# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 23 03:36:51 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34
#
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
 MI3  MI3  "3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)"  ligand  63  41  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MI3
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
 MI3  CA7   C  CH3   0  -0.534  65.2706  -13.4820  -12.8835
 MI3  NA1   N  NH1   0  -0.685  64.2009  -13.7427  -13.8101
 MI3  CA6   C  CR6   0   0.406  64.0843  -14.8672  -14.5400
 MI3  CA5   C  CR16  0  -0.354  65.0550  -15.8875  -14.4148
 MI3  CA4   C  CR16  0  -0.228  64.9658  -17.0539  -15.1369
 MI3  CA3   C  CR16  0  -0.280  63.9099  -17.2790  -16.0230
 MI3  CA2   C  CR16  0  -0.266  62.9506  -16.3046  -16.1626
 MI3  CA1   C  CR6   0  -0.208  63.0063  -15.0978  -15.4453
 MI3  CA    C  C     0   0.691  61.9544  -14.1058  -15.6373
 MI3  OA    O  O     0  -0.517  61.9395  -12.9880  -15.1462
 MI3  O3'   O  O2    0  -0.466  60.9652  -14.5292  -16.4139
 MI3  C3'   C  CH1   0  -0.073  59.8725  -13.6576  -16.6618
 MI3  C2'   C  CH1   0  -0.021  59.0025  -14.3296  -17.7252
 MI3  O2'   O  OH1   0  -0.640  59.6676  -15.0062  -18.7374
 MI3  C4'   C  CH1   0  -0.049  58.9183  -13.6109  -15.4680
 MI3  C5'   C  CH2   0  -0.192  58.1761  -12.2953  -15.4144
 MI3  O5'   O  O2    0  -0.577  57.3065  -12.3396  -14.2801
 MI3  PA    P  P     0   1.506  56.5880  -11.0456  -13.7076
 MI3  O3A   O  OH1   0  -0.724  56.0212  -10.2236  -14.9414
 MI3  O2A   O  O     0  -0.658  55.6855  -11.3662  -12.5982
 MI3  O1A   O  O2    0  -0.699  57.8041  -10.0253  -13.3737
 MI3  PB    P  P     0   1.504  58.8543   -9.8681  -12.1711
 MI3  O3B   O  OH1   0  -0.717  58.5160  -11.1196  -11.2705
 MI3  O2B   O  O     0  -0.649  58.8663   -8.5236  -11.5885
 MI3  O1B   O  O2    0  -0.693  60.2467  -10.3126  -12.8544
 MI3  PG    P  P     0   1.468  61.2576   -9.4085  -13.7612
 MI3  O3G   O  OH1   0  -0.744  62.2899  -10.4786  -14.2764
 MI3  O1G   O  OH1   0  -0.740  60.2517   -9.0448  -14.9426
 MI3  O2G   O  O     0  -0.669  61.9102   -8.2900  -13.0692
 MI3  O4'   O  O2    0  -0.484  58.0173  -14.7038  -15.6356
 MI3  C1'   C  CH1   0   0.212  58.1945  -15.3149  -16.8793
 MI3  N9    N  NR5   0  -0.532  56.9025  -15.6283  -17.4413
 MI3  C8    C  CR15  0   0.106  55.7957  -14.8241  -17.4860
 MI3  N7    N  N     0  -0.438  54.7869  -15.3847  -18.0847
 MI3  C5    C  CR56  0  -0.062  55.2450  -16.6155  -18.4600
 MI3  C4    C  CR56  0   0.487  56.5576  -16.7861  -18.0674
 MI3  N3    N  N     0  -0.446  57.3403  -17.8670  -18.2567
 MI3  C2    C  CR16  0   0.166  56.7305  -18.8180  -18.8856
 MI3  N1    N  NR16  0  -0.666  55.4515  -18.7577  -19.3190
 MI3  C6    C  CR6   0   0.511  54.5796  -17.6733  -19.1592
 MI3  O6    O  O     0  -0.453  53.4401  -17.7052  -19.5828
 MI3  HA7   H  HCH3  0   0.236  66.2484  -13.4714  -13.3712
 MI3  HA7A  H  HCH3  0   0.263  65.1049  -12.5021  -12.4443
 MI3  HA7B  H  HCH3  0   0.236  65.3043  -14.2133  -12.0724
 MI3  HNA1  H  HNH1  0   0.403  63.5041  -13.0312  -13.9334
 MI3  HA5   H  HCR6  0   0.276  65.8873  -15.7512  -13.7388
 MI3  HA4   H  HCR6  0   0.263  65.7340  -17.8062  -15.0096
 MI3  HA3   H  HCR6  0   0.253  63.8476  -18.1974  -16.5893
 MI3  HA2   H  HCR6  0   0.263  62.1354  -16.4715  -16.8529
 MI3  H3'   H  HCH1  0   0.307  60.2261  -12.6706  -16.9682
 MI3  H2'   H  HCH1  0   0.270  58.3255  -13.5608  -18.1221
 MI3  HO2'  H  HOH1  0   0.469  59.9206  -14.3799  -19.4234
 MI3  H4'   H  HCH1  0   0.288  59.4445  -13.7477  -14.5201
 MI3  H5'   H  HCH2  0   0.263  58.9056  -11.4886  -15.3185
 MI3  H5'A  H  HCH2  0   0.261  57.5919  -12.1236  -16.3217
 MI3  H1'   H  HCH1  0   0.274  58.7306  -16.2667  -16.7915
 MI3  H8    H  HCR5  0   0.305  55.7900  -13.8370  -17.0493
 MI3  H2    H  HCR6  0   0.304  57.2508  -19.7427  -19.0983
 MI3  HN1   H  HNR6  0   0.434  55.0847  -19.5668  -19.8050
 MI3  HO3A  H  HOH1  0   0.509  55.1525  -10.5172  -15.2529
 MI3  HO3B  H  HOH1  0   0.518  58.8010  -11.0608  -10.3463
 MI3  HO3G  H  HOH1  0   0.507  61.9654  -11.3046  -14.6920
 MI3  HO1G  H  HOH1  0   0.505  60.5399   -8.3216  -15.5181

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
 MI3  CA7  NA1   single    1.439  0.020  1.439
 MI3  NA1  CA6   single    1.346  0.020  1.346
 MI3  CA6  CA5   aromatic  1.414  0.020  1.414
 MI3  CA6  CA1   aromatic  1.426  0.020  1.426
 MI3  CA5  CA4   aromatic  1.375  0.020  1.375
 MI3  CA4  CA3   aromatic  1.397  0.020  1.397
 MI3  CA3  CA2   aromatic  1.374  0.020  1.374
 MI3  CA2  CA1   aromatic  1.405  0.020  1.405
 MI3  CA1  CA    single    1.459  0.020  1.459
 MI3  CA   OA    double    1.221  0.020  1.221
 MI3  CA   O3'   single    1.327  0.020  1.327
 MI3  O3'  C3'   single    1.420  0.020  1.420
 MI3  C3'  C2'   single    1.529  0.020  1.529
 MI3  C3'  C4'   single    1.529  0.020  1.529
 MI3  C2'  O2'   single    1.387  0.020  1.387
 MI3  C2'  C1'   single    1.529  0.020  1.529
 MI3  C4'  C5'   single    1.511  0.020  1.511
 MI3  C4'  O4'   single    1.426  0.020  1.426
 MI3  C5'  O5'   single    1.430  0.020  1.430
 MI3  O5'  PA    single    1.587  0.020  1.587
 MI3  PA   O3A   single    1.587  0.020  1.587
 MI3  PA   O2A   double    1.466  0.020  1.466
 MI3  PA   O1A   single    1.622  0.020  1.622
 MI3  O1A  PB    single    1.604  0.020  1.604
 MI3  PB   O3B   single    1.578  0.020  1.578
 MI3  PB   O2B   double    1.465  0.020  1.465
 MI3  PB   O1B   single    1.613  0.020  1.613
 MI3  O1B  PG    single    1.631  0.020  1.631
 MI3  PG   O3G   single    1.574  0.020  1.574
 MI3  PG   O1G   single    1.594  0.020  1.594
 MI3  PG   O2G   double    1.468  0.020  1.468
 MI3  O4'  C1'   single    1.397  0.020  1.397
 MI3  C1'  N9    single    1.443  0.020  1.443
 MI3  N9   C8    aromatic  1.369  0.020  1.369
 MI3  N9   C4    aromatic  1.361  0.020  1.361
 MI3  C8   N7    aromatic  1.300  0.020  1.300
 MI3  N7   C5    aromatic  1.366  0.020  1.366
 MI3  C5   C4    aromatic  1.381  0.020  1.381
 MI3  C5   C6    single    1.432  0.020  1.432
 MI3  C4   N3    single    1.348  0.020  1.348
 MI3  N3   C2    double    1.293  0.020  1.293
 MI3  C2   N1    single    1.352  0.020  1.352
 MI3  N1   C6    single    1.401  0.020  1.401
 MI3  C6   O6    double    1.216  0.020  1.216
 MI3  CA7  HA7   single    0.970  0.020  1.090
 MI3  CA7  HA7A  single    0.970  0.020  1.090
 MI3  CA7  HA7B  single    0.970  0.020  1.090
 MI3  NA1  HNA1  single    0.860  0.020  1.020
 MI3  CA5  HA5   single    0.930  0.020  1.080
 MI3  CA4  HA4   single    0.930  0.020  1.080
 MI3  CA3  HA3   single    0.930  0.020  1.080
 MI3  CA2  HA2   single    0.930  0.020  1.080
 MI3  C3'  H3'   single    0.970  0.020  1.090
 MI3  C2'  H2'   single    0.970  0.020  1.090
 MI3  O2'  HO2'  single    0.850  0.020  0.980
 MI3  C4'  H4'   single    0.970  0.020  1.090
 MI3  C5'  H5'   single    0.970  0.020  1.090
 MI3  C5'  H5'A  single    0.970  0.020  1.090
 MI3  C1'  H1'   single    0.970  0.020  1.090
 MI3  C8   H8    single    0.930  0.020  1.080
 MI3  C2   H2    single    0.930  0.020  1.080
 MI3  N1   HN1   single    0.860  0.020  1.020
 MI3  O3A  HO3A  single    0.850  0.020  0.980
 MI3  O3B  HO3B  single    0.850  0.020  0.980
 MI3  O3G  HO3G  single    0.850  0.020  0.980
 MI3  O1G  HO1G  single    0.850  0.020  0.980

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
 MI3  HA7B  CA7  HA7A  107.95  3.000
 MI3  HA7B  CA7  HA7   108.07  3.000
 MI3  HA7A  CA7  HA7   107.95  3.000
 MI3  HA7B  CA7  NA1   112.31  3.000
 MI3  HA7A  CA7  NA1   108.08  3.000
 MI3  HA7   CA7  NA1   112.31  3.000
 MI3  HNA1  NA1  CA6   117.75  3.000
 MI3  HNA1  NA1  CA7   117.83  3.000
 MI3  CA6   NA1  CA7   124.41  3.000
 MI3  CA1   CA6  CA5   117.28  3.000
 MI3  CA1   CA6  NA1   123.01  3.000
 MI3  CA5   CA6  NA1   119.70  3.000
 MI3  HA5   CA5  CA4   119.04  3.000
 MI3  HA5   CA5  CA6   119.54  3.000
 MI3  CA4   CA5  CA6   121.41  3.000
 MI3  HA4   CA4  CA3   119.93  3.000
 MI3  HA4   CA4  CA5   118.80  3.000
 MI3  CA3   CA4  CA5   121.27  3.000
 MI3  HA3   CA3  CA2   120.60  3.000
 MI3  HA3   CA3  CA4   120.86  3.000
 MI3  CA2   CA3  CA4   118.54  3.000
 MI3  HA2   CA2  CA1   119.24  3.000
 MI3  HA2   CA2  CA3   118.79  3.000
 MI3  CA1   CA2  CA3   121.96  3.000
 MI3  CA    CA1  CA2   119.24  3.000
 MI3  CA    CA1  CA6   121.24  3.000
 MI3  CA2   CA1  CA6   119.53  3.000
 MI3  O3'   CA   OA    121.22  3.000
 MI3  O3'   CA   CA1   113.43  3.000
 MI3  OA    CA   CA1   125.34  3.000
 MI3  C3'   O3'  CA    118.69  3.000
 MI3  H3'   C3'  C4'   113.17  3.000
 MI3  H3'   C3'  C2'   112.71  3.000
 MI3  C4'   C3'  C2'   101.61  3.000
 MI3  H3'   C3'  O3'   110.77  3.000
 MI3  C4'   C3'  O3'   111.27  3.000
 MI3  C2'   C3'  O3'   106.83  3.000
 MI3  H2'   C2'  C1'   108.97  3.000
 MI3  H2'   C2'  O2'   111.91  3.000
 MI3  C1'   C2'  O2'   110.04  3.000
 MI3  H2'   C2'  C3'   107.11  3.000
 MI3  C1'   C2'  C3'   101.48  3.000
 MI3  O2'   C2'  C3'   116.67  3.000
 MI3  HO2'  O2'  C2'   109.19  3.000
 MI3  H4'   C4'  O4'   108.08  3.000
 MI3  H4'   C4'  C5'   108.34  3.000
 MI3  O4'   C4'  C5'   111.16  3.000
 MI3  H4'   C4'  C3'   111.89  3.000
 MI3  O4'   C4'  C3'   106.20  3.000
 MI3  C5'   C4'  C3'   111.14  3.000
 MI3  H5'A  C5'  H5'   108.31  3.000
 MI3  H5'A  C5'  O5'   109.78  3.000
 MI3  H5'   C5'  O5'   111.07  3.000
 MI3  H5'A  C5'  C4'   111.71  3.000
 MI3  H5'   C5'  C4'   108.55  3.000
 MI3  O5'   C5'  C4'   107.44  3.000
 MI3  PA    O5'  C5'   122.42  3.000
 MI3  O1A   PA   O2A   116.32  3.000
 MI3  O1A   PA   O3A    95.85  3.000
 MI3  O2A   PA   O3A   118.80  3.000
 MI3  O1A   PA   O5'   104.34  3.000
 MI3  O2A   PA   O5'   111.93  3.000
 MI3  O3A   PA   O5'   107.67  3.000
 MI3  HO3A  O3A  PA    114.42  3.000
 MI3  PB    O1A  PA    134.97  3.000
 MI3  O1B   PB   O2B   114.47  3.000
 MI3  O1B   PB   O3B   102.01  3.000
 MI3  O2B   PB   O3B   120.16  3.000
 MI3  O1B   PB   O1A   102.73  3.000
 MI3  O2B   PB   O1A   113.16  3.000
 MI3  O3B   PB   O1A   102.10  3.000
 MI3  HO3B  O3B  PB    115.66  3.000
 MI3  PG    O1B  PB    128.13  3.000
 MI3  O2G   PG   O1G   117.13  3.000
 MI3  O2G   PG   O3G   112.38  3.000
 MI3  O1G   PG   O3G   109.06  3.000
 MI3  O2G   PG   O1B   115.83  3.000
 MI3  O1G   PG   O1B    98.48  3.000
 MI3  O3G   PG   O1B   102.21  3.000
 MI3  HO3G  O3G  PG    119.66  3.000
 MI3  HO1G  O1G  PG    115.04  3.000
 MI3  C1'   O4'  C4'   111.08  3.000
 MI3  H1'   C1'  N9    106.29  3.000
 MI3  H1'   C1'  O4'   111.76  3.000
 MI3  N9    C1'  O4'   109.15  3.000
 MI3  H1'   C1'  C2'   110.20  3.000
 MI3  N9    C1'  C2'   113.42  3.000
 MI3  O4'   C1'  C2'   106.11  3.000
 MI3  C4    N9   C8    106.26  3.000
 MI3  C4    N9   C1'   126.22  3.000
 MI3  C8    N9   C1'   127.51  3.000
 MI3  H8    C8   N7    125.21  3.000
 MI3  H8    C8   N9    121.89  3.000
 MI3  N7    C8   N9    112.90  3.000
 MI3  C5    N7   C8    104.76  3.000
 MI3  C6    C5   C4    119.30  3.000
 MI3  C6    C5   N7    130.09  3.000
 MI3  C4    C5   N7    110.61  3.000
 MI3  N3    C4   C5    127.67  3.000
 MI3  N3    C4   N9    126.86  3.000
 MI3  C5    C4   N9    105.47  3.000
 MI3  C2    N3   C4    112.60  3.000
 MI3  H2    C2   N1    115.46  3.000
 MI3  H2    C2   N3    119.83  3.000
 MI3  N1    C2   N3    124.71  3.000
 MI3  HN1   N1   C6    116.62  3.000
 MI3  HN1   N1   C2    117.45  3.000
 MI3  C6    N1   C2    125.94  3.000
 MI3  O6    C6   N1    121.55  3.000
 MI3  O6    C6   C5    128.67  3.000
 MI3  N1    C6   C5    109.78  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
 MI3  CONST_01  CA3   CA4  CA5  CA6     0.00   0.0  0
 MI3  CONST_02  CA3   CA2  CA1  CA6     0.00   0.0  0
 MI3  CONST_03  CA2   CA1  CA6  CA5     0.00   0.0  0
 MI3  CONST_04  CA2   CA3  CA4  CA5     0.00   0.0  0
 MI3  CONST_05  CA1   CA6  CA5  CA4     0.00   0.0  0
 MI3  CONST_06  CA1   CA2  CA3  CA4     0.00   0.0  0
 MI3  CONST_07  C5    N7   C8   N9      0.00   0.0  0
 MI3  CONST_08  N7    C5   C4   N9      0.00   0.0  0
 MI3  CONST_09  C5    C4   N9   C8      0.00   0.0  0
 MI3  CONST_10  C4    C5   N7   C8      0.00   0.0  0
 MI3  CONST_11  C4    N9   C8   N7      0.00   0.0  0
 MI3  CONST_12  N7    C8   N9   C1'   180.00   0.0  0
 MI3  CONST_13  C5    C4   N9   C1'   180.00   0.0  0
 MI3  CONST_14  N3    C4   N9   C1'     0.00   0.0  0
 MI3  CONST_15  C2    N1   C6   C5      0.00   0.0  0
 MI3  CONST_16  N1    C2   N3   C4      0.00   0.0  0
 MI3  CONST_17  C6    N1   C2   N3      0.00   0.0  0
 MI3  CONST_18  CA4   CA5  CA6  NA1   180.00   0.0  0
 MI3  CONST_19  CA2   CA1  CA6  NA1   180.00   0.0  0
 MI3  CONST_20  CA    CA1  CA6  CA5   180.00   0.0  0
 MI3  CONST_21  CA    CA1  CA2  CA3   180.00   0.0  0
 MI3  CONST_22  O6    C6   N1   C2    180.00   0.0  0
 MI3  CONST_23  HA4   CA4  CA5  CA6   180.00   0.0  0
 MI3  CONST_24  HA2   CA2  CA1  CA6   180.00   0.0  0
 MI3  CONST_25  HA3   CA3  CA4  CA5   180.00   0.0  0
 MI3  CONST_26  HA2   CA2  CA3  CA4   180.00   0.0  0
 MI3  CONST_27  HA5   CA5  CA4  CA3   180.00   0.0  0
 MI3  CONST_28  HA4   CA4  CA3  CA2   180.00   0.0  0
 MI3  CONST_29  HA5   CA5  CA6  CA1   180.00   0.0  0
 MI3  CONST_30  HA3   CA3  CA2  CA1   180.00   0.0  0
 MI3  CONST_31  H8    C8   N9   C1'     0.00   0.0  0
 MI3  CONST_32  H8    C8   N7   C5    180.00   0.0  0
 MI3  CONST_33  H8    C8   N9   C4    180.00   0.0  0
 MI3  CONST_34  HN1   N1   C6   C5    180.00   0.0  0
 MI3  CONST_35  H2    C2   N3   C4    180.00   0.0  0
 MI3  CONST_36  HN1   N1   C2   N3    180.00   0.0  0
 MI3  CONST_37  H2    C2   N1   C6    180.00   0.0  0
 MI3  CONST_38  CA5   CA6  NA1  CA7     0.00   0.0  0
 MI3  CONST_39  CA1   CA6  NA1  CA7   180.00   0.0  0
 MI3  CONST_40  HNA1  NA1  CA6  CA5   180.00   0.0  0
 MI3  CONST_41  HNA1  NA1  CA6  CA1     0.00   0.0  0
 MI3  CONST_42  HN1   N1   C6   O6      0.00   0.0  0
 MI3  CONST_43  HN1   N1   C2   H2      0.00   0.0  0
 MI3  Var_01    OA    CA   CA1  CA6     5.66  30.0  2
 MI3  Var_02    O3'   CA   CA1  CA6  -173.94  30.0  2
 MI3  Var_03    OA    CA   CA1  CA2  -174.63  30.0  2
 MI3  Var_04    O3'   CA   CA1  CA2     5.78  30.0  2
 MI3  Var_05    C3'   O3'  CA   CA1   179.21  30.0  3
 MI3  Var_06    C3'   O3'  CA   OA     -0.41  30.0  3
 MI3  Var_07    PA    O5'  C5'  C4'   166.84  30.0  3
 MI3  Var_08    HA7   CA7  NA1  CA6    60.92  30.0  3
 MI3  Var_09    HA7A  CA7  NA1  CA6   179.89  30.0  3
 MI3  Var_10    HA7B  CA7  NA1  CA6   -61.14  30.0  3
 MI3  Var_11    O3A   PA   O5'  C5'    44.03  30.0  3
 MI3  Var_12    O2A   PA   O5'  C5'   176.36  30.0  3
 MI3  Var_13    O1A   PA   O5'  C5'   -57.04  30.0  3
 MI3  Var_14    PB    O1A  PA   O5'   -79.82  30.0  3
 MI3  Var_15    O3B   PB   O1A  PA      4.06  30.0  3
 MI3  Var_16    O2B   PB   O1A  PA   -126.52  30.0  3
 MI3  Var_17    O1B   PB   O1A  PA    109.53  30.0  3
 MI3  Var_18    PB    O1A  PA   O3A   170.23  30.0  3
 MI3  Var_19    PB    O1A  PA   O2A    44.00  30.0  3
 MI3  Var_20    PG    O1B  PB   O1A    83.05  30.0  3
 MI3  Var_21    O3G   PG   O1B  PB   -172.10  30.0  3
 MI3  Var_22    O1G   PG   O1B  PB    -60.38  30.0  3
 MI3  Var_23    O2G   PG   O1B  PB     65.38  30.0  3
 MI3  Var_24    PG    O1B  PB   O3B  -171.41  30.0  3
 MI3  Var_25    PG    O1B  PB   O2B   -40.02  30.0  3
 MI3  Var_26    H5'   C5'  O5'  PA     48.25  30.0  3
 MI3  Var_27    H5'A  C5'  O5'  PA    -71.50  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
 MI3  chir_01  C3'  O3'  C2'  C4'  negativ
 MI3  chir_02  C2'  O2'  C1'  C3'  negativ
 MI3  chir_03  C4'  O4'  C5'  C3'  positiv
 MI3  chir_06  C1'  C2'  O4'  N9   negativ
 MI3  chir_07  PA   O3A  O2A  O1A  both
 MI3  chir_08  PB   O3B  O2B  O1B  both

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
 MI3  plan-1  NA1   0.020
 MI3  plan-1  CA6   0.020
 MI3  plan-1  CA5   0.020
 MI3  plan-1  CA4   0.020
 MI3  plan-1  CA3   0.020
 MI3  plan-1  CA2   0.020
 MI3  plan-1  CA1   0.020
 MI3  plan-1  CA    0.020
 MI3  plan-1  HA5   0.020
 MI3  plan-1  HA4   0.020
 MI3  plan-1  HA3   0.020
 MI3  plan-1  HA2   0.020
 MI3  plan-2  CA7   0.020
 MI3  plan-2  NA1   0.020
 MI3  plan-2  CA6   0.020
 MI3  plan-2  HNA1  0.020
 MI3  plan-3  C1'   0.020
 MI3  plan-3  N9    0.020
 MI3  plan-3  C8    0.020
 MI3  plan-3  N7    0.020
 MI3  plan-3  C5    0.020
 MI3  plan-3  C4    0.020
 MI3  plan-3  N3    0.020
 MI3  plan-3  C2    0.020
 MI3  plan-3  N1    0.020
 MI3  plan-3  C6    0.020
 MI3  plan-3  O6    0.020
 MI3  plan-3  H8    0.020
 MI3  plan-3  H2    0.020
 MI3  plan-3  HN1   0.020
 MI3  plan-4  CA1   0.020
 MI3  plan-4  CA    0.020
 MI3  plan-4  OA    0.020
 MI3  plan-4  O3'   0.020

