# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 01:36:51 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: 2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCN4CCN(CC4)CCN5C(=O)c6cccc7cccc(C5=O)c67
#
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
 HY2  HY2  2-{2-[4-(3-{[(11aS)-7-methoxy-5-oxo-2,3,5,10,11,11a-hexahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]oxy}propyl)piperazin-1-yl]ethyl}-1H-benzo[de]isoquinoline-1,3(2H)-dione  ligand  83  44  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HY2
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
 HY2  C1    C  CH2   0  -0.470   10.4021   2.0677   2.2755
 HY2  O2    O  O2    0  -0.465    5.3875  -2.9488  -0.2642
 HY2  C3    C  CH2   0  -0.275   11.5774   0.5316   0.8814
 HY2  N4    N  NR5   0  -0.473   10.1634   0.5020   0.5224
 HY2  O5    O  O     0  -0.498   10.3174  -1.3935  -0.7004
 HY2  C7    C  CR6   0   0.313    6.1112  -1.8172  -0.3509
 HY2  C9    C  CR16  0  -0.422    6.0311   0.5764  -0.6676
 HY2  N10   N  NH1   0  -0.661    8.0553   1.9055  -0.7406
 HY2  C11   C  CH2   0  -0.299    8.6117   2.4517   0.4873
 HY2  C12   C  CH3   0  -0.439    6.0797  -4.1658  -0.0738
 HY2  C13   C  CH2   0  -0.173    3.2284   0.3594  -0.8249
 HY2  O13   O  O2    0  -0.465    4.0364  -0.7880  -0.6108
 HY2  C14   C  CH2   0  -0.485    1.7792  -0.0794  -0.8285
 HY2  C15   C  CH2   0  -0.259    0.8639   1.1199  -1.0434
 HY2  N16   N  NT    0  -0.425   -0.5330   0.7569  -1.1809
 HY2  C17   C  CH2   0  -0.286   -1.3164   1.8787  -1.6641
 HY2  C18   C  CH2   0  -0.290   -2.7649   1.4806  -1.8715
 HY2  N19   N  NT    0  -0.429   -3.3335   0.9905  -0.6308
 HY2  C1A   C  CR15  0  -0.091    9.3710   1.4272   1.3401
 HY2  C20   C  CH2   0  -0.294   -2.5594  -0.1393  -0.1520
 HY2  C21   C  CH2   0  -0.291   -1.1076   0.2499   0.0515
 HY2  C22   C  CH2   0  -0.270   -4.7463   0.6940  -0.7372
 HY2  C23   C  CH2   0  -0.330   -5.4220   0.7924   0.6285
 HY2  N24   N  NR6   0  -0.613   -6.8348   0.4200   0.5606
 HY2  C25   C  CR6   0   0.562   -7.1459  -0.9260   0.6987
 HY2  O25   O  O     0  -0.431   -6.2683  -1.7448   0.8792
 HY2  C26   C  CR66  0  -0.142   -8.5673  -1.3021   0.6197
 HY2  C27   C  CR16  0  -0.291   -8.9379  -2.6192   0.7639
 HY2  C28   C  CR16  0  -0.248  -10.2903  -2.9891   0.6940
 HY2  C29   C  CR16  0  -0.300  -11.2573  -2.0413   0.4817
 HY2  C2D   C  CH2   0  -0.467   11.5583   1.0737   2.3032
 HY2  C30   C  CR66  0   0.117  -10.9100  -0.6812   0.3276
 HY2  C31   C  CR16  0  -0.300  -11.8748   0.3256   0.1056
 HY2  C32   C  CR16  0  -0.249  -11.4960   1.6344  -0.0438
 HY2  C33   C  CR16  0  -0.290  -10.1399   1.9921   0.0190
 HY2  C34   C  C     0   0.298   -9.5460  -0.3145   0.3970
 HY2  C35   C  CR66  0  -0.144   -9.1760   1.0350   0.2364
 HY2  C36   C  CR6   0   0.563   -7.7562   1.4227   0.2941
 HY2  O36   O  O     0  -0.432   -7.3921   2.5679   0.1221
 HY2  C5A   C  CR6   0  -0.046    8.1479  -0.5144  -0.3407
 HY2  C5D   C  C     0   0.502    9.6344  -0.5053  -0.2005
 HY2  C6D   C  CR16  0  -0.444    7.4876  -1.7458  -0.2646
 HY2  C8D   C  CR6   0   0.327    5.3672  -0.6327  -0.5454
 HY2  C9A   C  CR6   0   0.223    7.4203   0.6448  -0.5720
 HY2  H6D   H  HCR6  0   0.285    8.0763  -2.6414  -0.1174
 HY2  H9    H  HCR6  0   0.280    5.4926   1.4956  -0.8540
 HY2  HN10  H  HNH1  0   0.363    8.8041   1.8139  -1.4161
 HY2  H11   H  HCH2  0   0.236    9.2742   3.2713   0.2010
 HY2  H1    H  HCH2  0   0.235   10.7408   3.0214   1.8626
 HY2  H1A   H  HCR5  0   0.261    8.6508   0.8474   1.9255
 HY2  H1B   H  HCH2  0   0.258    9.9836   2.2691   3.2606
 HY2  H17   H  HCH2  0   0.190   -1.2791   2.7339  -0.9667
 HY2  H17A  H  HCH2  0   0.237   -0.9012   2.2192  -2.6157
 HY2  H18   H  HCH2  0   0.239   -3.3281   2.3559  -2.2026
 HY2  H18A  H  HCH2  0   0.193   -2.8246   0.7287  -2.6770
 HY2  H20   H  HCH2  0   0.240   -2.9593  -0.4897   0.8013
 HY2  H20A  H  HCH2  0   0.196   -2.6111  -0.9878  -0.8561
 HY2  H21   H  HCH2  0   0.241   -0.5593  -0.6349   0.3785
 HY2  H21A  H  HCH2  0   0.191   -1.0398   0.9938   0.8649
 HY2  H22   H  HCH2  0   0.243   -5.2067   1.4251  -1.4050
 HY2  H2D   H  HCH2  0   0.250   12.5055   1.5321   2.5856
 HY2  H2DA  H  HCH2  0   0.238   11.3554   0.2649   3.0082
 HY2  H22A  H  HCH2  0   0.212   -4.9314  -0.2976  -1.1785
 HY2  H23   H  HCH2  0   0.268   -4.9423   0.1427   1.3559
 HY2  H23A  H  HCH2  0   0.269   -5.3484   1.8094   1.0034
 HY2  H29   H  HCR6  0   0.275  -12.3006  -2.3273   0.4291
 HY2  H28   H  HCR6  0   0.275  -10.5629  -4.0290   0.8099
 HY2  H27   H  HCR6  0   0.275   -8.1855  -3.3776   0.9324
 HY2  H31   H  HCR6  0   0.275  -12.9210   0.0508   0.0547
 HY2  H32   H  HCR6  0   0.275  -12.2405   2.4002  -0.2124
 HY2  H33   H  HCR6  0   0.275   -9.8559   3.0283  -0.1047
 HY2  H3    H  HCH2  0   0.255   12.0147  -0.4613   0.8031
 HY2  H13   H  HCH2  0   0.226    3.4020   1.0986  -0.0342
 HY2  H3A   H  HCH2  0   0.239   12.1304   1.1967   0.2115
 HY2  H13A  H  HCH2  0   0.225    3.4897   0.8302  -1.7797
 HY2  H12   H  HCH3  0   0.261    5.3257  -4.9477  -0.0340
 HY2  H12A  H  HCH3  0   0.228    6.7655  -4.3791  -0.8982
 HY2  H12B  H  HCH3  0   0.228    6.6438  -4.1715   0.8627
 HY2  H14   H  HCH2  0   0.237    1.6125  -0.8064  -1.6272
 HY2  H14A  H  HCH2  0   0.241    1.5566  -0.5729   0.1200
 HY2  H15   H  HCH2  0   0.193    1.0133   1.8503  -0.2288
 HY2  H15A  H  HCH2  0   0.232    1.1649   1.6234  -1.9667
 HY2  H11A  H  HCH2  0   0.242    7.8140   2.8827   1.0976

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
 HY2  C1   C1A   single    1.532  0.020  1.532
 HY2  C1   C2D   single    1.525  0.020  1.525
 HY2  C1   H1    single    0.970  0.020  1.090
 HY2  C1   H1B   single    0.970  0.020  1.090
 HY2  O2   C7    single    1.346  0.020  1.346
 HY2  O2   C12   single    1.413  0.020  1.413
 HY2  C3   N4    single    1.459  0.020  1.459
 HY2  C3   C2D   single    1.522  0.020  1.522
 HY2  C3   H3    single    0.970  0.020  1.090
 HY2  C3   H3A   single    0.970  0.020  1.090
 HY2  N4   C1A   single    1.467  0.020  1.467
 HY2  N4   C5D   single    1.348  0.020  1.348
 HY2  O5   C5D   double    1.227  0.020  1.227
 HY2  C7   C6D   aromatic  1.381  0.020  1.381
 HY2  C7   C8D   aromatic  1.412  0.020  1.412
 HY2  C9   C8D   aromatic  1.385  0.020  1.385
 HY2  C9   C9A   aromatic  1.394  0.020  1.394
 HY2  C9   H9    single    0.930  0.020  1.080
 HY2  N10  C11   single    1.455  0.020  1.455
 HY2  N10  C9A   single    1.422  0.020  1.422
 HY2  N10  HN10  single    0.890  0.020  1.040
 HY2  C11  C1A   single    1.534  0.020  1.534
 HY2  C11  H11   single    0.970  0.020  1.090
 HY2  C12  H12   single    0.970  0.020  1.090
 HY2  C12  H12A  single    0.970  0.020  1.090
 HY2  C12  H12B  single    0.970  0.020  1.090
 HY2  C13  O13   single    1.420  0.020  1.420
 HY2  C13  C14   single    1.514  0.020  1.514
 HY2  C13  H13   single    0.970  0.020  1.090
 HY2  C13  H13A  single    0.970  0.020  1.090
 HY2  O13  C8D   single    1.341  0.020  1.341
 HY2  C14  C15   single    1.524  0.020  1.524
 HY2  C14  H14   single    0.970  0.020  1.090
 HY2  C14  H14A  single    0.970  0.020  1.090
 HY2  C15  N16   single    1.450  0.020  1.450
 HY2  C15  H15   single    0.970  0.020  1.090
 HY2  C15  H15A  single    0.970  0.020  1.090
 HY2  N16  C17   single    1.451  0.020  1.451
 HY2  N16  C21   single    1.451  0.020  1.451
 HY2  C17  C18   single    1.516  0.020  1.516
 HY2  C17  H17   single    0.970  0.020  1.090
 HY2  C17  H17A  single    0.970  0.020  1.090
 HY2  C18  N19   single    1.450  0.020  1.450
 HY2  C18  H18   single    0.970  0.020  1.090
 HY2  C18  H18A  single    0.970  0.020  1.090
 HY2  N19  C20   single    1.451  0.020  1.451
 HY2  N19  C22   single    1.448  0.020  1.448
 HY2  C1A  H1A   single    0.970  0.020  1.090
 HY2  C20  C21   single    1.517  0.020  1.517
 HY2  C20  H20   single    0.970  0.020  1.090
 HY2  C20  H20A  single    0.970  0.020  1.090
 HY2  C21  H21   single    0.970  0.020  1.090
 HY2  C21  H21A  single    0.970  0.020  1.090
 HY2  C22  C23   single    1.527  0.020  1.527
 HY2  C22  H22   single    0.970  0.020  1.090
 HY2  C22  H22A  single    0.970  0.020  1.090
 HY2  C23  N24   single    1.463  0.020  1.463
 HY2  C23  H23   single    0.970  0.020  1.090
 HY2  C23  H23A  single    0.970  0.020  1.090
 HY2  N24  C25   single    1.388  0.020  1.388
 HY2  N24  C36   single    1.388  0.020  1.388
 HY2  C25  O25   double    1.214  0.020  1.214
 HY2  C25  C26   single    1.472  0.020  1.472
 HY2  C26  C27   aromatic  1.376  0.020  1.376
 HY2  C26  C34   aromatic  1.408  0.020  1.408
 HY2  C27  C28   aromatic  1.404  0.020  1.404
 HY2  C27  H27   single    0.930  0.020  1.080
 HY2  C28  C29   aromatic  1.371  0.020  1.371
 HY2  C28  H28   single    0.930  0.020  1.080
 HY2  C29  C30   aromatic  1.412  0.020  1.412
 HY2  C29  H29   single    0.930  0.020  1.080
 HY2  C2D  H2D   single    0.970  0.020  1.090
 HY2  C2D  H2DA  single    0.970  0.020  1.090
 HY2  C30  C31   aromatic  1.412  0.020  1.412
 HY2  C30  C34   aromatic  1.414  0.020  1.414
 HY2  C31  C32   aromatic  1.371  0.020  1.371
 HY2  C31  H31   single    0.930  0.020  1.080
 HY2  C32  C33   aromatic  1.404  0.020  1.404
 HY2  C32  H32   single    0.930  0.020  1.080
 HY2  C33  C35   aromatic  1.376  0.020  1.376
 HY2  C33  H33   single    0.930  0.020  1.080
 HY2  C34  C35   aromatic  1.408  0.020  1.408
 HY2  C35  C36   single    1.473  0.020  1.473
 HY2  C36  O36   double    1.214  0.020  1.214
 HY2  C5A  C5D   single    1.493  0.020  1.493
 HY2  C5A  C6D   aromatic  1.399  0.020  1.399
 HY2  C5A  C9A   aromatic  1.388  0.020  1.388
 HY2  C6D  H6D   single    0.930  0.020  1.080
 HY2  C11  H11A  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
 HY2  H1B   C1   H1    107.42  3.000
 HY2  H1B   C1   C2D   113.29  3.000
 HY2  H1    C1   C2D   109.92  3.000
 HY2  H1B   C1   C1A   111.77  3.000
 HY2  H1    C1   C1A   110.03  3.000
 HY2  C2D   C1   C1A   104.41  3.000
 HY2  C12   O2   C7    117.99  3.000
 HY2  H3A   C3   H3    107.92  3.000
 HY2  H3A   C3   C2D   111.21  3.000
 HY2  H3    C3   C2D   113.42  3.000
 HY2  H3A   C3   N4    110.58  3.000
 HY2  H3    C3   N4    110.69  3.000
 HY2  C2D   C3   N4    103.00  3.000
 HY2  C5D   N4   C1A   123.93  3.000
 HY2  C5D   N4   C3    121.82  3.000
 HY2  C1A   N4   C3    111.93  3.000
 HY2  C8D   C7   C6D   119.36  3.000
 HY2  C8D   C7   O2    115.51  3.000
 HY2  C6D   C7   O2    125.12  3.000
 HY2  H9    C9   C9A   117.79  3.000
 HY2  H9    C9   C8D   121.24  3.000
 HY2  C9A   C9   C8D   120.97  3.000
 HY2  HN10  N10  C9A   109.23  3.000
 HY2  HN10  N10  C11   108.32  3.000
 HY2  C9A   N10  C11   113.81  3.000
 HY2  H11A  C11  H11   107.05  3.000
 HY2  H11A  C11  C1A   108.32  3.000
 HY2  H11   C11  C1A   110.28  3.000
 HY2  H11A  C11  N10   109.90  3.000
 HY2  H11   C11  N10   107.01  3.000
 HY2  C1A   C11  N10   114.07  3.000
 HY2  H12B  C12  H12A  108.74  3.000
 HY2  H12B  C12  H12   108.83  3.000
 HY2  H12A  C12  H12   108.81  3.000
 HY2  H12B  C12  O2    111.88  3.000
 HY2  H12A  C12  O2    111.95  3.000
 HY2  H12   C12  O2    106.54  3.000
 HY2  H13A  C13  H13   107.51  3.000
 HY2  H13A  C13  C14   110.52  3.000
 HY2  H13   C13  C14   110.41  3.000
 HY2  H13A  C13  O13   110.05  3.000
 HY2  H13   C13  O13   110.24  3.000
 HY2  C14   C13  O13   108.11  3.000
 HY2  C8D   O13  C13   118.59  3.000
 HY2  H14A  C14  H14   107.65  3.000
 HY2  H14A  C14  C15   110.83  3.000
 HY2  H14   C14  C15   109.20  3.000
 HY2  H14A  C14  C13   108.90  3.000
 HY2  H14   C14  C13   109.91  3.000
 HY2  C15   C14  C13   110.31  3.000
 HY2  H15A  C15  H15   106.32  3.000
 HY2  H15A  C15  N16   107.48  3.000
 HY2  H15   C15  N16   111.47  3.000
 HY2  H15A  C15  C14   108.42  3.000
 HY2  H15   C15  C14   109.59  3.000
 HY2  N16   C15  C14   113.27  3.000
 HY2  C21   N16  C17   109.83  3.000
 HY2  C21   N16  C15   112.85  3.000
 HY2  C17   N16  C15   110.99  3.000
 HY2  H17A  C17  H17   107.21  3.000
 HY2  H17A  C17  C18   109.01  3.000
 HY2  H17   C17  C18   108.78  3.000
 HY2  H17A  C17  N16   109.01  3.000
 HY2  H17   C17  N16   111.73  3.000
 HY2  C18   C17  N16   110.99  3.000
 HY2  H18A  C18  H18   107.27  3.000
 HY2  H18A  C18  N19   111.90  3.000
 HY2  H18   C18  N19   109.15  3.000
 HY2  H18A  C18  C17   109.29  3.000
 HY2  H18   C18  C17   108.88  3.000
 HY2  N19   C18  C17   110.26  3.000
 HY2  C22   N19  C20   112.67  3.000
 HY2  C22   N19  C18   112.90  3.000
 HY2  C20   N19  C18   109.65  3.000
 HY2  H1A   C1A  C11   108.99  3.000
 HY2  H1A   C1A  N4    108.63  3.000
 HY2  C11   C1A  N4    112.25  3.000
 HY2  H1A   C1A  C1    109.74  3.000
 HY2  C11   C1A  C1    113.16  3.000
 HY2  N4    C1A  C1    103.91  3.000
 HY2  H20A  C20  H20   107.05  3.000
 HY2  H20A  C20  C21   109.13  3.000
 HY2  H20   C20  C21   108.42  3.000
 HY2  H20A  C20  N19   111.29  3.000
 HY2  H20   C20  N19   110.04  3.000
 HY2  C21   C20  N19   110.80  3.000
 HY2  H21A  C21  H21   107.14  3.000
 HY2  H21A  C21  C20   109.29  3.000
 HY2  H21   C21  C20   108.25  3.000
 HY2  H21A  C21  N16   111.46  3.000
 HY2  H21   C21  N16   109.81  3.000
 HY2  C20   C21  N16   110.77  3.000
 HY2  H22A  C22  H22   106.67  3.000
 HY2  H22A  C22  C23   110.01  3.000
 HY2  H22   C22  C23   108.50  3.000
 HY2  H22A  C22  N19   112.21  3.000
 HY2  H22   C22  N19   108.62  3.000
 HY2  C23   C22  N19   110.67  3.000
 HY2  H23A  C23  H23   107.38  3.000
 HY2  H23A  C23  N24   108.65  3.000
 HY2  H23   C23  N24   107.77  3.000
 HY2  H23A  C23  C22   109.82  3.000
 HY2  H23   C23  C22   111.39  3.000
 HY2  N24   C23  C22   111.69  3.000
 HY2  C36   N24  C25   124.81  3.000
 HY2  C36   N24  C23   117.80  3.000
 HY2  C25   N24  C23   117.30  3.000
 HY2  C26   C25  O25   122.25  3.000
 HY2  C26   C25  N24   117.30  3.000
 HY2  O25   C25  N24   120.45  3.000
 HY2  C34   C26  C27   120.06  3.000
 HY2  C34   C26  C25   120.02  3.000
 HY2  C27   C26  C25   119.93  3.000
 HY2  H27   C27  C28   119.55  3.000
 HY2  H27   C27  C26   120.02  3.000
 HY2  C28   C27  C26   120.43  3.000
 HY2  H28   C28  C29   120.25  3.000
 HY2  H28   C28  C27   119.41  3.000
 HY2  C29   C28  C27   120.34  3.000
 HY2  H29   C29  C30   119.08  3.000
 HY2  H29   C29  C28   120.30  3.000
 HY2  C30   C29  C28   120.62  3.000
 HY2  H2DA  C2D  H2D   107.81  3.000
 HY2  H2DA  C2D  C3    109.98  3.000
 HY2  H2D   C2D  C3    112.40  3.000
 HY2  H2DA  C2D  C1    110.71  3.000
 HY2  H2D   C2D  C1    112.93  3.000
 HY2  C3    C2D  C1    102.98  3.000
 HY2  C34   C30  C31   118.81  3.000
 HY2  C34   C30  C29   118.79  3.000
 HY2  C31   C30  C29   122.40  3.000
 HY2  H31   C31  C32   120.28  3.000
 HY2  H31   C31  C30   119.11  3.000
 HY2  C32   C31  C30   120.61  3.000
 HY2  H32   C32  C33   119.45  3.000
 HY2  H32   C32  C31   120.20  3.000
 HY2  C33   C32  C31   120.35  3.000
 HY2  H33   C33  C35   120.05  3.000
 HY2  H33   C33  C32   119.51  3.000
 HY2  C35   C33  C32   120.44  3.000
 HY2  C35   C34  C30   119.75  3.000
 HY2  C35   C34  C26   120.49  3.000
 HY2  C30   C34  C26   119.75  3.000
 HY2  C36   C35  C34   120.06  3.000
 HY2  C36   C35  C33   119.90  3.000
 HY2  C34   C35  C33   120.04  3.000
 HY2  O36   C36  C35   122.13  3.000
 HY2  O36   C36  N24   120.65  3.000
 HY2  C35   C36  N24   117.22  3.000
 HY2  C9A   C5A  C6D   119.77  3.000
 HY2  C9A   C5A  C5D   122.17  3.000
 HY2  C6D   C5A  C5D   118.04  3.000
 HY2  C5A   C5D  O5    120.76  3.000
 HY2  C5A   C5D  N4    116.46  3.000
 HY2  O5    C5D  N4    122.76  3.000
 HY2  H6D   C6D  C5A   118.62  3.000
 HY2  H6D   C6D  C7    120.54  3.000
 HY2  C5A   C6D  C7    120.83  3.000
 HY2  O13   C8D  C9    124.92  3.000
 HY2  O13   C8D  C7    115.62  3.000
 HY2  C9    C8D  C7    119.46  3.000
 HY2  C5A   C9A  N10   121.75  3.000
 HY2  C5A   C9A  C9    119.52  3.000
 HY2  N10   C9A  C9    118.72  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
 HY2  CONST_01  C9A  C9   C8D  C7      0.00   0.0  0
 HY2  CONST_02  C6D  C7   C8D  C9      0.00   0.0  0
 HY2  CONST_03  C29  C28  C27  C26     0.00   0.0  0
 HY2  CONST_04  C29  C30  C34  C26     0.00   0.0  0
 HY2  CONST_05  C31  C30  C34  C26   180.00   0.0  0
 HY2  CONST_06  C33  C35  C34  C26   180.00   0.0  0
 HY2  CONST_07  C30  C34  C26  C27     0.00   0.0  0
 HY2  CONST_08  C35  C34  C26  C27   180.00   0.0  0
 HY2  CONST_09  C30  C29  C28  C27     0.00   0.0  0
 HY2  CONST_10  C34  C26  C27  C28     0.00   0.0  0
 HY2  CONST_11  C31  C30  C29  C28   180.00   0.0  0
 HY2  CONST_12  C34  C30  C29  C28     0.00   0.0  0
 HY2  CONST_13  C32  C31  C30  C29   180.00   0.0  0
 HY2  CONST_14  C35  C34  C30  C29   180.00   0.0  0
 HY2  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 HY2  CONST_16  C33  C35  C34  C30     0.00   0.0  0
 HY2  CONST_17  C35  C34  C30  C31     0.00   0.0  0
 HY2  CONST_18  C35  C33  C32  C31     0.00   0.0  0
 HY2  CONST_19  C34  C30  C31  C32     0.00   0.0  0
 HY2  CONST_20  C34  C35  C33  C32     0.00   0.0  0
 HY2  CONST_21  C8D  C7   C6D  C5A     0.00   0.0  0
 HY2  CONST_22  C36  N24  C25  C26     0.00   0.0  0
 HY2  CONST_23  C5A  C6D  C7   O2    180.00   0.0  0
 HY2  CONST_24  C9   C8D  C7   O2    180.00   0.0  0
 HY2  CONST_25  C6D  C7   C8D  O13   180.00   0.0  0
 HY2  CONST_26  C9A  C9   C8D  O13   180.00   0.0  0
 HY2  CONST_27  C26  C25  N24  C23   180.00   0.0  0
 HY2  CONST_28  C36  N24  C25  O25   180.00   0.0  0
 HY2  CONST_29  H9   C9   C8D  C7    180.00   0.0  0
 HY2  CONST_30  H27  C27  C26  C25     0.00   0.0  0
 HY2  CONST_31  H28  C28  C27  C26   180.00   0.0  0
 HY2  CONST_32  H29  C29  C28  C27   180.00   0.0  0
 HY2  CONST_33  H31  C31  C30  C29     0.00   0.0  0
 HY2  CONST_34  H32  C32  C31  C30   180.00   0.0  0
 HY2  CONST_35  H33  C33  C32  C31   180.00   0.0  0
 HY2  CONST_36  H6D  C6D  C7   C8D   180.00   0.0  0
 HY2  CONST_37  O25  C25  N24  C23     0.00   0.0  0
 HY2  Var_01    N4   C3   C2D  C1    -35.13  30.0  1
 HY2  Var_02    C1A  C1   C2D  C3     35.68  30.0  1
 HY2  Var_03    N19  C18  C17  N16    58.43  30.0  1
 HY2  Var_04    N19  C20  C21  N16   -57.70  30.0  1
 HY2  Var_05    C20  C21  N16  C17    56.67  30.0  1
 HY2  Var_06    C20  N19  C18  C17   -58.11  30.0  1
 HY2  Var_07    C21  N16  C17  C18   -57.24  30.0  1
 HY2  Var_08    C21  C20  N19  C18    57.99  30.0  1
 HY2  Var_09    C6D  C7   O2   C12    -0.20  30.0  2
 HY2  Var_10    C17  N16  C15  C14  -167.74  30.0  3
 HY2  Var_11    C23  C22  N19  C18  -154.77  30.0  3
 HY2  Var_12    N24  C23  C22  N19  -176.64  30.0  3
 HY2  Var_13    C25  N24  C23  C22    86.95  30.0  3
 HY2  Var_14    N16  C15  C14  C13   174.66  30.0  3
 HY2  Var_15    H12  C12  O2   C7   -179.82  30.0  3
 HY2  Var_16    H13  C13  O13  C8D   -58.05  30.0  2
 HY2  Var_17    C15  C14  C13  O13   179.51  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
 HY2  chir_01  C1A  C1  N4  C11  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
 HY2  plan-1  O2   0.020
 HY2  plan-1  C7   0.020
 HY2  plan-1  C9   0.020
 HY2  plan-1  N10  0.020
 HY2  plan-1  O13  0.020
 HY2  plan-1  C5A  0.020
 HY2  plan-1  C5D  0.020
 HY2  plan-1  C6D  0.020
 HY2  plan-1  C8D  0.020
 HY2  plan-1  C9A  0.020
 HY2  plan-1  H6D  0.020
 HY2  plan-1  H9   0.020
 HY2  plan-2  C23  0.020
 HY2  plan-2  N24  0.020
 HY2  plan-2  C25  0.020
 HY2  plan-2  O25  0.020
 HY2  plan-2  C26  0.020
 HY2  plan-2  C27  0.020
 HY2  plan-2  C28  0.020
 HY2  plan-2  C29  0.020
 HY2  plan-2  C30  0.020
 HY2  plan-2  C31  0.020
 HY2  plan-2  C32  0.020
 HY2  plan-2  C33  0.020
 HY2  plan-2  C34  0.020
 HY2  plan-2  C35  0.020
 HY2  plan-2  C36  0.020
 HY2  plan-2  O36  0.020
 HY2  plan-2  H29  0.020
 HY2  plan-2  H28  0.020
 HY2  plan-2  H27  0.020
 HY2  plan-2  H31  0.020
 HY2  plan-2  H32  0.020
 HY2  plan-2  H33  0.020
 HY2  plan-3  C3   0.020
 HY2  plan-3  N4   0.020
 HY2  plan-3  O5   0.020
 HY2  plan-3  C1A  0.020
 HY2  plan-3  C5A  0.020
 HY2  plan-3  C5D  0.020

