# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 11:40:22 2021
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(N)c2nc(n(Cc3ccc(CN4C[C@@H]5C[C@H]4CN5C)cc3)c2n1)c6cncc(F)c6
#
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
 EX0  EX0  2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1~{S},4~{S})-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine  ligand  65  36  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EX0
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
 EX0  N    N  N     0  -0.514   -9.1309  -15.6641  38.6906
 EX0  C    C  CR56  0  -0.026   -6.8055  -15.7346  38.0065
 EX0  O    O  O2    0  -0.460  -10.0419  -13.5720  38.8133
 EX0  C1   C  CR56  0   0.514   -8.0029  -16.3047  38.3962
 EX0  C10  C  CR16  0  -0.277   -7.6891  -18.9362  42.6363
 EX0  C11  C  CR6   0   0.081   -8.7762  -18.3746  43.3036
 EX0  C12  C  CR16  0  -0.277   -9.8262  -17.9794  41.1616
 EX0  C13  C  CR16  0  -0.302   -9.8456  -17.9068  42.5481
 EX0  C14  C  CR6   0  -0.091   -5.7935  -19.1234  37.9947
 EX0  C15  C  CR16  0  -0.315   -4.5426  -19.2841  38.5833
 EX0  C16  C  CR16  0  -0.082   -6.3417  -20.2047  37.3061
 EX0  C17  C  CR6   0   0.450   -3.9377  -20.5149  38.4634
 EX0  C18  C  CR16  0  -0.193   -4.5575  -21.5460  37.7792
 EX0  C19  C  CH2   0  -0.322   -8.7885  -18.2433  44.8062
 EX0  C2   C  CR6   0   0.443   -6.8014  -14.3288  37.8908
 EX0  C20  C  CH2   0  -0.278   -8.7851  -20.6243  45.3523
 EX0  C21  C  CH1   0  -0.170   -7.8477  -19.1421  46.8873
 EX0  C22  C  CH1   0  -0.147   -8.7833  -21.1183  46.8070
 EX0  C23  C  CH2   0  -0.235   -6.7327  -20.1137  47.2729
 EX0  C25  C  CH2   0  -0.444   -9.0598  -19.8110  47.5452
 EX0  C3   C  CR6   0   0.563   -8.9992  -14.3585  38.5591
 EX0  C4   C  CR5   0   0.443   -6.4586  -17.8209  38.0733
 EX0  C5   C  CH2   0  -0.190  -11.2313  -14.1413  39.3659
 EX0  C6   C  CH3   0  -0.697  -11.1128  -14.3734  40.8570
 EX0  C7   C  CH2   0  -0.439   -8.7133  -18.6068  38.9956
 EX0  C8   C  CR6   0   0.123   -8.7400  -18.5342  40.4989
 EX0  C9   C  CR16  0  -0.274   -7.6724  -19.0152  41.2531
 EX0  F    F  F     0  -0.297   -2.7416  -20.7258  39.0187
 EX0  N1   N  N     0  -0.507   -7.9230  -13.6698  38.1788
 EX0  N2   N  N     0  -0.445   -5.8525  -16.6953  37.8140
 EX0  N3   N  NR5   0  -0.528   -7.7788  -17.6474  38.4266
 EX0  N4   N  NH2   0  -0.815   -5.7242  -13.6459  37.5047
 EX0  N5   N  N     0  -0.381   -5.7405  -21.3804  37.2067
 EX0  N6   N  NT    0  -0.413   -8.0874  -19.3280  45.4487
 EX0  N7   N  NT    0  -0.409   -7.4281  -21.4118  47.2695
 EX0  H1   H  HCR6  0   0.249   -6.8581  -19.3265  43.2096
 EX0  H2   H  HCR6  0   0.254  -10.6651  -17.5995  40.5916
 EX0  H3   H  HCR6  0   0.248  -10.7074  -17.4783  43.0465
 EX0  H4   H  HCR6  0   0.300   -4.0681  -18.4764  39.1254
 EX0  H5   H  HCR6  0   0.282   -7.2937  -20.1070  36.7961
 EX0  H6   H  HCR6  0   0.293   -4.0825  -22.5169  37.6922
 EX0  H7   H  HCH2  0   0.254   -8.2923  -17.3062  45.0796
 EX0  H8   H  HCH2  0   0.209   -9.8354  -18.1412  45.1390
 EX0  H10  H  HCH2  0   0.222   -9.8145  -20.5066  44.9907
 EX0  H11  H  HCH1  0   0.244   -7.6412  -18.1004  47.1302
 EX0  H12  H  HCH1  0   0.240   -9.4642  -21.9504  46.9916
 EX0  H13  H  HCH2  0   0.215   -5.9229  -20.0702  46.5362
 EX0  H14  H  HCH2  0   0.219   -6.3056  -19.8886  48.2559
 EX0  H15  H  HCH3  0   0.234   -5.8099  -22.7151  47.1260
 EX0  H16  H  HCH3  0   0.228   -7.3470  -23.3797  46.5893
 EX0  H17  H  HCH3  0   0.193   -6.4588  -22.2523  45.5527
 EX0  H18  H  HCH2  0   0.243   -8.9911  -19.9071  48.6293
 EX0  H19  H  HCH2  0   0.242  -10.0120  -19.3481  47.2806
 EX0  H20  H  HCH2  0   0.243  -12.0078  -13.4061  39.1566
 EX0  H21  H  HCH2  0   0.232  -11.4927  -15.0632  38.8453
 EX0  H22  H  HCH3  0   0.236  -12.0660  -14.7361  41.2430
 EX0  H23  H  HCH3  0   0.243  -10.3541  -15.1194  41.0898
 EX0  H24  H  HCH3  0   0.234  -10.8677  -13.4503  41.3830
 EX0  H25  H  HCH2  0   0.295   -8.4340  -19.6031  38.6611
 EX0  H26  H  HCH2  0   0.295   -9.6991  -18.3963  38.5825
 EX0  H27  H  HCR6  0   0.242   -6.8179  -19.4640  40.7590
 EX0  H28  H  HNH2  0   0.404   -5.7391  -12.6408  37.4867
 EX0  H29  H  HNH2  0   0.413   -4.8527  -14.1126  37.3251
 EX0  H9   H  HCH2  0   0.232   -8.2800  -21.3098  44.6670
 EX0  C24  C  CH3   0  -0.526   -6.7331  -22.4773  46.5941

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
 EX0  N    C1   aromatic  1.330  0.020  1.330
 EX0  N    C3   aromatic  1.319  0.020  1.319
 EX0  C    C1   aromatic  1.382  0.020  1.382
 EX0  C    C2   aromatic  1.411  0.020  1.411
 EX0  C    N2   aromatic  1.367  0.020  1.367
 EX0  O    C3   single    1.331  0.020  1.331
 EX0  O    C5   single    1.430  0.020  1.430
 EX0  C1   N3   aromatic  1.362  0.020  1.362
 EX0  C10  C11  aromatic  1.394  0.020  1.394
 EX0  C10  C9   aromatic  1.386  0.020  1.386
 EX0  C11  C13  aromatic  1.390  0.020  1.390
 EX0  C11  C19  single    1.508  0.020  1.508
 EX0  C12  C13  aromatic  1.388  0.020  1.388
 EX0  C12  C8   aromatic  1.388  0.020  1.388
 EX0  C14  C15  aromatic  1.392  0.020  1.392
 EX0  C14  C16  aromatic  1.394  0.020  1.394
 EX0  C14  C4   single    1.465  0.020  1.465
 EX0  C15  C17  aromatic  1.377  0.020  1.377
 EX0  C16  N5   aromatic  1.324  0.020  1.324
 EX0  C17  C18  aromatic  1.384  0.020  1.384
 EX0  C17  F    single    1.335  0.020  1.335
 EX0  C18  N5   aromatic  1.325  0.020  1.325
 EX0  C19  N6   single    1.443  0.020  1.443
 EX0  C2   N1   aromatic  1.332  0.020  1.332
 EX0  C2   N4   single    1.333  0.020  1.333
 EX0  C20  C22  single    1.536  0.020  1.536
 EX0  C20  N6   single    1.475  0.020  1.475
 EX0  C21  C23  single    1.528  0.020  1.528
 EX0  C21  C25  single    1.533  0.020  1.533
 EX0  C21  N6   single    1.470  0.020  1.470
 EX0  C22  C25  single    1.527  0.020  1.527
 EX0  C22  N7   single    1.462  0.020  1.462
 EX0  C23  N7   single    1.473  0.020  1.473
 EX0  C24  N7   single    1.440  0.020  1.440
 EX0  C3   N1   aromatic  1.333  0.020  1.333
 EX0  C4   N2   aromatic  1.304  0.020  1.304
 EX0  C4   N3   aromatic  1.378  0.020  1.378
 EX0  C5   C6   single    1.514  0.020  1.514
 EX0  C7   C8   single    1.505  0.020  1.505
 EX0  C7   N3   single    1.455  0.020  1.455
 EX0  C8   C9   aromatic  1.393  0.020  1.393
 EX0  C10  H1   single    0.930  0.020  1.080
 EX0  C12  H2   single    0.930  0.020  1.080
 EX0  C13  H3   single    0.930  0.020  1.080
 EX0  C15  H4   single    0.930  0.020  1.080
 EX0  C16  H5   single    0.930  0.020  1.080
 EX0  C18  H6   single    0.930  0.020  1.080
 EX0  C19  H7   single    0.970  0.020  1.090
 EX0  C19  H8   single    0.970  0.020  1.090
 EX0  C20  H9   single    0.970  0.020  1.090
 EX0  C20  H10  single    0.970  0.020  1.090
 EX0  C21  H11  single    0.970  0.020  1.090
 EX0  C22  H12  single    0.970  0.020  1.090
 EX0  C23  H13  single    0.970  0.020  1.090
 EX0  C23  H14  single    0.970  0.020  1.090
 EX0  C24  H15  single    0.970  0.020  1.090
 EX0  C24  H16  single    0.970  0.020  1.090
 EX0  C24  H17  single    0.970  0.020  1.090
 EX0  C25  H18  single    0.970  0.020  1.090
 EX0  C25  H19  single    0.970  0.020  1.090
 EX0  C5   H20  single    0.970  0.020  1.090
 EX0  C5   H21  single    0.970  0.020  1.090
 EX0  C6   H22  single    0.970  0.020  1.090
 EX0  C6   H23  single    0.970  0.020  1.090
 EX0  C6   H24  single    0.970  0.020  1.090
 EX0  C7   H25  single    0.970  0.020  1.090
 EX0  C7   H26  single    0.970  0.020  1.090
 EX0  C9   H27  single    0.930  0.020  1.080
 EX0  N4   H28  single    0.860  0.020  1.020
 EX0  N4   H29  single    0.860  0.020  1.020

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
 EX0  C3   N    C1   111.72  3.000
 EX0  N2   C    C2   133.39  3.000
 EX0  N2   C    C1   110.72  3.000
 EX0  C2   C    C1   115.89  3.000
 EX0  C5   O    C3   119.37  3.000
 EX0  N3   C1   C    105.69  3.000
 EX0  N3   C1   N    127.56  3.000
 EX0  C    C1   N    126.75  3.000
 EX0  H1   C10  C9   119.93  3.000
 EX0  H1   C10  C11  119.38  3.000
 EX0  C9   C10  C11  120.69  3.000
 EX0  C19  C11  C13  120.38  3.000
 EX0  C19  C11  C10  121.23  3.000
 EX0  C13  C11  C10  118.38  3.000
 EX0  H2   C12  C8   119.67  3.000
 EX0  H2   C12  C13  119.77  3.000
 EX0  C8   C12  C13  120.57  3.000
 EX0  H3   C13  C12  119.40  3.000
 EX0  H3   C13  C11  119.65  3.000
 EX0  C12  C13  C11  120.95  3.000
 EX0  C4   C14  C16  122.52  3.000
 EX0  C4   C14  C15  119.22  3.000
 EX0  C16  C14  C15  118.21  3.000
 EX0  H4   C15  C17  121.21  3.000
 EX0  H4   C15  C14  121.31  3.000
 EX0  C17  C15  C14  117.47  3.000
 EX0  H5   C16  N5   116.31  3.000
 EX0  H5   C16  C14  120.51  3.000
 EX0  N5   C16  C14  123.17  3.000
 EX0  F    C17  C18  119.27  3.000
 EX0  F    C17  C15  119.90  3.000
 EX0  C18  C17  C15  120.82  3.000
 EX0  H6   C18  N5   117.94  3.000
 EX0  H6   C18  C17  120.70  3.000
 EX0  N5   C18  C17  121.36  3.000
 EX0  H8   C19  H7   105.99  3.000
 EX0  H8   C19  N6   113.35  3.000
 EX0  H7   C19  N6   108.19  3.000
 EX0  H8   C19  C11  108.44  3.000
 EX0  H7   C19  C11  108.63  3.000
 EX0  N6   C19  C11  111.98  3.000
 EX0  N4   C2   N1   119.32  3.000
 EX0  N4   C2   C    122.47  3.000
 EX0  N1   C2   C    118.21  3.000
 EX0  H10  C20  H9   107.10  3.000
 EX0  H10  C20  N6   111.77  3.000
 EX0  H9   C20  N6   111.93  3.000
 EX0  H10  C20  C22  110.34  3.000
 EX0  H9   C20  C22  113.05  3.000
 EX0  N6   C20  C22  102.72  3.000
 EX0  H11  C21  N6   111.71  3.000
 EX0  H11  C21  C25  118.13  3.000
 EX0  N6   C21  C25  103.64  3.000
 EX0  H11  C21  C23  114.42  3.000
 EX0  N6   C21  C23  106.58  3.000
 EX0  C25  C21  C23  101.02  3.000
 EX0  H12  C22  N7   111.84  3.000
 EX0  H12  C22  C25  117.28  3.000
 EX0  N7   C22  C25  100.77  3.000
 EX0  H12  C22  C20  113.87  3.000
 EX0  N7   C22  C20  111.42  3.000
 EX0  C25  C22  C20  100.50  3.000
 EX0  H14  C23  H13  107.88  3.000
 EX0  H14  C23  N7   111.55  3.000
 EX0  H13  C23  N7   112.49  3.000
 EX0  H14  C23  C21  112.35  3.000
 EX0  H13  C23  C21  110.15  3.000
 EX0  N7   C23  C21  102.43  3.000
 EX0  H19  C25  H18  109.48  3.000
 EX0  H19  C25  C22  113.83  3.000
 EX0  H18  C25  C22  113.19  3.000
 EX0  H19  C25  C21  113.63  3.000
 EX0  H18  C25  C21  114.54  3.000
 EX0  C22  C25  C21   91.31  3.000
 EX0  N1   C3   O    112.44  3.000
 EX0  N1   C3   N    128.35  3.000
 EX0  O    C3   N    119.20  3.000
 EX0  N3   C4   N2   112.81  3.000
 EX0  N3   C4   C14  124.12  3.000
 EX0  N2   C4   C14  123.07  3.000
 EX0  H21  C5   H20  107.94  3.000
 EX0  H21  C5   C6   111.07  3.000
 EX0  H20  C5   C6   110.40  3.000
 EX0  H21  C5   O    110.57  3.000
 EX0  H20  C5   O    104.47  3.000
 EX0  C6   C5   O    112.13  3.000
 EX0  H24  C6   H23  108.67  3.000
 EX0  H24  C6   H22  107.89  3.000
 EX0  H23  C6   H22  107.79  3.000
 EX0  H24  C6   C5   111.28  3.000
 EX0  H23  C6   C5   111.73  3.000
 EX0  H22  C6   C5   109.34  3.000
 EX0  H26  C7   H25  107.03  3.000
 EX0  H26  C7   N3   107.79  3.000
 EX0  H25  C7   N3   108.59  3.000
 EX0  H26  C7   C8   110.69  3.000
 EX0  H25  C7   C8   110.85  3.000
 EX0  N3   C7   C8   111.72  3.000
 EX0  C9   C8   C7   120.70  3.000
 EX0  C9   C8   C12  118.64  3.000
 EX0  C7   C8   C12  120.66  3.000
 EX0  H27  C9   C8   120.01  3.000
 EX0  H27  C9   C10  119.21  3.000
 EX0  C8   C9   C10  120.77  3.000
 EX0  C3   N1   C2   119.06  3.000
 EX0  C4   N2   C    104.74  3.000
 EX0  C7   N3   C4   129.25  3.000
 EX0  C7   N3   C1   123.59  3.000
 EX0  C4   N3   C1   106.03  3.000
 EX0  H29  N4   H28  118.29  3.000
 EX0  H29  N4   C2   120.99  3.000
 EX0  H28  N4   C2   120.37  3.000
 EX0  C18  N5   C16  118.95  3.000
 EX0  C21  N6   C20  104.60  3.000
 EX0  C21  N6   C19  114.84  3.000
 EX0  C20  N6   C19  113.69  3.000
 EX0  C24  N7   C23  115.17  3.000
 EX0  C24  N7   C22  116.59  3.000
 EX0  C23  N7   C22  105.16  3.000
 EX0  H17  C24  H16  107.77  3.000
 EX0  H17  C24  H15  107.15  3.000
 EX0  H16  C24  H15  107.32  3.000
 EX0  H17  C24  N7   114.39  3.000
 EX0  H16  C24  N7   110.02  3.000
 EX0  H15  C24  N7   109.92  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
 EX0  CONST_01  C2   C    C1   N       0.00   0.0  0
 EX0  CONST_02  N2   C    C1   N     180.00   0.0  0
 EX0  CONST_03  C4   N3   C1   N     180.00   0.0  0
 EX0  CONST_04  C2   N1   C3   N       0.00   0.0  0
 EX0  CONST_05  C3   N    C1   C       0.00   0.0  0
 EX0  CONST_06  C4   N3   C1   C       0.00   0.0  0
 EX0  CONST_07  C3   N1   C2   C       0.00   0.0  0
 EX0  CONST_08  C14  C4   N2   C     180.00   0.0  0
 EX0  CONST_09  N3   C4   N2   C       0.00   0.0  0
 EX0  CONST_10  N1   C3   N    C1      0.00   0.0  0
 EX0  CONST_11  N1   C2   C    C1      0.00   0.0  0
 EX0  CONST_12  C4   N2   C    C1      0.00   0.0  0
 EX0  CONST_13  C14  C4   N3   C1    180.00   0.0  0
 EX0  CONST_14  N2   C4   N3   C1      0.00   0.0  0
 EX0  CONST_15  C12  C13  C11  C10     0.00   0.0  0
 EX0  CONST_16  C12  C8   C9   C10     0.00   0.0  0
 EX0  CONST_17  C8   C9   C10  C11     0.00   0.0  0
 EX0  CONST_18  C8   C12  C13  C11     0.00   0.0  0
 EX0  CONST_19  C9   C10  C11  C13     0.00   0.0  0
 EX0  CONST_20  C9   C8   C12  C13     0.00   0.0  0
 EX0  CONST_21  C18  C17  C15  C14     0.00   0.0  0
 EX0  CONST_22  C18  N5   C16  C14     0.00   0.0  0
 EX0  CONST_23  N5   C16  C14  C15     0.00   0.0  0
 EX0  CONST_26  N5   C18  C17  C15     0.00   0.0  0
 EX0  CONST_27  C17  C15  C14  C16     0.00   0.0  0
 EX0  CONST_30  C17  C18  N5   C16     0.00   0.0  0
 EX0  CONST_31  C4   C14  C15  C17   180.00   0.0  0
 EX0  CONST_32  N3   C1   C    C2    180.00   0.0  0
 EX0  CONST_33  C4   N2   C    C2    180.00   0.0  0
 EX0  CONST_34  N3   C1   N    C3    180.00   0.0  0
 EX0  CONST_35  N5   C16  C14  C4    180.00   0.0  0
 EX0  CONST_36  N2   C    C2   N1    180.00   0.0  0
 EX0  CONST_37  N3   C1   C    N2      0.00   0.0  0
 EX0  CONST_38  C7   N3   C1   N       0.00   0.0  0
 EX0  CONST_39  C7   N3   C1   C     180.00   0.0  0
 EX0  CONST_40  C1   N    C3   O     180.00   0.0  0
 EX0  CONST_41  C2   N1   C3   O     180.00   0.0  0
 EX0  CONST_42  N4   C2   C    C1    180.00   0.0  0
 EX0  CONST_43  C7   C8   C9   C10   180.00   0.0  0
 EX0  CONST_44  C19  C11  C13  C12   180.00   0.0  0
 EX0  CONST_45  C7   C8   C12  C13   180.00   0.0  0
 EX0  CONST_46  F    C17  C15  C14   180.00   0.0  0
 EX0  CONST_47  C7   N3   C4   C14     0.00   0.0  0
 EX0  CONST_48  C9   C10  C11  C19   180.00   0.0  0
 EX0  CONST_49  N4   C2   N1   C3    180.00   0.0  0
 EX0  CONST_50  N2   C4   N3   C7    180.00   0.0  0
 EX0  CONST_51  N5   C18  C17  F     180.00   0.0  0
 EX0  CONST_52  N4   C2   C    N2      0.00   0.0  0
 EX0  CONST_53  H3   C13  C11  C10   180.00   0.0  0
 EX0  CONST_54  H27  C9   C10  C11   180.00   0.0  0
 EX0  CONST_55  H2   C12  C13  C11   180.00   0.0  0
 EX0  CONST_56  H1   C10  C11  C13   180.00   0.0  0
 EX0  CONST_57  H5   C16  C14  C15   180.00   0.0  0
 EX0  CONST_58  H6   C18  C17  C15   180.00   0.0  0
 EX0  CONST_59  H4   C15  C14  C16   180.00   0.0  0
 EX0  CONST_60  H28  N4   C2   C     180.00   0.0  0
 EX0  CONST_61  H29  N4   C2   C       0.00   0.0  0
 EX0  Var_01    C22  N7   C23  C21     4.10  30.0  1
 EX0  Var_02    C22  C20  N6   C21    -4.09  30.0  1
 EX0  Var_03    C8   C7   N3   C1    -72.48  30.0  3
 EX0  Var_04    N6   C19  C11  C10   -33.29  30.0  2
 EX0  Var_05    C20  N6   C19  C11   -70.17  30.0  3
 EX0  Var_06    N3   C7   C8   C12   107.25  30.0  1
 EX0  Var_07    N1   C3   O    C5   -173.52  30.0  2
 EX0  Var_08    H15  C24  N7   C22  -170.60  30.0  3
 EX0  Var_09    C6   C5   O    C3     79.39  30.0  3
 EX0  Var_10    H22  C6   C5   O     175.76  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
 EX0  chir_01  C21  C23  C25  N6   positiv
 EX0  chir_02  C22  N7   C20  C25  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
 EX0  plan-1  C10  0.020
 EX0  plan-1  C11  0.020
 EX0  plan-1  C12  0.020
 EX0  plan-1  C13  0.020
 EX0  plan-1  C19  0.020
 EX0  plan-1  C7   0.020
 EX0  plan-1  C8   0.020
 EX0  plan-1  C9   0.020
 EX0  plan-1  H1   0.020
 EX0  plan-1  H2   0.020
 EX0  plan-1  H3   0.020
 EX0  plan-1  H27  0.020
 EX0  plan-2  C14  0.020
 EX0  plan-2  C15  0.020
 EX0  plan-2  C16  0.020
 EX0  plan-2  C17  0.020
 EX0  plan-2  C18  0.020
 EX0  plan-2  C4   0.020
 EX0  plan-2  F    0.020
 EX0  plan-2  N5   0.020
 EX0  plan-2  H4   0.020
 EX0  plan-2  H5   0.020
 EX0  plan-2  H6   0.020
 EX0  plan-3  N    0.020
 EX0  plan-3  C    0.020
 EX0  plan-3  O    0.020
 EX0  plan-3  C1   0.020
 EX0  plan-3  C14  0.020
 EX0  plan-3  C2   0.020
 EX0  plan-3  C3   0.020
 EX0  plan-3  C4   0.020
 EX0  plan-3  C7   0.020
 EX0  plan-3  N1   0.020
 EX0  plan-3  N2   0.020
 EX0  plan-3  N3   0.020
 EX0  plan-3  N4   0.020
 EX0  plan-4  C2   0.020
 EX0  plan-4  N4   0.020
 EX0  plan-4  H28  0.020
 EX0  plan-4  H29  0.020

