# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 18:36:23 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: 4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2
#
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
 QDG  QDG  4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one  ligand  87  50  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QDG
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
 QDG  C10   C   CH2   0  -0.390    6.2683   1.5514  -1.2720
 QDG  C13   C   CR15  0   0.026    3.0933   0.9381  -0.0560
 QDG  C15   C   CR15  0   0.110    4.8773   1.5306   0.8410
 QDG  C17   C   CR15  0  -0.055    6.6837  -1.5503  -1.7641
 QDG  C18   C   CH2   0  -0.186    5.2651  -1.7863  -2.2355
 QDG  C20   C   CR6   0   0.373    3.2267  -2.2915  -1.1158
 QDG  CL01  CL  CL    0  -0.096    9.4998  -1.5792  -0.0523
 QDG  C02   C   CR6   0  -0.085    9.2622  -0.0232   0.6629
 QDG  C03   C   CR6   0   0.222    8.2802   0.8664   0.2133
 QDG  C04   C   CR16  0  -0.371    8.2295   2.1071   0.8382
 QDG  C05   C   CR16  0  -0.176    9.0772   2.4591   1.8769
 QDG  C06   C   CR6   0  -0.061   10.0172   1.5423   2.3046
 QDG  CL07  CL  CL    0  -0.105   11.0868   1.9430   3.5985
 QDG  C08   C   CR16  0  -0.148   10.1215   0.3005   1.7003
 QDG  C09   C   CR5   0   0.440    7.3436   0.4884  -0.9251
 QDG  N11   N   NR5   0  -0.247    5.0677   1.4260  -0.4780
 QDG  N12   N   N     0  -0.248    3.9254   1.0428  -1.0613
 QDG  N14   N   N     0  -0.459    3.6338   1.2342   1.1443
 QDG  O16   O   O     0  -0.483    6.7166  -0.7194  -0.6146
 QDG  O19   O   O2    0  -0.485    4.5697  -2.4391  -1.1945
 QDG  C21   C   CR16  0  -0.330    2.6331  -2.5936   0.1094
 QDG  C22   C   CR16  0  -0.301    1.2721  -2.4502   0.2864
 QDG  C23   C   CR6   0   0.321    0.4452  -1.9775  -0.7422
 QDG  C24   C   CR16  0  -0.338    1.0494  -1.7001  -1.9667
 QDG  C25   C   CR16  0  -0.356    2.4179  -1.8697  -2.1594
 QDG  N26   N   NT    0  -0.514   -0.9334  -1.8300  -0.5128
 QDG  C27   C   CH2   0  -0.309   -1.7627  -1.5537  -1.6683
 QDG  C28   C   CH2   0  -0.305   -3.2299  -1.6855  -1.3103
 QDG  N29   N   NT    0  -0.501   -3.5541  -0.7902  -0.2071
 QDG  C30   C   CR6   0   0.368   -4.9145  -0.5442   0.0023
 QDG  C31   C   CR6   0  -0.166   -5.6071   0.3680  -0.8039
 QDG  BR32  BR  BR    0  -0.022   -4.6930   1.3216  -2.1488
 QDG  C33   C   CR16  0  -0.269   -6.9535   0.6331  -0.6177
 QDG  C34   C   CR16  0  -0.314   -5.6380  -1.1542   1.0297
 QDG  C35   C   CR16  0  -0.272   -6.9728  -0.8710   1.2583
 QDG  C36   C   CR6   0   0.342   -7.6330   0.0211   0.4266
 QDG  N37   N   NR5   0  -0.637   -8.9872   0.3405   0.6440
 QDG  C38   C   CR5   0   0.688  -10.0182  -0.5735   0.8209
 QDG  N39   N   NR5   0  -0.365  -11.1073   0.2260   0.9585
 QDG  C40   C   CH1   0  -0.103  -12.4754  -0.2022   1.1934
 QDG  C41   C   CH3   0  -0.646  -12.9288   0.2046   2.5882
 QDG  C42   C   CH2   0  -0.418  -13.4033   0.3275   0.1038
 QDG  C43   C   CH3   0  -0.669  -12.9935  -0.0818  -1.3028
 QDG  N44   N   N     0  -0.264  -10.8037   1.5465   0.8777
 QDG  C45   C   CR15  0   0.124   -9.5363   1.5914   0.6846
 QDG  O46   O   O     0  -0.508   -9.9401  -1.7894   0.8387
 QDG  C47   C   CH2   0  -0.318   -2.7568  -1.1216   0.9581
 QDG  C48   C   CH2   0  -0.298   -1.2875  -0.9766   0.6137
 QDG  C49   C   CH2   0  -0.237    7.5225  -0.7866  -2.7990
 QDG  O50   O   O     0  -0.487    8.1258   0.2607  -2.0600
 QDG  H1    H   HCH2  0   0.302    6.6595   2.5660  -1.2237
 QDG  H2    H   HCH2  0   0.311    5.9547   1.4013  -2.3041
 QDG  H3    H   HCR5  0   0.265    2.0671   0.6314  -0.1944
 QDG  H4    H   HCR5  0   0.302    5.6457   1.8201   1.5402
 QDG  H5    H   HCR5  0   0.261    7.1480  -2.5048  -1.5016
 QDG  H6    H   HCH2  0   0.233    4.7887  -0.8348  -2.4875
 QDG  H7    H   HCH2  0   0.235    5.2866  -2.4026  -3.1431
 QDG  H8    H   HCR6  0   0.284    7.5168   2.8542   0.5206
 QDG  H9    H   HCR6  0   0.293    8.9983   3.4351   2.3338
 QDG  H10   H   HCR6  0   0.305   10.8673  -0.4094   2.0298
 QDG  H11   H   HCR6  0   0.255    3.2468  -2.9433   0.9306
 QDG  H12   H   HCR6  0   0.259    0.8460  -2.7131   1.2464
 QDG  H13   H   HCR6  0   0.267    0.4688  -1.3381  -2.8041
 QDG  H14   H   HCR6  0   0.270    2.8280  -1.6414  -3.1344
 QDG  H15   H   HCH2  0   0.211   -1.5870  -0.5454  -2.0745
 QDG  H16   H   HCH2  0   0.252   -1.5366  -2.2738  -2.4567
 QDG  H17   H   HCH2  0   0.255   -3.8280  -1.4431  -2.1878
 QDG  H18   H   HCH2  0   0.225   -3.4513  -2.7286  -1.0388
 QDG  H19   H   HCR6  0   0.297   -7.4724   1.3263  -1.2673
 QDG  H20   H   HCR6  0   0.279   -5.1414  -1.8638   1.6783
 QDG  H21   H   HCR6  0   0.281   -7.4888  -1.3421   2.0830
 QDG  H22   H   HCH1  0   0.260  -12.4493  -1.2921   1.1295
 QDG  H23   H   HCH3  0   0.237  -13.9356  -0.1674   2.7757
 QDG  H24   H   HCH3  0   0.239  -12.2704  -0.2078   3.3528
 QDG  H25   H   HCH3  0   0.231  -12.9457   1.2897   2.6950
 QDG  H26   H   HCH2  0   0.236  -14.4051  -0.0501   0.3213
 QDG  H27   H   HCH2  0   0.228  -13.4643   1.4165   0.1786
 QDG  H28   H   HCH3  0   0.224  -12.0320   0.3477  -1.5859
 QDG  H29   H   HCH3  0   0.222  -12.9150  -1.1667  -1.3939
 QDG  H30   H   HCH3  0   0.236  -13.7281   0.2585  -2.0327
 QDG  H31   H   HCR5  0   0.317   -8.9584   2.4962   0.5822
 QDG  H32   H   HCH2  0   0.259   -2.9975  -0.4351   1.7710
 QDG  H33   H   HCH2  0   0.218   -2.9409  -2.1465   1.3146
 QDG  H34   H   HCH2  0   0.256   -0.7044  -1.2538   1.4901
 QDG  H35   H   HCH2  0   0.214   -1.0698   0.0795   0.3925
 QDG  H36   H   HCH2  0   0.268    8.3087  -1.4006  -3.2359
 QDG  H37   H   HCH2  0   0.240    6.9044  -0.3905  -3.6136

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
 QDG  C43   C42   single    1.521  0.020  1.521
 QDG  C42   C40   single    1.526  0.020  1.526
 QDG  C40   C41   single    1.522  0.020  1.522
 QDG  C40   N39   single    1.453  0.020  1.453
 QDG  N39   N44   single    1.357  0.020  1.357
 QDG  N39   C38   single    1.358  0.020  1.358
 QDG  N44   C45   double    1.283  0.020  1.283
 QDG  O46   C38   double    1.218  0.020  1.218
 QDG  C38   N37   single    1.389  0.020  1.389
 QDG  C45   N37   single    1.367  0.020  1.367
 QDG  N37   C36   single    1.408  0.020  1.408
 QDG  BR32  C31   single    1.885  0.020  1.885
 QDG  C33   C36   aromatic  1.388  0.020  1.388
 QDG  C33   C31   aromatic  1.385  0.020  1.385
 QDG  C36   C35   aromatic  1.387  0.020  1.387
 QDG  C31   C30   aromatic  1.401  0.020  1.401
 QDG  C47   C48   single    1.516  0.020  1.516
 QDG  C47   N29   single    1.450  0.020  1.450
 QDG  C35   C34   aromatic  1.384  0.020  1.384
 QDG  C30   C34   aromatic  1.397  0.020  1.397
 QDG  C30   N29   single    1.398  0.020  1.398
 QDG  C24   C25   aromatic  1.392  0.020  1.392
 QDG  C24   C23   aromatic  1.393  0.020  1.393
 QDG  C25   C20   aromatic  1.386  0.020  1.386
 QDG  C48   N26   single    1.457  0.020  1.457
 QDG  N29   C28   single    1.457  0.020  1.457
 QDG  N26   C23   single    1.405  0.020  1.405
 QDG  N26   C27   single    1.449  0.020  1.449
 QDG  C18   O19   single    1.412  0.020  1.412
 QDG  C18   C17   single    1.513  0.020  1.513
 QDG  C23   C22   aromatic  1.402  0.020  1.402
 QDG  C20   O19   single    1.353  0.020  1.353
 QDG  C20   C21   aromatic  1.395  0.020  1.395
 QDG  O16   C17   single    1.419  0.020  1.419
 QDG  O16   C09   single    1.396  0.020  1.396
 QDG  C28   C27   single    1.516  0.020  1.516
 QDG  C10   C09   single    1.551  0.020  1.551
 QDG  C10   N11   single    1.445  0.020  1.445
 QDG  C17   C49   single    1.536  0.020  1.536
 QDG  C22   C21   aromatic  1.380  0.020  1.380
 QDG  C09   O50   single    1.397  0.020  1.397
 QDG  C09   C03   single    1.522  0.020  1.522
 QDG  C49   O50   single    1.417  0.020  1.417
 QDG  N11   N12   aromatic  1.339  0.020  1.339
 QDG  N11   C15   aromatic  1.337  0.020  1.337
 QDG  C04   C03   aromatic  1.390  0.020  1.390
 QDG  C04   C05   aromatic  1.386  0.020  1.386
 QDG  N12   C13   aromatic  1.309  0.020  1.309
 QDG  C15   N14   aromatic  1.314  0.020  1.314
 QDG  C03   C02   aromatic  1.399  0.020  1.399
 QDG  C05   C06   aromatic  1.381  0.020  1.381
 QDG  C13   N14   aromatic  1.349  0.020  1.349
 QDG  C02   CL01  single    1.729  0.020  1.729
 QDG  C02   C08   aromatic  1.385  0.020  1.385
 QDG  C06   C08   aromatic  1.385  0.020  1.385
 QDG  C06   CL07  single    1.726  0.020  1.726
 QDG  C10   H1    single    0.970  0.020  1.090
 QDG  C10   H2    single    0.970  0.020  1.090
 QDG  C13   H3    single    0.930  0.020  1.080
 QDG  C15   H4    single    0.930  0.020  1.080
 QDG  C17   H5    single    0.970  0.020  1.090
 QDG  C18   H6    single    0.970  0.020  1.090
 QDG  C18   H7    single    0.970  0.020  1.090
 QDG  C04   H8    single    0.930  0.020  1.080
 QDG  C05   H9    single    0.930  0.020  1.080
 QDG  C08   H10   single    0.930  0.020  1.080
 QDG  C21   H11   single    0.930  0.020  1.080
 QDG  C22   H12   single    0.930  0.020  1.080
 QDG  C24   H13   single    0.930  0.020  1.080
 QDG  C25   H14   single    0.930  0.020  1.080
 QDG  C27   H15   single    0.970  0.020  1.090
 QDG  C27   H16   single    0.970  0.020  1.090
 QDG  C28   H17   single    0.970  0.020  1.090
 QDG  C28   H18   single    0.970  0.020  1.090
 QDG  C33   H19   single    0.930  0.020  1.080
 QDG  C34   H20   single    0.930  0.020  1.080
 QDG  C35   H21   single    0.930  0.020  1.080
 QDG  C40   H22   single    0.970  0.020  1.090
 QDG  C41   H23   single    0.970  0.020  1.090
 QDG  C41   H24   single    0.970  0.020  1.090
 QDG  C41   H25   single    0.970  0.020  1.090
 QDG  C42   H26   single    0.970  0.020  1.090
 QDG  C42   H27   single    0.970  0.020  1.090
 QDG  C43   H28   single    0.970  0.020  1.090
 QDG  C43   H29   single    0.970  0.020  1.090
 QDG  C43   H30   single    0.970  0.020  1.090
 QDG  C45   H31   single    0.930  0.020  1.080
 QDG  C47   H32   single    0.970  0.020  1.090
 QDG  C47   H33   single    0.970  0.020  1.090
 QDG  C48   H34   single    0.970  0.020  1.090
 QDG  C48   H35   single    0.970  0.020  1.090
 QDG  C49   H36   single    0.970  0.020  1.090
 QDG  C49   H37   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
 QDG  H2    C10  H1    105.90  3.000
 QDG  H2    C10  N11   105.63  3.000
 QDG  H1    C10  N11   110.80  3.000
 QDG  H2    C10  C09   108.49  3.000
 QDG  H1    C10  C09   112.32  3.000
 QDG  N11   C10  C09   113.18  3.000
 QDG  H3    C13  N14   123.85  3.000
 QDG  H3    C13  N12   121.89  3.000
 QDG  N14   C13  N12   114.26  3.000
 QDG  H4    C15  N14   125.82  3.000
 QDG  H4    C15  N11   124.00  3.000
 QDG  N14   C15  N11   110.18  3.000
 QDG  H5    C17  C49   111.34  3.000
 QDG  H5    C17  O16   107.87  3.000
 QDG  C49   C17  O16   104.01  3.000
 QDG  H5    C17  C18   109.68  3.000
 QDG  C49   C17  C18   112.32  3.000
 QDG  O16   C17  C18   111.44  3.000
 QDG  H7    C18  H6    107.86  3.000
 QDG  H7    C18  O19   111.09  3.000
 QDG  H6    C18  O19   110.96  3.000
 QDG  H7    C18  C17   109.08  3.000
 QDG  H6    C18  C17   110.15  3.000
 QDG  O19   C18  C17   107.70  3.000
 QDG  C25   C20  C21   118.62  3.000
 QDG  C21   C20  O19   116.74  3.000
 QDG  C25   C20  O19   124.64  3.000
 QDG  C08   C02  C03   121.83  3.000
 QDG  C08   C02  CL01  115.77  3.000
 QDG  C03   C02  CL01  122.39  3.000
 QDG  C09   C03  C04   122.38  3.000
 QDG  C04   C03  C02   116.65  3.000
 QDG  C09   C03  C02   120.95  3.000
 QDG  H8    C04  C05   116.62  3.000
 QDG  H8    C04  C03   120.61  3.000
 QDG  C05   C04  C03   122.77  3.000
 QDG  H9    C05  C06   121.23  3.000
 QDG  H9    C05  C04   120.11  3.000
 QDG  C06   C05  C04   118.67  3.000
 QDG  C08   C06  CL07  119.25  3.000
 QDG  CL07  C06  C05   119.99  3.000
 QDG  C08   C06  C05   120.76  3.000
 QDG  H10   C08  C06   120.52  3.000
 QDG  H10   C08  C02   120.17  3.000
 QDG  C06   C08  C02   119.31  3.000
 QDG  O50   C09  O16   106.93  3.000
 QDG  O50   C09  C03   107.67  3.000
 QDG  O16   C09  C03   108.96  3.000
 QDG  C03   C09  C10   115.06  3.000
 QDG  O50   C09  C10   108.55  3.000
 QDG  O16   C09  C10   109.35  3.000
 QDG  N12   N11  C15   109.31  3.000
 QDG  C15   N11  C10   130.83  3.000
 QDG  N12   N11  C10   119.64  3.000
 QDG  N11   N12  C13   103.34  3.000
 QDG  C15   N14  C13   102.91  3.000
 QDG  C09   O16  C17   109.69  3.000
 QDG  C20   O19  C18   118.76  3.000
 QDG  H11   C21  C22   119.68  3.000
 QDG  H11   C21  C20   119.66  3.000
 QDG  C22   C21  C20   120.66  3.000
 QDG  H12   C22  C23   120.02  3.000
 QDG  H12   C22  C21   118.46  3.000
 QDG  C23   C22  C21   121.52  3.000
 QDG  N26   C23  C24   123.23  3.000
 QDG  N26   C23  C22   119.62  3.000
 QDG  C24   C23  C22   117.14  3.000
 QDG  H13   C24  C25   117.47  3.000
 QDG  H13   C24  C23   120.96  3.000
 QDG  C25   C24  C23   121.57  3.000
 QDG  H14   C25  C24   118.13  3.000
 QDG  H14   C25  C20   121.44  3.000
 QDG  C24   C25  C20   120.42  3.000
 QDG  C48   N26  C27   111.46  3.000
 QDG  C27   N26  C23   116.83  3.000
 QDG  C48   N26  C23   115.23  3.000
 QDG  H16   C27  H15   107.74  3.000
 QDG  H16   C27  C28   108.29  3.000
 QDG  H15   C27  C28   108.73  3.000
 QDG  H16   C27  N26   109.37  3.000
 QDG  H15   C27  N26   112.17  3.000
 QDG  C28   C27  N26   110.43  3.000
 QDG  H18   C28  H17   107.41  3.000
 QDG  H18   C28  N29   110.54  3.000
 QDG  H17   C28  N29   110.55  3.000
 QDG  H18   C28  C27   109.60  3.000
 QDG  H17   C28  C27   108.77  3.000
 QDG  N29   C28  C27   109.92  3.000
 QDG  C47   N29  C30   117.05  3.000
 QDG  C30   N29  C28   115.97  3.000
 QDG  C47   N29  C28   110.21  3.000
 QDG  C34   C30  C31   116.85  3.000
 QDG  C34   C30  N29   122.50  3.000
 QDG  C31   C30  N29   120.63  3.000
 QDG  C33   C31  BR32  118.07  3.000
 QDG  C33   C31  C30   121.87  3.000
 QDG  BR32  C31  C30   120.02  3.000
 QDG  H19   C33  C36   119.94  3.000
 QDG  H19   C33  C31   120.53  3.000
 QDG  C36   C33  C31   119.52  3.000
 QDG  H20   C34  C35   118.55  3.000
 QDG  H20   C34  C30   119.31  3.000
 QDG  C35   C34  C30   122.13  3.000
 QDG  H21   C35  C36   120.71  3.000
 QDG  H21   C35  C34   119.83  3.000
 QDG  C36   C35  C34   119.46  3.000
 QDG  N37   C36  C35   120.74  3.000
 QDG  C35   C36  C33   120.11  3.000
 QDG  N37   C36  C33   119.14  3.000
 QDG  C45   N37  C38   107.47  3.000
 QDG  C45   N37  C36   126.76  3.000
 QDG  C38   N37  C36   125.74  3.000
 QDG  O46   C38  N39   129.59  3.000
 QDG  O46   C38  N37   127.65  3.000
 QDG  N39   C38  N37   102.75  3.000
 QDG  N44   N39  C40   120.46  3.000
 QDG  N44   N39  C38   112.79  3.000
 QDG  C40   N39  C38   126.74  3.000
 QDG  H22   C40  C42   108.61  3.000
 QDG  H22   C40  C41   109.12  3.000
 QDG  C42   C40  C41   112.37  3.000
 QDG  H22   C40  N39   105.19  3.000
 QDG  C41   C40  N39   110.49  3.000
 QDG  C42   C40  N39   110.78  3.000
 QDG  H25   C41  H24   108.49  3.000
 QDG  H25   C41  H23   107.97  3.000
 QDG  H24   C41  H23   107.96  3.000
 QDG  H25   C41  C40   111.12  3.000
 QDG  H24   C41  C40   111.21  3.000
 QDG  H23   C41  C40   109.98  3.000
 QDG  H27   C42  H26   106.23  3.000
 QDG  H27   C42  C43   110.26  3.000
 QDG  H26   C42  C43   109.76  3.000
 QDG  H27   C42  C40   109.32  3.000
 QDG  H26   C42  C40   107.18  3.000
 QDG  C43   C42  C40   113.77  3.000
 QDG  H30   C43  H29   107.63  3.000
 QDG  H30   C43  H28   107.30  3.000
 QDG  H29   C43  H28   107.84  3.000
 QDG  H30   C43  C42   110.71  3.000
 QDG  H29   C43  C42   111.35  3.000
 QDG  H28   C43  C42   111.81  3.000
 QDG  C45   N44  N39   105.31  3.000
 QDG  H31   C45  N44   124.97  3.000
 QDG  H31   C45  N37   123.35  3.000
 QDG  N44   C45  N37   111.68  3.000
 QDG  H33   C47  H32   107.92  3.000
 QDG  H33   C47  C48   108.95  3.000
 QDG  H32   C47  C48   108.84  3.000
 QDG  H33   C47  N29   112.41  3.000
 QDG  H32   C47  N29   109.49  3.000
 QDG  C48   C47  N29   109.17  3.000
 QDG  H35   C48  H34   107.47  3.000
 QDG  H35   C48  C47   109.21  3.000
 QDG  H34   C48  C47   108.18  3.000
 QDG  H35   C48  N26   111.01  3.000
 QDG  H34   C48  N26   110.07  3.000
 QDG  C47   C48  N26   110.80  3.000
 QDG  H37   C49  H36   108.21  3.000
 QDG  H37   C49  O50   111.13  3.000
 QDG  H36   C49  O50   108.58  3.000
 QDG  H37   C49  C17   111.86  3.000
 QDG  H36   C49  C17   112.61  3.000
 QDG  O50   C49  C17   104.40  3.000
 QDG  C49   O50  C09   107.81  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
 QDG  CONST_01  C15   N11  N12  C13      0.00   0.0  0
 QDG  CONST_02  N11   C15  N14  C13      0.00   0.0  0
 QDG  CONST_03  N12   C13  N14  C15      0.00   0.0  0
 QDG  CONST_04  C23   C24  C25  C20      0.00   0.0  0
 QDG  CONST_05  C23   C22  C21  C20      0.00   0.0  0
 QDG  CONST_06  C05   C04  C03  C02      0.00   0.0  0
 QDG  CONST_07  C05   C06  C08  C02      0.00   0.0  0
 QDG  CONST_08  C06   C05  C04  C03      0.00   0.0  0
 QDG  CONST_09  C06   C08  C02  C03      0.00   0.0  0
 QDG  CONST_10  C08   C02  C03  C04      0.00   0.0  0
 QDG  CONST_11  C08   C06  C05  C04      0.00   0.0  0
 QDG  CONST_12  N14   C13  N12  N11      0.00   0.0  0
 QDG  CONST_13  N14   C15  N11  N12      0.00   0.0  0
 QDG  CONST_14  C24   C25  C20  C21      0.00   0.0  0
 QDG  CONST_15  C24   C23  C22  C21      0.00   0.0  0
 QDG  CONST_16  C25   C24  C23  C22      0.00   0.0  0
 QDG  CONST_17  C25   C20  C21  C22      0.00   0.0  0
 QDG  CONST_18  C36   C33  C31  C30      0.00   0.0  0
 QDG  CONST_19  C36   C35  C34  C30      0.00   0.0  0
 QDG  CONST_20  C35   C36  C33  C31      0.00   0.0  0
 QDG  CONST_21  C35   C34  C30  C31      0.00   0.0  0
 QDG  CONST_22  C34   C35  C36  C33      0.00   0.0  0
 QDG  CONST_23  C34   C30  C31  C33      0.00   0.0  0
 QDG  CONST_24  C09   C03  C04  C05    180.00   0.0  0
 QDG  CONST_25  C09   C03  C02  C08    180.00   0.0  0
 QDG  CONST_26  N26   C23  C22  C21    180.00   0.0  0
 QDG  CONST_27  N26   C23  C24  C25    180.00   0.0  0
 QDG  CONST_28  C33   C31  C30  N29    180.00   0.0  0
 QDG  CONST_29  C35   C34  C30  N29    180.00   0.0  0
 QDG  CONST_30  N37   C36  C33  C31    180.00   0.0  0
 QDG  CONST_31  N37   C36  C35  C34    180.00   0.0  0
 QDG  CONST_32  N39   C38  N37  C36    180.00   0.0  0
 QDG  CONST_33  N44   C45  N37  C36    180.00   0.0  0
 QDG  CONST_34  N44   N39  C38  N37      0.00   0.0  0
 QDG  CONST_35  N39   N44  C45  N37      0.00   0.0  0
 QDG  CONST_36  C45   N44  N39  C38      0.00   0.0  0
 QDG  CONST_37  N44   C45  N37  C38      0.00   0.0  0
 QDG  CONST_38  C45   N37  C38  N39      0.00   0.0  0
 QDG  CONST_39  C13   N12  N11  C10    180.00   0.0  0
 QDG  CONST_40  N14   C15  N11  C10    180.00   0.0  0
 QDG  CONST_41  C09   C03  C02  CL01     0.00   0.0  0
 QDG  CONST_42  C04   C03  C02  CL01   180.00   0.0  0
 QDG  CONST_43  C06   C08  C02  CL01   180.00   0.0  0
 QDG  CONST_44  CL07  C06  C08  C02    180.00   0.0  0
 QDG  CONST_45  CL07  C06  C05  C04    180.00   0.0  0
 QDG  CONST_46  C24   C25  C20  O19    180.00   0.0  0
 QDG  CONST_47  C22   C21  C20  O19    180.00   0.0  0
 QDG  CONST_48  BR32  C31  C30  N29      0.00   0.0  0
 QDG  CONST_49  C36   C33  C31  BR32   180.00   0.0  0
 QDG  CONST_50  C34   C30  C31  BR32   180.00   0.0  0
 QDG  CONST_51  O46   C38  N37  C36      0.00   0.0  0
 QDG  CONST_52  C40   N39  C38  N37    180.00   0.0  0
 QDG  CONST_53  C45   N44  N39  C40    180.00   0.0  0
 QDG  CONST_54  O46   C38  N39  N44    180.00   0.0  0
 QDG  CONST_55  O46   C38  N37  C45    180.00   0.0  0
 QDG  CONST_56  H4    C15  N14  C13    180.00   0.0  0
 QDG  CONST_57  H3    C13  N14  C15    180.00   0.0  0
 QDG  CONST_58  H13   C24  C25  C20    180.00   0.0  0
 QDG  CONST_59  H12   C22  C21  C20    180.00   0.0  0
 QDG  CONST_60  H8    C04  C03  C02    180.00   0.0  0
 QDG  CONST_61  H9    C05  C04  C03    180.00   0.0  0
 QDG  CONST_62  H10   C08  C02  C03    180.00   0.0  0
 QDG  CONST_63  H14   C25  C20  C21    180.00   0.0  0
 QDG  CONST_64  H11   C21  C22  C23    180.00   0.0  0
 QDG  CONST_65  H20   C34  C30  N29      0.00   0.0  0
 QDG  CONST_66  H19   C33  C31  C30    180.00   0.0  0
 QDG  CONST_67  H21   C35  C34  C30    180.00   0.0  0
 QDG  CONST_68  H31   C45  N37  C36      0.00   0.0  0
 QDG  CONST_69  O46   C38  N39  C40      0.00   0.0  0
 QDG  Var_01    C48   N26  C23  C22     56.23  30.0  2
 QDG  Var_02    C47   C48  N26  C23   -167.75  30.0  1
 QDG  Var_03    C28   C27  N26  C23    169.15  30.0  1
 QDG  Var_04    N29   C47  C48  N26    -57.81  30.0  1
 QDG  Var_05    N29   C28  C27  N26     57.13  30.0  1
 QDG  Var_06    C47   N29  C28  C27    -60.08  30.0  1
 QDG  Var_07    C48   C47  N29  C28     60.07  30.0  1
 QDG  Var_08    C31   C30  N29  C28    -78.92  30.0  2
 QDG  Var_09    C38   N37  C36  C33    130.96  30.0  2
 QDG  Var_10    C09   C10  N11  C15     62.08  30.0  2
 QDG  Var_11    H36   C49  O50  C09   -143.41  30.0  1
 QDG  Var_12    C25   C20  O19  C18     18.99  30.0  2
 QDG  Var_13    H6    C18  O19  C20     33.08  30.0  2
 QDG  Var_14    H28   C43  C42  C40    -64.65  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
 QDG  chir_01  C17  C18  O16  C49  positiv
 QDG  chir_02  C09  O50  O16  C03  negativ
 QDG  chir_03  C40  C42  C41  N39  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
 QDG  plan-1  C10   0.020
 QDG  plan-1  C13   0.020
 QDG  plan-1  C15   0.020
 QDG  plan-1  N11   0.020
 QDG  plan-1  N12   0.020
 QDG  plan-1  N14   0.020
 QDG  plan-1  H3    0.020
 QDG  plan-1  H4    0.020
 QDG  plan-2  C36   0.020
 QDG  plan-2  N37   0.020
 QDG  plan-2  C38   0.020
 QDG  plan-2  N39   0.020
 QDG  plan-2  C40   0.020
 QDG  plan-2  N44   0.020
 QDG  plan-2  C45   0.020
 QDG  plan-2  O46   0.020
 QDG  plan-2  H31   0.020
 QDG  plan-3  CL01  0.020
 QDG  plan-3  C02   0.020
 QDG  plan-3  C03   0.020
 QDG  plan-3  C04   0.020
 QDG  plan-3  C05   0.020
 QDG  plan-3  C06   0.020
 QDG  plan-3  CL07  0.020
 QDG  plan-3  C08   0.020
 QDG  plan-3  C09   0.020
 QDG  plan-3  H8    0.020
 QDG  plan-3  H9    0.020
 QDG  plan-3  H10   0.020
 QDG  plan-4  C20   0.020
 QDG  plan-4  O19   0.020
 QDG  plan-4  C21   0.020
 QDG  plan-4  C22   0.020
 QDG  plan-4  C23   0.020
 QDG  plan-4  C24   0.020
 QDG  plan-4  C25   0.020
 QDG  plan-4  N26   0.020
 QDG  plan-4  H11   0.020
 QDG  plan-4  H12   0.020
 QDG  plan-4  H13   0.020
 QDG  plan-4  H14   0.020
 QDG  plan-5  N29   0.020
 QDG  plan-5  C30   0.020
 QDG  plan-5  C31   0.020
 QDG  plan-5  BR32  0.020
 QDG  plan-5  C33   0.020
 QDG  plan-5  C34   0.020
 QDG  plan-5  C35   0.020
 QDG  plan-5  C36   0.020
 QDG  plan-5  N37   0.020
 QDG  plan-5  H19   0.020
 QDG  plan-5  H20   0.020
 QDG  plan-5  H21   0.020

