# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 12:47:22 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(NCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)nc5c(N)ncnc25
#
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
 BA2  BA2  5'-deoxy-5'-(ethylamino)-8-{[4-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)butyl]amino}adenosine  ligand  84  42  .  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_BA2
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
 BA2  O31   O  O     0  -0.524   4.2256  -9.4118  -4.5997
 BA2  C30   C  CR5   0   0.647   3.5867  -8.8771  -3.7079
 BA2  N32   N  NR15  0  -0.660   2.2305  -8.9110  -3.5568
 BA2  C33   C  C     0  -0.058   1.7795  -8.2851  -2.3400
 BA2  C28   C  C     0  -0.046   3.0841  -7.6417  -1.7814
 BA2  N29   N  NR15  0  -0.661   4.0833  -8.1401  -2.6858
 BA2  C27   C  CH2   0  -0.567   2.9463  -6.1156  -1.8100
 BA2  C26   C  CR15  0  -0.377   0.7418  -7.1798  -2.5824
 BA2  S25   S  S2    0  -0.029   1.7277  -5.7284  -3.0958
 BA2  C24   C  CH2   0  -0.417  -0.3464  -7.5476  -3.5736
 BA2  C23   C  CH2   0  -0.436  -1.2755  -6.4010  -3.9600
 BA2  C22   C  CH2   0  -0.421  -2.5087  -6.9147  -4.6990
 BA2  C21   C  CH2   0  -0.578  -3.2505  -5.8486  -5.4986
 BA2  C19   C  C     0   0.548  -3.6895  -4.6721  -4.6543
 BA2  O20   O  O     0  -0.506  -4.2551  -4.8229  -3.5785
 BA2  N18   N  NH1   0  -0.629  -3.4350  -3.4637  -5.1837
 BA2  C17   C  CH2   0  -0.280  -3.6823  -2.2171  -4.4955
 BA2  C16   C  CH2   0  -0.452  -2.5336  -1.8311  -3.5706
 BA2  C15   C  CH2   0  -0.456  -2.7790  -0.5041  -2.8601
 BA2  C14   C  CH2   0  -0.276  -1.5672   0.0054  -2.0953
 BA2  N13   N  NH1   0  -0.714  -1.1756  -0.9431  -1.0681
 BA2  C8    C  CR5   0   0.701  -0.1695  -0.6135  -0.2214
 BA2  N9    N  NR5   0  -0.614   0.2877  -1.5187   0.7181
 BA2  C4    C  CR56  0   0.499   1.2938  -0.8764   1.4048
 BA2  C5    C  CR56  0   0.016   1.3480   0.3929   0.8480
 BA2  N7    N  N     0  -0.518   0.4377   0.5404  -0.1678
 BA2  C6    C  CR6   0   0.424   2.3005   1.2723   1.3773
 BA2  N6    N  NH2   0  -0.824   2.4272   2.5381   0.9497
 BA2  N3    N  N     0  -0.458   2.0761  -1.3222   2.3833
 BA2  C2    C  CR16  0   0.035   2.9405  -0.4094   2.7976
 BA2  N1    N  N     0  -0.467   3.0949   0.8340   2.3616
 BA2  C1'   C  CH1   0   0.224  -0.2893  -2.8364   0.9115
 BA2  C2'   C  CH1   0  -0.080   0.3412  -3.9176   0.0284
 BA2  O2'   O  OH1   0  -0.668  -0.2946  -3.9404  -1.2207
 BA2  C3'   C  CH1   0  -0.024   0.1085  -5.1692   0.8778
 BA2  O3'   O  OH1   0  -0.667  -1.2110  -5.6259   0.7408
 BA2  C4'   C  CH1   0  -0.017   0.3188  -4.6167   2.2800
 BA2  O4'   O  O2    0  -0.490  -0.1411  -3.2573   2.2262
 BA2  C5'   C  CH2   0  -0.271   1.7716  -4.6957   2.7192
 BA2  N10   N  NH1   0  -0.614   1.9696  -4.0131   3.9754
 BA2  C11   C  CH2   0  -0.271   3.3277  -4.1498   4.4709
 BA2  C12   C  CH3   0  -0.678   3.5176  -3.3595   5.7533
 BA2  H32   H  HNR5  0   0.402   1.7039  -9.6527  -3.9873
 BA2  H29   H  HNR5  0   0.403   5.0551  -7.8875  -2.6273
 BA2  H33   H  H     0   0.290   1.3596  -9.0189  -1.6465
 BA2  H28   H  H     0   0.288   3.2864  -7.9614  -0.7570
 BA2  H26   H  HCR5  0   0.275   0.2804  -6.9383  -1.6192
 BA2  H271  H  HCH2  0   0.262   2.5962  -5.7533  -0.8430
 BA2  H272  H  HCH2  0   0.306   3.8899  -5.6189  -2.0307
 BA2  H241  H  HCH2  0   0.241   0.1019  -7.9535  -4.4835
 BA2  H242  H  HCH2  0   0.246  -0.9315  -8.3557  -3.1227
 BA2  H231  H  HCH2  0   0.225  -0.7306  -5.6932  -4.5944
 BA2  H232  H  HCH2  0   0.224  -1.5861  -5.8434  -3.0713
 BA2  H221  H  HCH2  0   0.231  -3.1865  -7.3875  -3.9848
 BA2  H222  H  HCH2  0   0.234  -2.2130  -7.7009  -5.3990
 BA2  H211  H  HCH2  0   0.244  -2.6298  -5.5173  -6.3348
 BA2  H212  H  HCH2  0   0.273  -4.1483  -6.2907  -5.9407
 BA2  H18   H  HNH1  0   0.398  -2.9022  -3.4195  -6.0367
 BA2  H171  H  HCH2  0   0.240  -4.6138  -2.2955  -3.9335
 BA2  H172  H  HCH2  0   0.248  -3.8300  -1.4442  -5.2513
 BA2  H161  H  HCH2  0   0.228  -1.6107  -1.7738  -4.1563
 BA2  H162  H  HCH2  0   0.226  -2.4000  -2.6405  -2.8470
 BA2  H151  H  HCH2  0   0.233  -3.6317  -0.5953  -2.1817
 BA2  H152  H  HCH2  0   0.237  -3.0435   0.2594  -3.5965
 BA2  H141  H  HCH2  0   0.249  -1.8025   0.9570  -1.6183
 BA2  H142  H  HCH2  0   0.223  -0.7435   0.1925  -2.7952
 BA2  H13   H  HNH1  0   0.405  -1.1603  -1.9066  -1.3753
 BA2  H1'   H  HCH1  0   0.256  -1.3542  -2.7344   0.6620
 BA2  H6N1  H  HNH2  0   0.404   1.9469   2.8412   0.1208
 BA2  H6N2  H  HNH2  0   0.397   3.2081   3.0890   1.2616
 BA2  H2'   H  HCH1  0   0.262   1.4161  -3.7253  -0.0730
 BA2  HA    H  HOH1  0   0.461   0.3243  -4.2709  -1.8948
 BA2  H3'   H  HCH1  0   0.235   0.8330  -5.9663   0.6597
 BA2  HB    H  HOH1  0   0.445  -1.4627  -5.5491  -0.1875
 BA2  H4'   H  HCH1  0   0.258  -0.3018  -5.1429   3.0103
 BA2  H5'1  H  HCH2  0   0.191   2.4327  -4.3157   1.9219
 BA2  H5'2  H  HCH2  0   0.236   2.0159  -5.7557   2.8429
 BA2  H10   H  HNH1  0   0.363   1.8077  -3.0266   3.7932
 BA2  H111  H  HCH2  0   0.216   3.5256  -5.2090   4.6609
 BA2  H112  H  HCH2  0   0.185   4.0753  -3.8278   3.7284
 BA2  H121  H  HCH3  0   0.219   3.3408  -2.2938   5.5908
 BA2  H122  H  HCH3  0   0.223   2.8284  -3.6972   6.5281
 BA2  H123  H  HCH3  0   0.228   4.5338  -3.4704   6.1318
 BA2  H2C   H  HCR6  0   0.243   3.6089  -0.7156   3.5958

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
 BA2  O31  C30   double    1.220  0.020  1.220
 BA2  C30  N32   single    1.365  0.020  1.365
 BA2  C30  N29   single    1.354  0.020  1.354
 BA2  N32  C33   single    1.441  0.020  1.441
 BA2  N32  H32   single    0.890  0.020  1.040
 BA2  C33  C28   single    1.558  0.020  1.558
 BA2  C33  C26   single    1.535  0.020  1.535
 BA2  C33  H33   single    0.970  0.020  1.090
 BA2  C28  N29   single    1.437  0.020  1.437
 BA2  C28  C27   single    1.533  0.020  1.533
 BA2  C28  H28   single    0.970  0.020  1.090
 BA2  N29  H29   single    0.860  0.020  1.020
 BA2  C27  S25   single    1.813  0.020  1.813
 BA2  C27  H271  single    0.970  0.020  1.090
 BA2  C27  H272  single    0.970  0.020  1.090
 BA2  C26  S25   single    1.828  0.020  1.828
 BA2  C26  C24   single    1.517  0.020  1.517
 BA2  C26  H26   single    0.970  0.020  1.090
 BA2  C24  C23   single    1.526  0.020  1.526
 BA2  C24  H241  single    0.970  0.020  1.090
 BA2  C24  H242  single    0.970  0.020  1.090
 BA2  C23  C22   single    1.527  0.020  1.527
 BA2  C23  H231  single    0.970  0.020  1.090
 BA2  C23  H232  single    0.970  0.020  1.090
 BA2  C22  C21   single    1.525  0.020  1.525
 BA2  C22  H221  single    0.970  0.020  1.090
 BA2  C22  H222  single    0.970  0.020  1.090
 BA2  C21  C19   single    1.513  0.020  1.513
 BA2  C21  H211  single    0.970  0.020  1.090
 BA2  C21  H212  single    0.970  0.020  1.090
 BA2  C19  O20   double    1.225  0.020  1.225
 BA2  C19  N18   single    1.344  0.020  1.344
 BA2  N18  C17   single    1.445  0.020  1.445
 BA2  N18  H18   single    0.860  0.020  1.020
 BA2  C17  C16   single    1.524  0.020  1.524
 BA2  C17  H171  single    0.970  0.020  1.090
 BA2  C17  H172  single    0.970  0.020  1.090
 BA2  C16  C15   single    1.525  0.020  1.525
 BA2  C16  H161  single    0.970  0.020  1.090
 BA2  C16  H162  single    0.970  0.020  1.090
 BA2  C15  C14   single    1.521  0.020  1.521
 BA2  C15  H151  single    0.970  0.020  1.090
 BA2  C15  H152  single    0.970  0.020  1.090
 BA2  C14  N13   single    1.452  0.020  1.452
 BA2  C14  H141  single    0.970  0.020  1.090
 BA2  C14  H142  single    0.970  0.020  1.090
 BA2  N13  C8    single    1.356  0.020  1.356
 BA2  N13  H13   single    0.890  0.020  1.040
 BA2  C8   N9    aromatic  1.382  0.020  1.382
 BA2  C8   N7    aromatic  1.305  0.020  1.305
 BA2  N9   C4    aromatic  1.377  0.020  1.377
 BA2  N9   C1'   single    1.451  0.020  1.451
 BA2  C4   C5    aromatic  1.387  0.020  1.387
 BA2  C4   N3    aromatic  1.330  0.020  1.330
 BA2  C5   N7    aromatic  1.372  0.020  1.372
 BA2  C5   C6    aromatic  1.400  0.020  1.400
 BA2  C6   N6    single    1.342  0.020  1.342
 BA2  C6   N1    aromatic  1.339  0.020  1.339
 BA2  N6   H6N1  single    0.860  0.020  1.020
 BA2  N6   H6N2  single    0.860  0.020  1.020
 BA2  N3   C2    aromatic  1.324  0.020  1.324
 BA2  C2   H2C   single    0.930  0.020  1.080
 BA2  C2   N1    aromatic  1.327  0.020  1.327
 BA2  C1'  C2'   single    1.532  0.020  1.532
 BA2  C1'  O4'   single    1.388  0.020  1.388
 BA2  C1'  H1'   single    0.970  0.020  1.090
 BA2  C2'  O2'   single    1.402  0.020  1.402
 BA2  C2'  C3'   single    1.530  0.020  1.530
 BA2  C2'  H2'   single    0.970  0.020  1.090
 BA2  O2'  HA    single    0.850  0.020  0.980
 BA2  C3'  O3'   single    1.403  0.020  1.403
 BA2  C3'  C4'   single    1.522  0.020  1.522
 BA2  C3'  H3'   single    0.970  0.020  1.090
 BA2  O3'  HB    single    0.850  0.020  0.980
 BA2  C4'  O4'   single    1.436  0.020  1.436
 BA2  C4'  C5'   single    1.520  0.020  1.520
 BA2  C4'  H4'   single    0.970  0.020  1.090
 BA2  C5'  N10   single    1.443  0.020  1.443
 BA2  C5'  H5'1  single    0.970  0.020  1.090
 BA2  C5'  H5'2  single    0.970  0.020  1.090
 BA2  N10  C11   single    1.452  0.020  1.452
 BA2  N10  H10   single    0.890  0.020  1.040
 BA2  C11  C12   single    1.518  0.020  1.518
 BA2  C11  H111  single    0.970  0.020  1.090
 BA2  C11  H112  single    0.970  0.020  1.090
 BA2  C12  H121  single    0.970  0.020  1.090
 BA2  C12  H122  single    0.970  0.020  1.090
 BA2  C12  H123  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
 BA2  N29   C30  N32   107.12  3.000
 BA2  N29   C30  O31   126.72  3.000
 BA2  N32   C30  O31   126.17  3.000
 BA2  H32   N32  C33   121.17  3.000
 BA2  H32   N32  C30   119.40  3.000
 BA2  C33   N32  C30   113.19  3.000
 BA2  H33   C33  C26   108.89  3.000
 BA2  H33   C33  C28   111.79  3.000
 BA2  C26   C33  C28   108.98  3.000
 BA2  H33   C33  N32   111.37  3.000
 BA2  C26   C33  N32   113.01  3.000
 BA2  C28   C33  N32   102.71  3.000
 BA2  H28   C28  C27   109.01  3.000
 BA2  H28   C28  N29   111.10  3.000
 BA2  C27   C28  N29   113.34  3.000
 BA2  H28   C28  C33   111.75  3.000
 BA2  C27   C28  C33   109.22  3.000
 BA2  N29   C28  C33   102.32  3.000
 BA2  H29   N29  C28   123.24  3.000
 BA2  H29   N29  C30   122.34  3.000
 BA2  C28   N29  C30   114.13  3.000
 BA2  H272  C27  H271  107.84  3.000
 BA2  H272  C27  S25   109.95  3.000
 BA2  H271  C27  S25   110.01  3.000
 BA2  H272  C27  C28   112.34  3.000
 BA2  H271  C27  C28   110.07  3.000
 BA2  S25   C27  C28   106.63  3.000
 BA2  H26   C26  C24   109.02  3.000
 BA2  H26   C26  S25   107.41  3.000
 BA2  C24   C26  S25   113.32  3.000
 BA2  H26   C26  C33   107.74  3.000
 BA2  C24   C26  C33   114.42  3.000
 BA2  S25   C26  C33   104.56  3.000
 BA2  C26   S25  C27    89.64  3.000
 BA2  H242  C24  H241  106.74  3.000
 BA2  H242  C24  C23   109.48  3.000
 BA2  H241  C24  C23   108.56  3.000
 BA2  H242  C24  C26   107.05  3.000
 BA2  H241  C24  C26   109.87  3.000
 BA2  C23   C24  C26   114.84  3.000
 BA2  H232  C23  H231  106.40  3.000
 BA2  H232  C23  C22   109.59  3.000
 BA2  H231  C23  C22   109.81  3.000
 BA2  H232  C23  C24   110.50  3.000
 BA2  H231  C23  C24   109.23  3.000
 BA2  C22   C23  C24   111.20  3.000
 BA2  H222  C22  H221  105.98  3.000
 BA2  H222  C22  C21   107.36  3.000
 BA2  H221  C22  C21   110.09  3.000
 BA2  H222  C22  C23   109.47  3.000
 BA2  H221  C22  C23   109.30  3.000
 BA2  C21   C22  C23   114.29  3.000
 BA2  H212  C21  H211  106.23  3.000
 BA2  H212  C21  C19   107.55  3.000
 BA2  H211  C21  C19   110.86  3.000
 BA2  H212  C21  C22   109.18  3.000
 BA2  H211  C21  C22   109.69  3.000
 BA2  C19   C21  C22   113.08  3.000
 BA2  N18   C19  O20   122.98  3.000
 BA2  N18   C19  C21   115.11  3.000
 BA2  O20   C19  C21   121.90  3.000
 BA2  H18   N18  C17   117.14  3.000
 BA2  H18   N18  C19   118.27  3.000
 BA2  C17   N18  C19   123.76  3.000
 BA2  H172  C17  H171  106.99  3.000
 BA2  H172  C17  C16   110.05  3.000
 BA2  H171  C17  C16   110.44  3.000
 BA2  H172  C17  N18   107.72  3.000
 BA2  H171  C17  N18   109.24  3.000
 BA2  C16   C17  N18   112.23  3.000
 BA2  H162  C16  H161  106.84  3.000
 BA2  H162  C16  C15   110.81  3.000
 BA2  H161  C16  C15   109.84  3.000
 BA2  H162  C16  C17   107.82  3.000
 BA2  H161  C16  C17   108.90  3.000
 BA2  C15   C16  C17   112.44  3.000
 BA2  H152  C15  H151  106.71  3.000
 BA2  H152  C15  C14   107.31  3.000
 BA2  H151  C15  C14   109.71  3.000
 BA2  H152  C15  C16   109.44  3.000
 BA2  H151  C15  C16   109.99  3.000
 BA2  C14   C15  C16   113.43  3.000
 BA2  H142  C14  H141  107.00  3.000
 BA2  H142  C14  N13   111.12  3.000
 BA2  H141  C14  N13   108.60  3.000
 BA2  H142  C14  C15   109.54  3.000
 BA2  H141  C14  C15   109.90  3.000
 BA2  N13   C14  C15   110.60  3.000
 BA2  H13   N13  C8    114.21  3.000
 BA2  H13   N13  C14   114.30  3.000
 BA2  C8    N13  C14   118.89  3.000
 BA2  N7    C8   N9    113.40  3.000
 BA2  N7    C8   N13   125.87  3.000
 BA2  N9    C8   N13   120.71  3.000
 BA2  C1'   N9   C4    130.35  3.000
 BA2  C1'   N9   C8    123.61  3.000
 BA2  C4    N9   C8    105.97  3.000
 BA2  N3    C4   C5    125.39  3.000
 BA2  N3    C4   N9    129.82  3.000
 BA2  C5    C4   N9    104.79  3.000
 BA2  C6    C5   N7    131.58  3.000
 BA2  C6    C5   C4    116.71  3.000
 BA2  N7    C5   C4    111.69  3.000
 BA2  C5    N7   C8    104.13  3.000
 BA2  N1    C6   N6    119.14  3.000
 BA2  N1    C6   C5    118.42  3.000
 BA2  N6    C6   C5    122.42  3.000
 BA2  H6N2  N6   H6N1  117.51  3.000
 BA2  H6N2  N6   C6    119.43  3.000
 BA2  H6N1  N6   C6    120.14  3.000
 BA2  C2    N3   C4    112.54  3.000
 BA2  H2C   C2   N1    115.75  3.000
 BA2  N1    C2   N3    128.28  3.000
 BA2  H2C   C2   N3    115.97  3.000
 BA2  C2    N1   C6    118.65  3.000
 BA2  H1'   C1'  O4'   110.29  3.000
 BA2  H1'   C1'  C2'   109.49  3.000
 BA2  O4'   C1'  C2'   106.74  3.000
 BA2  H1'   C1'  N9    105.72  3.000
 BA2  O4'   C1'  N9    111.04  3.000
 BA2  C2'   C1'  N9    113.60  3.000
 BA2  H2'   C2'  C3'   110.11  3.000
 BA2  H2'   C2'  O2'   111.41  3.000
 BA2  C3'   C2'  O2'   114.35  3.000
 BA2  H2'   C2'  C1'   109.45  3.000
 BA2  C3'   C2'  C1'   101.23  3.000
 BA2  O2'   C2'  C1'   109.78  3.000
 BA2  HA    O2'  C2'   109.53  3.000
 BA2  H3'   C3'  C4'   110.80  3.000
 BA2  H3'   C3'  O3'   111.38  3.000
 BA2  C4'   C3'  O3'   109.76  3.000
 BA2  H3'   C3'  C2'   112.50  3.000
 BA2  C4'   C3'  C2'   101.15  3.000
 BA2  O3'   C3'  C2'   110.80  3.000
 BA2  HB    O3'  C3'   108.26  3.000
 BA2  H4'   C4'  C5'   108.94  3.000
 BA2  H4'   C4'  O4'   107.39  3.000
 BA2  C5'   C4'  O4'   111.48  3.000
 BA2  H4'   C4'  C3'   111.24  3.000
 BA2  C5'   C4'  C3'   112.30  3.000
 BA2  O4'   C4'  C3'   105.36  3.000
 BA2  C4'   O4'  C1'   110.90  3.000
 BA2  H5'2  C5'  H5'1  106.35  3.000
 BA2  H5'2  C5'  N10   109.20  3.000
 BA2  H5'1  C5'  N10   112.57  3.000
 BA2  H5'2  C5'  C4'   107.24  3.000
 BA2  H5'1  C5'  C4'   110.25  3.000
 BA2  N10   C5'  C4'   110.98  3.000
 BA2  H10   N10  C11   107.55  3.000
 BA2  H10   N10  C5'   106.33  3.000
 BA2  C11   N10  C5'   112.38  3.000
 BA2  H112  C11  H111  106.09  3.000
 BA2  H112  C11  C12   109.40  3.000
 BA2  H111  C11  C12   109.55  3.000
 BA2  H112  C11  N10   112.16  3.000
 BA2  H111  C11  N10   108.63  3.000
 BA2  C12   C11  N10   110.87  3.000
 BA2  H123  C12  H122  108.11  3.000
 BA2  H123  C12  H121  107.57  3.000
 BA2  H122  C12  H121  107.79  3.000
 BA2  H123  C12  C11   110.92  3.000
 BA2  H122  C12  C11   111.09  3.000
 BA2  H121  C12  C11   111.21  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
 BA2  CONST_01  C5    C4   N9   C8      0.00   0.0  0
 BA2  CONST_02  N3    C4   N9   C8    180.00   0.0  0
 BA2  CONST_03  C4    C5   N7   C8      0.00   0.0  0
 BA2  CONST_04  C6    C5   N7   C8    180.00   0.0  0
 BA2  CONST_05  C5    N7   C8   N9      0.00   0.0  0
 BA2  CONST_06  N7    C5   C4   N9      0.00   0.0  0
 BA2  CONST_07  C6    C5   C4   N9    180.00   0.0  0
 BA2  CONST_08  C2    N3   C4   N9    180.00   0.0  0
 BA2  CONST_09  N7    C8   N9   C4      0.00   0.0  0
 BA2  CONST_10  N1    C6   C5   C4      0.00   0.0  0
 BA2  CONST_11  N1    C2   N3   C4      0.00   0.0  0
 BA2  CONST_12  C2    N3   C4   C5      0.00   0.0  0
 BA2  CONST_13  C2    N1   C6   C5      0.00   0.0  0
 BA2  CONST_14  N3    C4   C5   N7    180.00   0.0  0
 BA2  CONST_15  N1    C6   C5   N7    180.00   0.0  0
 BA2  CONST_16  N3    C4   C5   C6      0.00   0.0  0
 BA2  CONST_17  N3    C2   N1   C6      0.00   0.0  0
 BA2  CONST_18  C1'   N9   C4   C5    180.00   0.0  0
 BA2  CONST_19  C1'   N9   C8   N7    180.00   0.0  0
 BA2  CONST_20  C1'   N9   C4   N3      0.00   0.0  0
 BA2  CONST_21  C28   N29  C30  N32     0.00   0.0  0
 BA2  CONST_22  N29   C30  N32  C33     0.00   0.0  0
 BA2  CONST_23  C4    N9   C8   N13   180.00   0.0  0
 BA2  CONST_24  C1'   N9   C8   N13     0.00   0.0  0
 BA2  CONST_25  C5    N7   C8   N13   180.00   0.0  0
 BA2  CONST_26  N6    C6   C5   C4    180.00   0.0  0
 BA2  CONST_27  N6    C6   C5   N7      0.00   0.0  0
 BA2  CONST_28  C2    N1   C6   N6    180.00   0.0  0
 BA2  CONST_29  C33   N32  C30  O31   180.00   0.0  0
 BA2  CONST_30  C28   N29  C30  O31   180.00   0.0  0
 BA2  CONST_31  H2C   C2   N3   C4    180.00   0.0  0
 BA2  CONST_32  H29   N29  C30  N32   180.00   0.0  0
 BA2  CONST_34  N9    C8   N13  C14   180.00   0.0  0
 BA2  CONST_35  N7    C8   N13  C14     0.00   0.0  0
 BA2  CONST_37  H6N1  N6   C6   C5      0.00   0.0  0
 BA2  CONST_38  H6N2  N6   C6   C5    180.00   0.0  0
 BA2  CONST_39  C17   N18  C19  C21   180.00   0.0  0
 BA2  CONST_40  C17   N18  C19  O20     0.00   0.0  0
 BA2  CONST_41  H18   N18  C19  C21     0.00   0.0  0
 BA2  Var_01    H271  C27  S25  C26   -80.43  30.0  1
 BA2  Var_02    C22   C23  C24  C26  -167.26  30.0  3
 BA2  Var_03    C8    N13  C14  C15  -175.39  30.0  3
 BA2  Var_04    C11   N10  C5'  C4'   175.94  30.0  3
 BA2  Var_05    C21   C22  C23  C24  -161.44  30.0  3
 BA2  Var_06    C19   C21  C22  C23   -56.84  30.0  3
 BA2  Var_07    O20   C19  C21  C22   -47.35  30.0  3
 BA2  Var_08    C16   C17  N18  C19    84.12  30.0  3
 BA2  Var_09    C15   C16  C17  N18   179.01  30.0  3
 BA2  Var_10    C14   C15  C16  C17  -171.41  30.0  3
 BA2  Var_11    N13   C14  C15  C16   -60.56  30.0  3
 BA2  Var_12    C12   C11  N10  C5'   177.00  30.0  3
 BA2  Var_13    H121  C12  C11  N10   -60.96  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
 BA2  chir_01  C33  N32  C28  C26  negativ
 BA2  chir_02  C28  N29  C33  C27  positiv
 BA2  chir_03  C26  S25  C24  C33  negativ
 BA2  chir_04  C1'  N9   C2'  O4'  negativ
 BA2  chir_05  C2'  O2'  C3'  C1'  positiv
 BA2  chir_06  C3'  O3'  C2'  C4'  negativ
 BA2  chir_07  C4'  O4'  C3'  C5'  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
 BA2  plan-1  C21   0.020
 BA2  plan-1  C19   0.020
 BA2  plan-1  O20   0.020
 BA2  plan-1  N18   0.020
 BA2  plan-1  C17   0.020
 BA2  plan-1  H18   0.020
 BA2  plan-2  N13   0.020
 BA2  plan-2  C8    0.020
 BA2  plan-2  N9    0.020
 BA2  plan-2  C4    0.020
 BA2  plan-2  C5    0.020
 BA2  plan-2  N7    0.020
 BA2  plan-2  C6    0.020
 BA2  plan-2  N6    0.020
 BA2  plan-2  N3    0.020
 BA2  plan-2  C2    0.020
 BA2  plan-2  N1    0.020
 BA2  plan-2  C1'   0.020
 BA2  plan-2  H2C   0.020
 BA2  plan-3  C14   0.020
 BA2  plan-3  N13   0.020
 BA2  plan-3  C8    0.020
 BA2  plan-3  H13   0.020
 BA2  plan-4  C6    0.020
 BA2  plan-4  N6    0.020
 BA2  plan-4  H6N1  0.020
 BA2  plan-4  H6N2  0.020
 BA2  plan-5  O31   0.020
 BA2  plan-5  C30   0.020
 BA2  plan-5  N32   0.020
 BA2  plan-5  C33   0.020
 BA2  plan-5  C28   0.020
 BA2  plan-5  N29   0.020
 BA2  plan-5  H32   0.020
 BA2  plan-5  H29   0.020

