# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 21:44:22 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (3beta,14beta)-6',7',10,11-tetramethoxyemetan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1CN2CCc3cc(OC)c(OC)cc3[C@H]2C[C@H]1C[C@@H]4NCCc5cc(OC)c(OC)cc45
#
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
 34G  34G  (3beta,14beta)-6',7',10,11-tetramethoxyemetan  ligand  75  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34G
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
 34G  CAA  C  CH3   0  -0.673   0.3618   5.7127   0.2962
 34G  CAJ  C  CH2   0  -0.421   0.6301   4.3084   0.8267
 34G  CBE  C  CH1   0  -0.225  -0.3005   3.2279   0.2695
 34G  CAQ  C  CH2   0  -0.302  -1.7582   3.5613   0.6143
 34G  NBI  N  NT    0  -0.417  -2.7433   2.5942   0.1774
 34G  CAN  C  CH2   0  -0.305  -2.9834   2.5941  -1.2535
 34G  CAM  C  CH2   0  -0.495  -4.2682   1.8402  -1.5433
 34G  CAX  C  CR6   0   0.026  -4.2986   0.5134  -0.8361
 34G  CAG  C  CR16  0  -0.437  -5.2008  -0.4766  -1.2458
 34G  CAZ  C  CR6   0   0.307  -5.2786  -1.6953  -0.6005
 34G  OAT  O  O2    0  -0.467  -6.1125  -2.6998  -0.9372
 34G  CAC  C  CH3   0  -0.437  -6.9600  -2.5120  -2.0507
 34G  CBB  C  CR6   0   0.312  -4.4354  -1.9449   0.5030
 34G  OAV  O  O2    0  -0.467  -4.5809  -3.1503   1.0901
 34G  CAE  C  CH3   0  -0.436  -3.7765  -3.4390   2.2137
 34G  CAI  C  CR16  0  -0.441  -3.5434  -0.9687   0.9007
 34G  CBD  C  CR6   0   0.117  -3.4628   0.2619   0.2371
 34G  CBH  C  CH1   0  -0.150  -2.4426   1.2721   0.6988
 34G  CAP  C  CH2   0  -0.431  -1.0201   0.8174   0.3517
 34G  CBF  C  CH1   0  -0.238   0.0423   1.8234   0.8012
 34G  CAO  C  CH2   0  -0.422   1.4371   1.3616   0.3657
 34G  CBG  C  CH1   0  -0.127   1.8825   0.0126   0.9441
 34G  NAR  N  NH1   0  -0.616   1.9361   0.1207   2.3928
 34G  CAK  C  CH2   0  -0.305   2.5634  -1.0185   3.0321
 34G  CAL  C  CH2   0  -0.486   4.0441  -0.9837   2.7095
 34G  CAW  C  CR6   0   0.040   4.2457  -0.8727   1.2225
 34G  CAF  C  CR16  0  -0.438   5.4636  -1.2766   0.6606
 34G  CBC  C  CR6   0   0.100   3.2299  -0.4183   0.3956
 34G  CAH  C  CR16  0  -0.446   3.4381  -0.4145  -0.9910
 34G  CBA  C  CR6   0   0.318   4.6361  -0.8148  -1.5483
 34G  OAU  O  O2    0  -0.468   4.9103  -0.8356  -2.8687
 34G  CAD  C  CH3   0  -0.437   3.9008  -0.4234  -3.7646
 34G  CAY  C  CR6   0   0.306   5.6779  -1.2483  -0.7029
 34G  OAS  O  O2    0  -0.467   6.8164  -1.6228  -1.3195
 34G  CAB  C  CH3   0  -0.436   7.8755  -2.1022  -0.5187
 34G  H1   H  HCH3  0   0.230   1.1279   6.4076   0.6422
 34G  H2   H  HCH3  0   0.217   0.3736   5.7299  -0.7957
 34G  H3   H  HCH3  0   0.222  -0.6004   6.1090   0.6212
 34G  H4   H  HCH2  0   0.229   1.6665   4.0562   0.5966
 34G  H5   H  HCH2  0   0.210   0.5558   4.3061   1.9202
 34G  H6   H  HCH1  0   0.211  -0.1973   3.2137  -0.8254
 34G  H7   H  HCH2  0   0.218  -1.8387   3.6639   1.7052
 34G  H8   H  HCH2  0   0.240  -2.0361   4.5294   0.1916
 34G  H10  H  HCH2  0   0.238  -3.0825   3.6299  -1.5848
 34G  H11  H  HCH2  0   0.205  -2.1587   2.1594  -1.8391
 34G  H12  H  HCH2  0   0.240  -5.1206   2.4447  -1.2177
 34G  H13  H  HCH2  0   0.238  -4.3844   1.6978  -2.6205
 34G  H14  H  HCR6  0   0.272  -5.8460  -0.2674  -2.0905
 34G  H15  H  HCH3  0   0.259  -7.5350  -3.4284  -2.1603
 34G  H16  H  HCH3  0   0.226  -7.6521  -1.6781  -1.9044
 34G  H17  H  HCH3  0   0.226  -6.3948  -2.3391  -2.9708
 34G  H18  H  HCH3  0   0.225  -2.7103  -3.4205   1.9709
 34G  H19  H  HCH3  0   0.226  -3.9597  -2.7431   3.0372
 34G  H20  H  HCH3  0   0.259  -4.0436  -4.4422   2.5371
 34G  H21  H  HCR6  0   0.269  -2.8882  -1.1406   1.7464
 34G  H22  H  HCH1  0   0.239  -2.5046   1.3426   1.7937
 34G  H23  H  HCH2  0   0.242  -0.8421  -0.1593   0.8086
 34G  H24  H  HCH2  0   0.222  -0.9348   0.6594  -0.7296
 34G  H25  H  HCH1  0   0.206   0.0087   1.8930   1.8981
 34G  H26  H  HCH2  0   0.218   1.4413   1.3128  -0.7269
 34G  H27  H  HCH2  0   0.232   2.1937   2.0976   0.6474
 34G  H28  H  HCH1  0   0.218   1.1599  -0.7613   0.6319
 34G  H29  H  HNH1  0   0.356   0.9964   0.2299   2.7486
 34G  H31  H  HCH2  0   0.237   2.4078  -0.9463   4.1094
 34G  H32  H  HCH2  0   0.195   2.1372  -1.9816   2.7081
 34G  H33  H  HCH2  0   0.239   4.5060  -0.1342   3.2223
 34G  H34  H  HCH2  0   0.237   4.5374  -1.8829   3.0859
 34G  H35  H  HCR6  0   0.271   6.2415  -1.6308   1.3264
 34G  H36  H  HCR6  0   0.270   2.6306  -0.0958  -1.6374
 34G  H37  H  HCH3  0   0.259   4.3172  -0.5170  -4.7648
 34G  H38  H  HCH3  0   0.226   3.0085  -1.0521  -3.6953
 34G  H39  H  HCH3  0   0.224   3.6078   0.6178  -3.6028
 34G  H40  H  HCH3  0   0.226   7.5899  -2.9939   0.0465
 34G  H41  H  HCH3  0   0.258   8.6844  -2.3624  -1.1975
 34G  H42  H  HCH3  0   0.226   8.2359  -1.3444   0.1828

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
 34G  CAA  CAJ  single    1.525  0.020  1.525
 34G  CAN  CAM  single    1.518  0.020  1.518
 34G  CAN  NBI  single    1.451  0.020  1.451
 34G  CAM  CAX  single    1.504  0.020  1.504
 34G  CAJ  CBE  single    1.531  0.020  1.531
 34G  NBI  CAQ  single    1.448  0.020  1.448
 34G  NBI  CBH  single    1.453  0.020  1.453
 34G  CAQ  CBE  single    1.535  0.020  1.535
 34G  CAX  CAG  aromatic  1.401  0.020  1.401
 34G  CAX  CBD  aromatic  1.383  0.020  1.383
 34G  CBE  CBF  single    1.540  0.020  1.540
 34G  CBH  CBD  single    1.508  0.020  1.508
 34G  CBH  CAP  single    1.533  0.020  1.533
 34G  CBF  CAO  single    1.532  0.020  1.532
 34G  CBF  CAP  single    1.531  0.020  1.531
 34G  CAK  NAR  single    1.449  0.020  1.449
 34G  CAK  CAL  single    1.516  0.020  1.516
 34G  CAG  CAZ  aromatic  1.381  0.020  1.381
 34G  NAR  CBG  single    1.454  0.020  1.454
 34G  CBD  CAI  aromatic  1.400  0.020  1.400
 34G  CAL  CAW  single    1.505  0.020  1.505
 34G  CBG  CAO  single    1.534  0.020  1.534
 34G  CBG  CBC  single    1.517  0.020  1.517
 34G  CAZ  OAT  single    1.348  0.020  1.348
 34G  CAZ  CBB  aromatic  1.411  0.020  1.411
 34G  CAI  CBB  aromatic  1.381  0.020  1.381
 34G  CAW  CBC  aromatic  1.386  0.020  1.386
 34G  CAW  CAF  aromatic  1.401  0.020  1.401
 34G  CAC  OAT  single    1.412  0.020  1.412
 34G  CBC  CAH  aromatic  1.402  0.020  1.402
 34G  CBB  OAV  single    1.349  0.020  1.349
 34G  CAF  CAY  aromatic  1.380  0.020  1.380
 34G  CAH  CBA  aromatic  1.381  0.020  1.381
 34G  OAV  CAE  single    1.412  0.020  1.412
 34G  CAY  CBA  aromatic  1.410  0.020  1.410
 34G  CAY  OAS  single    1.348  0.020  1.348
 34G  CBA  OAU  single    1.349  0.020  1.349
 34G  CAB  OAS  single    1.412  0.020  1.412
 34G  OAU  CAD  single    1.411  0.020  1.411
 34G  CAA  H1   single    0.970  0.020  1.090
 34G  CAA  H2   single    0.970  0.020  1.090
 34G  CAA  H3   single    0.970  0.020  1.090
 34G  CAJ  H4   single    0.970  0.020  1.090
 34G  CAJ  H5   single    0.970  0.020  1.090
 34G  CBE  H6   single    0.970  0.020  1.090
 34G  CAQ  H7   single    0.970  0.020  1.090
 34G  CAQ  H8   single    0.970  0.020  1.090
 34G  CAN  H10  single    0.970  0.020  1.090
 34G  CAN  H11  single    0.970  0.020  1.090
 34G  CAM  H12  single    0.970  0.020  1.090
 34G  CAM  H13  single    0.970  0.020  1.090
 34G  CAG  H14  single    0.930  0.020  1.080
 34G  CAC  H15  single    0.970  0.020  1.090
 34G  CAC  H16  single    0.970  0.020  1.090
 34G  CAC  H17  single    0.970  0.020  1.090
 34G  CAE  H18  single    0.970  0.020  1.090
 34G  CAE  H19  single    0.970  0.020  1.090
 34G  CAE  H20  single    0.970  0.020  1.090
 34G  CAI  H21  single    0.930  0.020  1.080
 34G  CBH  H22  single    0.970  0.020  1.090
 34G  CAP  H23  single    0.970  0.020  1.090
 34G  CAP  H24  single    0.970  0.020  1.090
 34G  CBF  H25  single    0.970  0.020  1.090
 34G  CAO  H26  single    0.970  0.020  1.090
 34G  CAO  H27  single    0.970  0.020  1.090
 34G  CBG  H28  single    0.970  0.020  1.090
 34G  NAR  H29  single    0.890  0.020  1.040
 34G  CAK  H31  single    0.970  0.020  1.090
 34G  CAK  H32  single    0.970  0.020  1.090
 34G  CAL  H33  single    0.970  0.020  1.090
 34G  CAL  H34  single    0.970  0.020  1.090
 34G  CAF  H35  single    0.930  0.020  1.080
 34G  CAH  H36  single    0.930  0.020  1.080
 34G  CAD  H37  single    0.970  0.020  1.090
 34G  CAD  H38  single    0.970  0.020  1.090
 34G  CAD  H39  single    0.970  0.020  1.090
 34G  CAB  H40  single    0.970  0.020  1.090
 34G  CAB  H41  single    0.970  0.020  1.090
 34G  CAB  H42  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
 34G  H3   CAA  H2   107.57  3.000
 34G  H3   CAA  H1   107.08  3.000
 34G  H2   CAA  H1   107.42  3.000
 34G  H3   CAA  CAJ  112.73  3.000
 34G  H2   CAA  CAJ  111.13  3.000
 34G  H1   CAA  CAJ  110.66  3.000
 34G  H5   CAJ  H4   105.91  3.000
 34G  H5   CAJ  CBE  108.69  3.000
 34G  H4   CAJ  CBE  109.72  3.000
 34G  H5   CAJ  CAA  109.70  3.000
 34G  H4   CAJ  CAA  107.86  3.000
 34G  CBE  CAJ  CAA  114.61  3.000
 34G  H6   CBE  CBF  108.12  3.000
 34G  H6   CBE  CAQ  108.39  3.000
 34G  CBF  CBE  CAQ  109.39  3.000
 34G  H6   CBE  CAJ  108.33  3.000
 34G  CBF  CBE  CAJ  112.50  3.000
 34G  CAQ  CBE  CAJ  110.01  3.000
 34G  H8   CAQ  H7   106.43  3.000
 34G  H8   CAQ  NBI  107.58  3.000
 34G  H7   CAQ  NBI  108.18  3.000
 34G  H8   CAQ  CBE  110.32  3.000
 34G  H7   CAQ  CBE  108.24  3.000
 34G  NBI  CAQ  CBE  115.68  3.000
 34G  CBH  NBI  CAN  112.84  3.000
 34G  CBH  NBI  CAQ  111.02  3.000
 34G  CAN  NBI  CAQ  114.22  3.000
 34G  H11  CAN  H10  106.33  3.000
 34G  H11  CAN  CAM  109.66  3.000
 34G  H10  CAN  CAM  109.66  3.000
 34G  H11  CAN  NBI  113.62  3.000
 34G  H10  CAN  NBI  108.31  3.000
 34G  CAM  CAN  NBI  109.17  3.000
 34G  H13  CAM  H12  106.41  3.000
 34G  H13  CAM  CAX  110.27  3.000
 34G  H12  CAM  CAX  109.37  3.000
 34G  H13  CAM  CAN  110.06  3.000
 34G  H12  CAM  CAN  109.16  3.000
 34G  CAX  CAM  CAN  111.44  3.000
 34G  CBD  CAX  CAG  119.18  3.000
 34G  CBD  CAX  CAM  120.87  3.000
 34G  CAG  CAX  CAM  119.93  3.000
 34G  H14  CAG  CAZ  120.07  3.000
 34G  H14  CAG  CAX  118.37  3.000
 34G  CAZ  CAG  CAX  121.55  3.000
 34G  CBB  CAZ  OAT  115.67  3.000
 34G  CBB  CAZ  CAG  119.19  3.000
 34G  OAT  CAZ  CAG  125.14  3.000
 34G  CAC  OAT  CAZ  117.98  3.000
 34G  H17  CAC  H16  108.60  3.000
 34G  H17  CAC  H15  108.77  3.000
 34G  H16  CAC  H15  108.75  3.000
 34G  H17  CAC  OAT  111.98  3.000
 34G  H16  CAC  OAT  112.08  3.000
 34G  H15  CAC  OAT  106.55  3.000
 34G  CAI  CBB  OAV  125.18  3.000
 34G  OAV  CBB  CAZ  115.73  3.000
 34G  CAI  CBB  CAZ  119.09  3.000
 34G  CAE  OAV  CBB  117.90  3.000
 34G  H20  CAE  H19  108.78  3.000
 34G  H20  CAE  H18  108.73  3.000
 34G  H19  CAE  H18  108.64  3.000
 34G  H20  CAE  OAV  106.59  3.000
 34G  H19  CAE  OAV  111.95  3.000
 34G  H18  CAE  OAV  112.05  3.000
 34G  H21  CAI  CBD  118.32  3.000
 34G  H21  CAI  CBB  120.22  3.000
 34G  CBD  CAI  CBB  121.46  3.000
 34G  CBH  CBD  CAI  118.85  3.000
 34G  CAI  CBD  CAX  119.51  3.000
 34G  CBH  CBD  CAX  121.63  3.000
 34G  H22  CBH  CAP  107.28  3.000
 34G  H22  CBH  CBD  108.05  3.000
 34G  CAP  CBH  CBD  111.08  3.000
 34G  H22  CBH  NBI  106.71  3.000
 34G  CAP  CBH  NBI  112.38  3.000
 34G  CBD  CBH  NBI  111.08  3.000
 34G  H24  CAP  H23  105.72  3.000
 34G  H24  CAP  CBF  109.30  3.000
 34G  H23  CAP  CBF  110.58  3.000
 34G  H24  CAP  CBH  109.78  3.000
 34G  H23  CAP  CBH  108.75  3.000
 34G  CBF  CAP  CBH  112.49  3.000
 34G  H25  CBF  CAO  109.30  3.000
 34G  H25  CBF  CAP  108.26  3.000
 34G  CAO  CBF  CAP  110.50  3.000
 34G  H25  CBF  CBE  106.25  3.000
 34G  CAP  CBF  CBE  110.08  3.000
 34G  CAO  CBF  CBE  112.28  3.000
 34G  H27  CAO  H26  106.56  3.000
 34G  H27  CAO  CBG  107.11  3.000
 34G  H26  CAO  CBG  109.66  3.000
 34G  H27  CAO  CBF  110.73  3.000
 34G  H26  CAO  CBF  107.51  3.000
 34G  CBG  CAO  CBF  114.97  3.000
 34G  H28  CBG  CBC  106.26  3.000
 34G  H28  CBG  NAR  110.98  3.000
 34G  CBC  CBG  NAR  110.40  3.000
 34G  H28  CBG  CAO  108.66  3.000
 34G  CBC  CBG  CAO  111.79  3.000
 34G  NAR  CBG  CAO  108.73  3.000
 34G  H29  NAR  CAK  109.40  3.000
 34G  H29  NAR  CBG  108.93  3.000
 34G  CAK  NAR  CBG  113.40  3.000
 34G  H32  CAK  H31  107.04  3.000
 34G  H32  CAK  CAL  109.59  3.000
 34G  H31  CAK  CAL  110.36  3.000
 34G  H32  CAK  NAR  112.95  3.000
 34G  H31  CAK  NAR  108.78  3.000
 34G  CAL  CAK  NAR  108.11  3.000
 34G  H34  CAL  H33  106.66  3.000
 34G  H34  CAL  CAW  109.92  3.000
 34G  H33  CAL  CAW  110.44  3.000
 34G  H34  CAL  CAK  110.42  3.000
 34G  H33  CAL  CAK  109.29  3.000
 34G  CAW  CAL  CAK  110.05  3.000
 34G  CBC  CAW  CAF  119.49  3.000
 34G  CAF  CAW  CAL  119.45  3.000
 34G  CBC  CAW  CAL  121.03  3.000
 34G  H35  CAF  CAY  120.14  3.000
 34G  H35  CAF  CAW  118.16  3.000
 34G  CAY  CAF  CAW  121.69  3.000
 34G  CAH  CBC  CAW  118.82  3.000
 34G  CAH  CBC  CBG  119.25  3.000
 34G  CAW  CBC  CBG  121.87  3.000
 34G  H36  CAH  CBA  119.46  3.000
 34G  H36  CAH  CBC  118.73  3.000
 34G  CBA  CAH  CBC  121.82  3.000
 34G  CAY  CBA  OAU  115.60  3.000
 34G  OAU  CBA  CAH  125.17  3.000
 34G  CAY  CBA  CAH  119.23  3.000
 34G  CAD  OAU  CBA  118.14  3.000
 34G  H39  CAD  H38  108.62  3.000
 34G  H39  CAD  H37  108.70  3.000
 34G  H38  CAD  H37  108.73  3.000
 34G  H39  CAD  OAU  112.07  3.000
 34G  H38  CAD  OAU  112.06  3.000
 34G  H37  CAD  OAU  106.55  3.000
 34G  OAS  CAY  CBA  115.80  3.000
 34G  OAS  CAY  CAF  125.26  3.000
 34G  CBA  CAY  CAF  118.93  3.000
 34G  CAB  OAS  CAY  117.94  3.000
 34G  H42  CAB  H41  108.73  3.000
 34G  H42  CAB  H40  108.63  3.000
 34G  H41  CAB  H40  108.77  3.000
 34G  H42  CAB  OAS  112.07  3.000
 34G  H41  CAB  OAS  106.57  3.000
 34G  H40  CAB  OAS  111.97  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
 34G  CONST_01  CBB  CAZ  CAG  CAX     0.00   0.0  0
 34G  CONST_02  CBB  CAI  CBD  CAX     0.00   0.0  0
 34G  CONST_03  CAI  CBD  CAX  CAG     0.00   0.0  0
 34G  CONST_04  CAI  CBB  CAZ  CAG     0.00   0.0  0
 34G  CONST_05  CBD  CAX  CAG  CAZ     0.00   0.0  0
 34G  CONST_06  CBD  CAI  CBB  CAZ     0.00   0.0  0
 34G  CONST_07  CBA  CAH  CBC  CAW     0.00   0.0  0
 34G  CONST_08  CBA  CAY  CAF  CAW     0.00   0.0  0
 34G  CONST_09  CAH  CBC  CAW  CAF     0.00   0.0  0
 34G  CONST_10  CAH  CBA  CAY  CAF     0.00   0.0  0
 34G  CONST_11  CAY  CAF  CAW  CBC     0.00   0.0  0
 34G  CONST_12  CAY  CBA  CAH  CBC     0.00   0.0  0
 34G  CONST_13  OAT  CAZ  CAG  CAX   180.00   0.0  0
 34G  CONST_14  OAV  CBB  CAZ  CAG   180.00   0.0  0
 34G  CONST_15  CAI  CBB  CAZ  OAT   180.00   0.0  0
 34G  CONST_16  CBD  CAI  CBB  OAV   180.00   0.0  0
 34G  CONST_17  OAS  CAY  CAF  CAW   180.00   0.0  0
 34G  CONST_18  OAU  CBA  CAY  CAF   180.00   0.0  0
 34G  CONST_19  OAU  CBA  CAH  CBC   180.00   0.0  0
 34G  CONST_20  OAS  CAY  CBA  CAH   180.00   0.0  0
 34G  CONST_21  H14  CAG  CAX  CAM     0.00   0.0  0
 34G  CONST_22  H21  CAI  CBD  CAX   180.00   0.0  0
 34G  CONST_23  H36  CAH  CBC  CBG     0.00   0.0  0
 34G  CONST_24  H35  CAF  CAW  CAL     0.00   0.0  0
 34G  Var_01    CAN  NBI  CAQ  CBE   -72.86  30.0  1
 34G  Var_02    CAM  CAN  NBI  CAQ  -164.65  30.0  1
 34G  Var_03    CAX  CAM  CAN  NBI   -48.68  30.0  1
 34G  Var_04    CAG  CAX  CAM  CAN  -162.64  30.0  1
 34G  Var_05    CAL  CAK  NAR  CBG    70.04  30.0  1
 34G  Var_06    CAW  CAL  CAK  NAR   -52.58  30.0  1
 34G  Var_07    CBC  CAW  CAL  CAK    19.68  30.0  1
 34G  Var_08    CBB  CAZ  OAT  CAC  -178.80  30.0  2
 34G  Var_09    CAI  CBB  OAV  CAE     1.03  30.0  2
 34G  Var_10    CAY  CBA  OAU  CAD   179.46  30.0  2
 34G  Var_11    H1   CAA  CAJ  CBE  -173.45  30.0  3
 34G  Var_12    H15  CAC  OAT  CAZ   179.34  30.0  3
 34G  Var_13    H18  CAE  OAV  CBB   -61.37  30.0  3
 34G  Var_14    H37  CAD  OAU  CBA  -179.83  30.0  3
 34G  Var_15    H40  CAB  OAS  CAY    60.31  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
 34G  chir_01  CBE  CAJ  CAQ  CBF  positiv
 34G  chir_02  CBH  NBI  CAP  CBD  positiv
 34G  chir_03  CBF  CBE  CAO  CAP  positiv
 34G  chir_04  CBG  NAR  CBC  CAO  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
 34G  plan-1  CBG  0.020
 34G  plan-1  CAL  0.020
 34G  plan-1  CAW  0.020
 34G  plan-1  CAF  0.020
 34G  plan-1  CBC  0.020
 34G  plan-1  CAH  0.020
 34G  plan-1  CBA  0.020
 34G  plan-1  OAU  0.020
 34G  plan-1  CAY  0.020
 34G  plan-1  OAS  0.020
 34G  plan-1  H35  0.020
 34G  plan-1  H36  0.020
 34G  plan-2  CAM  0.020
 34G  plan-2  CAX  0.020
 34G  plan-2  CAG  0.020
 34G  plan-2  CAZ  0.020
 34G  plan-2  OAT  0.020
 34G  plan-2  CBB  0.020
 34G  plan-2  OAV  0.020
 34G  plan-2  CAI  0.020
 34G  plan-2  CBD  0.020
 34G  plan-2  CBH  0.020
 34G  plan-2  H14  0.020
 34G  plan-2  H21  0.020

