# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 28 22:41:59 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: S-[(2R,3S,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl] O-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl} dihydrogen thiodiphosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=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
 ZKD  ZKD  "URIDINE-DIPHOSPHATE-1-DEOXY-1-THIO-N-ACETYLGLUCOSAMINE"  ligand  66  39  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZKD
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
 ZKD  N1    N  NR6   0  -0.566  28.5585   8.5683   2.1605
 ZKD  C2    C  CR6   0   0.743  27.7731   8.8149   3.2735
 ZKD  O2    O  O     0  -0.469  26.9088   9.6635   3.3044
 ZKD  N3    N  NR16  0  -0.739  28.0681   8.0360   4.3602
 ZKD  C4    C  CR6   0   0.566  29.0063   7.0189   4.4578
 ZKD  O4    O  O     0  -0.450  29.1422   6.3981   5.4934
 ZKD  C5    C  CR16  0  -0.511  29.7542   6.8119   3.2412
 ZKD  C6    C  CR16  0   0.102  29.4986   7.5749   2.1692
 ZKD  PA    P  P     0   1.496  29.1641   7.4537  -4.5491
 ZKD  PB    P  P     0   1.298  26.4770   6.2395  -3.8698
 ZKD  C1'   C  CH1   0  -0.136  24.0959   6.2460  -2.0155
 ZKD  O1A   O  OH1   0  -0.728  29.7008   5.9690  -4.3979
 ZKD  C1B   C  CH1   0   0.154  28.3001   9.2980   0.9363
 ZKD  O1B   O  O     0  -0.650  26.9750   5.0819  -3.1108
 ZKD  C2'   C  CH1   0  -0.146  22.7880   6.9432  -1.6192
 ZKD  O2A   O  O     0  -0.651  29.4616   8.1888  -5.7821
 ZKD  C2B   C  CH1   0  -0.013  29.4826  10.1151   0.4022
 ZKD  O2B   O  OH1   0  -0.705  25.8309   5.7809  -5.2479
 ZKD  C3'   C  CH1   0   0.064  23.0487   7.9179  -0.4669
 ZKD  O3'   O  OH1   0  -0.654  21.8130   8.4391  -0.0628
 ZKD  O3A   O  O2    0  -0.709  27.5599   7.3738  -4.2780
 ZKD  C3B   C  CH1   0  -0.031  29.1339  10.2164  -1.0886
 ZKD  O3B   O  OH1   0  -0.652  28.3294  11.3137  -1.4164
 ZKD  C4'   C  CH1   0   0.010  23.7881   7.2302   0.6775
 ZKD  O4'   O  OH1   0  -0.680  24.1094   8.2331   1.6088
 ZKD  C4B   C  CH1   0  -0.018  28.4615   8.8561  -1.3398
 ZKD  O4B   O  O2    0  -0.490  28.0065   8.3748  -0.0783
 ZKD  C5'   C  CH1   0  -0.042  25.0433   6.5265   0.1448
 ZKD  O5'   O  O2    0  -0.445  24.7239   5.6629  -0.9381
 ZKD  C5B   C  CH2   0  -0.240  29.3893   7.7962  -1.9135
 ZKD  O5B   O  O2    0  -0.568  29.7326   8.1600  -3.2545
 ZKD  C6'   C  CH2   0  -0.171  25.7110   5.6267   1.1758
 ZKD  O6'   O  OH1   0  -0.669  26.0528   6.4085   2.3037
 ZKD  O7'   O  O     0  -0.481  19.7448   5.0878  -1.1498
 ZKD  C8'   C  CH3   0  -0.814  20.0155   6.9924  -2.5658
 ZKD  S1'   S  S2    0  -0.185  25.1622   7.5091  -2.8853
 ZKD  H5    H  HCR6  0   0.291  30.5101   6.0430   3.2015
 ZKD  H6    H  HCR6  0   0.330  30.0447   7.4279   1.2489
 ZKD  H1'   H  HCH1  0   0.330  23.8795   5.4566  -2.7360
 ZKD  HO1A  H  HOH1  0   0.509  29.6113   5.4019  -5.1776
 ZKD  H1B   H  HCH1  0   0.278  27.4517   9.9577   1.1373
 ZKD  H2B   H  HCH1  0   0.246  30.4007   9.5153   0.4846
 ZKD  HO2B  H  HOH1  0   0.504  25.4257   6.4737  -5.7898
 ZKD  H3'   H  HCH1  0   0.224  23.7053   8.7182  -0.8456
 ZKD  HO3'  H  HOH1  0   0.456  21.9682   9.0873   0.6326
 ZKD  H3B   H  HCH1  0   0.276  30.0371  10.3252  -1.6917
 ZKD  HO3B  H  HOH1  0   0.453  27.4911  11.2821  -0.9427
 ZKD  H4'   H  HCH1  0   0.210  23.1250   6.4724   1.1264
 ZKD  HO4'  H  HOH1  0   0.454  24.6711   7.8309   2.2851
 ZKD  H4B   H  HCH1  0   0.262  27.6023   8.9830  -2.0057
 ZKD  H5'   H  HCH1  0   0.256  25.7572   7.2904  -0.1866
 ZKD  H5B   H  HCH2  0   0.273  30.3235   7.7392  -1.3526
 ZKD  H5BA  H  HCH2  0   0.266  28.9134   6.8141  -1.8619
 ZKD  H6'   H  HCH2  0   0.220  25.0173   4.8226   1.4476
 ZKD  H6'A  H  HCH2  0   0.226  26.5990   5.1648   0.7285
 ZKD  HO6'  H  HOH1  0   0.473  26.2361   5.8215   3.0434
 ZKD  H8'   H  HCH3  0   0.268  20.1503   7.9929  -2.1557
 ZKD  H8'A  H  HCH3  0   0.266  20.5554   6.9503  -3.5128
 ZKD  H8'B  H  HCH3  0   0.269  18.9586   6.8386  -2.7661
 ZKD  HN3   H  HNR6  0   0.424  27.5113   8.2240   5.1853
 ZKD  H2'   H  HCH1  0   0.311  22.4211   7.4992  -2.4817
 ZKD  O2'   O  OH1   0  -0.642  29.6268  11.3652   0.9927
 ZKD  N2'   N  NH1   0  -0.608  21.8136   5.9354  -1.2800
 ZKD  C7'   C  C     0   0.502  20.4969   5.9343  -1.6055
 ZKD  HO2'  H  HOH1  0   0.462  30.0027  11.2511   1.8716
 ZKD  HN2'  H  HNH1  0   0.393  22.0826   5.2309  -0.6063

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
 ZKD  C1B  N1    single  1.448  0.020  1.448
 ZKD  C6   N1    single  1.368  0.020  1.368
 ZKD  N1   C2    single  1.384  0.020  1.384
 ZKD  C2   O2    double  1.212  0.020  1.212
 ZKD  C2   N3    single  1.369  0.020  1.369
 ZKD  C4   N3    single  1.387  0.020  1.387
 ZKD  C5   C4    single  1.443  0.020  1.443
 ZKD  C4   O4    double  1.215  0.020  1.215
 ZKD  C6   C5    double  1.340  0.020  1.340
 ZKD  C5   H5    single  0.930  0.020  1.080
 ZKD  C6   H6    single  0.930  0.020  1.080
 ZKD  O2A  PA    double  1.466  0.020  1.466
 ZKD  O3A  PA    single  1.629  0.020  1.629
 ZKD  PA   O1A   single  1.586  0.020  1.586
 ZKD  PA   O5B   single  1.580  0.020  1.580
 ZKD  O1B  PB    double  1.471  0.020  1.471
 ZKD  O3A  PB    single  1.621  0.020  1.621
 ZKD  O2B  PB    single  1.590  0.020  1.590
 ZKD  PB   S1'   single  2.076  0.020  2.076
 ZKD  S1'  C1'   single  1.868  0.020  1.868
 ZKD  C2'  C1'   single  1.534  0.020  1.534
 ZKD  C1'  O5'   single  1.377  0.020  1.377
 ZKD  C1'  H1'   single  0.970  0.020  1.090
 ZKD  O1A  HO1A  single  0.850  0.020  0.980
 ZKD  C2B  C1B   single  1.533  0.020  1.533
 ZKD  O4B  C1B   single  1.403  0.020  1.403
 ZKD  C1B  H1B   single  0.970  0.020  1.090
 ZKD  C7'  N2'   single  1.356  0.020  1.356
 ZKD  N2'  C2'   single  1.442  0.020  1.442
 ZKD  C2B  O2'   single  1.390  0.020  1.390
 ZKD  O2'  HO2'  single  0.850  0.020  0.980
 ZKD  C2'  C3'   single  1.532  0.020  1.532
 ZKD  C3B  C2B   single  1.534  0.020  1.534
 ZKD  C2B  H2B   single  0.970  0.020  1.090
 ZKD  O2B  HO2B  single  0.850  0.020  0.980
 ZKD  O3'  C3'   single  1.401  0.020  1.401
 ZKD  C3'  C4'   single  1.526  0.020  1.526
 ZKD  C3'  H3'   single  0.970  0.020  1.090
 ZKD  O3'  HO3'  single  0.850  0.020  0.980
 ZKD  C4B  C3B   single  1.538  0.020  1.538
 ZKD  C3B  O3B   single  1.400  0.020  1.400
 ZKD  C3B  H3B   single  0.970  0.020  1.090
 ZKD  O3B  HO3B  single  0.850  0.020  0.980
 ZKD  C4'  O4'   single  1.406  0.020  1.406
 ZKD  C4'  C5'   single  1.534  0.020  1.534
 ZKD  C4'  H4'   single  0.970  0.020  1.090
 ZKD  O4'  HO4'  single  0.850  0.020  0.980
 ZKD  C5B  C4B   single  1.521  0.020  1.521
 ZKD  C4B  O4B   single  1.425  0.020  1.425
 ZKD  C4B  H4B   single  0.970  0.020  1.090
 ZKD  O5'  C5'   single  1.421  0.020  1.421
 ZKD  C5'  C6'   single  1.523  0.020  1.523
 ZKD  C5'  H5'   single  0.970  0.020  1.090
 ZKD  O5B  C5B   single  1.431  0.020  1.431
 ZKD  C5B  H5B   single  0.970  0.020  1.090
 ZKD  C5B  H5BA  single  0.970  0.020  1.090
 ZKD  C6'  O6'   single  1.414  0.020  1.414
 ZKD  C6'  H6'   single  0.970  0.020  1.090
 ZKD  C6'  H6'A  single  0.970  0.020  1.090
 ZKD  O6'  HO6'  single  0.850  0.020  0.980
 ZKD  O7'  C7'   double  1.221  0.020  1.221
 ZKD  C7'  C8'   single  1.508  0.020  1.508
 ZKD  C8'  H8'   single  0.970  0.020  1.090
 ZKD  C8'  H8'A  single  0.970  0.020  1.090
 ZKD  C8'  H8'B  single  0.970  0.020  1.090
 ZKD  N3   HN3   single  0.860  0.020  1.020
 ZKD  N2'  HN2'  single  0.860  0.020  1.020
 ZKD  C2'  H2'   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
 ZKD  C1B   N1   C6    119.59  3.000
 ZKD  C6    N1   C2    120.95  3.000
 ZKD  C1B   N1   C2    119.25  3.000
 ZKD  N3    C2   O2    122.13  3.000
 ZKD  N3    C2   N1    114.49  3.000
 ZKD  O2    C2   N1    123.37  3.000
 ZKD  HN3   N3   C4    116.78  3.000
 ZKD  HN3   N3   C2    114.99  3.000
 ZKD  C4    N3   C2    128.22  3.000
 ZKD  C5    C4   O4    125.96  3.000
 ZKD  O4    C4   N3    120.68  3.000
 ZKD  C5    C4   N3    113.36  3.000
 ZKD  H5    C5   C6    120.66  3.000
 ZKD  H5    C5   C4    119.76  3.000
 ZKD  C6    C5   C4    119.58  3.000
 ZKD  H6    C6   C5    120.50  3.000
 ZKD  H6    C6   N1    116.16  3.000
 ZKD  C5    C6   N1    123.34  3.000
 ZKD  O5B   PA   O3A   103.88  3.000
 ZKD  O5B   PA   O2A   113.07  3.000
 ZKD  O3A   PA   O2A   111.37  3.000
 ZKD  O5B   PA   O1A   102.63  3.000
 ZKD  O3A   PA   O1A   105.75  3.000
 ZKD  O2A   PA   O1A   118.75  3.000
 ZKD  S1'   PB   O3A    96.58  3.000
 ZKD  S1'   PB   O2B   109.28  3.000
 ZKD  O3A   PB   O2B   104.78  3.000
 ZKD  S1'   PB   O1B   116.81  3.000
 ZKD  O2B   PB   O1B   110.97  3.000
 ZKD  O3A   PB   O1B   117.04  3.000
 ZKD  H1'   C1'  S1'   107.16  3.000
 ZKD  H1'   C1'  O5'   107.52  3.000
 ZKD  S1'   C1'  O5'   112.98  3.000
 ZKD  H1'   C1'  C2'   109.30  3.000
 ZKD  O5'   C1'  C2'   112.29  3.000
 ZKD  S1'   C1'  C2'   107.44  3.000
 ZKD  HO1A  O1A  PA    116.12  3.000
 ZKD  H1B   C1B  O4B   111.57  3.000
 ZKD  H1B   C1B  C2B   109.93  3.000
 ZKD  O4B   C1B  C2B   105.08  3.000
 ZKD  H1B   C1B  N1    106.68  3.000
 ZKD  O4B   C1B  N1    108.49  3.000
 ZKD  C2B   C1B  N1    115.17  3.000
 ZKD  H2'   C2'  C3'   109.15  3.000
 ZKD  H2'   C2'  N2'   108.37  3.000
 ZKD  C3'   C2'  N2'   112.50  3.000
 ZKD  H2'   C2'  C1'   108.33  3.000
 ZKD  C3'   C2'  C1'   109.78  3.000
 ZKD  N2'   C2'  C1'   108.61  3.000
 ZKD  H2B   C2B  C3B   107.37  3.000
 ZKD  H2B   C2B  O2'   111.84  3.000
 ZKD  C3B   C2B  O2'   112.15  3.000
 ZKD  H2B   C2B  C1B   109.09  3.000
 ZKD  C3B   C2B  C1B   101.44  3.000
 ZKD  O2'   C2B  C1B   114.29  3.000
 ZKD  HO2B  O2B  PB    116.66  3.000
 ZKD  H3'   C3'  C4'   107.23  3.000
 ZKD  H3'   C3'  O3'   110.77  3.000
 ZKD  C4'   C3'  O3'   112.26  3.000
 ZKD  H3'   C3'  C2'   107.75  3.000
 ZKD  C4'   C3'  C2'   111.09  3.000
 ZKD  O3'   C3'  C2'   107.68  3.000
 ZKD  HO3'  O3'  C3'   108.45  3.000
 ZKD  PB    O3A  PA    137.26  3.000
 ZKD  H3B   C3B  C4B   111.08  3.000
 ZKD  H3B   C3B  O3B   105.55  3.000
 ZKD  C4B   C3B  O3B   113.82  3.000
 ZKD  H3B   C3B  C2B   110.82  3.000
 ZKD  O3B   C3B  C2B   114.20  3.000
 ZKD  C4B   C3B  C2B   101.51  3.000
 ZKD  HO3B  O3B  C3B   111.06  3.000
 ZKD  H4'   C4'  C5'   108.55  3.000
 ZKD  H4'   C4'  O4'   110.98  3.000
 ZKD  C5'   C4'  O4'   111.73  3.000
 ZKD  H4'   C4'  C3'   108.88  3.000
 ZKD  C5'   C4'  C3'   110.04  3.000
 ZKD  O4'   C4'  C3'   106.62  3.000
 ZKD  HO4'  O4'  C4'   107.42  3.000
 ZKD  H4B   C4B  C5B   109.28  3.000
 ZKD  H4B   C4B  O4B   109.10  3.000
 ZKD  C5B   C4B  O4B   107.06  3.000
 ZKD  H4B   C4B  C3B   109.88  3.000
 ZKD  O4B   C4B  C3B   107.09  3.000
 ZKD  C5B   C4B  C3B   114.28  3.000
 ZKD  C4B   O4B  C1B   110.56  3.000
 ZKD  H5'   C5'  C6'   109.32  3.000
 ZKD  H5'   C5'  O5'   109.83  3.000
 ZKD  C6'   C5'  O5'   104.80  3.000
 ZKD  H5'   C5'  C4'   108.54  3.000
 ZKD  C6'   C5'  C4'   113.24  3.000
 ZKD  O5'   C5'  C4'   111.05  3.000
 ZKD  C5'   O5'  C1'   116.19  3.000
 ZKD  H5BA  C5B  H5B   107.56  3.000
 ZKD  H5BA  C5B  O5B   112.16  3.000
 ZKD  H5B   C5B  O5B   106.83  3.000
 ZKD  H5BA  C5B  C4B   110.05  3.000
 ZKD  H5B   C5B  C4B   111.39  3.000
 ZKD  O5B   C5B  C4B   108.82  3.000
 ZKD  C5B   O5B  PA    124.58  3.000
 ZKD  H6'A  C6'  H6'   107.74  3.000
 ZKD  H6'A  C6'  O6'   111.25  3.000
 ZKD  H6'   C6'  O6'   111.14  3.000
 ZKD  H6'A  C6'  C5'   109.14  3.000
 ZKD  H6'   C6'  C5'   108.90  3.000
 ZKD  O6'   C6'  C5'   108.63  3.000
 ZKD  HO6'  O6'  C6'   108.79  3.000
 ZKD  H8'B  C8'  H8'A  108.42  3.000
 ZKD  H8'B  C8'  H8'   108.64  3.000
 ZKD  H8'A  C8'  H8'   107.51  3.000
 ZKD  H8'B  C8'  C7'   109.18  3.000
 ZKD  H8'A  C8'  C7'   111.58  3.000
 ZKD  H8'   C8'  C7'   111.41  3.000
 ZKD  C1'   S1'  PB     99.72  3.000
 ZKD  HO2'  O2'  C2B   108.77  3.000
 ZKD  HN2'  N2'  C7'   114.69  3.000
 ZKD  HN2'  N2'  C2'   117.63  3.000
 ZKD  C7'   N2'  C2'   126.87  3.000
 ZKD  C8'   C7'  O7'   121.85  3.000
 ZKD  C8'   C7'  N2'   117.53  3.000
 ZKD  O7'   C7'  N2'   120.61  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
 ZKD  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 ZKD  CONST_02  C5    C4   N3   C2      0.00   0.0  0
 ZKD  CONST_03  C1B   N1   C2   N3    180.00   0.0  0
 ZKD  CONST_04  C6    N1   C2   N3      0.00   0.0  0
 ZKD  CONST_05  O4    C4   N3   C2    180.00   0.0  0
 ZKD  CONST_06  C1B   N1   C2   O2      0.00   0.0  0
 ZKD  CONST_07  C6    N1   C2   O2    180.00   0.0  0
 ZKD  CONST_08  C4    N3   C2   O2    180.00   0.0  0
 ZKD  CONST_09  HN3   N3   C2   N1    180.00   0.0  0
 ZKD  CONST_10  HN3   N3   C4   C5    180.00   0.0  0
 ZKD  CONST_11  HN3   N3   C2   O2      0.00   0.0  0
 ZKD  CONST_12  HN3   N3   C4   O4      0.00   0.0  0
 ZKD  CONST_13  O7'   C7'  N2'  C2'   180.00   0.0  0
 ZKD  CONST_14  C8'   C7'  N2'  C2'     0.00   0.0  0
 ZKD  CONST_15  HN2'  N2'  C7'  O7'     0.00   0.0  0
 ZKD  CONST_16  HN2'  N2'  C7'  C8'   180.00   0.0  0
 ZKD  Var_01    H5    C5   C6   N1   -179.67  30.0  1
 ZKD  Var_02    H6    C6   N1   C2    178.01  30.0  1
 ZKD  Var_03    H5    C5   C4   N3   -179.81  30.0  1
 ZKD  Var_04    H6    C6   C5   C4   -179.56  30.0  1
 ZKD  Var_05    H6    C6   N1   C1B     3.31  30.0  1
 ZKD  Var_06    H5    C5   C4   O4      0.31  30.0  1
 ZKD  Var_07    C4B   C5B  O5B  PA   -106.24  30.0  3
 ZKD  Var_08    O1B   PB   S1'  C1'   -41.86  30.0  1
 ZKD  Var_09    O3A   PB   S1'  C1'  -166.67  30.0  1
 ZKD  Var_10    O2B   PB   S1'  C1'    85.12  30.0  1
 ZKD  Var_11    O1B   PB   O3A  PA     26.13  30.0  3
 ZKD  Var_12    O2B   PB   O3A  PA    -97.25  30.0  3
 ZKD  Var_13    S1'   PB   O3A  PA    150.78  30.0  3
 ZKD  Var_14    O2A   PA   O3A  PB    132.98  30.0  3
 ZKD  Var_15    O1A   PA   O3A  PB      2.66  30.0  3
 ZKD  Var_16    O5B   PA   O3A  PB   -105.01  30.0  3
 ZKD  Var_17    C5B   O5B  PA   O1A   -62.56  30.0  3
 ZKD  Var_18    C5B   O5B  PA   O2A   168.31  30.0  3
 ZKD  Var_19    C5B   O5B  PA   O3A    47.43  30.0  3
 ZKD  Var_20    H5B   C5B  O5B  PA    133.38  30.0  3
 ZKD  Var_21    H5BA  C5B  O5B  PA     15.76  30.0  3
 ZKD  Var_22    H8'   C8'  C7'  N2'   -62.60  30.0  3
 ZKD  Var_23    H8'A  C8'  C7'  N2'    57.58  30.0  3
 ZKD  Var_24    H8'B  C8'  C7'  N2'   177.40  30.0  3
 ZKD  Var_25    H8'   C8'  C7'  O7'   118.71  30.0  3
 ZKD  Var_26    H8'A  C8'  C7'  O7'  -121.12  30.0  3
 ZKD  Var_27    H8'B  C8'  C7'  O7'    -1.29  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
 ZKD  chir_03  C1'  S1'  C2'  O5'  positiv
 ZKD  chir_04  C1B  N1   C2B  O4B  negativ
 ZKD  chir_05  C2'  C1'  N2'  C3'  negativ
 ZKD  chir_06  C2B  C1B  O2'  C3B  positiv
 ZKD  chir_07  C3'  C2'  O3'  C4'  negativ
 ZKD  chir_08  C3B  C2B  C4B  O3B  negativ
 ZKD  chir_09  C4'  C3'  O4'  C5'  positiv
 ZKD  chir_10  C4B  C3B  C5B  O4B  negativ
 ZKD  chir_11  C5'  C4'  O5'  C6'  positiv
 ZKD  chir_12  PA   O3A  O1A  O5B  both
 ZKD  chir_13  PB   O1B  O3A  O2B  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
 ZKD  plan-1  C2'   0.020
 ZKD  plan-1  O7'   0.020
 ZKD  plan-1  C8'   0.020
 ZKD  plan-1  N2'   0.020
 ZKD  plan-1  C7'   0.020
 ZKD  plan-1  HN2'  0.020
 ZKD  plan-2  N1    0.020
 ZKD  plan-2  C2    0.020
 ZKD  plan-2  O2    0.020
 ZKD  plan-2  N3    0.020
 ZKD  plan-2  C4    0.020
 ZKD  plan-2  O4    0.020
 ZKD  plan-2  C5    0.020
 ZKD  plan-2  C6    0.020
 ZKD  plan-2  C1B   0.020
 ZKD  plan-2  HN3   0.020

