# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 14:50:34 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: (2R,3R,4S,5S,6R)-4-acetamido-3,5-dihydroxy-6-methyloxan-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](NC(C)=O)[C@@H]1O
#
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
 87N  87N  "[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-acetamido-6-methyl-3,5-bis(oxidanyl)oxan-2-yl] [[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate"  ligand  67  38  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_87N
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
 87N  O3   O  O     0  -0.490  29.2559  -13.9687  31.1347
 87N  C3   C  C     0   0.517  30.3501  -13.4273  31.0878
 87N  C3M  C  CH3   0  -0.779  31.4507  -13.9425  30.1940
 87N  N3Q  N  NH1   0  -0.635  30.6710  -12.3442  31.8262
 87N  C3Q  C  CH1   0  -0.156  29.7963  -11.7360  32.7950
 87N  C4Q  C  CH1   0   0.057  30.4056  -11.7683  34.1962
 87N  O4Q  O  OH1   0  -0.659  30.5650  -13.1112  34.5704
 87N  C2Q  C  CH1   0   0.028  29.5083  -10.2861  32.4082
 87N  O2Q  O  OH1   0  -0.666  28.8766  -10.1750  31.1566
 87N  C1Q  C  CH1   0   0.242  28.6503   -9.6000  33.4630
 87N  O5Q  O  O2    0  -0.479  29.2114   -9.7078  34.7122
 87N  C5Q  C  CH1   0  -0.000  29.4906  -11.0303  35.1813
 87N  C6Q  C  CH3   0  -0.695  30.1127  -10.8778  36.5522
 87N  O3B  O  O2    0  -0.602  27.3472  -10.1963  33.4062
 87N  PB   P  P     0   1.502  26.0244   -9.5710  34.0423
 87N  O1B  O  OH1   0  -0.717  26.3014   -9.2530  35.5717
 87N  O2B  O  O     0  -0.665  24.8438  -10.3749  33.7006
 87N  O3A  O  O2    0  -0.713  26.0405   -8.0504  33.5086
 87N  PA   P  P     0   1.486  25.0457   -7.1823  32.5557
 87N  O1A  O  OH1   0  -0.716  23.6442   -7.1689  33.2923
 87N  O2A  O  O     0  -0.663  25.6932   -5.9009  32.2473
 87N  O5'  O  O2    0  -0.579  24.6691   -8.1517  31.3646
 87N  C5'  C  CH2   0  -0.217  25.6605   -8.6898  30.4763
 87N  C4'  C  CH1   0   0.014  25.1059   -9.9423  29.8507
 87N  O4'  O  O2    0  -0.486  24.1790   -9.5953  28.8381
 87N  C3'  C  CH1   0  -0.004  26.1749  -10.8042  29.1656
 87N  O3'  O  OH1   0  -0.680  26.7858  -11.7211  30.0216
 87N  C2'  C  CH2   0  -0.557  25.3463  -11.5125  28.1014
 87N  C1'  C  CH1   0   0.171  24.1790  -10.5628  27.8151
 87N  N1   N  NR6   0  -0.562  24.2674   -9.8800  26.5296
 87N  C2   C  CR6   0   0.730  23.2053   -9.9481  25.6541
 87N  O2   O  O     0  -0.475  22.1767  -10.5494  25.8839
 87N  N3   N  NR16  0  -0.736  23.4044   -9.2794  24.4740
 87N  C6   C  CR16  0   0.069  25.3931   -9.1611  26.2177
 87N  C5   C  CR6   0  -0.181  25.5830   -8.5147  25.0563
 87N  C5M  C  CH3   0  -0.707  26.8305   -7.7580  24.7390
 87N  C4   C  CR6   0   0.556  24.5189   -8.5649  24.0711
 87N  O4   O  O     0  -0.443  24.5550   -8.0407  22.9743
 87N  H1   H  HCH3  0   0.268  31.7913  -14.9086  30.5688
 87N  H2   H  HCH3  0   0.263  31.0595  -14.1039  29.1906
 87N  H3   H  HCH3  0   0.249  32.3115  -13.2798  30.1301
 87N  H4   H  HNH1  0   0.401  31.6072  -11.9745  31.7550
 87N  H5   H  HCH1  0   0.276  28.8650  -12.3079  32.7993
 87N  H6   H  HCH1  0   0.224  31.3729  -11.2434  34.1644
 87N  H7   H  HOH1  0   0.459  31.2947  -13.1811  35.1925
 87N  H8   H  HCH1  0   0.261  30.4571   -9.7332  32.3982
 87N  H9   H  HOH1  0   0.476  29.5462  -10.2247  30.4654
 87N  H10  H  HCH1  0   0.282  28.5736   -8.5321  33.2409
 87N  H11  H  HCH1  0   0.233  28.5552  -11.5976  35.2696
 87N  H12  H  HCH3  0   0.238  30.2950  -11.8535  37.0007
 87N  H13  H  HCH3  0   0.233  31.0630  -10.3436  36.4968
 87N  H14  H  HCH3  0   0.248  29.4477  -10.3322  37.2216
 87N  H15  H  HOH1  0   0.508  26.3557  -10.0301  36.1470
 87N  H16  H  HOH1  0   0.509  23.4896   -6.3910  33.8471
 87N  H17  H  HCH2  0   0.247  26.5773   -8.9350  31.0157
 87N  H18  H  HCH2  0   0.270  25.9080   -7.9525  29.7094
 87N  H19  H  HCH1  0   0.241  24.6257  -10.5529  30.6280
 87N  H20  H  HCH1  0   0.229  26.9236  -10.1507  28.6939
 87N  H21  H  HOH1  0   0.457  27.4896  -11.2685  30.5140
 87N  H22  H  HCH2  0   0.280  24.9523  -12.4389  28.5242
 87N  H23  H  HCH2  0   0.284  25.9104  -11.7745  27.2068
 87N  H24  H  HCH1  0   0.276  23.2325  -11.0993  27.8021
 87N  H25  H  HNR6  0   0.423  22.6346   -9.3297  23.8176
 87N  H26  H  HCR6  0   0.315  26.1622   -9.1373  26.9773
 87N  H27  H  HCH3  0   0.248  27.5411   -7.8218  25.5612
 87N  H28  H  HCH3  0   0.247  27.3168   -8.1521  23.8457
 87N  H29  H  HCH3  0   0.247  26.6235   -6.7031  24.5545

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
 87N  O4   C4   double  1.216  0.020  1.216
 87N  C4   N3   single  1.384  0.020  1.384
 87N  C4   C5   single  1.451  0.020  1.451
 87N  N3   C2   single  1.371  0.020  1.371
 87N  C5M  C5   single  1.493  0.020  1.493
 87N  C5   C6   double  1.343  0.020  1.343
 87N  C2   O2   double  1.213  0.020  1.213
 87N  C2   N1   single  1.378  0.020  1.378
 87N  C6   N1   single  1.372  0.020  1.372
 87N  N1   C1'  single  1.458  0.020  1.458
 87N  C2'  C1'  single  1.532  0.020  1.532
 87N  C2'  C3'  single  1.523  0.020  1.523
 87N  C1'  O4'  single  1.408  0.020  1.408
 87N  C3'  O3'  single  1.395  0.020  1.395
 87N  C3'  C4'  single  1.535  0.020  1.535
 87N  O4'  C4'  single  1.416  0.020  1.416
 87N  C4'  C5'  single  1.506  0.020  1.506
 87N  C5'  O5'  single  1.436  0.020  1.436
 87N  O5'  PA   single  1.581  0.020  1.581
 87N  C3M  C3   single  1.509  0.020  1.509
 87N  O2Q  C2Q  single  1.406  0.020  1.406
 87N  O2A  PA   double  1.468  0.020  1.468
 87N  PA   O3A  single  1.628  0.020  1.628
 87N  PA   O1A  single  1.583  0.020  1.583
 87N  C3   O3   double  1.222  0.020  1.222
 87N  C3   N3Q  single  1.350  0.020  1.350
 87N  O3A  PB   single  1.612  0.020  1.612
 87N  O2B  PB   double  1.469  0.020  1.469
 87N  C2Q  C1Q  single  1.523  0.020  1.523
 87N  C2Q  C3Q  single  1.528  0.020  1.528
 87N  N3Q  C3Q  single  1.440  0.020  1.440
 87N  PB   O3B  single  1.595  0.020  1.595
 87N  PB   O1B  single  1.587  0.020  1.587
 87N  O3B  C1Q  single  1.434  0.020  1.434
 87N  C1Q  O5Q  single  1.374  0.020  1.374
 87N  C3Q  C4Q  single  1.528  0.020  1.528
 87N  O5Q  C5Q  single  1.431  0.020  1.431
 87N  C4Q  C5Q  single  1.534  0.020  1.534
 87N  C4Q  O4Q  single  1.403  0.020  1.403
 87N  C5Q  C6Q  single  1.513  0.020  1.513
 87N  C3M  H1   single  0.970  0.020  1.090
 87N  C3M  H2   single  0.970  0.020  1.090
 87N  C3M  H3   single  0.970  0.020  1.090
 87N  N3Q  H4   single  0.860  0.020  1.020
 87N  C3Q  H5   single  0.970  0.020  1.090
 87N  C4Q  H6   single  0.970  0.020  1.090
 87N  O4Q  H7   single  0.850  0.020  0.980
 87N  C2Q  H8   single  0.970  0.020  1.090
 87N  O2Q  H9   single  0.850  0.020  0.980
 87N  C1Q  H10  single  0.970  0.020  1.090
 87N  C5Q  H11  single  0.970  0.020  1.090
 87N  C6Q  H12  single  0.970  0.020  1.090
 87N  C6Q  H13  single  0.970  0.020  1.090
 87N  C6Q  H14  single  0.970  0.020  1.090
 87N  O1B  H15  single  0.850  0.020  0.980
 87N  O1A  H16  single  0.850  0.020  0.980
 87N  C5'  H17  single  0.970  0.020  1.090
 87N  C5'  H18  single  0.970  0.020  1.090
 87N  C4'  H19  single  0.970  0.020  1.090
 87N  C3'  H20  single  0.970  0.020  1.090
 87N  O3'  H21  single  0.850  0.020  0.980
 87N  C2'  H22  single  0.970  0.020  1.090
 87N  C2'  H23  single  0.970  0.020  1.090
 87N  C1'  H24  single  0.970  0.020  1.090
 87N  N3   H25  single  0.860  0.020  1.020
 87N  C6   H26  single  0.930  0.020  1.080
 87N  C5M  H27  single  0.970  0.020  1.090
 87N  C5M  H28  single  0.970  0.020  1.090
 87N  C5M  H29  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
 87N  N3Q  C3   C3M  115.13  3.000
 87N  N3Q  C3   O3   123.20  3.000
 87N  C3M  C3   O3   121.66  3.000
 87N  H3   C3M  H2   108.68  3.000
 87N  H3   C3M  H1   108.21  3.000
 87N  H2   C3M  H1   107.31  3.000
 87N  H3   C3M  C3   113.83  3.000
 87N  H2   C3M  C3   109.54  3.000
 87N  H1   C3M  C3   109.07  3.000
 87N  H4   N3Q  C3Q  117.15  3.000
 87N  H4   N3Q  C3   118.43  3.000
 87N  C3Q  N3Q  C3   124.24  3.000
 87N  H5   C3Q  C2Q  109.69  3.000
 87N  H5   C3Q  C4Q  108.97  3.000
 87N  C2Q  C3Q  C4Q  109.11  3.000
 87N  H5   C3Q  N3Q  107.41  3.000
 87N  C4Q  C3Q  N3Q  111.45  3.000
 87N  C2Q  C3Q  N3Q  110.18  3.000
 87N  H6   C4Q  C5Q  108.26  3.000
 87N  H6   C4Q  O4Q  111.36  3.000
 87N  C5Q  C4Q  O4Q  110.91  3.000
 87N  H6   C4Q  C3Q  108.29  3.000
 87N  O4Q  C4Q  C3Q  108.06  3.000
 87N  C5Q  C4Q  C3Q  109.93  3.000
 87N  H7   O4Q  C4Q  109.17  3.000
 87N  H8   C2Q  C1Q  105.44  3.000
 87N  H8   C2Q  O2Q  109.89  3.000
 87N  C1Q  C2Q  O2Q  109.13  3.000
 87N  H8   C2Q  C3Q  108.49  3.000
 87N  C1Q  C2Q  C3Q  111.00  3.000
 87N  O2Q  C2Q  C3Q  112.64  3.000
 87N  H9   O2Q  C2Q  108.79  3.000
 87N  H10  C1Q  O3B  109.53  3.000
 87N  H10  C1Q  O5Q  106.86  3.000
 87N  O3B  C1Q  O5Q  111.99  3.000
 87N  H10  C1Q  C2Q  109.81  3.000
 87N  O5Q  C1Q  C2Q  111.37  3.000
 87N  O3B  C1Q  C2Q  107.29  3.000
 87N  C5Q  O5Q  C1Q  116.77  3.000
 87N  H11  C5Q  C6Q  109.24  3.000
 87N  H11  C5Q  O5Q  109.74  3.000
 87N  C6Q  C5Q  O5Q  106.51  3.000
 87N  H11  C5Q  C4Q  108.14  3.000
 87N  C6Q  C5Q  C4Q  112.65  3.000
 87N  O5Q  C5Q  C4Q  110.52  3.000
 87N  H14  C6Q  H13  108.50  3.000
 87N  H14  C6Q  H12  107.31  3.000
 87N  H13  C6Q  H12  108.27  3.000
 87N  H14  C6Q  C5Q  110.86  3.000
 87N  H13  C6Q  C5Q  111.18  3.000
 87N  H12  C6Q  C5Q  110.59  3.000
 87N  PB   O3B  C1Q  125.07  3.000
 87N  O3A  PB   O2B  116.58  3.000
 87N  O2B  PB   O1B  118.32  3.000
 87N  O3A  PB   O1B   97.38  3.000
 87N  O1B  PB   O3B  108.55  3.000
 87N  O2B  PB   O3B  111.05  3.000
 87N  O3A  PB   O3B  103.27  3.000
 87N  H15  O1B  PB   114.94  3.000
 87N  PA   O3A  PB   133.69  3.000
 87N  O5'  PA   O2A  118.80  3.000
 87N  O2A  PA   O1A  118.73  3.000
 87N  O5'  PA   O1A   98.32  3.000
 87N  O1A  PA   O3A  105.84  3.000
 87N  O2A  PA   O3A  108.59  3.000
 87N  O5'  PA   O3A  105.04  3.000
 87N  H16  O1A  PA   114.50  3.000
 87N  C5'  O5'  PA   122.09  3.000
 87N  H18  C5'  H17  107.96  3.000
 87N  H18  C5'  C4'  110.68  3.000
 87N  H17  C5'  C4'  109.13  3.000
 87N  H18  C5'  O5'  109.75  3.000
 87N  H17  C5'  O5'  111.01  3.000
 87N  C4'  C5'  O5'  108.32  3.000
 87N  H19  C4'  C3'  107.95  3.000
 87N  H19  C4'  O4'  110.85  3.000
 87N  C3'  C4'  O4'  105.92  3.000
 87N  H19  C4'  C5'  109.22  3.000
 87N  O4'  C4'  C5'  109.53  3.000
 87N  C3'  C4'  C5'  113.33  3.000
 87N  C1'  O4'  C4'  110.56  3.000
 87N  H20  C3'  C2'  110.30  3.000
 87N  H20  C3'  O3'  110.82  3.000
 87N  C2'  C3'  O3'  111.17  3.000
 87N  H20  C3'  C4'  109.39  3.000
 87N  O3'  C3'  C4'  113.59  3.000
 87N  C2'  C3'  C4'  101.19  3.000
 87N  H21  O3'  C3'  108.80  3.000
 87N  H23  C2'  H22  107.50  3.000
 87N  H23  C2'  C1'  112.96  3.000
 87N  H22  C2'  C1'  108.87  3.000
 87N  H23  C2'  C3'  113.81  3.000
 87N  H22  C2'  C3'  108.68  3.000
 87N  C1'  C2'  C3'  104.88  3.000
 87N  H24  C1'  N1   105.84  3.000
 87N  H24  C1'  C2'  111.07  3.000
 87N  N1   C1'  C2'  114.14  3.000
 87N  H24  C1'  O4'  110.33  3.000
 87N  C2'  C1'  O4'  106.87  3.000
 87N  N1   C1'  O4'  108.58  3.000
 87N  C6   N1   C2   120.93  3.000
 87N  C6   N1   C1'  119.71  3.000
 87N  C2   N1   C1'  119.36  3.000
 87N  N3   C2   O2   121.87  3.000
 87N  O2   C2   N1   123.88  3.000
 87N  N3   C2   N1   114.25  3.000
 87N  H25  N3   C4   116.68  3.000
 87N  H25  N3   C2   115.04  3.000
 87N  C4   N3   C2   128.28  3.000
 87N  H26  C6   C5   119.77  3.000
 87N  H26  C6   N1   115.82  3.000
 87N  C5   C6   N1   124.41  3.000
 87N  C4   C5   C5M  119.07  3.000
 87N  C5M  C5   C6   123.09  3.000
 87N  C4   C5   C6   117.84  3.000
 87N  H29  C5M  H28  107.19  3.000
 87N  H29  C5M  H27  107.96  3.000
 87N  H28  C5M  H27  107.84  3.000
 87N  H29  C5M  C5   111.56  3.000
 87N  H28  C5M  C5   111.31  3.000
 87N  H27  C5M  C5   110.81  3.000
 87N  O4   C4   C5   125.15  3.000
 87N  C5   C4   N3   114.25  3.000
 87N  O4   C4   N3   120.60  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
 87N  CONST_01  N3   C2   N1   C1'   180.00   0.0  0
 87N  CONST_02  C4   N3   C2   N1      0.00   0.0  0
 87N  CONST_03  C5   C4   N3   C2      0.00   0.0  0
 87N  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 87N  CONST_05  O2   C2   N1   C1'     0.00   0.0  0
 87N  CONST_06  O4   C4   N3   C2    180.00   0.0  0
 87N  CONST_07  C4   N3   C2   O2    180.00   0.0  0
 87N  CONST_08  C6   N1   C2   O2    180.00   0.0  0
 87N  CONST_09  H25  N3   C2   N1    180.00   0.0  0
 87N  CONST_10  H25  N3   C4   C5    180.00   0.0  0
 87N  CONST_11  H25  N3   C2   O2      0.00   0.0  0
 87N  CONST_12  H25  N3   C4   O4      0.00   0.0  0
 87N  CONST_13  C3Q  N3Q  C3   O3      0.00   0.0  0
 87N  CONST_14  C3Q  N3Q  C3   C3M   180.00   0.0  0
 87N  CONST_15  H4   N3Q  C3   O3    180.00   0.0  0
 87N  CONST_16  H4   N3Q  C3   C3M     0.00   0.0  0
 87N  Var_01    C5M  C5   C6   N1   -179.01  30.0  1
 87N  Var_02    C5M  C5   C4   N3   -179.31  30.0  1
 87N  Var_03    H26  C6   N1   C1'    -0.76  30.0  1
 87N  Var_04    H26  C6   N1   C2    178.09  30.0  1
 87N  Var_05    H26  C6   C5   C4   -179.49  30.0  1
 87N  Var_06    O4   C4   C5   C5M     0.63  30.0  1
 87N  Var_07    H27  C5M  C5   C6      0.76  30.0  3
 87N  Var_08    H28  C5M  C5   C6    120.75  30.0  3
 87N  Var_09    H29  C5M  C5   C6   -119.56  30.0  3
 87N  Var_10    H26  C6   C5   C5M     0.66  30.0  1
 87N  Var_11    H27  C5M  C5   C4   -179.09  30.0  3
 87N  Var_12    H28  C5M  C5   C4    -59.10  30.0  3
 87N  Var_13    H29  C5M  C5   C4     60.59  30.0  3
 87N  Var_14    O3A  PB   O3B  C1Q    49.24  30.0  1
 87N  Var_15    O2B  PB   O3B  C1Q   174.92  30.0  1
 87N  Var_16    O1B  PB   O3B  C1Q   -53.37  30.0  1
 87N  Var_17    C4'  C5'  O5'  PA    157.60  30.0  1
 87N  Var_18    PA   O3A  PB   O3B   117.38  30.0  2
 87N  Var_19    O5'  PA   O3A  PB    -43.01  30.0  1
 87N  Var_20    O2A  PA   O3A  PB   -171.09  30.0  1
 87N  Var_21    O1A  PA   O3A  PB     60.40  30.0  1
 87N  Var_22    PA   O3A  PB   O1B  -131.51  30.0  2
 87N  Var_23    PA   O3A  PB   O2B    -4.67  30.0  2
 87N  Var_24    C5'  O5'  PA   O3A   -60.94  30.0  2
 87N  Var_25    C5'  O5'  PA   O1A  -169.90  30.0  2
 87N  Var_26    C5'  O5'  PA   O2A    60.70  30.0  2
 87N  Var_27    H1   C3M  C3   O3    -68.29  30.0  3
 87N  Var_28    H2   C3M  C3   O3     48.88  30.0  3
 87N  Var_29    H3   C3M  C3   O3    170.76  30.0  3
 87N  Var_30    H1   C3M  C3   N3Q   111.22  30.0  3
 87N  Var_31    H2   C3M  C3   N3Q  -131.60  30.0  3
 87N  Var_32    H3   C3M  C3   N3Q    -9.72  30.0  3
 87N  Var_33    H17  C5'  O5'  PA     37.80  30.0  1
 87N  Var_34    H18  C5'  O5'  PA    -81.46  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
 87N  chir_01  C3Q  C2Q  N3Q  C4Q  negativ
 87N  chir_02  C4Q  O4Q  C5Q  C3Q  positiv
 87N  chir_03  C2Q  O2Q  C3Q  C1Q  positiv
 87N  chir_04  C1Q  O5Q  O3B  C2Q  positiv
 87N  chir_05  C5Q  O5Q  C6Q  C4Q  positiv
 87N  chir_08  C4'  C3'  O4'  C5'  positiv
 87N  chir_09  C3'  O3'  C2'  C4'  negativ
 87N  chir_10  C1'  O4'  N1   C2'  negativ
 87N  chir_11  PB   O2B  O3B  O1B  both
 87N  chir_12  PA   O2A  O3A  O1A  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
 87N  plan-1  O3   0.020
 87N  plan-1  C3   0.020
 87N  plan-1  C3M  0.020
 87N  plan-1  N3Q  0.020
 87N  plan-1  C3Q  0.020
 87N  plan-1  H4   0.020
 87N  plan-2  C1'  0.020
 87N  plan-2  N1   0.020
 87N  plan-2  C2   0.020
 87N  plan-2  O2   0.020
 87N  plan-2  N3   0.020
 87N  plan-2  C6   0.020
 87N  plan-2  C5   0.020
 87N  plan-2  C4   0.020
 87N  plan-2  O4   0.020
 87N  plan-2  H25  0.020

