# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Nov 26 22:21:11 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: 5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C=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
 ZXW  ZXW  "5'-O-[(S)-{[(R)-{[(R)-[(2-{[(2S)-2-amino-3-oxopropyl]amino}-2-oxoethyl)sulfanyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine"  ligand  64  40  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZXW
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
 ZXW  N    N  NH2   0  -0.781  -34.3751   4.3766  27.1246
 ZXW  CA   C  CH1   0  -0.206  -33.9898   5.5991  26.4627
 ZXW  CB   C  CH2   0  -0.313  -33.1662   5.3016  25.2031
 ZXW  O2A  O  O     0  -0.667  -35.2954   2.1803  16.7057
 ZXW  PA   P  P     0   1.488  -34.1804   1.3370  17.1569
 ZXW  O1A  O  OH1   0  -0.701  -32.7364   1.9602  17.2927
 ZXW  O3A  O  O2    0  -0.683  -34.4470   0.7162  18.6502
 ZXW  PB   P  P     0   1.488  -35.8330   0.6512  19.4556
 ZXW  O1B  O  O     0  -0.659  -36.9811   0.0336  18.7824
 ZXW  O2B  O  OH1   0  -0.704  -35.2959   0.0003  20.7913
 ZXW  O3B  O  O2    0  -0.696  -36.0130   2.2212  19.8042
 ZXW  PG   P  P     0   1.295  -37.3145   3.0056  20.3846
 ZXW  O1G  O  O     0  -0.641  -38.2914   3.4616  19.3843
 ZXW  O3G  O  OH1   0  -0.734  -37.7791   1.9119  21.4498
 ZXW  S2G  S  S2    0  -0.120  -36.4926   4.6202  21.3573
 ZXW  C32  C  CH2   0  -0.709  -35.3504   3.7939  22.5066
 ZXW  C33  C  C     0   0.587  -34.7332   4.8774  23.3719
 ZXW  O35  O  O     0  -0.472  -35.0347   6.0520  23.2395
 ZXW  N34  N  NH1   0  -0.625  -33.8467   4.4311  24.2703
 ZXW  O5'  O  O2    0  -0.572  -33.7986   0.0610  16.3051
 ZXW  C5'  C  CH2   0  -0.225  -34.7348  -0.9870  16.0188
 ZXW  C4'  C  CH1   0   0.032  -34.1506  -2.3298  16.3725
 ZXW  O4'  O  O2    0  -0.494  -33.0048  -2.6048  15.5748
 ZXW  C1'  C  CH1   0   0.183  -32.0612  -3.3377  16.2978
 ZXW  C2'  C  CH1   0  -0.048  -32.7034  -3.6899  17.6407
 ZXW  O2'  O  OH1   0  -0.657  -33.3897  -4.8981  17.4716
 ZXW  C3'  C  CH1   0  -0.040  -33.6733  -2.5168  17.8095
 ZXW  O3'  O  OH1   0  -0.653  -34.7650  -2.7811  18.6424
 ZXW  N9   N  NR5   0  -0.538  -30.8586  -2.5311  16.4647
 ZXW  C8   C  CR15  0   0.099  -30.6631  -1.2055  16.1850
 ZXW  N7   N  N     0  -0.450  -29.4442  -0.8072  16.4089
 ZXW  C5   C  CR56  0  -0.001  -28.7951  -1.9269  16.8563
 ZXW  C6   C  CR6   0   0.456  -27.4684  -2.1738  17.2546
 ZXW  N6   N  NH2   0  -0.816  -26.5301  -1.2261  17.2648
 ZXW  N1   N  N     0  -0.471  -27.1500  -3.4156  17.6374
 ZXW  C2   C  CR16  0   0.038  -28.0871  -4.3598  17.6247
 ZXW  N3   N  N     0  -0.459  -29.3568  -4.2530  17.2727
 ZXW  C4   C  CR56  0   0.485  -29.6568  -3.0112  16.8954
 ZXW  C    C  C1    0   0.168  -35.1154   6.5616  26.1494
 ZXW  O    O  O     0  -0.373  -36.2767   6.3499  26.3895
 ZXW  H1   H  HNH2  0   0.357  -34.8051   4.5869  28.0161
 ZXW  H2   H  HNH2  0   0.346  -35.0835   3.8969  26.5823
 ZXW  H4   H  HCH1  0   0.278  -33.3153   6.1625  27.1214
 ZXW  H5   H  HCH2  0   0.279  -32.2474   4.8023  25.5039
 ZXW  H6   H  HCH2  0   0.263  -32.8840   6.2294  24.7042
 ZXW  H7   H  HOH1  0   0.514  -32.7231   2.9010  17.5216
 ZXW  H8   H  HOH1  0   0.514  -35.9294  -0.5748  21.2450
 ZXW  H9   H  HOH1  0   0.510  -38.6446   2.0730  21.8550
 ZXW  H10  H  HCH2  0   0.327  -35.8853   3.0773  23.1311
 ZXW  H11  H  HCH2  0   0.328  -34.5749   3.2583  21.9576
 ZXW  H12  H  HNH1  0   0.415  -33.6638   3.4417  24.3316
 ZXW  H13  H  HCH2  0   0.261  -35.6719  -0.8653  16.5674
 ZXW  H14  H  HCH2  0   0.284  -34.9704  -0.9405  14.9552
 ZXW  H15  H  HCH1  0   0.257  -34.9368  -3.0658  16.1582
 ZXW  H16  H  HCH1  0   0.283  -31.7714  -4.2391  15.7500
 ZXW  H17  H  HCH1  0   0.263  -31.9635  -3.7476  18.4479
 ZXW  H18  H  HOH1  0   0.451  -34.1148  -4.9227  18.1079
 ZXW  H19  H  HCH1  0   0.254  -33.1064  -1.6425  18.1481
 ZXW  H20  H  HOH1  0   0.467  -34.5043  -2.6356  19.5580
 ZXW  H21  H  HCR5  0   0.296  -31.4549  -0.5775  15.8129
 ZXW  H22  H  HNH2  0   0.402  -25.5878  -1.4462  17.5375
 ZXW  H23  H  HNH2  0   0.410  -26.7336  -0.2897  16.9622
 ZXW  H24  H  HCR6  0   0.249  -27.7612  -5.3435  17.9458
 ZXW  H25  H  H     0   0.182  -34.7847   7.5186  25.7063

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
 ZXW  N1   C2   aromatic  1.330  0.020  1.330
 ZXW  N1   C6   aromatic  1.338  0.020  1.338
 ZXW  N6   C6   single    1.334  0.020  1.334
 ZXW  C2   N3   aromatic  1.322  0.020  1.322
 ZXW  C6   C5   aromatic  1.407  0.020  1.407
 ZXW  N3   C4   aromatic  1.332  0.020  1.332
 ZXW  C5   C4   aromatic  1.386  0.020  1.386
 ZXW  C5   N7   aromatic  1.369  0.020  1.369
 ZXW  C4   N9   aromatic  1.364  0.020  1.364
 ZXW  O4'  C1'  single    1.397  0.020  1.397
 ZXW  O4'  C4'  single    1.423  0.020  1.423
 ZXW  N7   C8   aromatic  1.302  0.020  1.302
 ZXW  O2A  PA   double    1.469  0.020  1.469
 ZXW  N9   C8   aromatic  1.369  0.020  1.369
 ZXW  N9   C1'  single    1.458  0.020  1.458
 ZXW  O1A  PA   single    1.579  0.020  1.579
 ZXW  C5'  O5'  single    1.434  0.020  1.434
 ZXW  C5'  C4'  single    1.506  0.020  1.506
 ZXW  C1'  C2'  single    1.530  0.020  1.530
 ZXW  O5'  PA   single    1.581  0.020  1.581
 ZXW  C4'  C3'  single    1.526  0.020  1.526
 ZXW  PA   O3A  single    1.639  0.020  1.639
 ZXW  C2'  C3'  single    1.531  0.020  1.531
 ZXW  C2'  O2'  single    1.400  0.020  1.400
 ZXW  C3'  O3'  single    1.398  0.020  1.398
 ZXW  O3A  PB   single    1.604  0.020  1.604
 ZXW  O3B  PB   single    1.618  0.020  1.618
 ZXW  O3B  PG   single    1.627  0.020  1.627
 ZXW  PB   O1B  double    1.467  0.020  1.467
 ZXW  PB   O2B  single    1.580  0.020  1.580
 ZXW  O1G  PG   double    1.471  0.020  1.471
 ZXW  PG   O3G  single    1.596  0.020  1.596
 ZXW  PG   S2G  single    2.056  0.020  2.056
 ZXW  S2G  C32  single    1.819  0.020  1.819
 ZXW  C32  C33  single    1.518  0.020  1.518
 ZXW  O35  C33  double    1.220  0.020  1.220
 ZXW  C33  N34  single    1.339  0.020  1.339
 ZXW  N34  CB   single    1.446  0.020  1.446
 ZXW  O    C    double    1.205  0.020  1.205
 ZXW  CB   CA   single    1.534  0.020  1.534
 ZXW  N    CA   single    1.443  0.020  1.443
 ZXW  C    CA   single    1.514  0.020  1.514
 ZXW  N    H1   single    0.890  0.020  1.040
 ZXW  N    H2   single    0.890  0.020  1.040
 ZXW  CA   H4   single    0.970  0.020  1.090
 ZXW  CB   H5   single    0.970  0.020  1.090
 ZXW  CB   H6   single    0.970  0.020  1.090
 ZXW  O1A  H7   single    0.850  0.020  0.980
 ZXW  O2B  H8   single    0.850  0.020  0.980
 ZXW  O3G  H9   single    0.850  0.020  0.980
 ZXW  C32  H10  single    0.970  0.020  1.090
 ZXW  C32  H11  single    0.970  0.020  1.090
 ZXW  N34  H12  single    0.860  0.020  1.020
 ZXW  C5'  H13  single    0.970  0.020  1.090
 ZXW  C5'  H14  single    0.970  0.020  1.090
 ZXW  C4'  H15  single    0.970  0.020  1.090
 ZXW  C1'  H16  single    0.970  0.020  1.090
 ZXW  C2'  H17  single    0.970  0.020  1.090
 ZXW  O2'  H18  single    0.850  0.020  0.980
 ZXW  C3'  H19  single    0.970  0.020  1.090
 ZXW  O3'  H20  single    0.850  0.020  0.980
 ZXW  C8   H21  single    0.930  0.020  1.080
 ZXW  N6   H22  single    0.860  0.020  1.020
 ZXW  N6   H23  single    0.860  0.020  1.020
 ZXW  C2   H24  single    0.930  0.020  1.080
 ZXW  C    H25  single    0.930  0.020  1.080

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
 ZXW  H2   N    H1   105.83  3.000
 ZXW  H2   N    CA   110.03  3.000
 ZXW  H1   N    CA   109.98  3.000
 ZXW  H4   CA   C    104.75  3.000
 ZXW  H4   CA   CB   105.20  3.000
 ZXW  C    CA   CB   110.64  3.000
 ZXW  H4   CA   N    108.88  3.000
 ZXW  C    CA   N    115.80  3.000
 ZXW  CB   CA   N    110.84  3.000
 ZXW  H6   CB   H5   107.35  3.000
 ZXW  H6   CB   N34  109.80  3.000
 ZXW  H5   CB   N34  107.43  3.000
 ZXW  H6   CB   CA   110.46  3.000
 ZXW  H5   CB   CA   108.38  3.000
 ZXW  N34  CB   CA   113.19  3.000
 ZXW  O5'  PA   O3A  102.97  3.000
 ZXW  O3A  PA   O1A  102.70  3.000
 ZXW  O5'  PA   O1A   98.28  3.000
 ZXW  O3A  PA   O2A  111.95  3.000
 ZXW  O5'  PA   O2A  118.76  3.000
 ZXW  O1A  PA   O2A  119.61  3.000
 ZXW  H7   O1A  PA   114.61  3.000
 ZXW  PB   O3A  PA   127.82  3.000
 ZXW  O3B  PB   O2B  104.80  3.000
 ZXW  O2B  PB   O1B  118.72  3.000
 ZXW  O3B  PB   O1B  114.85  3.000
 ZXW  O2B  PB   O3A   98.47  3.000
 ZXW  O1B  PB   O3A  117.56  3.000
 ZXW  O3B  PB   O3A   99.49  3.000
 ZXW  H8   O2B  PB   114.72  3.000
 ZXW  PG   O3B  PB   129.32  3.000
 ZXW  S2G  PG   O3G  109.80  3.000
 ZXW  S2G  PG   O1G  110.11  3.000
 ZXW  O3G  PG   O1G  118.24  3.000
 ZXW  S2G  PG   O3B  103.16  3.000
 ZXW  O3G  PG   O3B   98.08  3.000
 ZXW  O1G  PG   O3B  116.00  3.000
 ZXW  H9   O3G  PG   115.16  3.000
 ZXW  C32  S2G  PG   101.14  3.000
 ZXW  H11  C32  H10  108.32  3.000
 ZXW  H11  C32  C33  110.39  3.000
 ZXW  H10  C32  C33  110.00  3.000
 ZXW  H11  C32  S2G  110.59  3.000
 ZXW  H10  C32  S2G  110.63  3.000
 ZXW  C33  C32  S2G  106.93  3.000
 ZXW  N34  C33  O35  123.89  3.000
 ZXW  N34  C33  C32  114.45  3.000
 ZXW  O35  C33  C32  121.67  3.000
 ZXW  H12  N34  C33  119.22  3.000
 ZXW  H12  N34  CB   117.80  3.000
 ZXW  C33  N34  CB   122.94  3.000
 ZXW  C5'  O5'  PA   122.66  3.000
 ZXW  H14  C5'  H13  107.44  3.000
 ZXW  H14  C5'  C4'  110.54  3.000
 ZXW  H13  C5'  C4'  108.30  3.000
 ZXW  H14  C5'  O5'  107.73  3.000
 ZXW  H13  C5'  O5'  112.22  3.000
 ZXW  C4'  C5'  O5'  110.57  3.000
 ZXW  H15  C4'  C3'  109.00  3.000
 ZXW  H15  C4'  O4'  109.73  3.000
 ZXW  C3'  C4'  O4'  104.62  3.000
 ZXW  H15  C4'  C5'  105.90  3.000
 ZXW  C3'  C4'  C5'  116.85  3.000
 ZXW  O4'  C4'  C5'  110.67  3.000
 ZXW  C1'  O4'  C4'  110.81  3.000
 ZXW  H16  C1'  N9   107.15  3.000
 ZXW  H16  C1'  C2'  111.17  3.000
 ZXW  N9   C1'  C2'  111.92  3.000
 ZXW  H16  C1'  O4'  110.62  3.000
 ZXW  C2'  C1'  O4'  106.96  3.000
 ZXW  N9   C1'  O4'  109.05  3.000
 ZXW  H17  C2'  C3'  112.74  3.000
 ZXW  H17  C2'  O2'  111.98  3.000
 ZXW  C3'  C2'  O2'  111.35  3.000
 ZXW  H17  C2'  C1'  112.03  3.000
 ZXW  O2'  C2'  C1'  107.37  3.000
 ZXW  C3'  C2'  C1'  100.74  3.000
 ZXW  H18  O2'  C2'  108.10  3.000
 ZXW  H19  C3'  O3'  111.76  3.000
 ZXW  H19  C3'  C2'  108.52  3.000
 ZXW  O3'  C3'  C2'  114.54  3.000
 ZXW  H19  C3'  C4'  110.80  3.000
 ZXW  O3'  C3'  C4'  109.87  3.000
 ZXW  C2'  C3'  C4'  100.85  3.000
 ZXW  H20  O3'  C3'  109.05  3.000
 ZXW  C4   N9   C8   106.24  3.000
 ZXW  C8   N9   C1'  129.07  3.000
 ZXW  C4   N9   C1'  124.63  3.000
 ZXW  H21  C8   N7   124.71  3.000
 ZXW  H21  C8   N9   122.03  3.000
 ZXW  N7   C8   N9   113.26  3.000
 ZXW  C5   N7   C8   104.47  3.000
 ZXW  C4   C5   C6   116.17  3.000
 ZXW  C4   C5   N7   110.75  3.000
 ZXW  C6   C5   N7   133.07  3.000
 ZXW  N1   C6   N6   119.34  3.000
 ZXW  N6   C6   C5   122.74  3.000
 ZXW  N1   C6   C5   117.92  3.000
 ZXW  H23  N6   H22  118.40  3.000
 ZXW  H23  N6   C6   121.16  3.000
 ZXW  H22  N6   C6   120.38  3.000
 ZXW  C2   N1   C6   119.23  3.000
 ZXW  H24  C2   N3   116.14  3.000
 ZXW  H24  C2   N1   115.41  3.000
 ZXW  N3   C2   N1   128.45  3.000
 ZXW  C4   N3   C2   111.54  3.000
 ZXW  N3   C4   C5   126.69  3.000
 ZXW  C5   C4   N9   105.28  3.000
 ZXW  N3   C4   N9   128.03  3.000
 ZXW  H25  C    O    121.37  3.000
 ZXW  H25  C    CA   114.27  3.000
 ZXW  O    C    CA   124.32  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
 ZXW  CONST_01  C2   N3   C4   N9    180.00   0.0  0
 ZXW  CONST_02  C6   C5   C4   N9    180.00   0.0  0
 ZXW  CONST_03  N7   C5   C4   N9      0.00   0.0  0
 ZXW  CONST_04  C5   N7   C8   N9      0.00   0.0  0
 ZXW  CONST_05  C6   C5   N7   C8    180.00   0.0  0
 ZXW  CONST_06  C4   C5   N7   C8      0.00   0.0  0
 ZXW  CONST_07  N3   C4   N9   C8    180.00   0.0  0
 ZXW  CONST_08  C5   C4   N9   C8      0.00   0.0  0
 ZXW  CONST_09  N1   C6   C5   N7    180.00   0.0  0
 ZXW  CONST_10  N3   C4   C5   N7    180.00   0.0  0
 ZXW  CONST_11  C4   N9   C8   N7      0.00   0.0  0
 ZXW  CONST_12  C2   N1   C6   C5      0.00   0.0  0
 ZXW  CONST_13  C2   N3   C4   C5      0.00   0.0  0
 ZXW  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 ZXW  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 ZXW  CONST_16  C4   N3   C2   N1      0.00   0.0  0
 ZXW  CONST_17  C4   C5   C6   N1      0.00   0.0  0
 ZXW  CONST_18  N3   C4   N9   C1'     0.00   0.0  0
 ZXW  CONST_19  C5   C4   N9   C1'   180.00   0.0  0
 ZXW  CONST_20  N7   C8   N9   C1'   180.00   0.0  0
 ZXW  CONST_21  N6   C6   C5   N7      0.00   0.0  0
 ZXW  CONST_22  C2   N1   C6   N6    180.00   0.0  0
 ZXW  CONST_23  C4   C5   C6   N6    180.00   0.0  0
 ZXW  CONST_24  H21  C8   N9   C1'     0.00   0.0  0
 ZXW  CONST_25  H21  C8   N7   C5    180.00   0.0  0
 ZXW  CONST_26  H24  C2   N1   C6    180.00   0.0  0
 ZXW  CONST_27  H24  C2   N3   C4    180.00   0.0  0
 ZXW  CONST_28  H21  C8   N9   C4    180.00   0.0  0
 ZXW  CONST_29  H22  N6   C6   C5    180.00   0.0  0
 ZXW  CONST_30  H23  N6   C6   C5      0.00   0.0  0
 ZXW  CONST_31  H22  N6   C6   N1      0.00   0.0  0
 ZXW  CONST_32  H23  N6   C6   N1    180.00   0.0  0
 ZXW  CONST_33  C32  C33  N34  CB    180.00   0.0  0
 ZXW  CONST_34  O35  C33  N34  CB      0.00   0.0  0
 ZXW  CONST_35  H12  N34  C33  C32     0.00   0.0  0
 ZXW  CONST_36  H12  N34  C33  O35   180.00   0.0  0
 ZXW  Var_01    C4'  C5'  O5'  PA   -129.09  30.0  1
 ZXW  Var_02    C33  N34  CB   CA     83.80  30.0  1
 ZXW  Var_03    C5'  O5'  PA   O2A   -57.46  30.0  1
 ZXW  Var_04    PB   O3A  PA   O2A    15.04  30.0  3
 ZXW  Var_05    O3B  PB   O3A  PA    -70.95  30.0  3
 ZXW  Var_06    O1B  PB   O3A  PA     53.65  30.0  3
 ZXW  Var_07    O2B  PB   O3A  PA   -177.61  30.0  3
 ZXW  Var_08    C5'  O5'  PA   O1A   172.03  30.0  1
 ZXW  Var_09    PB   O3A  PA   O1A   144.61  30.0  3
 ZXW  Var_10    C5'  O5'  PA   O3A    66.87  30.0  1
 ZXW  Var_11    PG   O3B  PB   O3A   167.98  30.0  1
 ZXW  Var_12    O5'  PA   O3A  PB   -113.65  30.0  2
 ZXW  Var_13    O1G  PG   O3B  PB    -85.91  30.0  3
 ZXW  Var_14    O3G  PG   O3B  PB     41.02  30.0  3
 ZXW  Var_15    S2G  PG   O3B  PB    153.64  30.0  3
 ZXW  Var_16    PG   O3B  PB   O1B    41.52  30.0  1
 ZXW  Var_17    PG   O3B  PB   O2B   -90.55  30.0  1
 ZXW  Var_18    C32  S2G  PG   O3B   -55.58  30.0  3
 ZXW  Var_19    C33  C32  S2G  PG   -176.10  30.0  3
 ZXW  Var_20    C32  S2G  PG   O1G  -179.98  30.0  3
 ZXW  Var_21    C32  S2G  PG   O3G    48.17  30.0  3
 ZXW  Var_22    O35  C33  C32  S2G     0.66  30.0  3
 ZXW  Var_23    N34  C33  C32  S2G  -179.23  30.0  3
 ZXW  Var_24    H12  N34  CB   CA    -93.82  30.0  1
 ZXW  Var_25    H13  C5'  O5'  PA     -8.04  30.0  1
 ZXW  Var_26    H14  C5'  O5'  PA    110.02  30.0  1
 ZXW  Var_27    H10  C32  S2G  PG    -56.33  30.0  3
 ZXW  Var_28    H11  C32  S2G  PG     63.67  30.0  3
 ZXW  Var_29    H5   CB   N34  C33  -156.59  30.0  3
 ZXW  Var_30    H6   CB   N34  C33   -40.15  30.0  3
 ZXW  Var_31    H10  C32  C33  O35  -119.51  30.0  2
 ZXW  Var_32    H11  C32  C33  O35   121.01  30.0  2
 ZXW  Var_33    H10  C32  C33  N34    60.59  30.0  2
 ZXW  Var_34    H11  C32  C33  N34   -58.88  30.0  2

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
 ZXW  chir_01  CA   CB   N    C    positiv
 ZXW  chir_05  C4'  O4'  C5'  C3'  positiv
 ZXW  chir_06  C1'  O4'  N9   C2'  negativ
 ZXW  chir_07  C2'  O2'  C1'  C3'  negativ
 ZXW  chir_08  C3'  O3'  C4'  C2'  positiv
 ZXW  chir_09  PA   O1A  O5'  O3A  both
 ZXW  chir_10  PB   O3B  O1B  O2B  both
 ZXW  chir_11  PG   O3B  O1G  O3G  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
 ZXW  plan-1  C1'  0.020
 ZXW  plan-1  N9   0.020
 ZXW  plan-1  C8   0.020
 ZXW  plan-1  N7   0.020
 ZXW  plan-1  C5   0.020
 ZXW  plan-1  C6   0.020
 ZXW  plan-1  N6   0.020
 ZXW  plan-1  N1   0.020
 ZXW  plan-1  C2   0.020
 ZXW  plan-1  N3   0.020
 ZXW  plan-1  C4   0.020
 ZXW  plan-1  H21  0.020
 ZXW  plan-1  H24  0.020
 ZXW  plan-2  C6   0.020
 ZXW  plan-2  N6   0.020
 ZXW  plan-2  H22  0.020
 ZXW  plan-2  H23  0.020
 ZXW  plan-3  CB   0.020
 ZXW  plan-3  C32  0.020
 ZXW  plan-3  C33  0.020
 ZXW  plan-3  O35  0.020
 ZXW  plan-3  N34  0.020
 ZXW  plan-3  H12  0.020
 ZXW  plan-4  CA   0.020
 ZXW  plan-4  C    0.020
 ZXW  plan-4  O    0.020
 ZXW  plan-4  H25  0.020

