# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 21:44:48 2021
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N
#
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
 6UT  6UT  '[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]phosphonamidic acid'  ligand  66  39  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6UT
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
 6UT  O3   O  OH1   0  -0.729  -31.1963   2.8626  -22.3986
 6UT  N3   N  N     0  -0.517  -28.2921   5.0421  -31.3509
 6UT  O2   O  O     0  -0.712  -33.0400   3.0321  -24.2677
 6UT  C2   C  CR6   0   0.698  -28.2559   5.2174  -32.6499
 6UT  C1   C  CH1   0  -0.125  -32.4437   5.9668  -23.9305
 6UT  N2   N  NH2   0  -0.833  -27.0895   5.1452  -33.2998
 6UT  C5   C  CR56  0  -0.098  -30.6996   5.4665  -31.4913
 6UT  N1   N  NR16  0  -0.728  -29.3663   5.5016  -33.3925
 6UT  C4   C  CR56  0   0.513  -29.5191   5.1794  -30.8345
 6UT  N4   N  NH1   0  -0.810  -31.3852   4.9839  -23.8282
 6UT  C3   C  CH2   0  -0.576  -31.8127   7.3662  -23.8272
 6UT  C17  C  C     0   0.575  -33.1685   5.8700  -25.2702
 6UT  N18  N  NH1   0  -0.606  -34.4912   6.0203  -25.2089
 6UT  C7   C  CR5   0   0.007  -32.8053   8.4647  -23.9853
 6UT  C12  C  CR15  0  -0.069  -32.9662   9.2652  -25.0805
 6UT  N11  N  NR15  0  -0.687  -34.0136  10.1193  -24.8889
 6UT  C10  C  CR56  0   0.358  -34.5643   9.8908  -23.6622
 6UT  C16  C  CR16  0  -0.305  -35.6382  10.5076  -23.0220
 6UT  C15  C  CR16  0  -0.284  -35.9700  10.0586  -21.7580
 6UT  C14  C  CR16  0  -0.267  -35.2520   9.0215  -21.1391
 6UT  C13  C  CR16  0  -0.378  -34.1872   8.4143  -21.7760
 6UT  C9   C  CR56  0   0.021  -33.8276   8.8477  -23.0578
 6UT  P1   P  P     0   1.432  -31.6599   3.3613  -23.8465
 6UT  O5'  O  O2    0  -0.594  -30.4994   2.7045  -24.7488
 6UT  C5'  C  CH2   0  -0.208  -30.5385   2.9095  -26.1626
 6UT  C4'  C  CH1   0  -0.034  -29.1340   3.2360  -26.6503
 6UT  O4'  O  O2    0  -0.495  -29.1913   3.3633  -28.0720
 6UT  C3'  C  CH1   0  -0.032  -28.5636   4.5620  -26.1395
 6UT  O3'  O  OH1   0  -0.668  -27.1621   4.5913  -26.2127
 6UT  C2'  C  CH1   0  -0.057  -29.1075   5.5314  -27.1867
 6UT  O2'  O  OH1   0  -0.653  -28.4181   6.7320  -27.3452
 6UT  C1'  C  CH1   0   0.208  -28.9605   4.6955  -28.4569
 6UT  N9   N  NR5   0  -0.547  -29.8569   5.0636  -29.5186
 6UT  C8   C  CR15  0   0.082  -31.2165   5.2722  -29.4495
 6UT  N7   N  N     0  -0.442  -31.7465   5.5188  -30.6058
 6UT  C6   C  CR6   0   0.504  -30.6701   5.6533  -32.9031
 6UT  O6   O  O     0  -0.473  -31.5912   5.9086  -33.6604
 6UT  C11  C  CH3   0  -0.511  -35.3142   6.1229  -26.3896
 6UT  H1   H  HOH1  0   0.497  -31.2447   1.9059  -22.2648
 6UT  H2   H  HCH1  0   0.260  -33.1666   5.8508  -23.1154
 6UT  H3   H  HNH2  0   0.415  -26.2804   4.8279  -32.7944
 6UT  H4   H  HNH2  0   0.417  -27.0395   5.1345  -34.3035
 6UT  H5   H  HNR6  0   0.426  -29.2585   5.6166  -34.3924
 6UT  H6   H  HNH1  0   0.417  -30.5080   5.3214  -23.4587
 6UT  H7   H  HCH2  0   0.267  -31.3090   7.4344  -22.8579
 6UT  H8   H  HCH2  0   0.257  -31.0384   7.4518  -24.5943
 6UT  H9   H  HNH1  0   0.400  -34.9237   6.1773  -24.3140
 6UT  H10  H  HCR5  0   0.282  -32.3988   9.2867  -25.9979
 6UT  H11  H  HNR5  0   0.409  -34.3230  10.8092  -25.5525
 6UT  H12  H  HCR6  0   0.259  -36.1919  11.3084  -23.4960
 6UT  H13  H  HCR6  0   0.249  -36.7978  10.5168  -21.2323
 6UT  H14  H  HCR6  0   0.247  -35.5390   8.6982  -20.1469
 6UT  H15  H  HCR6  0   0.242  -33.6359   7.6193  -21.2873
 6UT  H16  H  HCH2  0   0.244  -31.2318   3.7107  -26.4277
 6UT  H17  H  HCH2  0   0.261  -30.8881   1.9935  -26.6429
 6UT  H18  H  HCH1  0   0.263  -28.4654   2.4064  -26.3972
 6UT  H19  H  HCH1  0   0.247  -28.9168   4.8014  -25.1316
 6UT  H20  H  HOH1  0   0.457  -26.8121   3.9629  -25.5735
 6UT  H21  H  HCH1  0   0.262  -30.1680   5.7030  -26.9617
 6UT  H22  H  HOH1  0   0.460  -28.6481   7.3225  -26.6216
 6UT  H23  H  HCH1  0   0.261  -27.9500   4.8124  -28.8606
 6UT  H24  H  HCR5  0   0.300  -31.7580   5.2449  -28.5157
 6UT  H25  H  HCH3  0   0.250  -36.3519   6.2027  -26.0799
 6UT  H26  H  HCH3  0   0.236  -35.0620   7.0037  -26.9820
 6UT  H27  H  HCH3  0   0.241  -35.2101   5.2426  -27.0229
 6UT  O19  O  O     0  -0.484  -32.5619   5.7304  -26.3248

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
 6UT  O6   C6   double    1.219  0.020  1.219
 6UT  N1   C6   single    1.401  0.020  1.401
 6UT  N1   C2   single    1.366  0.020  1.366
 6UT  C6   C5   single    1.424  0.020  1.424
 6UT  N2   C2   single    1.337  0.020  1.337
 6UT  C2   N3   double    1.311  0.020  1.311
 6UT  C5   N7   aromatic  1.372  0.020  1.372
 6UT  C5   C4   aromatic  1.381  0.020  1.381
 6UT  N7   C8   aromatic  1.296  0.020  1.296
 6UT  N3   C4   single    1.338  0.020  1.338
 6UT  C4   N9   aromatic  1.363  0.020  1.363
 6UT  C8   N9   aromatic  1.377  0.020  1.377
 6UT  N9   C1'  single    1.437  0.020  1.437
 6UT  C1'  C2'  single    1.528  0.020  1.528
 6UT  C1'  O4'  single    1.406  0.020  1.406
 6UT  O2'  C2'  single    1.393  0.020  1.393
 6UT  C2'  C3'  single    1.527  0.020  1.527
 6UT  O4'  C4'  single    1.429  0.020  1.429
 6UT  C3'  C4'  single    1.531  0.020  1.531
 6UT  C3'  O3'  single    1.404  0.020  1.404
 6UT  C4'  C5'  single    1.522  0.020  1.522
 6UT  C5'  O5'  single    1.429  0.020  1.429
 6UT  C11  N18  single    1.443  0.020  1.443
 6UT  O19  C17  double    1.225  0.020  1.225
 6UT  C17  N18  single    1.333  0.020  1.333
 6UT  C17  C1   single    1.526  0.020  1.526
 6UT  O5'  P1   single    1.610  0.020  1.610
 6UT  O2   P1   double    1.480  0.020  1.480
 6UT  P1   N4   single    1.646  0.020  1.646
 6UT  P1   O3   single    1.600  0.020  1.600
 6UT  N4   C1   single    1.448  0.020  1.448
 6UT  C1   C3   single    1.539  0.020  1.539
 6UT  C12  N11  aromatic  1.365  0.020  1.365
 6UT  C12  C7   aromatic  1.366  0.020  1.366
 6UT  C3   C7   single    1.489  0.020  1.489
 6UT  N11  C10  aromatic  1.364  0.020  1.364
 6UT  C7   C9   aromatic  1.433  0.020  1.433
 6UT  C10  C9   aromatic  1.413  0.020  1.413
 6UT  C10  C16  aromatic  1.394  0.020  1.394
 6UT  C9   C13  aromatic  1.400  0.020  1.400
 6UT  C16  C15  aromatic  1.382  0.020  1.382
 6UT  C13  C14  aromatic  1.381  0.020  1.381
 6UT  C15  C14  aromatic  1.405  0.020  1.405
 6UT  O3   H1   single    0.850  0.020  0.980
 6UT  C1   H2   single    0.970  0.020  1.090
 6UT  N2   H3   single    0.860  0.020  1.020
 6UT  N2   H4   single    0.860  0.020  1.020
 6UT  N1   H5   single    0.860  0.020  1.020
 6UT  N4   H6   single    0.860  0.020  1.020
 6UT  C3   H7   single    0.970  0.020  1.090
 6UT  C3   H8   single    0.970  0.020  1.090
 6UT  N18  H9   single    0.860  0.020  1.020
 6UT  C12  H10  single    0.930  0.020  1.080
 6UT  N11  H11  single    0.860  0.020  1.020
 6UT  C16  H12  single    0.930  0.020  1.080
 6UT  C15  H13  single    0.930  0.020  1.080
 6UT  C14  H14  single    0.930  0.020  1.080
 6UT  C13  H15  single    0.930  0.020  1.080
 6UT  C5'  H16  single    0.970  0.020  1.090
 6UT  C5'  H17  single    0.970  0.020  1.090
 6UT  C4'  H18  single    0.970  0.020  1.090
 6UT  C3'  H19  single    0.970  0.020  1.090
 6UT  O3'  H20  single    0.850  0.020  0.980
 6UT  C2'  H21  single    0.970  0.020  1.090
 6UT  O2'  H22  single    0.850  0.020  0.980
 6UT  C1'  H23  single    0.970  0.020  1.090
 6UT  C8   H24  single    0.930  0.020  1.080
 6UT  C11  H25  single    0.970  0.020  1.090
 6UT  C11  H26  single    0.970  0.020  1.090
 6UT  C11  H27  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
 6UT  H1   O3   P1   114.77  3.000
 6UT  C4   N3   C2   113.19  3.000
 6UT  N1   C2   N2   117.14  3.000
 6UT  N2   C2   N3   119.89  3.000
 6UT  N1   C2   N3   122.96  3.000
 6UT  H2   C1   C17  109.45  3.000
 6UT  H2   C1   C3   108.48  3.000
 6UT  C17  C1   C3   108.14  3.000
 6UT  H2   C1   N4   110.97  3.000
 6UT  C3   C1   N4   108.23  3.000
 6UT  C17  C1   N4   111.47  3.000
 6UT  H4   N2   H3   117.30  3.000
 6UT  H4   N2   C2   121.96  3.000
 6UT  H3   N2   C2   118.34  3.000
 6UT  C6   C5   N7   130.58  3.000
 6UT  N7   C5   C4   110.68  3.000
 6UT  C6   C5   C4   118.74  3.000
 6UT  H5   N1   C6   115.59  3.000
 6UT  H5   N1   C2   118.31  3.000
 6UT  C6   N1   C2   126.10  3.000
 6UT  N9   C4   C5   105.36  3.000
 6UT  N9   C4   N3   126.21  3.000
 6UT  C5   C4   N3   128.43  3.000
 6UT  H6   N4   P1   118.59  3.000
 6UT  H6   N4   C1   115.72  3.000
 6UT  P1   N4   C1   123.12  3.000
 6UT  H8   C3   H7   106.90  3.000
 6UT  H8   C3   C7   109.86  3.000
 6UT  H7   C3   C7   110.78  3.000
 6UT  H8   C3   C1   108.34  3.000
 6UT  H7   C3   C1   107.75  3.000
 6UT  C7   C3   C1   112.99  3.000
 6UT  N18  C17  O19  122.97  3.000
 6UT  N18  C17  C1   115.07  3.000
 6UT  O19  C17  C1   121.86  3.000
 6UT  H9   N18  C11  118.14  3.000
 6UT  H9   N18  C17  119.02  3.000
 6UT  C11  N18  C17  122.44  3.000
 6UT  C9   C7   C12  106.16  3.000
 6UT  C9   C7   C3   127.17  3.000
 6UT  C12  C7   C3   126.59  3.000
 6UT  H10  C12  N11  120.69  3.000
 6UT  H10  C12  C7   129.15  3.000
 6UT  N11  C12  C7   110.16  3.000
 6UT  H11  N11  C10  125.73  3.000
 6UT  H11  N11  C12  124.93  3.000
 6UT  C10  N11  C12  109.34  3.000
 6UT  C9   C10  C16  122.13  3.000
 6UT  C16  C10  N11  130.54  3.000
 6UT  C9   C10  N11  107.33  3.000
 6UT  H12  C16  C15  121.19  3.000
 6UT  H12  C16  C10  121.34  3.000
 6UT  C15  C16  C10  117.47  3.000
 6UT  H13  C15  C14  119.30  3.000
 6UT  H13  C15  C16  119.37  3.000
 6UT  C14  C15  C16  121.33  3.000
 6UT  H14  C14  C13  119.73  3.000
 6UT  H14  C14  C15  119.26  3.000
 6UT  C13  C14  C15  121.01  3.000
 6UT  H15  C13  C9   120.62  3.000
 6UT  H15  C13  C14  120.43  3.000
 6UT  C9   C13  C14  118.95  3.000
 6UT  C13  C9   C10  119.10  3.000
 6UT  C13  C9   C7   133.89  3.000
 6UT  C10  C9   C7   107.01  3.000
 6UT  O5'  P1   N4   106.75  3.000
 6UT  N4   P1   O2   112.22  3.000
 6UT  O5'  P1   O2   114.95  3.000
 6UT  N4   P1   O3   104.41  3.000
 6UT  O2   P1   O3   117.28  3.000
 6UT  O5'  P1   O3    99.86  3.000
 6UT  C5'  O5'  P1   118.44  3.000
 6UT  H17  C5'  H16  107.78  3.000
 6UT  H17  C5'  C4'  109.54  3.000
 6UT  H16  C5'  C4'  110.52  3.000
 6UT  H17  C5'  O5'  108.88  3.000
 6UT  H16  C5'  O5'  111.27  3.000
 6UT  C4'  C5'  O5'  108.81  3.000
 6UT  H18  C4'  C3'  110.58  3.000
 6UT  H18  C4'  O4'  108.78  3.000
 6UT  C3'  C4'  O4'  105.65  3.000
 6UT  H18  C4'  C5'  109.07  3.000
 6UT  C3'  C4'  C5'  115.00  3.000
 6UT  O4'  C4'  C5'  107.51  3.000
 6UT  C1'  O4'  C4'  110.51  3.000
 6UT  H19  C3'  C2'  112.19  3.000
 6UT  H19  C3'  O3'  111.45  3.000
 6UT  C2'  C3'  O3'  107.86  3.000
 6UT  H19  C3'  C4'  112.11  3.000
 6UT  O3'  C3'  C4'  111.88  3.000
 6UT  C2'  C3'  C4'  100.85  3.000
 6UT  H20  O3'  C3'  108.35  3.000
 6UT  H21  C2'  C1'  110.43  3.000
 6UT  H21  C2'  O2'  111.51  3.000
 6UT  C1'  C2'  O2'  109.22  3.000
 6UT  H21  C2'  C3'  107.63  3.000
 6UT  O2'  C2'  C3'  116.66  3.000
 6UT  C1'  C2'  C3'  100.87  3.000
 6UT  H22  O2'  C2'  108.97  3.000
 6UT  H23  C1'  N9   106.02  3.000
 6UT  H23  C1'  C2'  109.70  3.000
 6UT  N9   C1'  C2'  114.45  3.000
 6UT  H23  C1'  O4'  110.72  3.000
 6UT  C2'  C1'  O4'  105.97  3.000
 6UT  N9   C1'  O4'  110.03  3.000
 6UT  C8   N9   C1'  128.12  3.000
 6UT  C1'  N9   C4   125.46  3.000
 6UT  C8   N9   C4   106.27  3.000
 6UT  H24  C8   N7   124.86  3.000
 6UT  H24  C8   N9   122.32  3.000
 6UT  N7   C8   N9   112.82  3.000
 6UT  C8   N7   C5   104.87  3.000
 6UT  O6   C6   N1   120.58  3.000
 6UT  N1   C6   C5   110.57  3.000
 6UT  O6   C6   C5   128.85  3.000
 6UT  H27  C11  H26  108.34  3.000
 6UT  H27  C11  H25  108.45  3.000
 6UT  H26  C11  H25  108.45  3.000
 6UT  H27  C11  N18  111.33  3.000
 6UT  H26  C11  N18  111.71  3.000
 6UT  H25  C11  N18  108.48  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
 6UT  CONST_01  N9   C8   N7   C5      0.00   0.0  0
 6UT  CONST_02  C8   N9   C4   C5      0.00   0.0  0
 6UT  CONST_03  C8   N7   C5   C4      0.00   0.0  0
 6UT  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 6UT  CONST_05  C10  N11  C12  C7      0.00   0.0  0
 6UT  CONST_06  N11  C10  C9   C7      0.00   0.0  0
 6UT  CONST_07  C16  C10  C9   C7    180.00   0.0  0
 6UT  CONST_08  C14  C13  C9   C7    180.00   0.0  0
 6UT  CONST_09  C9   C10  N11  C12     0.00   0.0  0
 6UT  CONST_10  C16  C10  N11  C12   180.00   0.0  0
 6UT  CONST_11  C10  C9   C7   C12     0.00   0.0  0
 6UT  CONST_12  C13  C9   C7   C12   180.00   0.0  0
 6UT  CONST_13  C9   C7   C12  N11     0.00   0.0  0
 6UT  CONST_14  C13  C9   C10  N11   180.00   0.0  0
 6UT  CONST_15  C15  C16  C10  N11   180.00   0.0  0
 6UT  CONST_16  C14  C13  C9   C10     0.00   0.0  0
 6UT  CONST_17  C14  C15  C16  C10     0.00   0.0  0
 6UT  CONST_18  C13  C9   C10  C16     0.00   0.0  0
 6UT  CONST_19  C13  C14  C15  C16     0.00   0.0  0
 6UT  CONST_20  C9   C10  C16  C15     0.00   0.0  0
 6UT  CONST_21  C9   C13  C14  C15     0.00   0.0  0
 6UT  CONST_22  N7   C5   C4   N9      0.00   0.0  0
 6UT  CONST_23  C1'  N9   C4   N3      0.00   0.0  0
 6UT  CONST_24  C1'  N9   C4   C5    180.00   0.0  0
 6UT  CONST_25  N7   C8   N9   C1'   180.00   0.0  0
 6UT  CONST_26  C6   N1   C2   N3      0.00   0.0  0
 6UT  CONST_27  C5   C6   N1   C2      0.00   0.0  0
 6UT  CONST_28  C4   N3   C2   N1      0.00   0.0  0
 6UT  CONST_29  N11  C12  C7   C3    180.00   0.0  0
 6UT  CONST_30  C10  C9   C7   C3    180.00   0.0  0
 6UT  CONST_31  C13  C9   C7   C3      0.00   0.0  0
 6UT  CONST_32  O6   C6   N1   C2    180.00   0.0  0
 6UT  CONST_33  C6   N1   C2   N2    180.00   0.0  0
 6UT  CONST_34  C4   N3   C2   N2    180.00   0.0  0
 6UT  CONST_35  H24  C8   N7   C5    180.00   0.0  0
 6UT  CONST_36  H11  N11  C12  C7    180.00   0.0  0
 6UT  CONST_37  H15  C13  C9   C7      0.00   0.0  0
 6UT  CONST_38  H12  C16  C10  N11     0.00   0.0  0
 6UT  CONST_39  H10  C12  N11  C10   180.00   0.0  0
 6UT  CONST_40  H13  C15  C16  C10   180.00   0.0  0
 6UT  CONST_41  H14  C14  C15  C16   180.00   0.0  0
 6UT  CONST_42  H5   N1   C2   N3    180.00   0.0  0
 6UT  CONST_43  H3   N2   C2   N3      0.00   0.0  0
 6UT  CONST_44  H4   N2   C2   N3    180.00   0.0  0
 6UT  CONST_45  C11  N18  C17  C1    180.00   0.0  0
 6UT  CONST_46  C11  N18  C17  O19     0.00   0.0  0
 6UT  CONST_47  H9   N18  C17  C1      0.00   0.0  0
 6UT  Var_01    C12  C7   C3   C1   -105.55  30.0  2
 6UT  Var_02    C4'  C5'  O5'  P1    136.47  30.0  2
 6UT  Var_03    C1   N4   P1   O3   -115.66  30.0  3
 6UT  Var_04    H25  C11  N18  C17   178.00  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
 6UT  chir_01  C1   C17  N4   C3   negativ
 6UT  chir_03  C4'  O4'  C3'  C5'  negativ
 6UT  chir_04  C3'  O3'  C4'  C2'  positiv
 6UT  chir_05  C2'  O2'  C3'  C1'  positiv
 6UT  chir_06  C1'  O4'  N9   C2'  negativ
 6UT  chir_07  P1   O2   N4   O3   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
 6UT  plan-1  N3   0.020
 6UT  plan-1  C2   0.020
 6UT  plan-1  N2   0.020
 6UT  plan-1  C5   0.020
 6UT  plan-1  N1   0.020
 6UT  plan-1  C4   0.020
 6UT  plan-1  C1'  0.020
 6UT  plan-1  N9   0.020
 6UT  plan-1  C8   0.020
 6UT  plan-1  N7   0.020
 6UT  plan-1  C6   0.020
 6UT  plan-1  O6   0.020
 6UT  plan-1  H3   0.020
 6UT  plan-1  H4   0.020
 6UT  plan-1  H5   0.020
 6UT  plan-1  H24  0.020
 6UT  plan-2  C3   0.020
 6UT  plan-2  C7   0.020
 6UT  plan-2  C12  0.020
 6UT  plan-2  N11  0.020
 6UT  plan-2  C10  0.020
 6UT  plan-2  C16  0.020
 6UT  plan-2  C15  0.020
 6UT  plan-2  C14  0.020
 6UT  plan-2  C13  0.020
 6UT  plan-2  C9   0.020
 6UT  plan-2  H10  0.020
 6UT  plan-2  H11  0.020
 6UT  plan-2  H12  0.020
 6UT  plan-2  H13  0.020
 6UT  plan-2  H14  0.020
 6UT  plan-2  H15  0.020
 6UT  plan-3  C1   0.020
 6UT  plan-3  C17  0.020
 6UT  plan-3  N18  0.020
 6UT  plan-3  C11  0.020
 6UT  plan-3  H9   0.020
 6UT  plan-3  O19  0.020

