# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 23:11:54 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (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]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=C(C(=O)NC3=O)c4sc(C=O)cc4
#
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
 3GW  3GW  '(2R,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl {(2R,3S,4R,5R)-5-[5-(5-formylthiophen-2-yl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-3,4-dihydroxytetrahydrofuran-2-yl}methyl dihydrogen diphosphate (non-preferred name)'  ligand  73  46  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3GW
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
 3GW  CBD  C  C1     0   0.135  -8.6276   3.0242   3.0606
 3GW  OAD  O  O      0  -0.399  -8.9491   2.2867   3.9683
 3GW  CBE  C  CR5    0  -0.285  -7.6971   2.6636   2.0161
 3GW  SBB  S  S2     0   0.274  -6.9711   1.1043   1.9756
 3GW  CAP  C  CR15   0  -0.170  -7.2790   3.4383   0.9641
 3GW  CAQ  C  CR15   0  -0.204  -6.3589   2.7777   0.1294
 3GW  CBF  C  CR5    0  -0.185  -6.0746   1.5030   0.5609
 3GW  CBG  C  C      0  -0.189  -5.1548   0.5366  -0.0194
 3GW  CAR  C  C1     0   0.079  -4.4197  -0.2984   0.7500
 3GW  CBH  C  C      0   0.560  -5.0004   0.4512  -1.4638
 3GW  OAE  O  O      0  -0.434  -5.5794   1.1353  -2.2821
 3GW  NAV  N  NH1    0  -0.736  -4.1030  -0.5183  -1.8663
 3GW  CBI  C  C      0   0.755  -3.3691  -1.3830  -1.0976
 3GW  OAF  O  O      0  -0.451  -2.6196  -2.1961  -1.5842
 3GW  NBS  N  NT     0  -0.579  -3.5662  -1.2404   0.2673
 3GW  C1'  C  CH1    0   0.236  -2.7968  -2.0384   1.2176
 3GW  O4'  O  O2     0  -0.482  -1.4404  -1.7618   1.0906
 3GW  C2'  C  CH1    0  -0.060  -2.9537  -3.5548   1.1104
 3GW  O2'  O  OH1    0  -0.657  -4.1143  -3.9494   1.7852
 3GW  C3'  C  CH1    0  -0.037  -1.6481  -4.0140   1.7725
 3GW  O3'  O  OH1    0  -0.670  -1.7497  -3.9505   3.1723
 3GW  C4'  C  CH1    0  -0.025  -0.6647  -2.9461   1.3056
 3GW  C5'  C  CH2    0  -0.145   0.0918  -3.3400   0.0536
 3GW  O5'  O  O2     0  -0.612   0.8627  -2.2405  -0.3680
 3GW  PBT  P  P      0   1.363   2.2666  -2.5409  -1.1680
 3GW  OAN  O  OP    -1  -0.791   3.2078  -3.2811  -0.2677
 3GW  OAG  O  O      0  -0.799   1.9753  -3.0712  -2.5377
 3GW  OBA  O  O2     0  -0.740   2.6804  -0.9582  -1.2457
 3GW  PBU  P  P      0   1.364   3.4789  -0.2424  -2.4922
 3GW  OAO  O  O      0  -0.779   2.5005   0.2063  -3.5247
 3GW  OAH  O  OP    -1  -0.799   4.6957  -1.0404  -2.8333
 3GW  O1   O  O2     0  -0.634   3.9086   1.1296  -1.6801
 3GW  C1   C  CH1    0   0.286   5.0786   1.2251  -0.9145
 3GW  O5   O  O2     0  -0.492   5.9913   2.0753  -1.5293
 3GW  C5   C  CH1    0  -0.004   5.5742   3.4258  -1.6441
 3GW  C6   C  CH2    0  -0.175   6.6573   4.1819  -2.3822
 3GW  O6   O  OH1    0  -0.668   6.7215   3.7120  -3.7070
 3GW  C4   C  CH1    0  -0.042   5.2816   4.0284  -0.2690
 3GW  O4   O  OH1    0  -0.672   6.4233   4.0877   0.5531
 3GW  C3   C  CH1    0   0.057   4.2283   3.1688   0.4314
 3GW  O3   O  OH1    0  -0.663   3.9568   3.5955   1.7387
 3GW  C2   C  CH1    0  -0.150   4.7107   1.7220   0.4915
 3GW  N2   N  NH1    0  -0.620   3.7290   0.8495   1.0774
 3GW  CBC  C  C      0   0.514   3.9658   0.0260   2.1143
 3GW  CAA  C  CH3    0  -0.790   2.8462  -0.9342   2.4268
 3GW  OAC  O  O      0  -0.512   5.0141   0.0238   2.7477
 3GW  H1   H  H      0   0.203  -9.0345   4.0445   2.9681
 3GW  H4   H  HCR5   0   0.286  -7.6201   4.4524   0.8067
 3GW  H5   H  HCR5   0   0.275  -5.9050   3.2283  -0.7389
 3GW  H7   H  H      0   0.331  -4.4717  -0.2441   1.8297
 3GW  H8   H  HNH1   0   0.433  -3.9646  -0.6138  -2.8656
 3GW  H9   H  HCH1   0   0.254  -3.1698  -1.7273   2.2004
 3GW  H10  H  HCH1   0   0.271  -2.9636  -3.8809   0.0688
 3GW  H11  H  HOH1   0   0.470  -4.3871  -4.8109   1.4547
 3GW  H12  H  HCH1   0   0.249  -1.3545  -5.0167   1.4350
 3GW  H13  H  HOH1   0   0.448  -2.6011  -4.3281   3.4241
 3GW  H14  H  HCH1   0   0.253   0.0643  -2.7347   2.0949
 3GW  H15  H  HCH2   0   0.211   0.7171  -4.2027   0.3134
 3GW  H16  H  HCH2   0   0.219  -0.5914  -3.6574  -0.7392
 3GW  H19  H  HCH1   0   0.240   5.5782   0.2552  -0.8354
 3GW  H20  H  HCH1   0   0.226   4.6512   3.4954  -2.2361
 3GW  H21  H  HCH2   0   0.204   6.4075   5.2513  -2.3438
 3GW  H22  H  HCH2   0   0.199   7.6163   4.0532  -1.8640
 3GW  H23  H  HOH1   0   0.456   7.4514   4.1576  -4.1459
 3GW  H24  H  HCH1   0   0.237   4.8590   5.0320  -0.4293
 3GW  H25  H  HOH1   0   0.456   6.9786   4.8159   0.2613
 3GW  H26  H  HCH1   0   0.217   3.3214   3.2096  -0.1892
 3GW  H27  H  HOH1   0   0.451   3.5268   4.4554   1.6932
 3GW  H28  H  HCH1   0   0.270   5.6074   1.6731   1.1109
 3GW  H29  H  HNH1   0   0.398   2.8708   0.7192   0.5652
 3GW  H30  H  HCH3   0   0.243   1.8814  -0.6124   2.0402
 3GW  H31  H  HCH3   0   0.272   3.0736  -1.8960   1.9646
 3GW  H32  H  HCH3   0   0.252   2.7710  -1.0796   3.5026

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
 3GW  O4   C4   single    1.408  0.020  1.408
 3GW  C6   O6   single    1.407  0.020  1.407
 3GW  C6   C5   single    1.513  0.020  1.513
 3GW  C4   C5   single    1.530  0.020  1.530
 3GW  C4   C3   single    1.529  0.020  1.529
 3GW  C5   O5   single    1.418  0.020  1.418
 3GW  O3   C3   single    1.402  0.020  1.402
 3GW  C3   C2   single    1.526  0.020  1.526
 3GW  O5   C1   single    1.391  0.020  1.391
 3GW  C2   C1   single    1.536  0.020  1.536
 3GW  C2   N2   single    1.438  0.020  1.438
 3GW  C1   O1   single    1.401  0.020  1.401
 3GW  OAC  CBC  double    1.225  0.020  1.225
 3GW  N2   CBC  single    1.345  0.020  1.345
 3GW  O1   PBU  single    1.651  0.020  1.651
 3GW  CBC  CAA  single    1.508  0.020  1.508
 3GW  OAO  PBU  deloc     1.491  0.020  1.491
 3GW  PBU  OBA  single    1.644  0.020  1.644
 3GW  PBU  OAH  deloc     1.495  0.020  1.495
 3GW  OBA  PBT  single    1.638  0.020  1.638
 3GW  C5'  O5'  single    1.408  0.020  1.408
 3GW  C5'  C4'  single    1.515  0.020  1.515
 3GW  O5'  PBT  single    1.644  0.020  1.644
 3GW  O4'  C4'  single    1.432  0.020  1.432
 3GW  O4'  C1'  single    1.390  0.020  1.390
 3GW  C4'  C3'  single    1.525  0.020  1.525
 3GW  PBT  OAG  deloc     1.497  0.020  1.497
 3GW  PBT  OAN  deloc     1.498  0.020  1.498
 3GW  CAP  CAQ  aromatic  1.407  0.020  1.407
 3GW  CAP  CBE  aromatic  1.372  0.020  1.372
 3GW  CAQ  CBF  aromatic  1.375  0.020  1.375
 3GW  CBE  CBD  single    1.445  0.020  1.445
 3GW  CBE  SBB  aromatic  1.720  0.020  1.720
 3GW  CBD  OAD  double    1.213  0.020  1.213
 3GW  C1'  NBS  single    1.460  0.020  1.460
 3GW  C1'  C2'  single    1.528  0.020  1.528
 3GW  CAR  NBS  single    1.360  0.020  1.360
 3GW  CAR  CBG  double    1.353  0.020  1.353
 3GW  C3'  O3'  single    1.405  0.020  1.405
 3GW  C3'  C2'  single    1.534  0.020  1.534
 3GW  CBF  CBG  single    1.455  0.020  1.455
 3GW  CBF  SBB  aromatic  1.722  0.020  1.722
 3GW  NBS  CBI  single    1.386  0.020  1.386
 3GW  CBG  CBH  single    1.455  0.020  1.455
 3GW  O2'  C2'  single    1.399  0.020  1.399
 3GW  CBI  OAF  double    1.208  0.020  1.208
 3GW  CBI  NAV  single    1.370  0.020  1.370
 3GW  CBH  NAV  single    1.381  0.020  1.381
 3GW  CBH  OAE  double    1.214  0.020  1.214
 3GW  CBD  H1   single    0.930  0.020  1.080
 3GW  CAP  H4   single    0.930  0.020  1.080
 3GW  CAQ  H5   single    0.930  0.020  1.080
 3GW  CAR  H7   single    0.930  0.020  1.080
 3GW  NAV  H8   single    0.860  0.020  1.020
 3GW  C1'  H9   single    0.970  0.020  1.090
 3GW  C2'  H10  single    0.970  0.020  1.090
 3GW  O2'  H11  single    0.850  0.020  0.980
 3GW  C3'  H12  single    0.970  0.020  1.090
 3GW  O3'  H13  single    0.850  0.020  0.980
 3GW  C4'  H14  single    0.970  0.020  1.090
 3GW  C5'  H15  single    0.970  0.020  1.090
 3GW  C5'  H16  single    0.970  0.020  1.090
 3GW  C1   H19  single    0.970  0.020  1.090
 3GW  C5   H20  single    0.970  0.020  1.090
 3GW  C6   H21  single    0.970  0.020  1.090
 3GW  C6   H22  single    0.970  0.020  1.090
 3GW  O6   H23  single    0.850  0.020  0.980
 3GW  C4   H24  single    0.970  0.020  1.090
 3GW  O4   H25  single    0.850  0.020  0.980
 3GW  C3   H26  single    0.970  0.020  1.090
 3GW  O3   H27  single    0.850  0.020  0.980
 3GW  C2   H28  single    0.970  0.020  1.090
 3GW  N2   H29  single    0.860  0.020  1.020
 3GW  CAA  H30  single    0.970  0.020  1.090
 3GW  CAA  H31  single    0.970  0.020  1.090
 3GW  CAA  H32  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
 3GW  H1   CBD  CBE  114.09  3.000
 3GW  H1   CBD  OAD  121.85  3.000
 3GW  CBE  CBD  OAD  124.06  3.000
 3GW  CAP  CBE  SBB  111.42  3.000
 3GW  SBB  CBE  CBD  121.00  3.000
 3GW  CAP  CBE  CBD  127.58  3.000
 3GW  CBF  SBB  CBE   91.67  3.000
 3GW  H4   CAP  CAQ  124.07  3.000
 3GW  H4   CAP  CBE  123.03  3.000
 3GW  CAQ  CAP  CBE  112.90  3.000
 3GW  H5   CAQ  CBF  123.56  3.000
 3GW  H5   CAQ  CAP  123.83  3.000
 3GW  CBF  CAQ  CAP  112.59  3.000
 3GW  CBG  CBF  CAQ  128.40  3.000
 3GW  CBG  CBF  SBB  120.21  3.000
 3GW  CAQ  CBF  SBB  111.40  3.000
 3GW  CBH  CBG  CAR  118.08  3.000
 3GW  CBH  CBG  CBF  120.13  3.000
 3GW  CAR  CBG  CBF  121.79  3.000
 3GW  H7   CAR  NBS  114.77  3.000
 3GW  H7   CAR  CBG  120.69  3.000
 3GW  NBS  CAR  CBG  124.53  3.000
 3GW  NAV  CBH  OAE  120.61  3.000
 3GW  OAE  CBH  CBG  125.84  3.000
 3GW  NAV  CBH  CBG  113.54  3.000
 3GW  H8   NAV  CBI  114.88  3.000
 3GW  H8   NAV  CBH  116.25  3.000
 3GW  CBI  NAV  CBH  128.87  3.000
 3GW  NBS  CBI  OAF  123.63  3.000
 3GW  OAF  CBI  NAV  122.08  3.000
 3GW  NBS  CBI  NAV  114.29  3.000
 3GW  C1'  NBS  CBI  120.64  3.000
 3GW  CBI  NBS  CAR  120.66  3.000
 3GW  C1'  NBS  CAR  118.58  3.000
 3GW  H9   C1'  C2'  108.03  3.000
 3GW  H9   C1'  O4'  110.95  3.000
 3GW  C2'  C1'  O4'  106.93  3.000
 3GW  H9   C1'  NBS  104.42  3.000
 3GW  C2'  C1'  NBS  116.26  3.000
 3GW  O4'  C1'  NBS  110.24  3.000
 3GW  C4'  O4'  C1'  110.50  3.000
 3GW  H10  C2'  C3'  109.27  3.000
 3GW  H10  C2'  O2'  111.62  3.000
 3GW  C3'  C2'  O2'  114.41  3.000
 3GW  H10  C2'  C1'  111.36  3.000
 3GW  O2'  C2'  C1'  109.34  3.000
 3GW  C3'  C2'  C1'  100.33  3.000
 3GW  H11  O2'  C2'  108.78  3.000
 3GW  H12  C3'  C4'  111.90  3.000
 3GW  H12  C3'  O3'  111.52  3.000
 3GW  C4'  C3'  O3'  108.66  3.000
 3GW  H12  C3'  C2'  111.61  3.000
 3GW  O3'  C3'  C2'  110.79  3.000
 3GW  C4'  C3'  C2'  101.95  3.000
 3GW  H13  O3'  C3'  107.83  3.000
 3GW  H14  C4'  C5'  108.27  3.000
 3GW  H14  C4'  C3'  110.11  3.000
 3GW  C5'  C4'  C3'  113.14  3.000
 3GW  H14  C4'  O4'  108.01  3.000
 3GW  C3'  C4'  O4'  106.01  3.000
 3GW  C5'  C4'  O4'  111.19  3.000
 3GW  H16  C5'  H15  107.44  3.000
 3GW  H16  C5'  O5'  110.59  3.000
 3GW  H15  C5'  O5'  111.91  3.000
 3GW  H16  C5'  C4'  111.26  3.000
 3GW  H15  C5'  C4'  107.07  3.000
 3GW  O5'  C5'  C4'  108.54  3.000
 3GW  PBT  O5'  C5'  118.09  3.000
 3GW  OBA  PBT  OAG  110.36  3.000
 3GW  OAG  PBT  OAN  119.80  3.000
 3GW  OBA  PBT  OAN  110.32  3.000
 3GW  OAN  PBT  O5'  109.53  3.000
 3GW  OAG  PBT  O5'  110.11  3.000
 3GW  OBA  PBT  O5'   93.57  3.000
 3GW  PBU  OBA  PBT  125.41  3.000
 3GW  O1   PBU  OAH  110.12  3.000
 3GW  OAH  PBU  OAO  122.46  3.000
 3GW  O1   PBU  OAO  105.14  3.000
 3GW  OAH  PBU  OBA  109.63  3.000
 3GW  OAO  PBU  OBA  109.70  3.000
 3GW  O1   PBU  OBA   96.62  3.000
 3GW  C1   O1   PBU  122.86  3.000
 3GW  H19  C1   C2   109.27  3.000
 3GW  H19  C1   O5   105.92  3.000
 3GW  C2   C1   O5   111.35  3.000
 3GW  H19  C1   O1   111.12  3.000
 3GW  C2   C1   O1   108.79  3.000
 3GW  O5   C1   O1   110.37  3.000
 3GW  C5   O5   C1   115.15  3.000
 3GW  H20  C5   C4   107.38  3.000
 3GW  H20  C5   C6   107.87  3.000
 3GW  C4   C5   C6   112.24  3.000
 3GW  H20  C5   O5   110.55  3.000
 3GW  C4   C5   O5   111.02  3.000
 3GW  C6   C5   O5   107.75  3.000
 3GW  H22  C6   H21  107.23  3.000
 3GW  H22  C6   O6   111.44  3.000
 3GW  H21  C6   O6   111.61  3.000
 3GW  H22  C6   C5   109.67  3.000
 3GW  H21  C6   C5   107.85  3.000
 3GW  O6   C6   C5   108.97  3.000
 3GW  H23  O6   C6   108.04  3.000
 3GW  H24  C4   C3   108.34  3.000
 3GW  H24  C4   O4   110.97  3.000
 3GW  C3   C4   O4   108.34  3.000
 3GW  H24  C4   C5   107.56  3.000
 3GW  C3   C4   C5   108.79  3.000
 3GW  O4   C4   C5   112.73  3.000
 3GW  H25  O4   C4   108.85  3.000
 3GW  H26  C3   C2   108.54  3.000
 3GW  H26  C3   O3   110.82  3.000
 3GW  C2   C3   O3   108.24  3.000
 3GW  H26  C3   C4   106.78  3.000
 3GW  C2   C3   C4   109.46  3.000
 3GW  O3   C3   C4   112.92  3.000
 3GW  H27  O3   C3   108.33  3.000
 3GW  H28  C2   N2   107.61  3.000
 3GW  H28  C2   C3   108.94  3.000
 3GW  N2   C2   C3   112.05  3.000
 3GW  H28  C2   C1   107.96  3.000
 3GW  N2   C2   C1   109.89  3.000
 3GW  C3   C2   C1   110.26  3.000
 3GW  H29  N2   CBC  117.54  3.000
 3GW  H29  N2   C2   116.91  3.000
 3GW  CBC  N2   C2   124.42  3.000
 3GW  OAC  CBC  CAA  121.82  3.000
 3GW  CAA  CBC  N2   114.77  3.000
 3GW  OAC  CBC  N2   123.39  3.000
 3GW  H32  CAA  H31  108.39  3.000
 3GW  H32  CAA  H30  109.24  3.000
 3GW  H31  CAA  H30  107.16  3.000
 3GW  H32  CAA  CBC  109.96  3.000
 3GW  H31  CAA  CBC  108.59  3.000
 3GW  H30  CAA  CBC  113.36  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
 3GW  CONST_01  CBF  CAQ  CAP  CBE     0.00   0.0  0
 3GW  CONST_02  CAQ  CBF  SBB  CBE     0.00   0.0  0
 3GW  CONST_03  CAQ  CAP  CBE  SBB     0.00   0.0  0
 3GW  CONST_04  CAP  CAQ  CBF  SBB     0.00   0.0  0
 3GW  CONST_05  CBF  SBB  CBE  CAP     0.00   0.0  0
 3GW  CONST_06  CBG  CBF  SBB  CBE   180.00   0.0  0
 3GW  CONST_07  CBG  CBF  CAQ  CAP   180.00   0.0  0
 3GW  CONST_08  CBI  NAV  CBH  CBG     0.00   0.0  0
 3GW  CONST_09  NAV  CBI  NBS  CAR     0.00   0.0  0
 3GW  CONST_10  NBS  CBI  NAV  CBH     0.00   0.0  0
 3GW  CONST_11  C1'  NBS  CBI  NAV   180.00   0.0  0
 3GW  CONST_12  CAQ  CAP  CBE  CBD   180.00   0.0  0
 3GW  CONST_13  CBF  SBB  CBE  CBD   180.00   0.0  0
 3GW  CONST_14  OAF  CBI  NBS  CAR   180.00   0.0  0
 3GW  CONST_15  OAF  CBI  NAV  CBH   180.00   0.0  0
 3GW  CONST_16  CBI  NAV  CBH  OAE   180.00   0.0  0
 3GW  CONST_17  C1'  NBS  CBI  OAF     0.00   0.0  0
 3GW  CONST_18  H5   CAQ  CAP  CBE   180.00   0.0  0
 3GW  CONST_19  H4   CAP  CBE  SBB   180.00   0.0  0
 3GW  CONST_20  H8   NAV  CBH  CBG   180.00   0.0  0
 3GW  CONST_21  OAC  CBC  N2   C2      0.00   0.0  0
 3GW  CONST_22  CAA  CBC  N2   C2    180.00   0.0  0
 3GW  CONST_23  H29  N2   CBC  CAA     0.00   0.0  0
 3GW  Var_01    CAR  CBG  CBF  SBB   -36.25  30.0  2
 3GW  Var_02    CAP  CBE  CBD  OAD  -179.66  30.0  2
 3GW  Var_03    OBA  PBT  O5'  C5'  -175.89  30.0  3
 3GW  Var_04    O1   PBU  OBA  PBT  -164.08  30.0  1
 3GW  Var_05    H15  C5'  O5'  PBT    32.37  30.0  2
 3GW  Var_06    H30  CAA  CBC  N2    -21.21  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
 3GW  chir_01  C1'  O4'  NBS  C2'  negativ
 3GW  chir_02  C2'  O2'  C1'  C3'  negativ
 3GW  chir_03  C3'  O3'  C4'  C2'  positiv
 3GW  chir_04  C4'  O4'  C3'  C5'  negativ
 3GW  chir_07  C1   O5   C2   O1   negativ
 3GW  chir_08  C5   O5   C4   C6   negativ
 3GW  chir_09  C4   O4   C5   C3   negativ
 3GW  chir_10  C3   O3   C4   C2   negativ
 3GW  chir_11  C2   N2   C3   C1   positiv

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
 3GW  plan-1  CBD  0.020
 3GW  plan-1  CBE  0.020
 3GW  plan-1  SBB  0.020
 3GW  plan-1  CAP  0.020
 3GW  plan-1  CAQ  0.020
 3GW  plan-1  CBF  0.020
 3GW  plan-1  CBG  0.020
 3GW  plan-1  H4   0.020
 3GW  plan-1  H5   0.020
 3GW  plan-2  CBD  0.020
 3GW  plan-2  OAD  0.020
 3GW  plan-2  CBE  0.020
 3GW  plan-2  H1   0.020
 3GW  plan-3  CBF  0.020
 3GW  plan-3  CBG  0.020
 3GW  plan-3  CAR  0.020
 3GW  plan-3  CBH  0.020
 3GW  plan-3  OAE  0.020
 3GW  plan-3  NAV  0.020
 3GW  plan-3  CBI  0.020
 3GW  plan-3  OAF  0.020
 3GW  plan-3  NBS  0.020
 3GW  plan-3  C1'  0.020
 3GW  plan-3  H7   0.020
 3GW  plan-3  H8   0.020
 3GW  plan-4  C2   0.020
 3GW  plan-4  N2   0.020
 3GW  plan-4  CBC  0.020
 3GW  plan-4  CAA  0.020
 3GW  plan-4  OAC  0.020
 3GW  plan-4  H29  0.020

