# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 03:31:13 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  65  38  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.727  24.4376  -11.5737  26.8280
 87Z  O3   O  O      0  -0.490  27.9934  -13.7153  31.1558
 87Z  C3   C  C      0   0.497  29.1588  -13.8847  31.4845
 87Z  C3M  C  CH3    0  -0.782  30.0817  -14.8269  30.7484
 87Z  N3Q  N  NH1    0  -0.631  29.7313  -13.2608  32.5352
 87Z  C3Q  C  CH1    0  -0.131  29.0395  -12.3549  33.4185
 87Z  C4Q  C  CH1    0   0.016  29.2627  -12.7285  34.8818
 87Z  O4Q  O  OH1    0  -0.674  30.6561  -12.7609  35.1072
 87Z  C2Q  C  CH1    0   0.039  29.4624  -10.9005  33.1858
 87Z  O2Q  O  OH1    0  -0.658  29.2222  -10.4713  31.8741
 87Z  C1Q  C  CH1    0   0.261  28.6802   -9.9927  34.1344
 87Z  O5Q  O  O2     0  -0.497  28.8967  -10.3838  35.4557
 87Z  C5Q  C  CH1    0   0.027  28.5368  -11.7204  35.7762
 87Z  C6Q  C  CH3    0  -0.701  28.8319  -11.9194  37.2488
 87Z  O3B  O  O2     0  -0.632  27.3316  -10.0493  33.7740
 87Z  PB   P  P      0   1.357  26.3045   -8.7673  33.9733
 87Z  O1B  O  OP    -1  -0.786  26.4420   -8.2117  35.3538
 87Z  O2B  O  O      0  -0.784  24.9985   -9.2412  33.4282
 87Z  O3A  O  O2     0  -0.761  27.0453   -7.7388  32.9186
 87Z  PA   P  P      0   1.355  26.4022   -6.3875  32.2345
 87Z  O1A  O  OP    -1  -0.786  25.2166   -5.9276  33.0174
 87Z  O2A  O  O      0  -0.786  27.5662   -5.4982  31.9334
 87Z  C5'  C  CH2    0  -0.188  26.6450   -7.4146  29.7918
 87Z  C4'  C  CH1    0  -0.028  26.7878   -8.9185  29.7490
 87Z  O4'  O  O2     0  -0.494  25.5070   -9.5294  29.5651
 87Z  C3'  C  CH1    0   0.022  27.6298   -9.4323  28.5763
 87Z  O3'  O  OH1    0  -0.653  29.0109   -9.4520  28.8020
 87Z  C2'  C  CH2    0  -0.534  27.0822  -10.8421  28.4304
 87Z  C1'  C  CH1    0   0.200  25.6033  -10.6558  28.7516
 87Z  N1   N  NR6    0  -0.563  24.7827  -10.4467  27.5322
 87Z  O2   O  O      0  -0.482  24.7672  -12.6925  27.1701
 87Z  N3   N  NR16   0  -0.732  23.6920  -11.3401  25.7024
 87Z  C6   C  CR16   0   0.049  24.4142   -9.2046  27.0996
 87Z  C5   C  CR6    0  -0.184  23.6983   -8.9787  25.9820
 87Z  C5M  C  CH3    0  -0.707  23.3124   -7.6084  25.5301
 87Z  C4   C  CR6    0   0.554  23.2833  -10.1191  25.1927
 87Z  O4   O  O      0  -0.451  22.6320  -10.0634  24.1653
 87Z  H1   H  HCH3   0   0.258  29.5794  -15.2490  29.8822
 87Z  H2   H  HCH3   0   0.260  30.9834  -14.3111  30.4165
 87Z  H3   H  HCH3   0   0.263  30.3971  -15.6420  31.4015
 87Z  H5   H  HCH1   0   0.268  27.9733  -12.4470  33.2057
 87Z  H7   H  HOH1   0   0.459  30.8381  -13.3154  35.8712
 87Z  H8   H  HCH1   0   0.219  30.5251  -10.7925  33.4401
 87Z  H9   H  HOH1   0   0.451  29.8793  -10.8605  31.2902
 87Z  H10  H  HCH1   0   0.235  29.0703   -8.9712  34.0656
 87Z  H11  H  HCH1   0   0.216  27.4611  -11.8709  35.6152
 87Z  H12  H  HCH3   0   0.233  28.5804  -12.9367  37.5510
 87Z  H13  H  HCH3   0   0.228  29.8837  -11.7451  37.4782
 87Z  H14  H  HCH3   0   0.245  28.2373  -11.2377  37.8565
 87Z  H17  H  HCH2   0   0.220  27.6455   -6.9774  29.8818
 87Z  H18  H  HCH2   0   0.224  26.2298   -7.0583  28.8428
 87Z  H19  H  HCH1   0   0.253  27.2265   -9.2809  30.6844
 87Z  H20  H  HCH1   0   0.221  27.3897   -8.8451  27.6762
 87Z  H21  H  HOH1   0   0.455  29.3474   -8.5516  28.7576
 87Z  H22  H  HCH2   0   0.260  27.5357  -11.4886  29.1867
 87Z  H23  H  HCH2   0   0.278  27.2585  -11.2862  27.4522
 87Z  H24  H  HCH1   0   0.273  25.1769  -11.5216  29.2590
 87Z  H25  H  HNR6   0   0.421  23.4261  -12.1658  25.1793
 87Z  H26  H  HCR6   0   0.317  24.7244   -8.3810  27.7242
 87Z  H27  H  HCH3   0   0.246  23.6982   -6.8522  26.2119
 87Z  H28  H  HCH3   0   0.244  23.7051   -7.3928  24.5354
 87Z  H29  H  HCH3   0   0.244  22.2287   -7.4933  25.4806
 87Z  H4   H  HNH1   0   0.396  30.6940  -13.4695  32.7533
 87Z  O5'  O  O2     0  -0.613  25.7906   -6.9851  30.8279
 87Z  H6   H  HCH1   0   0.236  28.8138  -13.7145  35.0623

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  1.218  0.020  1.218
 87Z  C4   N3   single  1.385  0.020  1.385
 87Z  C4   C5   single  1.448  0.020  1.448
 87Z  N3   C2   single  1.370  0.020  1.370
 87Z  C5M  C5   single  1.494  0.020  1.494
 87Z  C5   C6   double  1.346  0.020  1.346
 87Z  C2   O2   double  1.215  0.020  1.215
 87Z  C2   N1   single  1.373  0.020  1.373
 87Z  C6   N1   single  1.366  0.020  1.366
 87Z  N1   C1'  single  1.485  0.020  1.485
 87Z  C2'  C1'  single  1.525  0.020  1.525
 87Z  C2'  C3'  single  1.519  0.020  1.519
 87Z  C1'  O4'  single  1.393  0.020  1.393
 87Z  C3'  O3'  single  1.400  0.020  1.400
 87Z  C3'  C4'  single  1.532  0.020  1.532
 87Z  O4'  C4'  single  1.431  0.020  1.431
 87Z  C4'  C5'  single  1.511  0.020  1.511
 87Z  C5'  O5'  single  1.410  0.020  1.410
 87Z  O5'  PA   single  1.646  0.020  1.646
 87Z  C3M  C3   single  1.510  0.020  1.510
 87Z  O2Q  C2Q  single  1.401  0.020  1.401
 87Z  O2A  PA   deloc   1.496  0.020  1.496
 87Z  PA   O3A  single  1.645  0.020  1.645
 87Z  PA   O1A  deloc   1.493  0.020  1.493
 87Z  O3A  PB   single  1.649  0.020  1.649
 87Z  O2B  PB   deloc   1.492  0.020  1.492
 87Z  C3   O3   double  1.223  0.020  1.223
 87Z  C3   N3Q  single  1.349  0.020  1.349
 87Z  C2Q  C1Q  single  1.528  0.020  1.528
 87Z  C2Q  C3Q  single  1.532  0.020  1.532
 87Z  N3Q  C3Q  single  1.442  0.020  1.442
 87Z  PB   O3B  single  1.655  0.020  1.655
 87Z  PB   O1B  deloc   1.494  0.020  1.494
 87Z  O3B  C1Q  single  1.397  0.020  1.397
 87Z  C1Q  O5Q  single  1.395  0.020  1.395
 87Z  C3Q  C4Q  single  1.527  0.020  1.527
 87Z  O5Q  C5Q  single  1.421  0.020  1.421
 87Z  C4Q  O4Q  single  1.412  0.020  1.412
 87Z  C4Q  C5Q  single  1.531  0.020  1.531
 87Z  C5Q  C6Q  single  1.515  0.020  1.515
 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  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   122.39  3.000
 87Z  O2   C2   N1   122.89  3.000
 87Z  N3   C2   N1   114.72  3.000
 87Z  N3Q  C3   C3M  114.12  3.000
 87Z  N3Q  C3   O3   123.34  3.000
 87Z  C3M  C3   O3   122.54  3.000
 87Z  H3   C3M  H2   107.25  3.000
 87Z  H3   C3M  H1   108.70  3.000
 87Z  H2   C3M  H1   108.87  3.000
 87Z  H3   C3M  C3   110.54  3.000
 87Z  H2   C3M  C3   111.00  3.000
 87Z  H1   C3M  C3   110.39  3.000
 87Z  H4   N3Q  C3Q  117.09  3.000
 87Z  H4   N3Q  C3   118.52  3.000
 87Z  C3Q  N3Q  C3   124.32  3.000
 87Z  H5   C3Q  C2Q  108.68  3.000
 87Z  H5   C3Q  C4Q  108.01  3.000
 87Z  C2Q  C3Q  C4Q  109.72  3.000
 87Z  H5   C3Q  N3Q  107.24  3.000
 87Z  C4Q  C3Q  N3Q  111.30  3.000
 87Z  C2Q  C3Q  N3Q  111.77  3.000
 87Z  H6   C4Q  C5Q  107.54  3.000
 87Z  H6   C4Q  O4Q  110.89  3.000
 87Z  C5Q  C4Q  O4Q  112.95  3.000
 87Z  H6   C4Q  C3Q  108.50  3.000
 87Z  C5Q  C4Q  C3Q  109.24  3.000
 87Z  O4Q  C4Q  C3Q  107.64  3.000
 87Z  H7   O4Q  C4Q  109.08  3.000
 87Z  H8   C2Q  C1Q  107.05  3.000
 87Z  H8   C2Q  O2Q  110.65  3.000
 87Z  C1Q  C2Q  O2Q  108.14  3.000
 87Z  H8   C2Q  C3Q  108.99  3.000
 87Z  C1Q  C2Q  C3Q  109.16  3.000
 87Z  O2Q  C2Q  C3Q  112.68  3.000
 87Z  H9   O2Q  C2Q  109.11  3.000
 87Z  H10  C1Q  O3B  111.43  3.000
 87Z  H10  C1Q  O5Q  105.41  3.000
 87Z  O3B  C1Q  O5Q  112.51  3.000
 87Z  H10  C1Q  C2Q  109.42  3.000
 87Z  O5Q  C1Q  C2Q  109.99  3.000
 87Z  O3B  C1Q  C2Q  108.05  3.000
 87Z  C5Q  O5Q  C1Q  115.98  3.000
 87Z  H11  C5Q  C6Q  108.38  3.000
 87Z  H11  C5Q  O5Q  110.13  3.000
 87Z  C6Q  C5Q  O5Q  107.07  3.000
 87Z  H11  C5Q  C4Q  106.78  3.000
 87Z  C6Q  C5Q  C4Q  112.89  3.000
 87Z  O5Q  C5Q  C4Q  111.57  3.000
 87Z  H14  C6Q  H13  107.99  3.000
 87Z  H14  C6Q  H12  107.65  3.000
 87Z  H13  C6Q  H12  108.26  3.000
 87Z  H14  C6Q  C5Q  110.70  3.000
 87Z  H13  C6Q  C5Q  111.80  3.000
 87Z  H12  C6Q  C5Q  110.30  3.000
 87Z  PB   O3B  C1Q  122.46  3.000
 87Z  O3A  PB   O2B  110.95  3.000
 87Z  O2B  PB   O1B  122.41  3.000
 87Z  O3A  PB   O1B  108.52  3.000
 87Z  O1B  PB   O3B  110.01  3.000
 87Z  O2B  PB   O3B  104.66  3.000
 87Z  O3A  PB   O3B   97.32  3.000
 87Z  PA   O3A  PB   127.05  3.000
 87Z  O5'  PA   O2A  109.45  3.000
 87Z  O2A  PA   O1A  122.71  3.000
 87Z  O5'  PA   O1A  105.36  3.000
 87Z  O1A  PA   O3A  110.19  3.000
 87Z  O2A  PA   O3A  105.54  3.000
 87Z  O5'  PA   O3A  101.68  3.000
 87Z  H18  C5'  H17  106.71  3.000
 87Z  H18  C5'  C4'  109.57  3.000
 87Z  H17  C5'  C4'  108.25  3.000
 87Z  H18  C5'  O5'  107.93  3.000
 87Z  H17  C5'  O5'  111.81  3.000
 87Z  C4'  C5'  O5'  112.41  3.000
 87Z  H19  C4'  C3'  108.83  3.000
 87Z  H19  C4'  O4'  109.10  3.000
 87Z  C3'  C4'  O4'  104.50  3.000
 87Z  H19  C4'  C5'  110.06  3.000
 87Z  O4'  C4'  C5'  110.11  3.000
 87Z  C3'  C4'  C5'  114.03  3.000
 87Z  C1'  O4'  C4'  111.00  3.000
 87Z  H20  C3'  C2'  109.74  3.000
 87Z  H20  C3'  O3'  110.76  3.000
 87Z  C2'  C3'  O3'  110.98  3.000
 87Z  H20  C3'  C4'  109.09  3.000
 87Z  O3'  C3'  C4'  115.05  3.000
 87Z  C2'  C3'  C4'  100.75  3.000
 87Z  H21  O3'  C3'  108.93  3.000
 87Z  H23  C2'  H22  108.25  3.000
 87Z  H23  C2'  C1'  113.34  3.000
 87Z  H22  C2'  C1'  109.19  3.000
 87Z  H23  C2'  C3'  113.98  3.000
 87Z  H22  C2'  C3'  109.44  3.000
 87Z  C1'  C2'  C3'  102.47  3.000
 87Z  H24  C1'  N1   106.13  3.000
 87Z  H24  C1'  C2'  112.35  3.000
 87Z  N1   C1'  C2'  112.35  3.000
 87Z  H24  C1'  O4'  110.08  3.000
 87Z  C2'  C1'  O4'  106.80  3.000
 87Z  N1   C1'  O4'  109.12  3.000
 87Z  C6   N1   C1'  122.50  3.000
 87Z  C1'  N1   C2   116.40  3.000
 87Z  C6   N1   C2   121.07  3.000
 87Z  H25  N3   C4   116.82  3.000
 87Z  H25  N3   C2   115.35  3.000
 87Z  C4   N3   C2   127.82  3.000
 87Z  H26  C6   C5   120.35  3.000
 87Z  H26  C6   N1   115.66  3.000
 87Z  C5   C6   N1   123.98  3.000
 87Z  C4   C5   C5M  118.93  3.000
 87Z  C5M  C5   C6   122.85  3.000
 87Z  C4   C5   C6   118.22  3.000
 87Z  H29  C5M  H28  107.18  3.000
 87Z  H29  C5M  H27  107.88  3.000
 87Z  H28  C5M  H27  107.83  3.000
 87Z  H29  C5M  C5   111.54  3.000
 87Z  H28  C5M  C5   111.36  3.000
 87Z  H27  C5M  C5   110.87  3.000
 87Z  O4   C4   C5   125.26  3.000
 87Z  C5   C4   N3   114.16  3.000
 87Z  O4   C4   N3   120.58  3.000
 87Z  C5'  O5'  PA   120.89  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   -179.81  30.0  1
 87Z  Var_02    C5M  C5   C4   N3   -179.90  30.0  1
 87Z  Var_03    H26  C6   N1   C2    179.50  30.0  1
 87Z  Var_04    H26  C6   N1   C1'    -2.37  30.0  1
 87Z  Var_05    H26  C6   C5   C4   -178.77  30.0  1
 87Z  Var_06    O4   C4   C5   C5M     0.08  30.0  1
 87Z  Var_07    H27  C5M  C5   C6      0.78  30.0  3
 87Z  Var_08    H28  C5M  C5   C6    120.84  30.0  3
 87Z  Var_09    H29  C5M  C5   C6   -119.47  30.0  3
 87Z  Var_10    H26  C6   C5   C5M     0.95  30.0  1
 87Z  Var_11    H27  C5M  C5   C4   -179.50  30.0  3
 87Z  Var_12    H28  C5M  C5   C4    -59.44  30.0  3
 87Z  Var_13    H29  C5M  C5   C4     60.25  30.0  3
 87Z  Var_14    O3A  PB   O3B  C1Q    64.35  30.0  2
 87Z  Var_15    O2B  PB   O3B  C1Q   178.32  30.0  2
 87Z  Var_16    O1B  PB   O3B  C1Q   -48.45  30.0  2
 87Z  Var_17    C4'  C5'  O5'  PA    101.24  30.0  1
 87Z  Var_18    PA   O3A  PB   O3B   161.81  30.0  1
 87Z  Var_19    O5'  PA   O3A  PB    -92.29  30.0  1
 87Z  Var_20    O2A  PA   O3A  PB    153.48  30.0  1
 87Z  Var_21    O1A  PA   O3A  PB     19.07  30.0  1
 87Z  Var_22    PA   O3A  PB   O1B   -84.19  30.0  1
 87Z  Var_23    PA   O3A  PB   O2B    53.00  30.0  1
 87Z  Var_24    C5'  O5'  PA   O3A   -70.15  30.0  1
 87Z  Var_25    C5'  O5'  PA   O1A   174.87  30.0  1
 87Z  Var_26    C5'  O5'  PA   O2A    41.14  30.0  1
 87Z  Var_27    H1   C3M  C3   O3      3.88  30.0  3
 87Z  Var_28    H2   C3M  C3   O3    124.70  30.0  3
 87Z  Var_29    H3   C3M  C3   O3   -116.42  30.0  3
 87Z  Var_30    H1   C3M  C3   N3Q  -176.60  30.0  3
 87Z  Var_31    H2   C3M  C3   N3Q   -55.79  30.0  3
 87Z  Var_32    H3   C3M  C3   N3Q    63.09  30.0  3
 87Z  Var_33    H17  C5'  O5'  PA    -20.76  30.0  1
 87Z  Var_34    H18  C5'  O5'  PA   -137.82  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

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

