# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 16:18:39 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: (2R,3R,4S,5R,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
 87Z  87Z  "[(2~{R},3~{R},4~{S},5~{R},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 PERFECT
;

data_comp_87Z
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
 87Z  C2   C  CR6   0   0.729  22.1603   -9.2421  25.2609
 87Z  O3   O  O     0  -0.491  30.8799  -15.3394  34.0819
 87Z  C3   C  C     0   0.513  31.8725  -14.6788  34.3492
 87Z  C3M  C  CH3   0  -0.778  33.2458  -15.3018  34.4144
 87Z  N3Q  N  NH1   0  -0.638  31.8334  -13.3563  34.6133
 87Z  C3Q  C  CH1   0  -0.144  30.6281  -12.5666  34.6418
 87Z  C4Q  C  CH1   0   0.024  30.4412  -11.8807  35.9939
 87Z  O4Q  O  OH1   0  -0.671  31.6005  -11.1256  36.2569
 87Z  C2Q  C  CH1   0   0.020  30.6431  -11.5226  33.5212
 87Z  O2Q  O  OH1   0  -0.658  30.6741  -12.0973  32.2452
 87Z  C1Q  C  CH1   0   0.248  29.4171  -10.6190  33.6064
 87Z  O5Q  O  O2    0  -0.482  29.2320  -10.0938  34.8612
 87Z  C5Q  C  CH1   0   0.012  29.1754  -11.0280  35.9437
 87Z  C6Q  C  CH3   0  -0.700  28.9347  -10.2262  37.2029
 87Z  O3B  O  O2    0  -0.593  28.2829  -11.3986  33.1874
 87Z  PB   P  P     0   1.490  26.8139  -10.8508  32.9613
 87Z  O1B  O  OH1   0  -0.726  26.2492  -10.5959  34.4257
 87Z  O2B  O  O     0  -0.663  25.9890  -11.6958  32.0856
 87Z  O3A  O  O2    0  -0.712  27.1238   -9.3662  32.3875
 87Z  PA   P  P     0   1.492  26.1671   -8.1714  31.8480
 87Z  O1A  O  OH1   0  -0.721  25.0463   -7.9879  32.9539
 87Z  O2A  O  O     0  -0.664  27.0023   -7.0213  31.4789
 87Z  C5'  C  CH2   0  -0.194  25.8164   -9.3103  29.4962
 87Z  C4'  C  CH1   0  -0.009  24.8303  -10.2550  28.8625
 87Z  O4'  O  O2    0  -0.494  23.6337   -9.5679  28.5124
 87Z  C3'  C  CH1   0   0.010  25.3308  -10.8746  27.5531
 87Z  O3'  O  OH1   0  -0.650  26.1144  -12.0194  27.7273
 87Z  C2'  C  CH2   0  -0.537  24.0112  -11.2133  26.8795
 87Z  C1'  C  CH1   0   0.208  23.0902  -10.0837  27.3332
 87Z  N1   N  NR6   0  -0.565  22.9852   -8.9969  26.3318
 87Z  O2   O  O     0  -0.481  21.5344  -10.2763  25.1352
 87Z  N3   N  NR16  0  -0.732  22.1021   -8.2313  24.3392
 87Z  C6   C  CR16  0   0.049  23.6784   -7.8239  26.4359
 87Z  C5   C  CR6   0  -0.182  23.6208   -6.8351  25.5237
 87Z  C5M  C  CH3   0  -0.705  24.3846   -5.5588  25.6630
 87Z  C4   C  CR6   0   0.555  22.7759   -7.0216  24.3623
 87Z  O4   O  O     0  -0.449  22.6347   -6.2180  23.4588
 87Z  H1   H  HCH3  0   0.264  33.4491  -15.8288  33.4827
 87Z  H2   H  HCH3  0   0.248  34.0449  -14.5832  34.5872
 87Z  H3   H  HCH3  0   0.266  33.2683  -16.0404  35.2159
 87Z  H5   H  HCH1  0   0.278  29.7888  -13.2468  34.4855
 87Z  H6   H  HCH1  0   0.244  30.2866  -12.6557  36.7562
 87Z  H7   H  HOH1  0   0.462  31.6610  -10.9551  37.2013
 87Z  H8   H  HCH1  0   0.242  31.5038  -10.8574  33.6745
 87Z  H9   H  HOH1  0   0.458  31.5562  -12.4517  32.0959
 87Z  H10  H  HCH1  0   0.278  29.5318   -9.7753  32.9224
 87Z  H11  H  HCH1  0   0.232  28.3328  -11.7145  35.8005
 87Z  H12  H  HCH3  0   0.238  28.8835  -10.8918  38.0647
 87Z  H13  H  HCH3  0   0.232  29.7265   -9.4972  37.3786
 87Z  H14  H  HCH3  0   0.248  27.9883   -9.6897  37.1425
 87Z  H15  H  HOH1  0   0.504  25.2939  -10.7241  34.5151
 87Z  H16  H  HOH1  0   0.509  25.2755   -7.3709  33.6638
 87Z  H17  H  HCH2  0   0.257  26.7501   -9.8537  29.6666
 87Z  H18  H  HCH2  0   0.263  26.0298   -8.4613  28.8424
 87Z  H19  H  HCH1  0   0.251  24.6018  -11.0609  29.5720
 87Z  H20  H  HCH1  0   0.235  25.8656  -10.1119  26.9685
 87Z  H21  H  HOH1  0   0.459  27.0151  -11.7552  27.9392
 87Z  H22  H  HCH2  0   0.268  23.6377  -12.1619  27.2729
 87Z  H23  H  HCH2  0   0.284  24.0827  -11.3025  25.7973
 87Z  H24  H  HCH1  0   0.277  22.0727  -10.4307  27.5151
 87Z  H25  H  HNR6  0   0.422  21.4981   -8.4041  23.5446
 87Z  H26  H  HCR6  0   0.317  24.2861   -7.7173  27.3215
 87Z  H27  H  HCH3  0   0.246  24.9691   -5.5555  26.5815
 87Z  H28  H  HCH3  0   0.244  25.0725   -5.4115  24.8291
 87Z  H29  H  HCH3  0   0.245  23.7184   -4.6955  25.6874
 87Z  O5'  O  O2    0  -0.580  25.2642   -8.8418  30.7329
 87Z  H4   H  HNH1  0   0.399  32.6904  -12.8906  34.8690

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
 87Z  O4   C4   double  1.217  0.020  1.217
 87Z  C4   N3   single  1.385  0.020  1.385
 87Z  C4   C5   single  1.448  0.020  1.448
 87Z  N3   C2   single  1.369  0.020  1.369
 87Z  C5M  C5   single  1.494  0.020  1.494
 87Z  C5   C6   double  1.347  0.020  1.347
 87Z  C2   O2   double  1.215  0.020  1.215
 87Z  C2   N1   single  1.374  0.020  1.374
 87Z  C6   N1   single  1.367  0.020  1.367
 87Z  N1   C1'  single  1.482  0.020  1.482
 87Z  C2'  C1'  single  1.526  0.020  1.526
 87Z  C2'  C3'  single  1.520  0.020  1.520
 87Z  C1'  O4'  single  1.397  0.020  1.397
 87Z  C3'  O3'  single  1.398  0.020  1.398
 87Z  C3'  C4'  single  1.533  0.020  1.533
 87Z  O4'  C4'  single  1.424  0.020  1.424
 87Z  C4'  C5'  single  1.506  0.020  1.506
 87Z  C5'  O5'  single  1.433  0.020  1.433
 87Z  O5'  PA   single  1.584  0.020  1.584
 87Z  C3M  C3   single  1.509  0.020  1.509
 87Z  O2Q  C2Q  single  1.400  0.020  1.400
 87Z  O2A  PA   double  1.468  0.020  1.468
 87Z  PA   O3A  single  1.623  0.020  1.623
 87Z  PA   O1A  single  1.585  0.020  1.585
 87Z  O3A  PB   single  1.622  0.020  1.622
 87Z  O2B  PB   double  1.470  0.020  1.470
 87Z  C3   O3   double  1.222  0.020  1.222
 87Z  C3   N3Q  single  1.349  0.020  1.349
 87Z  C2Q  C1Q  single  1.525  0.020  1.525
 87Z  C2Q  C3Q  single  1.532  0.020  1.532
 87Z  N3Q  C3Q  single  1.441  0.020  1.441
 87Z  PB   O3B  single  1.584  0.020  1.584
 87Z  PB   O1B  single  1.590  0.020  1.590
 87Z  O3B  C1Q  single  1.439  0.020  1.439
 87Z  C1Q  O5Q  single  1.373  0.020  1.373
 87Z  C3Q  C4Q  single  1.528  0.020  1.528
 87Z  O5Q  C5Q  single  1.431  0.020  1.431
 87Z  C4Q  O4Q  single  1.408  0.020  1.408
 87Z  C4Q  C5Q  single  1.527  0.020  1.527
 87Z  C5Q  C6Q  single  1.512  0.020  1.512
 87Z  C3M  H1   single  0.970  0.020  1.090
 87Z  C3M  H2   single  0.970  0.020  1.090
 87Z  C3M  H3   single  0.970  0.020  1.090
 87Z  N3Q  H4   single  0.860  0.020  1.020
 87Z  C3Q  H5   single  0.970  0.020  1.090
 87Z  C4Q  H6   single  0.970  0.020  1.090
 87Z  O4Q  H7   single  0.850  0.020  0.980
 87Z  C2Q  H8   single  0.970  0.020  1.090
 87Z  O2Q  H9   single  0.850  0.020  0.980
 87Z  C1Q  H10  single  0.970  0.020  1.090
 87Z  C5Q  H11  single  0.970  0.020  1.090
 87Z  C6Q  H12  single  0.970  0.020  1.090
 87Z  C6Q  H13  single  0.970  0.020  1.090
 87Z  C6Q  H14  single  0.970  0.020  1.090
 87Z  O1B  H15  single  0.850  0.020  0.980
 87Z  O1A  H16  single  0.850  0.020  0.980
 87Z  C5'  H17  single  0.970  0.020  1.090
 87Z  C5'  H18  single  0.970  0.020  1.090
 87Z  C4'  H19  single  0.970  0.020  1.090
 87Z  C3'  H20  single  0.970  0.020  1.090
 87Z  O3'  H21  single  0.850  0.020  0.980
 87Z  C2'  H22  single  0.970  0.020  1.090
 87Z  C2'  H23  single  0.970  0.020  1.090
 87Z  C1'  H24  single  0.970  0.020  1.090
 87Z  N3   H25  single  0.860  0.020  1.020
 87Z  C6   H26  single  0.930  0.020  1.080
 87Z  C5M  H27  single  0.970  0.020  1.090
 87Z  C5M  H28  single  0.970  0.020  1.090
 87Z  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
 87Z  N3   C2   O2   122.46  3.000
 87Z  O2   C2   N1   122.80  3.000
 87Z  N3   C2   N1   114.74  3.000
 87Z  N3Q  C3   C3M  114.99  3.000
 87Z  N3Q  C3   O3   123.31  3.000
 87Z  C3M  C3   O3   121.70  3.000
 87Z  H3   C3M  H2   108.38  3.000
 87Z  H3   C3M  H1   107.28  3.000
 87Z  H2   C3M  H1   108.55  3.000
 87Z  H3   C3M  C3   109.28  3.000
 87Z  H2   C3M  C3   113.73  3.000
 87Z  H1   C3M  C3   109.42  3.000
 87Z  H4   N3Q  C3Q  116.91  3.000
 87Z  H4   N3Q  C3   118.54  3.000
 87Z  C3Q  N3Q  C3   124.42  3.000
 87Z  H5   C3Q  C2Q  109.12  3.000
 87Z  H5   C3Q  C4Q  108.20  3.000
 87Z  C2Q  C3Q  C4Q  110.05  3.000
 87Z  H5   C3Q  N3Q  107.38  3.000
 87Z  C4Q  C3Q  N3Q  111.46  3.000
 87Z  C2Q  C3Q  N3Q  110.54  3.000
 87Z  H6   C4Q  C5Q  107.47  3.000
 87Z  H6   C4Q  O4Q  111.39  3.000
 87Z  C5Q  C4Q  O4Q  112.90  3.000
 87Z  H6   C4Q  C3Q  108.35  3.000
 87Z  C5Q  C4Q  C3Q  108.85  3.000
 87Z  O4Q  C4Q  C3Q  107.77  3.000
 87Z  H7   O4Q  C4Q  109.28  3.000
 87Z  H8   C2Q  C1Q  105.26  3.000
 87Z  H8   C2Q  O2Q  111.01  3.000
 87Z  C1Q  C2Q  O2Q  108.17  3.000
 87Z  H8   C2Q  C3Q  108.56  3.000
 87Z  C1Q  C2Q  C3Q  110.80  3.000
 87Z  O2Q  C2Q  C3Q  112.79  3.000
 87Z  H9   O2Q  C2Q  108.24  3.000
 87Z  H10  C1Q  O3B  108.60  3.000
 87Z  H10  C1Q  O5Q  106.92  3.000
 87Z  O3B  C1Q  O5Q  111.55  3.000
 87Z  H10  C1Q  C2Q  109.76  3.000
 87Z  O5Q  C1Q  C2Q  112.71  3.000
 87Z  O3B  C1Q  C2Q  107.24  3.000
 87Z  C5Q  O5Q  C1Q  116.55  3.000
 87Z  H11  C5Q  C6Q  108.58  3.000
 87Z  H11  C5Q  O5Q  109.90  3.000
 87Z  C6Q  C5Q  O5Q  106.86  3.000
 87Z  H11  C5Q  C4Q  106.96  3.000
 87Z  C6Q  C5Q  C4Q  113.62  3.000
 87Z  O5Q  C5Q  C4Q  110.89  3.000
 87Z  H14  C6Q  H13  108.09  3.000
 87Z  H14  C6Q  H12  107.68  3.000
 87Z  H13  C6Q  H12  108.35  3.000
 87Z  H14  C6Q  C5Q  110.68  3.000
 87Z  H13  C6Q  C5Q  111.91  3.000
 87Z  H12  C6Q  C5Q  110.00  3.000
 87Z  PB   O3B  C1Q  125.82  3.000
 87Z  O3A  PB   O2B  115.01  3.000
 87Z  O2B  PB   O1B  116.20  3.000
 87Z  O3A  PB   O1B  104.30  3.000
 87Z  O1B  PB   O3B  104.67  3.000
 87Z  O2B  PB   O3B  113.99  3.000
 87Z  O3A  PB   O3B  100.95  3.000
 87Z  H15  O1B  PB   114.48  3.000
 87Z  PA   O3A  PB   132.77  3.000
 87Z  O5'  PA   O2A  118.60  3.000
 87Z  O2A  PA   O1A  119.14  3.000
 87Z  O5'  PA   O1A   97.88  3.000
 87Z  O1A  PA   O3A  105.67  3.000
 87Z  O2A  PA   O3A  108.96  3.000
 87Z  O5'  PA   O3A  104.98  3.000
 87Z  H16  O1A  PA   114.70  3.000
 87Z  H18  C5'  H17  108.21  3.000
 87Z  H18  C5'  C4'  111.32  3.000
 87Z  H17  C5'  C4'  108.24  3.000
 87Z  H18  C5'  O5'  109.73  3.000
 87Z  H17  C5'  O5'  110.91  3.000
 87Z  C4'  C5'  O5'  108.42  3.000
 87Z  H19  C4'  C3'  108.87  3.000
 87Z  H19  C4'  O4'  109.78  3.000
 87Z  C3'  C4'  O4'  105.04  3.000
 87Z  H19  C4'  C5'  108.96  3.000
 87Z  O4'  C4'  C5'  110.56  3.000
 87Z  C3'  C4'  C5'  113.54  3.000
 87Z  C1'  O4'  C4'  110.88  3.000
 87Z  H20  C3'  C2'  109.94  3.000
 87Z  H20  C3'  O3'  111.20  3.000
 87Z  C2'  C3'  O3'  111.06  3.000
 87Z  H20  C3'  C4'  109.43  3.000
 87Z  O3'  C3'  C4'  114.05  3.000
 87Z  C2'  C3'  C4'  100.67  3.000
 87Z  H21  O3'  C3'  109.09  3.000
 87Z  H23  C2'  H22  108.02  3.000
 87Z  H23  C2'  C1'  113.32  3.000
 87Z  H22  C2'  C1'  109.22  3.000
 87Z  H23  C2'  C3'  113.70  3.000
 87Z  H22  C2'  C3'  109.31  3.000
 87Z  C1'  C2'  C3'  103.13  3.000
 87Z  H24  C1'  N1   106.27  3.000
 87Z  H24  C1'  C2'  112.16  3.000
 87Z  N1   C1'  C2'  112.63  3.000
 87Z  H24  C1'  O4'  109.86  3.000
 87Z  C2'  C1'  O4'  106.82  3.000
 87Z  N1   C1'  O4'  109.10  3.000
 87Z  C6   N1   C1'  122.84  3.000
 87Z  C1'  N1   C2   116.01  3.000
 87Z  C6   N1   C2   121.14  3.000
 87Z  H25  N3   C4   116.89  3.000
 87Z  H25  N3   C2   115.30  3.000
 87Z  C4   N3   C2   127.81  3.000
 87Z  H26  C6   C5   120.50  3.000
 87Z  H26  C6   N1   115.65  3.000
 87Z  C5   C6   N1   123.85  3.000
 87Z  C4   C5   C5M  118.89  3.000
 87Z  C5M  C5   C6   122.84  3.000
 87Z  C4   C5   C6   118.28  3.000
 87Z  H29  C5M  H28  107.17  3.000
 87Z  H29  C5M  H27  107.85  3.000
 87Z  H28  C5M  H27  107.82  3.000
 87Z  H29  C5M  C5   111.47  3.000
 87Z  H28  C5M  C5   111.50  3.000
 87Z  H27  C5M  C5   110.84  3.000
 87Z  O4   C4   C5   125.30  3.000
 87Z  C5   C4   N3   114.18  3.000
 87Z  O4   C4   N3   120.52  3.000
 87Z  C5'  O5'  PA   121.76  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
 87Z  CONST_01  C5   C4   N3   C2      0.00   0.0  0
 87Z  CONST_02  N3   C2   N1   C1'   180.00   0.0  0
 87Z  CONST_03  C4   N3   C2   N1      0.00   0.0  0
 87Z  CONST_04  C6   N1   C2   N3      0.00   0.0  0
 87Z  CONST_05  O4   C4   N3   C2    180.00   0.0  0
 87Z  CONST_06  O2   C2   N1   C1'     0.00   0.0  0
 87Z  CONST_07  C4   N3   C2   O2    180.00   0.0  0
 87Z  CONST_08  C6   N1   C2   O2    180.00   0.0  0
 87Z  CONST_09  H25  N3   C2   N1    180.00   0.0  0
 87Z  CONST_10  H25  N3   C4   C5    180.00   0.0  0
 87Z  CONST_11  H25  N3   C2   O2      0.00   0.0  0
 87Z  CONST_12  H25  N3   C4   O4      0.00   0.0  0
 87Z  CONST_13  C3Q  N3Q  C3   O3      0.00   0.0  0
 87Z  CONST_14  C3Q  N3Q  C3   C3M   180.00   0.0  0
 87Z  CONST_15  H4   N3Q  C3   O3    180.00   0.0  0
 87Z  CONST_16  H4   N3Q  C3   C3M     0.00   0.0  0
 87Z  Var_01    C5M  C5   C6   N1    179.75  30.0  1
 87Z  Var_02    C5M  C5   C4   N3   -179.31  30.0  1
 87Z  Var_03    H26  C6   N1   C2    178.96  30.0  1
 87Z  Var_04    H26  C6   N1   C1'    -2.31  30.0  1
 87Z  Var_05    H26  C6   C5   C4   -179.17  30.0  1
 87Z  Var_06    O4   C4   C5   C5M     0.66  30.0  1
 87Z  Var_07    H27  C5M  C5   C6     -0.09  30.0  3
 87Z  Var_08    H28  C5M  C5   C6    120.04  30.0  3
 87Z  Var_09    H29  C5M  C5   C6   -120.23  30.0  3
 87Z  Var_10    H26  C6   C5   C5M     0.59  30.0  1
 87Z  Var_11    H27  C5M  C5   C4    179.67  30.0  3
 87Z  Var_12    H28  C5M  C5   C4    -60.21  30.0  3
 87Z  Var_13    H29  C5M  C5   C4     59.52  30.0  3
 87Z  Var_14    O3A  PB   O3B  C1Q    34.65  30.0  1
 87Z  Var_15    O2B  PB   O3B  C1Q   158.52  30.0  1
 87Z  Var_16    O1B  PB   O3B  C1Q   -73.45  30.0  1
 87Z  Var_17    C4'  C5'  O5'  PA    162.44  30.0  1
 87Z  Var_18    PA   O3A  PB   O3B   177.01  30.0  1
 87Z  Var_19    O5'  PA   O3A  PB    -53.39  30.0  1
 87Z  Var_20    O2A  PA   O3A  PB    178.59  30.0  1
 87Z  Var_21    O1A  PA   O3A  PB     49.46  30.0  1
 87Z  Var_22    PA   O3A  PB   O1B   -74.60  30.0  1
 87Z  Var_23    PA   O3A  PB   O2B    53.83  30.0  1
 87Z  Var_24    C5'  O5'  PA   O3A   -67.30  30.0  2
 87Z  Var_25    C5'  O5'  PA   O1A  -175.92  30.0  2
 87Z  Var_26    C5'  O5'  PA   O2A    54.63  30.0  2
 87Z  Var_27    H1   C3M  C3   O3     54.01  30.0  3
 87Z  Var_28    H2   C3M  C3   O3    175.56  30.0  3
 87Z  Var_29    H3   C3M  C3   O3    -63.19  30.0  3
 87Z  Var_30    H1   C3M  C3   N3Q  -126.34  30.0  3
 87Z  Var_31    H2   C3M  C3   N3Q    -4.78  30.0  3
 87Z  Var_32    H3   C3M  C3   N3Q   116.47  30.0  3
 87Z  Var_33    H17  C5'  O5'  PA     43.73  30.0  1
 87Z  Var_34    H18  C5'  O5'  PA    -75.78  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
 87Z  chir_01  C3Q  C2Q  N3Q  C4Q  negativ
 87Z  chir_02  C4Q  O4Q  C5Q  C3Q  negativ
 87Z  chir_03  C2Q  O2Q  C3Q  C1Q  positiv
 87Z  chir_04  C1Q  O5Q  O3B  C2Q  positiv
 87Z  chir_05  C5Q  O5Q  C6Q  C4Q  positiv
 87Z  chir_08  C4'  C3'  O4'  C5'  positiv
 87Z  chir_09  C3'  O3'  C2'  C4'  negativ
 87Z  chir_10  C1'  O4'  N1   C2'  negativ
 87Z  chir_11  PB   O2B  O3B  O1B  both
 87Z  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
 87Z  plan-1  O3   0.020
 87Z  plan-1  C3   0.020
 87Z  plan-1  C3M  0.020
 87Z  plan-1  N3Q  0.020
 87Z  plan-1  C3Q  0.020
 87Z  plan-1  H4   0.020
 87Z  plan-2  C2   0.020
 87Z  plan-2  C1'  0.020
 87Z  plan-2  N1   0.020
 87Z  plan-2  O2   0.020
 87Z  plan-2  N3   0.020
 87Z  plan-2  C6   0.020
 87Z  plan-2  C5   0.020
 87Z  plan-2  C4   0.020
 87Z  plan-2  O4   0.020
 87Z  plan-2  H25  0.020

