0.020
 B32  plan-2  C6    0.020
 B32  plan-2  N6    0.020
 B32  plan-2  HN6   0.020
 B32  plan-2  HN6A  0.020

