# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 09:36:34 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccccc4)nc3N(C5CCN(CC5)C(=O)\C=C/CN(C)C)C2=O)c1Cl
#
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
 YY9  YY9  3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{1-[4-(dimethylamino)but-2-enoyl]piperidin-4-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  79  44  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YY9
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
 YY9  CAI  C   CH3   0  -0.445  -0.2144   7.2685  -2.2250
 YY9  OAH  O   O2    0  -0.454  -0.6573   5.9325  -2.0545
 YY9  CAE  C   CR6   0   0.511  -0.3049   5.2713  -0.9506
 YY9  CAD  C   CR6   0  -0.276  -0.7628   3.9577  -0.8335
 YY9  CLL  CL  CL    0  -0.081  -1.7351   3.2791  -2.0803
 YY9  CAF  C   CR16  0  -0.563   0.4792   5.8094   0.0657
 YY9  CAA  C   CR6   0   0.507   0.8069   5.0563   1.1898
 YY9  OAG  O   O2    0  -0.455   1.5498   5.5061   2.2026
 YY9  CAJ  C   CH3   0  -0.445   2.0326   6.8389   2.1615
 YY9  CAB  C   CR6   0  -0.269   0.3394   3.7452   1.2895
 YY9  CLK  CL  CL    0  -0.086   0.7411   2.8017   2.6722
 YY9  CAC  C   CR6   0   0.518  -0.4404   3.1968   0.2811
 YY9  NAM  N   NR6   0  -0.607  -0.9507   1.8900   0.3980
 YY9  CAR  C   CR6   0   0.754  -0.1137   0.8607   0.0886
 YY9  OAW  O   O     0  -0.480   1.0245   1.0603  -0.2851
 YY9  CAN  C   C     0  -0.316  -2.2171   1.7213   1.0920
 YY9  C5   C   CR66  0  -0.120  -2.8371   0.4494   0.6380
 YY9  C6   C   CR16  0  -0.025  -4.1850   0.1890   0.6109
 YY9  N1   N   N     0  -0.482  -4.7004  -0.9930   0.2824
 YY9  C2   C   CR6   0   0.616  -3.8260  -1.9395  -0.0265
 YY9  NAX  N   NH1   0  -0.769  -4.2451  -3.1950  -0.3395
 YY9  CAY  C   CR6   0   0.363  -5.5122  -3.7684  -0.3717
 YY9  CAZ  C   CR16  0  -0.315  -6.7098  -3.0821  -0.1547
 YY9  CBA  C   CR16  0  -0.245  -7.9173  -3.7666  -0.2171
 YY9  CBB  C   CR16  0  -0.278  -7.9666  -5.1243  -0.4936
 YY9  CBC  C   CR16  0  -0.245  -6.7749  -5.8061  -0.7101
 YY9  CBD  C   CR16  0  -0.354  -5.5641  -5.1403  -0.6500
 YY9  N3   N   N     0  -0.515  -2.4978  -1.7871  -0.0768
 YY9  C4   C   CR66  0   0.571  -2.0111  -0.6102   0.2490
 YY9  NAQ  N   NR6   0  -0.635  -0.6405  -0.4210   0.1959
 YY9  CBE  C   CH1   0  -0.098   0.2380  -1.5869   0.0219
 YY9  CBJ  C   CH2   0  -0.424   1.3744  -1.6329   1.0404
 YY9  CBI  C   CH2   0  -0.336   2.1566  -2.9262   0.8434
 YY9  CBF  C   CH2   0  -0.431   0.7359  -1.7830  -1.4079
 YY9  CBG  C   CH2   0  -0.328   1.5740  -3.0560  -1.4935
 YY9  NBH  N   NT    0  -0.465   2.6516  -3.0219  -0.5188
 YY9  CBK  C   C     0   0.556   3.9417  -2.9526  -0.9221
 YY9  OBL  O   O     0  -0.509   4.2529  -3.0511  -2.1061
 YY9  CBM  C   C1    0  -0.395   4.9902  -2.7575   0.1148
 YY9  CBN  C   C1    0  -0.161   6.2801  -2.8881  -0.1894
 YY9  H1   H   HCH3  0   0.239   0.8756   7.3326  -2.2580
 YY9  H2   H   HCH3  0   0.270  -0.6164   7.6014  -3.1777
 YY9  H3   H   HCH3  0   0.238  -0.5894   7.9233  -1.4351
 YY9  H4   H   HCR6  0   0.324   0.8367   6.8250  -0.0196
 YY9  H5   H   HCH3  0   0.239   2.7153   6.9961   1.3231
 YY9  H6   H   HCH3  0   0.238   1.2172   7.5628   2.1006
 YY9  H7   H   HCH3  0   0.270   2.5742   6.9936   3.0905
 YY9  H8   H   H     0   0.270  -2.0593   1.7213   2.1763
 YY9  H9   H   H     0   0.283  -2.8604   2.5702   0.8590
 YY9  H10  H   HCR6  0   0.274  -4.8945   0.9657   0.8782
 YY9  H11  H   HNH1  0   0.409  -3.4830  -3.8223  -0.5489
 YY9  H12  H   HCR6  0   0.284  -6.6998  -2.0264   0.0599
 YY9  H13  H   HCR6  0   0.255  -8.8339  -3.2169  -0.0441
 YY9  H14  H   HCR6  0   0.252  -8.9142  -5.6440  -0.5417
 YY9  H15  H   HCR6  0   0.258  -6.7843  -6.8669  -0.9245
 YY9  H16  H   HCR6  0   0.267  -4.6440  -5.6884  -0.8182
 YY9  H17  H   HCH1  0   0.271  -0.4077  -2.4379   0.2403
 YY9  H18  H   HCH2  0   0.250   2.0513  -0.7864   0.9350
 YY9  H19  H   HCH2  0   0.249   0.9637  -1.6112   2.0523
 YY9  H20  H   HCH2  0   0.273   2.9611  -2.9998   1.5668
 YY9  H21  H   HCH2  0   0.252   1.5040  -3.7870   1.0245
 YY9  H22  H   HCH2  0   0.247  -0.1163  -1.8708  -2.0861
 YY9  H23  H   HCH2  0   0.245   1.3337  -0.9344  -1.7385
 YY9  H24  H   HCH2  0   0.243   0.9487  -3.9314  -1.2887
 YY9  H25  H   HCH2  0   0.271   1.9832  -3.1765  -2.4916
 YY9  H26  H   H     0   0.265   4.7175  -2.4855   1.1253
 YY9  H28  H   H     0   0.262   6.5556  -3.1529  -1.2049
 YY9  C1   C   CH2   0  -0.328   7.3871  -2.6559   0.7887
 YY9  N2   N   NT    0  -0.406   8.3248  -3.7672   0.8454
 YY9  C7   C   CH3   0  -0.530   9.1504  -3.8476  -0.3417
 YY9  C8   C   CH3   0  -0.521   9.1522  -3.6783   2.0305
 YY9  H27  H   HCH2  0   0.215   7.8966  -1.7107   0.5251
 YY9  H29  H   HCH2  0   0.250   6.9613  -2.5088   1.7838
 YY9  H30  H   HCH3  0   0.194   9.7813  -2.9556  -0.4846
 YY9  H31  H   HCH3  0   0.237   9.8084  -4.7147  -0.2753
 YY9  H32  H   HCH3  0   0.239   8.5425  -3.9709  -1.2377
 YY9  H33  H   HCH3  0   0.235   8.5312  -3.6747   2.9272
 YY9  H34  H   HCH3  0   0.235   9.8132  -4.5444   2.0863
 YY9  H35  H   HCH3  0   0.193   9.7821  -2.7751   2.0535

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
 YY9  CAI  OAH  single    1.418  0.020  1.418
 YY9  OAH  CAE  single    1.334  0.020  1.334
 YY9  CLL  CAD  single    1.721  0.020  1.721
 YY9  CAE  CAD  aromatic  1.396  0.020  1.396
 YY9  CAE  CAF  aromatic  1.392  0.020  1.392
 YY9  CAD  CAC  aromatic  1.388  0.020  1.388
 YY9  CAF  CAA  aromatic  1.392  0.020  1.392
 YY9  CBF  CBG  single    1.527  0.020  1.527
 YY9  CBF  CBE  single    1.527  0.020  1.527
 YY9  CBG  NBH  single    1.453  0.020  1.453
 YY9  CBM  CBN  double    1.332  0.020  1.332
 YY9  CBM  CBK  single    1.488  0.020  1.488
 YY9  CAC  NAM  single    1.408  0.020  1.408
 YY9  CAC  CAB  aromatic  1.388  0.020  1.388
 YY9  NAM  CAR  single    1.362  0.020  1.362
 YY9  NAM  CAN  single    1.454  0.020  1.454
 YY9  CAA  CAB  aromatic  1.395  0.020  1.395
 YY9  CAA  OAG  single    1.334  0.020  1.334
 YY9  OAW  CAR  double    1.214  0.020  1.214
 YY9  CAR  NAQ  single    1.390  0.020  1.390
 YY9  CAJ  OAG  single    1.418  0.020  1.418
 YY9  CAB  CLK  single    1.721  0.020  1.721
 YY9  NBH  CBK  single    1.353  0.020  1.353
 YY9  NBH  CBI  single    1.453  0.020  1.453
 YY9  CAN  C5   single    1.486  0.020  1.486
 YY9  CBE  NAQ  single    1.470  0.020  1.470
 YY9  CBE  CBJ  single    1.527  0.020  1.527
 YY9  CBK  OBL  double    1.228  0.020  1.228
 YY9  NAQ  C4   single    1.385  0.020  1.385
 YY9  C5   C4   aromatic  1.399  0.020  1.399
 YY9  C5   C6   aromatic  1.373  0.020  1.373
 YY9  C4   N3   aromatic  1.315  0.020  1.315
 YY9  CAZ  CBA  aromatic  1.389  0.020  1.389
 YY9  CAZ  CAY  aromatic  1.397  0.020  1.397
 YY9  C6   N1   aromatic  1.331  0.020  1.331
 YY9  CBA  CBB  aromatic  1.387  0.020  1.387
 YY9  N3   C2   aromatic  1.338  0.020  1.338
 YY9  N1   C2   aromatic  1.325  0.020  1.325
 YY9  C2   NAX  single    1.360  0.020  1.360
 YY9  CBJ  CBI  single    1.524  0.020  1.524
 YY9  NAX  CAY  single    1.391  0.020  1.391
 YY9  CAY  CBD  aromatic  1.401  0.020  1.401
 YY9  CBB  CBC  aromatic  1.390  0.020  1.390
 YY9  CBD  CBC  aromatic  1.383  0.020  1.383
 YY9  CAI  H1   single    0.970  0.020  1.090
 YY9  CAI  H2   single    0.970  0.020  1.090
 YY9  CAI  H3   single    0.970  0.020  1.090
 YY9  CAF  H4   single    0.930  0.020  1.080
 YY9  CAJ  H5   single    0.970  0.020  1.090
 YY9  CAJ  H6   single    0.970  0.020  1.090
 YY9  CAJ  H7   single    0.970  0.020  1.090
 YY9  CAN  H8   single    0.970  0.020  1.090
 YY9  CAN  H9   single    0.970  0.020  1.090
 YY9  C6   H10  single    0.930  0.020  1.080
 YY9  NAX  H11  single    0.860  0.020  1.020
 YY9  CAZ  H12  single    0.930  0.020  1.080
 YY9  CBA  H13  single    0.930  0.020  1.080
 YY9  CBB  H14  single    0.930  0.020  1.080
 YY9  CBC  H15  single    0.930  0.020  1.080
 YY9  CBD  H16  single    0.930  0.020  1.080
 YY9  CBE  H17  single    0.970  0.020  1.090
 YY9  CBJ  H18  single    0.970  0.020  1.090
 YY9  CBJ  H19  single    0.970  0.020  1.090
 YY9  CBI  H20  single    0.970  0.020  1.090
 YY9  CBI  H21  single    0.970  0.020  1.090
 YY9  CBF  H22  single    0.970  0.020  1.090
 YY9  CBF  H23  single    0.970  0.020  1.090
 YY9  CBG  H24  single    0.970  0.020  1.090
 YY9  CBG  H25  single    0.970  0.020  1.090
 YY9  CBM  H26  single    0.930  0.020  1.080
 YY9  CBN  H28  single    0.930  0.020  1.080
 YY9  CBN  C1   single    1.495  0.020  1.495
 YY9  C1   N2   single    1.455  0.020  1.455
 YY9  N2   C7   single    1.448  0.020  1.448
 YY9  N2   C8   single    1.448  0.020  1.448
 YY9  C1   H27  single    0.970  0.020  1.090
 YY9  C1   H29  single    0.970  0.020  1.090
 YY9  C7   H30  single    0.970  0.020  1.090
 YY9  C7   H31  single    0.970  0.020  1.090
 YY9  C7   H32  single    0.970  0.020  1.090
 YY9  C8   H33  single    0.970  0.020  1.090
 YY9  C8   H34  single    0.970  0.020  1.090
 YY9  C8   H35  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
 YY9  H3   CAI  H2   108.87  3.000
 YY9  H3   CAI  H1   109.22  3.000
 YY9  H2   CAI  H1   108.95  3.000
 YY9  H3   CAI  OAH  111.76  3.000
 YY9  H2   CAI  OAH  106.18  3.000
 YY9  H1   CAI  OAH  111.75  3.000
 YY9  CAE  OAH  CAI  118.94  3.000
 YY9  CAF  CAE  CAD  119.16  3.000
 YY9  CAF  CAE  OAH  124.15  3.000
 YY9  CAD  CAE  OAH  116.68  3.000
 YY9  CAC  CAD  CLL  119.81  3.000
 YY9  CAC  CAD  CAE  120.48  3.000
 YY9  CLL  CAD  CAE  119.72  3.000
 YY9  H4   CAF  CAA  119.64  3.000
 YY9  H4   CAF  CAE  119.50  3.000
 YY9  CAA  CAF  CAE  120.87  3.000
 YY9  CAB  CAA  OAG  116.68  3.000
 YY9  OAG  CAA  CAF  124.17  3.000
 YY9  CAB  CAA  CAF  119.15  3.000
 YY9  CAJ  OAG  CAA  118.98  3.000
 YY9  H7   CAJ  H6   109.00  3.000
 YY9  H7   CAJ  H5   108.92  3.000
 YY9  H6   CAJ  H5   109.17  3.000
 YY9  H7   CAJ  OAG  106.19  3.000
 YY9  H6   CAJ  OAG  111.74  3.000
 YY9  H5   CAJ  OAG  111.73  3.000
 YY9  CAC  CAB  CLK  119.88  3.000
 YY9  CLK  CAB  CAA  119.62  3.000
 YY9  CAC  CAB  CAA  120.50  3.000
 YY9  NAM  CAC  CAB  120.68  3.000
 YY9  CAB  CAC  CAD  119.84  3.000
 YY9  NAM  CAC  CAD  119.44  3.000
 YY9  CAN  NAM  CAR  123.78  3.000
 YY9  CAN  NAM  CAC  117.58  3.000
 YY9  CAR  NAM  CAC  117.37  3.000
 YY9  NAQ  CAR  OAW  122.04  3.000
 YY9  NAQ  CAR  NAM  116.51  3.000
 YY9  OAW  CAR  NAM  121.44  3.000
 YY9  H9   CAN  H8   107.25  3.000
 YY9  H9   CAN  C5   110.79  3.000
 YY9  H8   CAN  C5   111.24  3.000
 YY9  H9   CAN  NAM  108.76  3.000
 YY9  H8   CAN  NAM  110.30  3.000
 YY9  C5   CAN  NAM  108.47  3.000
 YY9  C4   C5   C6   115.50  3.000
 YY9  C6   C5   CAN  125.30  3.000
 YY9  C4   C5   CAN  119.15  3.000
 YY9  H10  C6   N1   116.31  3.000
 YY9  H10  C6   C5   120.08  3.000
 YY9  N1   C6   C5   123.61  3.000
 YY9  C2   N1   C6   115.88  3.000
 YY9  N3   C2   NAX  113.73  3.000
 YY9  NAX  C2   N1   120.64  3.000
 YY9  N3   C2   N1   125.63  3.000
 YY9  H11  NAX  CAY  115.27  3.000
 YY9  H11  NAX  C2   112.89  3.000
 YY9  CAY  NAX  C2   131.79  3.000
 YY9  CBD  CAY  CAZ  118.69  3.000
 YY9  CBD  CAY  NAX  116.23  3.000
 YY9  CAZ  CAY  NAX  125.08  3.000
 YY9  H12  CAZ  CBA  119.98  3.000
 YY9  H12  CAZ  CAY  120.28  3.000
 YY9  CBA  CAZ  CAY  119.74  3.000
 YY9  H13  CBA  CBB  119.93  3.000
 YY9  H13  CBA  CAZ  118.59  3.000
 YY9  CBB  CBA  CAZ  121.49  3.000
 YY9  H14  CBB  CBC  120.57  3.000
 YY9  H14  CBB  CBA  120.69  3.000
 YY9  CBC  CBB  CBA  118.74  3.000
 YY9  H15  CBC  CBD  119.21  3.000
 YY9  H15  CBC  CBB  120.28  3.000
 YY9  CBD  CBC  CBB  120.51  3.000
 YY9  H16  CBD  CBC  119.53  3.000
 YY9  H16  CBD  CAY  119.64  3.000
 YY9  CBC  CBD  CAY  120.83  3.000
 YY9  C4   N3   C2   117.40  3.000
 YY9  NAQ  C4   N3   118.64  3.000
 YY9  N3   C4   C5   121.91  3.000
 YY9  NAQ  C4   C5   119.45  3.000
 YY9  CBE  NAQ  C4   119.19  3.000
 YY9  C4   NAQ  CAR  120.27  3.000
 YY9  CBE  NAQ  CAR  119.71  3.000
 YY9  H17  CBE  CBF  106.29  3.000
 YY9  H17  CBE  CBJ  106.48  3.000
 YY9  CBF  CBE  CBJ  112.22  3.000
 YY9  H17  CBE  NAQ  103.96  3.000
 YY9  CBJ  CBE  NAQ  112.94  3.000
 YY9  CBF  CBE  NAQ  114.05  3.000
 YY9  H19  CBJ  H18  107.94  3.000
 YY9  H19  CBJ  CBI  109.24  3.000
 YY9  H18  CBJ  CBI  109.15  3.000
 YY9  H19  CBJ  CBE  109.73  3.000
 YY9  H18  CBJ  CBE  112.01  3.000
 YY9  CBI  CBJ  CBE  108.74  3.000
 YY9  H21  CBI  H20  106.17  3.000
 YY9  H21  CBI  NBH  107.84  3.000
 YY9  H20  CBI  NBH  111.61  3.000
 YY9  H21  CBI  CBJ  109.86  3.000
 YY9  H20  CBI  CBJ  110.62  3.000
 YY9  NBH  CBI  CBJ  110.61  3.000
 YY9  H23  CBF  H22  107.60  3.000
 YY9  H23  CBF  CBG  109.35  3.000
 YY9  H22  CBF  CBG  109.05  3.000
 YY9  H23  CBF  CBE  111.29  3.000
 YY9  H22  CBF  CBE  109.71  3.000
 YY9  CBG  CBF  CBE  109.79  3.000
 YY9  H25  CBG  H24  107.37  3.000
 YY9  H25  CBG  NBH  109.86  3.000
 YY9  H24  CBG  NBH  108.46  3.000
 YY9  H25  CBG  CBF  110.55  3.000
 YY9  H24  CBG  CBF  110.04  3.000
 YY9  NBH  CBG  CBF  110.48  3.000
 YY9  CBK  NBH  CBG  120.54  3.000
 YY9  CBK  NBH  CBI  126.94  3.000
 YY9  CBG  NBH  CBI  112.19  3.000
 YY9  CBM  CBK  OBL  120.26  3.000
 YY9  OBL  CBK  NBH  121.65  3.000
 YY9  CBM  CBK  NBH  118.09  3.000
 YY9  H26  CBM  CBN  118.84  3.000
 YY9  H26  CBM  CBK  120.44  3.000
 YY9  CBN  CBM  CBK  120.71  3.000
 YY9  C1   CBN  H28  117.53  3.000
 YY9  C1   CBN  CBM  123.53  3.000
 YY9  H28  CBN  CBM  118.92  3.000
 YY9  H29  C1   H27  106.36  3.000
 YY9  H29  C1   N2   108.58  3.000
 YY9  H27  C1   N2   111.42  3.000
 YY9  H29  C1   CBN  109.16  3.000
 YY9  H27  C1   CBN  108.54  3.000
 YY9  N2   C1   CBN  112.58  3.000
 YY9  C8   N2   C7   110.39  3.000
 YY9  C8   N2   C1   110.68  3.000
 YY9  C7   N2   C1   112.20  3.000
 YY9  H32  C7   H31  107.26  3.000
 YY9  H32  C7   H30  107.72  3.000
 YY9  H31  C7   H30  107.83  3.000
 YY9  H32  C7   N2   111.23  3.000
 YY9  H31  C7   N2   109.77  3.000
 YY9  H30  C7   N2   112.82  3.000
 YY9  H35  C8   H34  107.66  3.000
 YY9  H35  C8   H33  107.81  3.000
 YY9  H34  C8   H33  107.79  3.000
 YY9  H35  C8   N2   113.22  3.000
 YY9  H34  C8   N2   109.83  3.000
 YY9  H33  C8   N2   110.34  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
 YY9  CONST_01  CAB  CAC  CAD  CAE     0.00   0.0  0
 YY9  CONST_02  CAB  CAA  CAF  CAE     0.00   0.0  0
 YY9  CONST_03  CAA  CAF  CAE  CAD     0.00   0.0  0
 YY9  CONST_04  CAA  CAB  CAC  CAD     0.00   0.0  0
 YY9  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 YY9  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 YY9  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 YY9  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 YY9  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 YY9  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 YY9  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 YY9  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 YY9  CONST_13  CBB  CBA  CAZ  CAY     0.00   0.0  0
 YY9  CONST_14  CBB  CBC  CBD  CAY     0.00   0.0  0
 YY9  CONST_15  CBC  CBB  CBA  CAZ     0.00   0.0  0
 YY9  CONST_16  CBC  CBD  CAY  CAZ     0.00   0.0  0
 YY9  CONST_17  CBD  CAY  CAZ  CBA     0.00   0.0  0
 YY9  CONST_18  CBD  CBC  CBB  CBA     0.00   0.0  0
 YY9  CONST_19  NAM  CAC  CAD  CAE   180.00   0.0  0
 YY9  CONST_20  NAM  CAC  CAB  CAA   180.00   0.0  0
 YY9  CONST_21  NAQ  CAR  NAM  CAC   180.00   0.0  0
 YY9  CONST_22  CBE  NAQ  CAR  NAM   180.00   0.0  0
 YY9  CONST_24  NAQ  CAR  NAM  CAN     0.00   0.0  0
 YY9  CONST_25  CAC  CAD  CAE  OAH   180.00   0.0  0
 YY9  CONST_26  CAA  CAF  CAE  OAH   180.00   0.0  0
 YY9  CONST_27  OAG  CAA  CAF  CAE   180.00   0.0  0
 YY9  CONST_28  CLK  CAB  CAC  CAD   180.00   0.0  0
 YY9  CONST_29  CAF  CAE  CAD  CLL   180.00   0.0  0
 YY9  CONST_30  NAM  CAC  CAD  CLL     0.00   0.0  0
 YY9  CONST_31  CAB  CAC  CAD  CLL   180.00   0.0  0
 YY9  CONST_32  CLK  CAB  CAA  CAF   180.00   0.0  0
 YY9  CONST_33  CAC  CAB  CAA  OAG   180.00   0.0  0
 YY9  CONST_34  NAM  CAC  CAB  CLK     0.00   0.0  0
 YY9  CONST_35  NAX  C2   N1   C6    180.00   0.0  0
 YY9  CONST_36  C4   N3   C2   NAX   180.00   0.0  0
 YY9  CONST_37  CBA  CAZ  CAY  NAX   180.00   0.0  0
 YY9  CONST_38  CBC  CBD  CAY  NAX   180.00   0.0  0
 YY9  CONST_39  OAW  CAR  NAM  CAC     0.00   0.0  0
 YY9  CONST_40  CAN  NAM  CAR  OAW   180.00   0.0  0
 YY9  CONST_41  CBE  NAQ  CAR  OAW     0.00   0.0  0
 YY9  CONST_43  H4   CAF  CAE  CAD   180.00   0.0  0
 YY9  CONST_44  H10  C6   C5   CAN     0.00   0.0  0
 YY9  CONST_45  H13  CBA  CAZ  CAY   180.00   0.0  0
 YY9  CONST_46  H15  CBC  CBD  CAY   180.00   0.0  0
 YY9  CONST_47  H14  CBB  CBA  CAZ   180.00   0.0  0
 YY9  CONST_48  H16  CBD  CAY  CAZ   180.00   0.0  0
 YY9  CONST_49  H12  CAZ  CBA  CBB   180.00   0.0  0
 YY9  CONST_50  CBM  CBK  NBH  CBI     0.00   0.0  0
 YY9  CONST_51  OBL  CBK  NBH  CBI   180.00   0.0  0
 YY9  CONST_52  CBM  CBK  NBH  CBG   180.00   0.0  0
 YY9  CONST_53  OBL  CBK  NBH  CBG     0.00   0.0  0
 YY9  CONST_54  C1   CBN  CBM  CBK   180.00   0.0  0
 YY9  CONST_55  H28  CBN  CBM  CBK     0.00   0.0  0
 YY9  CONST_56  C1   CBN  CBM  H26     0.00   0.0  0
 YY9  Var_01    CAR  NAM  CAC  CAD   101.08  30.0  2
 YY9  Var_02    NBH  CBG  CBF  CBE   -54.82  30.0  1
 YY9  Var_03    NBH  CBI  CBJ  CBE    56.97  30.0  1
 YY9  Var_04    CBG  NBH  CBI  CBJ   -62.00  30.0  1
 YY9  Var_05    CBF  CBG  NBH  CBI    60.52  30.0  1
 YY9  Var_06    CAY  NAX  C2   N1     -2.38  30.0  2
 YY9  Var_07    CAZ  CAY  NAX  C2      4.85  30.0  2
 YY9  Var_08    H8   CAN  NAM  CAC   -80.96  30.0  1
 YY9  Var_09    CAD  CAE  OAH  CAI  -179.78  30.0  2
 YY9  Var_10    CAB  CAA  OAG  CAJ  -179.01  30.0  2
 YY9  Var_11    CBN  CBM  CBK  NBH   169.53  30.0  1
 YY9  Var_12    H1   CAI  OAH  CAE    61.42  30.0  3
 YY9  Var_13    H5   CAJ  OAG  CAA   -63.28  30.0  3
 YY9  Var_14    N2   C1   CBN  CBM   128.40  30.0  3
 YY9  Var_15    C7   N2   C1   CBN    71.74  30.0  3
 YY9  Var_16    H30  C7   N2   C1     61.98  30.0  3
 YY9  Var_17    H33  C8   N2   C1     58.36  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
 YY9  chir_01  CBE  CBF  NAQ  CBJ  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
 YY9  plan-1  OAH  0.020
 YY9  plan-1  CAE  0.020
 YY9  plan-1  CAD  0.020
 YY9  plan-1  CLL  0.020
 YY9  plan-1  CAF  0.020
 YY9  plan-1  CAA  0.020
 YY9  plan-1  OAG  0.020
 YY9  plan-1  CAB  0.020
 YY9  plan-1  CLK  0.020
 YY9  plan-1  CAC  0.020
 YY9  plan-1  NAM  0.020
 YY9  plan-1  H4   0.020
 YY9  plan-2  CBK  0.020
 YY9  plan-2  CBM  0.020
 YY9  plan-2  CBN  0.020
 YY9  plan-2  H26  0.020
 YY9  plan-2  H28  0.020
 YY9  plan-2  C1   0.020
 YY9  plan-3  NAX  0.020
 YY9  plan-3  CAY  0.020
 YY9  plan-3  CAZ  0.020
 YY9  plan-3  CBA  0.020
 YY9  plan-3  CBB  0.020
 YY9  plan-3  CBC  0.020
 YY9  plan-3  CBD  0.020
 YY9  plan-3  H12  0.020
 YY9  plan-3  H13  0.020
 YY9  plan-3  H14  0.020
 YY9  plan-3  H15  0.020
 YY9  plan-3  H16  0.020
 YY9  plan-4  CBI  0.020
 YY9  plan-4  CBG  0.020
 YY9  plan-4  NBH  0.020
 YY9  plan-4  CBK  0.020
 YY9  plan-4  OBL  0.020
 YY9  plan-4  CBM  0.020
 YY9  plan-5  CAC  0.020
 YY9  plan-5  NAM  0.020
 YY9  plan-5  CAR  0.020
 YY9  plan-5  OAW  0.020
 YY9  plan-5  CAN  0.020
 YY9  plan-5  C5   0.020
 YY9  plan-5  C6   0.020
 YY9  plan-5  N1   0.020
 YY9  plan-5  C2   0.020
 YY9  plan-5  NAX  0.020
 YY9  plan-5  N3   0.020
 YY9  plan-5  C4   0.020
 YY9  plan-5  NAQ  0.020
 YY9  plan-5  CBE  0.020
 YY9  plan-5  H10  0.020

