# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 00:04:43 2022
#   Inital geometry file: a 159 line input string
#   Ligand name: N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCOc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1
#
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
 H8H  H8H  N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine  ligand  70  38  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H8H
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
 H8H  C1    C   CH3   0  -0.519   8.8184  -1.1270  -1.8444
 H8H  N2    N   NT    0  -0.410   8.2098  -0.0836  -1.0529
 H8H  C3    C   CH2   0  -0.280   6.9941   0.4147  -1.6610
 H8H  C4    C   CH2   0  -0.293   6.4028   1.5458  -0.8402
 H8H  N5    N   NT    0  -0.416   6.1382   1.1062   0.5164
 H8H  C6    C   CH2   0  -0.295   5.5187   2.1260   1.3345
 H8H  C7    C   CH2   0  -0.217   4.0934   2.4427   0.9415
 H8H  O8    O   O2    0  -0.458   3.3302   1.2503   1.0495
 H8H  C9    C   CR6   0   0.430   2.0214   1.2928   0.7887
 H8H  C10   C   CR16  0  -0.495   1.3642   0.0478   0.8864
 H8H  C11   C   CR6   0   0.454   0.0165  -0.0456   0.6529
 H8H  O12   O   O2    0  -0.529  -0.6705  -1.1971   0.7411
 H8H  C13   C   CH1   0   0.018  -0.0167  -2.4675   0.8109
 H8H  C14   C   CH2   0  -0.477  -1.0728  -3.4865   1.1987
 H8H  C15   C   CH2   0  -0.189  -0.4612  -4.8815   1.1841
 H8H  O16   O   O2    0  -0.478   0.1026  -5.1960  -0.0688
 H8H  C17   C   CH2   0  -0.187   1.1170  -4.2900  -0.4377
 H8H  C18   C   CH2   0  -0.493   0.6026  -2.8583  -0.5224
 H8H  C19   C   CR66  0  -0.181  -0.7390   1.1126   0.3056
 H8H  C20   C   CR6   0   0.540  -2.1451   1.1604   0.0310
 H8H  N21   N   NH1   0  -0.765  -2.9264   0.0618   0.1366
 H8H  C22   C   CR6   0   0.315  -4.2857   0.0343  -0.1774
 H8H  C23   C   CR56  0   0.293  -5.2200   0.8165   0.4656
 H8H  O24   O   O     0  -0.467  -5.0168   1.7202   1.4430
 H8H  C25   C   CH2   0   0.069  -6.3099   2.1086   1.8960
 H8H  O26   O   O     0  -0.484  -7.2410   1.6388   0.9310
 H8H  C27   C   CR56  0   0.310  -6.5694   0.7535   0.1582
 H8H  C28   C   CR16  0  -0.357  -7.0655  -0.1073  -0.7880
 H8H  C29   C   CR16  0  -0.251  -6.1427  -0.9287  -1.4427
 H8H  C30   C   CR6   0  -0.138  -4.7959  -0.8508  -1.1452
 H8H  CL3   CL  CL    0  -0.109  -3.6796  -1.8851  -1.9740
 H8H  N32   N   N     0  -0.466  -2.7305   2.2837  -0.3390
 H8H  C33   C   CR16  0   0.041  -1.9738   3.3797  -0.4075
 H8H  N34   N   N     0  -0.472  -0.7000   3.4887  -0.1581
 H8H  C35   C   CR66  0   0.286  -0.0542   2.3463   0.1964
 H8H  C36   C   CR16  0  -0.498   1.3270   2.4297   0.4436
 H8H  C37   C   CH2   0  -0.286   7.3589   0.6114   1.1231
 H8H  C38   C   CH2   0  -0.283   7.9447  -0.5210   0.3021
 H8H  H11   H   HCH3  0   0.232   9.0487  -0.7533  -2.8434
 H8H  H12   H   HCH3  0   0.232   9.7537  -1.4473  -1.3828
 H8H  H13A  H   HCH3  0   0.190   8.1789  -2.0167  -1.9576
 H8H  H31   H   HCH2  0   0.235   7.2192   0.7829  -2.6649
 H8H  H32   H   HCH2  0   0.187   6.2361  -0.3814  -1.7694
 H8H  H41   H   HCH2  0   0.192   7.0900   2.4098  -0.8578
 H8H  H42   H   HCH2  0   0.240   5.4741   1.8643  -1.3175
 H8H  H61   H   HCH2  0   0.245   5.5229   1.7824   2.3723
 H8H  H62   H   HCH2  0   0.209   6.0804   3.0756   1.3221
 H8H  H71   H   HCH2  0   0.246   3.7048   3.2121   1.6165
 H8H  H72   H   HCH2  0   0.236   4.0288   2.8405  -0.0762
 H8H  H10   H   HCR6  0   0.292   1.9579  -0.8166   1.1499
 H8H  H13   H   HCH1  0   0.246   0.7496  -2.4407   1.5948
 H8H  H141  H   HCH2  0   0.260  -1.4707  -3.2747   2.1935
 H8H  H142  H   HCH2  0   0.232  -1.9053  -3.4468   0.4884
 H8H  H151  H   HCH2  0   0.206   0.2951  -4.9627   1.9786
 H8H  H152  H   HCH2  0   0.248  -1.2287  -5.6287   1.3888
 H8H  H171  H   HCH2  0   0.206   1.9538  -4.3379   0.2748
 H8H  H172  H   HCH2  0   0.247   1.4972  -4.6097  -1.4083
 H8H  H181  H   HCH2  0   0.240  -0.1552  -2.7786  -1.3076
 H8H  H182  H   HCH2  0   0.260   1.4308  -2.2018  -0.7973
 H8H  HN21  H   HNH1  0   0.419  -2.4596  -0.8164   0.3060
 H8H  H251  H   HCH2  0   0.238  -6.5144   1.6477   2.8677
 H8H  H252  H   HCH2  0   0.251  -6.3645   3.1943   1.9660
 H8H  H28   H   HCR6  0   0.285  -8.1193  -0.1589  -1.0228
 H8H  H29   H   HCR6  0   0.286  -6.4881  -1.6271  -2.1918
 H8H  H33   H   HCR6  0   0.249  -2.4919   4.2851  -0.7088
 H8H  H36   H   HCR6  0   0.279   1.7986   3.3975   0.3471
 H8H  H371  H   HCH2  0   0.190   8.1170   1.4073   1.2283
 H8H  H372  H   HCH2  0   0.237   7.1355   0.2449   2.1278
 H8H  H381  H   HCH2  0   0.187   7.2522  -1.3811   0.3244
 H8H  H382  H   HCH2  0   0.235   8.8798  -0.8489   0.7629

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
 H8H  C1   N2    single    1.444  0.020  1.444
 H8H  C1   H11   single    0.970  0.020  1.090
 H8H  C1   H12   single    0.970  0.020  1.090
 H8H  C1   H13A  single    0.970  0.020  1.090
 H8H  N2   C3    single    1.448  0.020  1.448
 H8H  N2   C38   single    1.448  0.020  1.448
 H8H  C3   C4    single    1.517  0.020  1.517
 H8H  C3   H31   single    0.970  0.020  1.090
 H8H  C3   H32   single    0.970  0.020  1.090
 H8H  C4   N5    single    1.450  0.020  1.450
 H8H  C4   H41   single    0.970  0.020  1.090
 H8H  C4   H42   single    0.970  0.020  1.090
 H8H  N5   C6    single    1.447  0.020  1.447
 H8H  N5   C37   single    1.450  0.020  1.450
 H8H  C6   C7    single    1.512  0.020  1.512
 H8H  C6   H61   single    0.970  0.020  1.090
 H8H  C6   H62   single    0.970  0.020  1.090
 H8H  C7   O8    single    1.420  0.020  1.420
 H8H  C7   H71   single    0.970  0.020  1.090
 H8H  C7   H72   single    0.970  0.020  1.090
 H8H  O8   C9    single    1.335  0.020  1.335
 H8H  C9   C10   aromatic  1.411  0.020  1.411
 H8H  C9   C36   aromatic  1.376  0.020  1.376
 H8H  C10  C11   aromatic  1.371  0.020  1.371
 H8H  C10  H10   single    0.930  0.020  1.080
 H8H  C11  O12   single    1.344  0.020  1.344
 H8H  C11  C19   aromatic  1.426  0.020  1.426
 H8H  O12  C13   single    1.430  0.020  1.430
 H8H  C13  C14   single    1.518  0.020  1.518
 H8H  C13  C18   single    1.521  0.020  1.521
 H8H  C13  H13   single    0.970  0.020  1.090
 H8H  C14  C15   single    1.523  0.020  1.523
 H8H  C14  H141  single    0.970  0.020  1.090
 H8H  C14  H142  single    0.970  0.020  1.090
 H8H  C15  O16   single    1.410  0.020  1.410
 H8H  C15  H151  single    0.970  0.020  1.090
 H8H  C15  H152  single    0.970  0.020  1.090
 H8H  O16  C17   single    1.409  0.020  1.409
 H8H  C17  C18   single    1.524  0.020  1.524
 H8H  C17  H171  single    0.970  0.020  1.090
 H8H  C17  H172  single    0.970  0.020  1.090
 H8H  C18  H181  single    0.970  0.020  1.090
 H8H  C18  H182  single    0.970  0.020  1.090
 H8H  C19  C20   aromatic  1.433  0.020  1.433
 H8H  C19  C35   aromatic  1.415  0.020  1.415
 H8H  C20  N21   single    1.352  0.020  1.352
 H8H  C20  N32   aromatic  1.320  0.020  1.320
 H8H  N21  C22   single    1.395  0.020  1.395
 H8H  N21  HN21  single    0.860  0.020  1.020
 H8H  C22  C23   aromatic  1.378  0.020  1.378
 H8H  C22  C30   aromatic  1.407  0.020  1.407
 H8H  C23  O24   single    1.347  0.020  1.347
 H8H  C23  C27   aromatic  1.385  0.020  1.385
 H8H  O24  C25   single    1.424  0.020  1.424
 H8H  C25  O26   single    1.421  0.020  1.421
 H8H  C25  H251  single    0.970  0.020  1.090
 H8H  C25  H252  single    0.970  0.020  1.090
 H8H  O26  C27   single    1.354  0.020  1.354
 H8H  C27  C28   aromatic  1.372  0.020  1.372
 H8H  C28  C29   aromatic  1.398  0.020  1.398
 H8H  C28  H28   single    0.930  0.020  1.080
 H8H  C29  C30   aromatic  1.381  0.020  1.381
 H8H  C29  H29   single    0.930  0.020  1.080
 H8H  C30  CL3   single    1.733  0.020  1.733
 H8H  N32  C33   aromatic  1.334  0.020  1.334
 H8H  C33  N34   aromatic  1.303  0.020  1.303
 H8H  C33  H33   single    0.930  0.020  1.080
 H8H  N34  C35   aromatic  1.359  0.020  1.359
 H8H  C35  C36   aromatic  1.406  0.020  1.406
 H8H  C36  H36   single    0.930  0.020  1.080
 H8H  C37  C38   single    1.516  0.020  1.516
 H8H  C37  H371  single    0.970  0.020  1.090
 H8H  C37  H372  single    0.970  0.020  1.090
 H8H  C38  H381  single    0.970  0.020  1.090
 H8H  C38  H382  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
 H8H  H13A  C1   H12   107.71  3.000
 H8H  H13A  C1   H11   107.76  3.000
 H8H  H12   C1   H11   107.88  3.000
 H8H  H13A  C1   N2    113.28  3.000
 H8H  H12   C1   N2    109.97  3.000
 H8H  H11   C1   N2    110.08  3.000
 H8H  C38   N2   C3    110.07  3.000
 H8H  C38   N2   C1    111.82  3.000
 H8H  C3    N2   C1    111.86  3.000
 H8H  H32   C3   H31   107.10  3.000
 H8H  H32   C3   C4    108.85  3.000
 H8H  H31   C3   C4    109.03  3.000
 H8H  H32   C3   N2    111.67  3.000
 H8H  H31   C3   N2    109.20  3.000
 H8H  C4    C3   N2    110.89  3.000
 H8H  H42   C4   H41   107.11  3.000
 H8H  H42   C4   N5    110.01  3.000
 H8H  H41   C4   N5    111.45  3.000
 H8H  H42   C4   C3    108.21  3.000
 H8H  H41   C4   C3    109.40  3.000
 H8H  N5    C4   C3    110.55  3.000
 H8H  C37   N5   C6    111.37  3.000
 H8H  C37   N5   C4    109.95  3.000
 H8H  C6    N5   C4    113.16  3.000
 H8H  H62   C6   H61   106.21  3.000
 H8H  H62   C6   C7    107.26  3.000
 H8H  H61   C6   C7    108.43  3.000
 H8H  H62   C6   N5    112.48  3.000
 H8H  H61   C6   N5    108.28  3.000
 H8H  C7    C6   N5    113.85  3.000
 H8H  H72   C7   H71   107.27  3.000
 H8H  H72   C7   O8    110.13  3.000
 H8H  H71   C7   O8    110.64  3.000
 H8H  H72   C7   C6    111.93  3.000
 H8H  H71   C7   C6    108.76  3.000
 H8H  O8    C7   C6    108.12  3.000
 H8H  C9    O8   C7    119.04  3.000
 H8H  C36   C9   C10   120.74  3.000
 H8H  C36   C9   O8    124.74  3.000
 H8H  C10   C9   O8    114.51  3.000
 H8H  H10   C10  C11   121.79  3.000
 H8H  H10   C10  C9    117.80  3.000
 H8H  C11   C10  C9    120.41  3.000
 H8H  C19   C11  O12   116.18  3.000
 H8H  C19   C11  C10   120.47  3.000
 H8H  O12   C11  C10   123.35  3.000
 H8H  C13   O12  C11   122.04  3.000
 H8H  H13   C13  C18   110.39  3.000
 H8H  H13   C13  C14   108.66  3.000
 H8H  C18   C13  C14   109.56  3.000
 H8H  H13   C13  O12   109.42  3.000
 H8H  C18   C13  O12   111.81  3.000
 H8H  C14   C13  O12   106.90  3.000
 H8H  H142  C14  H141  107.87  3.000
 H8H  H142  C14  C15   109.40  3.000
 H8H  H141  C14  C15   109.43  3.000
 H8H  H142  C14  C13   109.81  3.000
 H8H  H141  C14  C13   110.86  3.000
 H8H  C15   C14  C13   109.45  3.000
 H8H  H152  C15  H151  107.32  3.000
 H8H  H152  C15  O16   107.19  3.000
 H8H  H151  C15  O16   110.52  3.000
 H8H  H152  C15  C14   110.07  3.000
 H8H  H151  C15  C14   109.68  3.000
 H8H  O16   C15  C14   111.93  3.000
 H8H  C17   O16  C15   112.16  3.000
 H8H  H172  C17  H171  107.37  3.000
 H8H  H172  C17  C18   110.10  3.000
 H8H  H171  C17  C18   109.50  3.000
 H8H  H172  C17  O16   107.19  3.000
 H8H  H171  C17  O16   110.49  3.000
 H8H  C18   C17  O16   112.06  3.000
 H8H  H182  C18  H181  107.51  3.000
 H8H  H182  C18  C17   108.84  3.000
 H8H  H181  C18  C17   110.01  3.000
 H8H  H182  C18  C13   112.02  3.000
 H8H  H181  C18  C13   109.17  3.000
 H8H  C17   C18  C13   109.27  3.000
 H8H  C35   C19  C20   115.52  3.000
 H8H  C35   C19  C11   118.07  3.000
 H8H  C20   C19  C11   126.41  3.000
 H8H  N32   C20  N21   117.20  3.000
 H8H  N32   C20  C19   121.14  3.000
 H8H  N21   C20  C19   121.65  3.000
 H8H  HN21  N21  C22   118.12  3.000
 H8H  HN21  N21  C20   116.93  3.000
 H8H  C22   N21  C20   124.15  3.000
 H8H  C30   C22  C23   115.60  3.000
 H8H  C30   C22  N21   121.36  3.000
 H8H  C23   C22  N21   122.98  3.000
 H8H  C27   C23  O24   109.79  3.000
 H8H  C27   C23  C22   122.08  3.000
 H8H  O24   C23  C22   128.13  3.000
 H8H  C25   O24  C23   106.07  3.000
 H8H  H252  C25  H251  110.68  3.000
 H8H  H252  C25  O26   109.90  3.000
 H8H  H251  C25  O26   109.95  3.000
 H8H  H252  C25  O24   109.74  3.000
 H8H  H251  C25  O24   109.70  3.000
 H8H  O26   C25  O24   106.79  3.000
 H8H  C27   O26  C25   106.19  3.000
 H8H  C28   C27  O26   128.66  3.000
 H8H  C28   C27  C23   122.26  3.000
 H8H  O26   C27  C23   109.08  3.000
 H8H  H28   C28  C29   120.92  3.000
 H8H  H28   C28  C27   122.15  3.000
 H8H  C29   C28  C27   116.93  3.000
 H8H  H29   C29  C30   119.82  3.000
 H8H  H29   C29  C28   119.55  3.000
 H8H  C30   C29  C28   120.63  3.000
 H8H  CL3   C30  C29   119.43  3.000
 H8H  CL3   C30  C22   118.08  3.000
 H8H  C29   C30  C22   122.49  3.000
 H8H  C33   N32  C20   117.53  3.000
 H8H  H33   C33  N34   116.75  3.000
 H8H  H33   C33  N32   115.39  3.000
 H8H  N34   C33  N32   127.87  3.000
 H8H  C35   N34  C33   116.38  3.000
 H8H  C36   C35  N34   117.57  3.000
 H8H  C36   C35  C19   120.91  3.000
 H8H  N34   C35  C19   121.52  3.000
 H8H  H36   C36  C35   117.79  3.000
 H8H  H36   C36  C9    122.81  3.000
 H8H  C35   C36  C9    119.40  3.000
 H8H  H372  C37  H371  107.13  3.000
 H8H  H372  C37  C38   109.05  3.000
 H8H  H371  C37  C38   108.94  3.000
 H8H  H372  C37  N5    109.09  3.000
 H8H  H371  C37  N5    111.83  3.000
 H8H  C38   C37  N5    110.70  3.000
 H8H  H382  C38  H381  107.12  3.000
 H8H  H382  C38  C37   109.04  3.000
 H8H  H381  C38  C37   109.17  3.000
 H8H  H382  C38  N2    109.18  3.000
 H8H  H381  C38  N2    111.64  3.000
 H8H  C37   C38  N2    110.59  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
 H8H  CONST_01  C19  C11  C10  C9      0.00   0.0  0
 H8H  CONST_02  C19  C35  C36  C9      0.00   0.0  0
 H8H  CONST_03  N34  C35  C36  C9    180.00   0.0  0
 H8H  CONST_04  C35  C36  C9   C10     0.00   0.0  0
 H8H  CONST_05  C20  C19  C11  C10   180.00   0.0  0
 H8H  CONST_06  C35  C19  C11  C10     0.00   0.0  0
 H8H  CONST_07  C36  C9   C10  C11     0.00   0.0  0
 H8H  CONST_08  N32  C20  C19  C11   180.00   0.0  0
 H8H  CONST_09  N34  C35  C19  C11   180.00   0.0  0
 H8H  CONST_10  C36  C35  C19  C11     0.00   0.0  0
 H8H  CONST_11  C33  N32  C20  C19     0.00   0.0  0
 H8H  CONST_12  C33  N34  C35  C19     0.00   0.0  0
 H8H  CONST_13  N34  C35  C19  C20     0.00   0.0  0
 H8H  CONST_14  C36  C35  C19  C20   180.00   0.0  0
 H8H  CONST_15  N34  C33  N32  C20     0.00   0.0  0
 H8H  CONST_16  C28  C27  C23  C22     0.00   0.0  0
 H8H  CONST_17  C28  C29  C30  C22     0.00   0.0  0
 H8H  CONST_18  C29  C30  C22  C23     0.00   0.0  0
 H8H  CONST_19  C29  C28  C27  C23     0.00   0.0  0
 H8H  CONST_20  C30  C22  C23  C27     0.00   0.0  0
 H8H  CONST_21  C30  C29  C28  C27     0.00   0.0  0
 H8H  CONST_22  C35  C19  C20  N32     0.00   0.0  0
 H8H  CONST_23  C35  N34  C33  N32     0.00   0.0  0
 H8H  CONST_24  C36  C35  N34  C33   180.00   0.0  0
 H8H  CONST_25  C11  C10  C9   O8    180.00   0.0  0
 H8H  CONST_26  C35  C36  C9   O8    180.00   0.0  0
 H8H  CONST_27  O12  C11  C10  C9    180.00   0.0  0
 H8H  CONST_28  N21  C20  C19  C11     0.00   0.0  0
 H8H  CONST_29  C20  C19  C11  O12     0.00   0.0  0
 H8H  CONST_30  C35  C19  C11  O12   180.00   0.0  0
 H8H  CONST_31  C35  C19  C20  N21   180.00   0.0  0
 H8H  CONST_32  C33  N32  C20  N21   180.00   0.0  0
 H8H  CONST_33  O24  C23  C22  N21     0.00   0.0  0
 H8H  CONST_34  C27  C23  C22  N21   180.00   0.0  0
 H8H  CONST_35  C29  C30  C22  N21   180.00   0.0  0
 H8H  CONST_36  CL3  C30  C22  C23   180.00   0.0  0
 H8H  CONST_37  CL3  C30  C29  C28   180.00   0.0  0
 H8H  CONST_38  H36  C36  C9   C10   180.00   0.0  0
 H8H  CONST_39  H10  C10  C11  C19   180.00   0.0  0
 H8H  CONST_40  H33  C33  N32  C20   180.00   0.0  0
 H8H  CONST_41  H29  C29  C30  C22   180.00   0.0  0
 H8H  CONST_42  H28  C28  C27  C23   180.00   0.0  0
 H8H  Var_01    N5   C4   C3   N2    -57.57  30.0  1
 H8H  Var_02    N5   C37  C38  N2     57.95  30.0  1
 H8H  Var_03    C37  C38  N2   C3    -57.32  30.0  1
 H8H  Var_04    C37  N5   C4   C3     57.28  30.0  1
 H8H  Var_05    C38  N2   C3   C4     57.26  30.0  1
 H8H  Var_06    C38  C37  N5   C4    -57.60  30.0  1
 H8H  Var_07    O16  C15  C14  C13   -56.71  30.0  1
 H8H  Var_08    O16  C17  C18  C13    56.62  30.0  1
 H8H  Var_09    C18  C17  O16  C15   -59.40  30.0  1
 H8H  Var_10    O26  C25  O24  C23   -13.72  30.0  1
 H8H  Var_11    C27  C23  O24  C25     8.09  30.0  1
 H8H  Var_12    C28  C27  O26  C25   170.04  30.0  1
 H8H  Var_13    C19  C11  O12  C13   167.08  30.0  2
 H8H  Var_14    C22  N21  C20  C19  -176.89  30.0  2
 H8H  Var_15    C23  C22  N21  C20   -60.81  30.0  2
 H8H  Var_16    C7   C6   N5   C4     69.56  30.0  3
 H8H  Var_17    C10  C9   O8   C7    178.20  30.0  2
 H8H  Var_18    H11  C1   N2   C3     58.69  30.0  3
 H8H  Var_19    O8   C7   C6   N5     59.24  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
 H8H  chir_01  C13  O12  C14  C18  negativ

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
 H8H  plan-1  N21  0.020
 H8H  plan-1  C22  0.020
 H8H  plan-1  C23  0.020
 H8H  plan-1  O24  0.020
 H8H  plan-1  O26  0.020
 H8H  plan-1  C27  0.020
 H8H  plan-1  C28  0.020
 H8H  plan-1  C29  0.020
 H8H  plan-1  C30  0.020
 H8H  plan-1  CL3  0.020
 H8H  plan-1  H28  0.020
 H8H  plan-1  H29  0.020
 H8H  plan-2  O8   0.020
 H8H  plan-2  C9   0.020
 H8H  plan-2  C10  0.020
 H8H  plan-2  C11  0.020
 H8H  plan-2  O12  0.020
 H8H  plan-2  C19  0.020
 H8H  plan-2  C20  0.020
 H8H  plan-2  N21  0.020
 H8H  plan-2  N32  0.020
 H8H  plan-2  C33  0.020
 H8H  plan-2  N34  0.020
 H8H  plan-2  C35  0.020
 H8H  plan-2  C36  0.020
 H8H  plan-2  H10  0.020
 H8H  plan-2  H33  0.020
 H8H  plan-2  H36  0.020

