# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 19:23:10 2021
#   Inital geometry file: a 170 line input string
#   Ligand name: 5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
#
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
 U87  U87  5'-([(3S)-3-amino-3-carboxypropyl]{3-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosine  ligand  75  41  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U87
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
 U87  C    C   C     0   0.523   -5.9837  -19.2326  -74.3654
 U87  N    N   NH2   0  -0.780   -4.3799  -17.3488  -74.1575
 U87  O    O   OH1   0  -0.592   -7.2384  -19.5926  -74.1115
 U87  N1   N   N     0  -0.474   -1.3006  -14.1340  -85.1757
 U87  O1   O   O     0  -0.437   -5.1287  -20.0135  -74.6995
 U87  C2   C   CR16  0   0.045   -0.9909  -13.6565  -83.9733
 U87  C4   C   CR56  0   0.491   -2.7435  -14.5429  -82.9931
 U87  C5   C   CR56  0  -0.012   -3.1926  -15.1094  -84.1754
 U87  C6   C   CR6   0   0.459   -2.4068  -14.8729  -85.3183
 U87  C8   C   CR15  0   0.109   -4.5954  -15.6696  -82.7009
 U87  C11  C   CH2   0  -0.330   -8.0684  -16.4518  -77.8789
 U87  C12  C   CH2   0  -0.489   -8.5861  -17.7894  -78.4513
 U87  C13  C   CH2   0  -0.446   -9.3705  -18.6402  -77.4527
 U87  CA   C   CH1   0  -0.227   -5.7708  -17.7343  -74.1926
 U87  CB   C   CH2   0  -0.442   -6.5348  -16.9558  -75.2743
 U87  CG   C   CH2   0  -0.300   -6.1069  -17.2951  -76.6984
 U87  ND   N   NT    0  -0.411   -6.6310  -16.3534  -77.6724
 U87  C1'  C   CH1   0   0.206   -3.6351  -14.5663  -80.6508
 U87  C14  C   CH1   0  -0.335  -10.7417  -18.0607  -77.0716
 U87  C15  C   CH2   0  -0.302  -11.6496  -17.9783  -78.3039
 U87  C16  C   CH2   0  -0.360  -13.5392  -18.9985  -77.2606
 U87  C17  C   CR6   0   0.077  -12.6853  -19.3607  -76.0657
 U87  C18  C   CR6   0   0.139  -11.3837  -18.8645  -75.9570
 U87  C19  C   CR16  0  -0.310  -10.6656  -19.1157  -74.7894
 U87  C2'  C   CH1   0  -0.011   -4.7935  -13.6715  -80.2125
 U87  C20  C   CR16  0  -0.230  -11.1836  -19.8856  -73.7662
 U87  C21  C   CR6   0  -0.016  -12.4506  -20.4294  -73.8998
 U87  C22  C   CR6   0  -0.053  -13.1912  -20.1635  -75.0428
 U87  C3'  C   CH1   0  -0.037   -4.8848  -14.0131  -78.7266
 U87  C4'  C   CH1   0   0.003   -4.6061  -15.5165  -78.7599
 U87  C5'  C   CH2   0  -0.328   -5.8721  -16.3571  -78.9073
 U87  N10  N   NH1   0  -0.577  -13.0576  -17.8532  -77.9956
 U87  N3   N   N     0  -0.456   -1.6468  -13.8059  -82.8356
 U87  N6   N   NH2   0  -0.816   -2.7264  -15.3438  -86.5246
 U87  N7   N   N     0  -0.450   -4.3520  -15.8126  -83.9692
 U87  N9   N   NR5   0  -0.538   -3.6605  -14.9097  -82.0503
 U87  O3'  O   OH1   0  -0.669   -3.8831  -13.2910  -78.0579
 U87  O4   O   O2    0  -0.498   -3.7490  -15.7329  -79.8873
 U87  CL1  CL  CL    0  -0.105  -13.0907  -21.4142  -72.6372
 U87  CL2  CL  CL    0  -0.101  -14.7749  -20.8394  -75.1995
 U87  H1   H   HNH2  0   0.357   -3.9300  -17.7404  -73.3401
 U87  H2   H   HNH2  0   0.347   -3.8779  -17.7223  -74.9530
 U87  H4   H   HOH1  0   0.481   -7.3498  -20.5443  -74.2583
 U87  H5   H   HCR6  0   0.252   -0.0807  -13.0684  -83.9259
 U87  H6   H   HCR5  0   0.297   -5.4364  -16.1045  -82.1820
 U87  H7   H   HCH2  0   0.246   -8.3545  -15.6295  -78.5377
 U87  H8   H   HCH2  0   0.239   -8.5591  -16.2418  -76.9243
 U87  H9   H   HCH2  0   0.246   -9.1954  -17.6000  -79.3374
 U87  H10  H   HCH2  0   0.247   -7.7414  -18.3819  -78.8147
 U87  H11  H   HCH2  0   0.236   -9.5245  -19.6419  -77.8660
 U87  H12  H   HCH2  0   0.228   -8.7611  -18.7766  -76.5570
 U87  H13  H   HCH1  0   0.287   -6.2167  -17.4573  -73.2328
 U87  H14  H   HCH2  0   0.251   -6.3541  -15.8940  -75.0978
 U87  H15  H   HCH2  0   0.239   -7.6058  -17.1206  -75.1427
 U87  H16  H   HCH2  0   0.214   -6.3832  -18.3329  -76.9481
 U87  H17  H   HCH2  0   0.237   -5.0170  -17.2618  -76.7558
 U87  H19  H   HCH1  0   0.260   -2.6796  -14.0585  -80.4800
 U87  H20  H   HCH1  0   0.254  -10.5991  -17.0416  -76.6882
 U87  H21  H   HCH2  0   0.226  -11.5212  -18.8797  -78.9144
 U87  H22  H   HCH2  0   0.247  -11.3509  -17.1358  -78.9288
 U87  H23  H   HCH2  0   0.257  -14.5601  -18.7939  -76.9348
 U87  H24  H   HCH2  0   0.252  -13.6008  -19.8574  -77.9380
 U87  H27  H   HCR6  0   0.262   -9.6724  -18.7063  -74.6630
 U87  H29  H   HCH1  0   0.239   -5.7171  -14.0203  -80.6973
 U87  H30  H   HCR6  0   0.283  -10.6056  -20.0705  -72.8712
 U87  H32  H   HCH1  0   0.253   -5.8789  -13.8101  -78.3109
 U87  H33  H   HCH1  0   0.246   -4.0625  -15.8238  -77.8609
 U87  H34  H   HCH2  0   0.237   -6.4925  -15.9285  -79.7000
 U87  H35  H   HCH2  0   0.232   -5.5940  -17.3671  -79.2430
 U87  H36  H   HNH1  0   0.349  -13.2152  -17.0126  -77.4526
 U87  H38  H   HNH2  0   0.403   -2.1098  -15.1949  -87.3045
 U87  H39  H   HNH2  0   0.411   -3.5200  -15.9465  -86.6524
 U87  H41  H   HOH1  0   0.454   -3.9135  -13.5237  -77.1246
 U87  O2'  O   OH1   0  -0.653   -4.5140  -12.3493  -80.5411
 U87  H40  H   HOH1  0   0.463   -5.2833  -11.8092  -80.3352

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
 U87  N6   C6   single    1.334  0.020  1.334
 U87  C6   N1   aromatic  1.338  0.020  1.338
 U87  C6   C5   aromatic  1.407  0.020  1.407
 U87  N1   C2   aromatic  1.330  0.020  1.330
 U87  N7   C5   aromatic  1.372  0.020  1.372
 U87  N7   C8   aromatic  1.299  0.020  1.299
 U87  C5   C4   aromatic  1.386  0.020  1.386
 U87  C2   N3   aromatic  1.322  0.020  1.322
 U87  C8   N9   aromatic  1.369  0.020  1.369
 U87  C4   N3   aromatic  1.331  0.020  1.331
 U87  C4   N9   aromatic  1.365  0.020  1.365
 U87  N9   C1'  single    1.441  0.020  1.441
 U87  C1'  O4   single    1.399  0.020  1.399
 U87  C1'  C2'  single    1.528  0.020  1.528
 U87  O4   C4'  single    1.433  0.020  1.433
 U87  C2'  O2'  single    1.391  0.020  1.391
 U87  C2'  C3'  single    1.527  0.020  1.527
 U87  C4'  C3'  single    1.529  0.020  1.529
 U87  C4'  C5'  single    1.527  0.020  1.527
 U87  C3'  O3'  single    1.404  0.020  1.404
 U87  C5'  ND   single    1.449  0.020  1.449
 U87  C15  N10  single    1.447  0.020  1.447
 U87  C15  C14  single    1.533  0.020  1.533
 U87  N10  C16  single    1.444  0.020  1.444
 U87  C12  C11  single    1.544  0.020  1.544
 U87  C12  C13  single    1.529  0.020  1.529
 U87  C16  C17  single    1.513  0.020  1.513
 U87  ND   C11  single    1.455  0.020  1.455
 U87  ND   CG   single    1.453  0.020  1.453
 U87  C13  C14  single    1.537  0.020  1.537
 U87  C14  C18  single    1.517  0.020  1.517
 U87  CG   CB   single    1.525  0.020  1.525
 U87  C17  C18  aromatic  1.397  0.020  1.397
 U87  C17  C22  aromatic  1.395  0.020  1.395
 U87  C18  C19  aromatic  1.394  0.020  1.394
 U87  CL2  C22  single    1.729  0.020  1.729
 U87  CB   CA   single    1.536  0.020  1.536
 U87  C22  C21  aromatic  1.388  0.020  1.388
 U87  C19  C20  aromatic  1.381  0.020  1.381
 U87  N    CA   single    1.444  0.020  1.444
 U87  CA   C    single    1.523  0.020  1.523
 U87  C21  C20  aromatic  1.385  0.020  1.385
 U87  C21  CL1  single    1.724  0.020  1.724
 U87  C    O1   double    1.205  0.020  1.205
 U87  C    O    single    1.330  0.020  1.330
 U87  N    H1   single    0.890  0.020  1.040
 U87  N    H2   single    0.890  0.020  1.040
 U87  O    H4   single    0.850  0.020  0.980
 U87  C2   H5   single    0.930  0.020  1.080
 U87  C8   H6   single    0.930  0.020  1.080
 U87  C11  H7   single    0.970  0.020  1.090
 U87  C11  H8   single    0.970  0.020  1.090
 U87  C12  H9   single    0.970  0.020  1.090
 U87  C12  H10  single    0.970  0.020  1.090
 U87  C13  H11  single    0.970  0.020  1.090
 U87  C13  H12  single    0.970  0.020  1.090
 U87  CA   H13  single    0.970  0.020  1.090
 U87  CB   H14  single    0.970  0.020  1.090
 U87  CB   H15  single    0.970  0.020  1.090
 U87  CG   H16  single    0.970  0.020  1.090
 U87  CG   H17  single    0.970  0.020  1.090
 U87  C1'  H19  single    0.970  0.020  1.090
 U87  C14  H20  single    0.970  0.020  1.090
 U87  C15  H21  single    0.970  0.020  1.090
 U87  C15  H22  single    0.970  0.020  1.090
 U87  C16  H23  single    0.970  0.020  1.090
 U87  C16  H24  single    0.970  0.020  1.090
 U87  C19  H27  single    0.930  0.020  1.080
 U87  C2'  H29  single    0.970  0.020  1.090
 U87  C20  H30  single    0.930  0.020  1.080
 U87  C3'  H32  single    0.970  0.020  1.090
 U87  C4'  H33  single    0.970  0.020  1.090
 U87  C5'  H34  single    0.970  0.020  1.090
 U87  C5'  H35  single    0.970  0.020  1.090
 U87  N10  H36  single    0.890  0.020  1.040
 U87  N6   H38  single    0.860  0.020  1.020
 U87  N6   H39  single    0.860  0.020  1.020
 U87  O2'  H40  single    0.850  0.020  0.980
 U87  O3'  H41  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
 U87  CA   C    O1   124.73  3.000
 U87  O1   C    O    123.15  3.000
 U87  CA   C    O    112.12  3.000
 U87  H2   N    H1   105.76  3.000
 U87  H2   N    CA   111.11  3.000
 U87  H1   N    CA   110.16  3.000
 U87  H4   O    C    110.20  3.000
 U87  C6   N1   C2   119.15  3.000
 U87  H5   C2   N3   116.11  3.000
 U87  H5   C2   N1   115.43  3.000
 U87  N3   C2   N1   128.46  3.000
 U87  N9   C4   N3   128.36  3.000
 U87  N9   C4   C5   105.17  3.000
 U87  N3   C4   C5   126.47  3.000
 U87  N7   C5   C6   132.88  3.000
 U87  N7   C5   C4   110.81  3.000
 U87  C6   C5   C4   116.32  3.000
 U87  N6   C6   C5   122.79  3.000
 U87  C5   C6   N1   117.90  3.000
 U87  N6   C6   N1   119.31  3.000
 U87  H6   C8   N9   121.80  3.000
 U87  H6   C8   N7   124.80  3.000
 U87  N9   C8   N7   113.39  3.000
 U87  H8   C11  H7   105.34  3.000
 U87  H8   C11  ND   107.83  3.000
 U87  H7   C11  ND   107.07  3.000
 U87  H8   C11  C12  109.84  3.000
 U87  H7   C11  C12  109.93  3.000
 U87  ND   C11  C12  116.25  3.000
 U87  H10  C12  H9   104.79  3.000
 U87  H10  C12  C13  108.16  3.000
 U87  H9   C12  C13  109.90  3.000
 U87  H10  C12  C11  109.47  3.000
 U87  H9   C12  C11  109.73  3.000
 U87  C13  C12  C11  114.33  3.000
 U87  H12  C13  H11  105.90  3.000
 U87  H12  C13  C14  109.98  3.000
 U87  H11  C13  C14  108.26  3.000
 U87  H12  C13  C12  108.60  3.000
 U87  H11  C13  C12  109.57  3.000
 U87  C14  C13  C12  114.21  3.000
 U87  H13  CA   CB   106.66  3.000
 U87  H13  CA   N    107.68  3.000
 U87  CB   CA   N    111.16  3.000
 U87  H13  CA   C    106.96  3.000
 U87  N    CA   C    113.58  3.000
 U87  CB   CA   C    110.43  3.000
 U87  H15  CB   H14  106.85  3.000
 U87  H15  CB   CG   110.75  3.000
 U87  H14  CB   CG   108.72  3.000
 U87  H15  CB   CA   109.06  3.000
 U87  H14  CB   CA   107.27  3.000
 U87  CG   CB   CA   113.90  3.000
 U87  H17  CG   H16  105.48  3.000
 U87  H17  CG   ND   107.77  3.000
 U87  H16  CG   ND   111.59  3.000
 U87  H17  CG   CB   108.80  3.000
 U87  H16  CG   CB   110.52  3.000
 U87  ND   CG   CB   112.37  3.000
 U87  C5'  ND   CG   112.38  3.000
 U87  CG   ND   C11  114.05  3.000
 U87  C5'  ND   C11  113.33  3.000
 U87  H19  C1'  O4   111.87  3.000
 U87  H19  C1'  N9   106.10  3.000
 U87  O4   C1'  N9   109.26  3.000
 U87  H19  C1'  C2'  110.18  3.000
 U87  O4   C1'  C2'  105.67  3.000
 U87  N9   C1'  C2'  113.87  3.000
 U87  H20  C14  C18  106.88  3.000
 U87  H20  C14  C15  107.92  3.000
 U87  C18  C14  C15  111.62  3.000
 U87  H20  C14  C13  108.70  3.000
 U87  C18  C14  C13  111.10  3.000
 U87  C15  C14  C13  110.45  3.000
 U87  H22  C15  H21  106.49  3.000
 U87  H22  C15  N10  108.77  3.000
 U87  H21  C15  N10  107.69  3.000
 U87  H22  C15  C14  109.87  3.000
 U87  H21  C15  C14  109.52  3.000
 U87  N10  C15  C14  114.19  3.000
 U87  H24  C16  H23  106.20  3.000
 U87  H24  C16  N10  109.02  3.000
 U87  H23  C16  N10  108.38  3.000
 U87  H24  C16  C17  109.42  3.000
 U87  H23  C16  C17  109.71  3.000
 U87  N10  C16  C17  113.82  3.000
 U87  C22  C17  C18  119.02  3.000
 U87  C22  C17  C16  120.81  3.000
 U87  C18  C17  C16  120.15  3.000
 U87  C19  C18  C17  118.76  3.000
 U87  C19  C18  C14  119.55  3.000
 U87  C17  C18  C14  121.69  3.000
 U87  H27  C19  C20  117.95  3.000
 U87  H27  C19  C18  120.18  3.000
 U87  C20  C19  C18  121.87  3.000
 U87  H29  C2'  O2'  111.48  3.000
 U87  H29  C2'  C3'  107.92  3.000
 U87  O2'  C2'  C3'  117.03  3.000
 U87  H29  C2'  C1'  108.93  3.000
 U87  C3'  C2'  C1'  101.15  3.000
 U87  O2'  C2'  C1'  109.67  3.000
 U87  H30  C20  C21  120.10  3.000
 U87  H30  C20  C19  120.53  3.000
 U87  C21  C20  C19  119.36  3.000
 U87  CL1  C21  C22  120.95  3.000
 U87  CL1  C21  C20  119.55  3.000
 U87  C22  C21  C20  119.50  3.000
 U87  CL2  C22  C21  119.25  3.000
 U87  C21  C22  C17  121.37  3.000
 U87  CL2  C22  C17  119.38  3.000
 U87  H32  C3'  O3'  111.77  3.000
 U87  H32  C3'  C4'  110.82  3.000
 U87  O3'  C3'  C4'  112.70  3.000
 U87  H32  C3'  C2'  112.43  3.000
 U87  O3'  C3'  C2'  107.79  3.000
 U87  C4'  C3'  C2'  100.83  3.000
 U87  H33  C4'  O4   107.87  3.000
 U87  H33  C4'  C5'  109.67  3.000
 U87  O4   C4'  C5'  109.69  3.000
 U87  H33  C4'  C3'  110.40  3.000
 U87  C5'  C4'  C3'  113.09  3.000
 U87  O4   C4'  C3'  105.94  3.000
 U87  H35  C5'  H34  106.37  3.000
 U87  H35  C5'  C4'  108.98  3.000
 U87  H34  C5'  C4'  108.94  3.000
 U87  H35  C5'  ND   113.25  3.000
 U87  H34  C5'  ND   108.63  3.000
 U87  C4'  C5'  ND   110.52  3.000
 U87  H36  N10  C16  109.48  3.000
 U87  H36  N10  C15  109.72  3.000
 U87  C16  N10  C15  111.38  3.000
 U87  C4   N3   C2   111.70  3.000
 U87  H39  N6   H38  118.34  3.000
 U87  H39  N6   C6   121.07  3.000
 U87  H38  N6   C6   120.16  3.000
 U87  C8   N7   C5   104.40  3.000
 U87  C1'  N9   C8   127.28  3.000
 U87  C1'  N9   C4   126.48  3.000
 U87  C8   N9   C4   106.23  3.000
 U87  H41  O3'  C3'  108.35  3.000
 U87  C4'  O4   C1'  110.63  3.000
 U87  H40  O2'  C2'  108.80  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
 U87  CONST_01  N7   C5   C6   N1    180.00   0.0  0
 U87  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 U87  CONST_03  C4   N3   C2   N1      0.00   0.0  0
 U87  CONST_04  C5   C6   N1   C2      0.00   0.0  0
 U87  CONST_05  C5   C4   N3   C2      0.00   0.0  0
 U87  CONST_06  N9   C4   N3   C2    180.00   0.0  0
 U87  CONST_07  C8   N7   C5   C4      0.00   0.0  0
 U87  CONST_08  N7   C8   N9   C4      0.00   0.0  0
 U87  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 U87  CONST_10  C8   N9   C4   C5      0.00   0.0  0
 U87  CONST_11  N3   C2   N1   C6      0.00   0.0  0
 U87  CONST_12  C8   N7   C5   C6    180.00   0.0  0
 U87  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 U87  CONST_14  N9   C4   C5   C6    180.00   0.0  0
 U87  CONST_15  N3   C4   N9   C8    180.00   0.0  0
 U87  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 U87  CONST_17  C20  C21  C22  C17     0.00   0.0  0
 U87  CONST_18  C21  C22  C17  C18     0.00   0.0  0
 U87  CONST_19  C21  C20  C19  C18     0.00   0.0  0
 U87  CONST_20  C22  C17  C18  C19     0.00   0.0  0
 U87  CONST_21  C22  C21  C20  C19     0.00   0.0  0
 U87  CONST_22  N7   C5   C4   N3    180.00   0.0  0
 U87  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 U87  CONST_24  C1'  N9   C4   C5    180.00   0.0  0
 U87  CONST_25  N7   C8   N9   C1'   180.00   0.0  0
 U87  CONST_26  N3   C4   N9   C1'     0.00   0.0  0
 U87  CONST_27  N6   C6   N1   C2    180.00   0.0  0
 U87  CONST_28  N6   C6   C5   C4    180.00   0.0  0
 U87  CONST_29  CL2  C22  C17  C16     0.00   0.0  0
 U87  CONST_30  CL1  C21  C22  C17   180.00   0.0  0
 U87  CONST_31  CL2  C22  C17  C18   180.00   0.0  0
 U87  CONST_32  CL1  C21  C20  C19   180.00   0.0  0
 U87  CONST_33  CL2  C22  C21  C20   180.00   0.0  0
 U87  CONST_34  N7   C5   C6   N6      0.00   0.0  0
 U87  CONST_35  H5   C2   N3   C4    180.00   0.0  0
 U87  CONST_36  H6   C8   N9   C4    180.00   0.0  0
 U87  CONST_37  H27  C19  C18  C14     0.00   0.0  0
 U87  CONST_38  H30  C20  C19  C18   180.00   0.0  0
 U87  CONST_39  H38  N6   C6   N1      0.00   0.0  0
 U87  CONST_40  H39  N6   C6   N1    180.00   0.0  0
 U87  CONST_41  H4   O    C    O1      0.00   0.0  0
 U87  Var_01    C16  N10  C15  C14   -61.62  30.0  1
 U87  Var_02    C17  C16  N10  C15    49.87  30.0  1
 U87  Var_03    N10  C16  C17  C18   -17.17  30.0  1
 U87  Var_04    C14  C13  C12  C11    69.69  30.0  3
 U87  Var_05    C4'  C5'  ND   C11   148.22  30.0  1
 U87  Var_06    CB   CG   ND   C11   -70.30  30.0  3
 U87  Var_07    C5'  ND   C11  C12    67.32  30.0  2
 U87  Var_08    ND   C11  C12  C13   109.26  30.0  3
 U87  Var_09    ND   CG   CB   CA   -167.66  30.0  1

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
 U87  chir_01  CA   CB   N    C    positiv
 U87  chir_02  C1'  N9   O4   C2'  positiv
 U87  chir_03  C14  C15  C13  C18  positiv
 U87  chir_04  C2'  C1'  O2'  C3'  positiv
 U87  chir_05  C3'  O3'  C4'  C2'  positiv
 U87  chir_06  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
 U87  plan-1  N1   0.020
 U87  plan-1  C2   0.020
 U87  plan-1  C4   0.020
 U87  plan-1  C5   0.020
 U87  plan-1  C6   0.020
 U87  plan-1  C8   0.020
 U87  plan-1  C1'  0.020
 U87  plan-1  N3   0.020
 U87  plan-1  N6   0.020
 U87  plan-1  N7   0.020
 U87  plan-1  N9   0.020
 U87  plan-1  H5   0.020
 U87  plan-1  H6   0.020
 U87  plan-2  C14  0.020
 U87  plan-2  C16  0.020
 U87  plan-2  C17  0.020
 U87  plan-2  C18  0.020
 U87  plan-2  C19  0.020
 U87  plan-2  C20  0.020
 U87  plan-2  C21  0.020
 U87  plan-2  C22  0.020
 U87  plan-2  CL1  0.020
 U87  plan-2  CL2  0.020
 U87  plan-2  H27  0.020
 U87  plan-2  H30  0.020
 U87  plan-3  C6   0.020
 U87  plan-3  N6   0.020
 U87  plan-3  H38  0.020
 U87  plan-3  H39  0.020
 U87  plan-4  C    0.020
 U87  plan-4  O    0.020
 U87  plan-4  O1   0.020
 U87  plan-4  CA   0.020
 U87  plan-4  H4   0.020

