# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 06:17:02 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncc2CN(C(=O)N([C@H]3CCN(C3)C(=O)/C=C/CN(C)C)c2n1)c4c(Cl)c(OC)cc(OC)c4Cl
#
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
 YY7  YY7  3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  69  38  .  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_YY7
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
 YY7  CAI  C   CH3   0  -0.444  -3.8458   5.2427   2.1327
 YY7  OAG  O   O2    0  -0.455  -3.1729   3.9949   2.1354
 YY7  CAA  C   CR6   0   0.507  -3.3587   3.1580   1.1134
 YY7  CAB  C   CR6   0  -0.265  -2.6658   1.9478   1.1626
 YY7  CLJ  CL  CL    0  -0.086  -1.6390   1.6107   2.5029
 YY7  CAF  C   CR16  0  -0.563  -4.1917   3.4207   0.0286
 YY7  CAE  C   CR6   0   0.510  -4.3328   2.4958  -1.0018
 YY7  OAH  O   O2    0  -0.454  -5.1074   2.6785  -2.0720
 YY7  CAJ  C   CH3   0  -0.445  -5.8365   3.8882  -2.1938
 YY7  CAD  C   CR6   0  -0.278  -3.6271   1.2926  -0.9380
 YY7  CLK  CL  CL    0  -0.081  -3.7922   0.1398  -2.2048
 YY7  CAC  C   CR6   0   0.518  -2.7971   1.0191   0.1395
 YY7  NAK  N   NR6   0  -0.604  -2.1359  -0.2216   0.2089
 YY7  CAP  C   CR6   0   0.745  -0.8075  -0.2432  -0.0848
 YY7  OBL  O   O     0  -0.481  -0.2187   0.7538  -0.4526
 YY7  CAL  C   C     0  -0.319  -2.8337  -1.3213   0.8594
 YY7  C5   C   CR66  0  -0.121  -2.2613  -2.5995   0.3630
 YY7  C6   C   CR16  0  -0.049  -2.9398  -3.7911   0.2476
 YY7  N1   N   N     0  -0.479  -2.3695  -4.9299  -0.1247
 YY7  C2   C   CR6   0   0.604  -1.0631  -4.8684  -0.3915
 YY7  NAU  N   NH1   0  -0.646  -0.4384  -6.0003  -0.7447
 YY7  CAV  C   CH3   0  -0.509  -1.0947  -7.2778  -0.8481
 YY7  N3   N   N     0  -0.512  -0.3120  -3.7564  -0.3520
 YY7  C4   C   CR66  0   0.561  -0.9093  -2.6465   0.0170
 YY7  NAO  N   NR6   0  -0.635  -0.1676  -1.4720   0.0440
 YY7  CAW  C   CH1   0  -0.137   1.2823  -1.5514  -0.0805
 YY7  CBA  C   CH2   0  -0.233   2.0604  -0.6531   0.8870
 YY7  CAX  C   CH2   0  -0.469   1.8841  -1.2681  -1.4532
 YY7  CAY  C   CH2   0  -0.291   3.3588  -1.0845  -1.1253
 YY7  NAZ  N   NT    0  -0.497   3.3455  -0.5117   0.2214
 YY7  CBB  C   C     0   0.559   4.3693   0.0961   0.8455
 YY7  OBC  O   O     0  -0.513   4.2308   0.5971   1.9593
 YY7  CBD  C   C1    0  -0.395   5.6675   0.1278   0.1260
 YY7  CBE  C   C1    0  -0.160   6.6913   0.8450   0.5842
 YY7  CBF  C   CH2   0  -0.329   8.0317   0.8926  -0.0775
 YY7  NBG  N   NT    0  -0.406   8.4563   2.2524  -0.3746
 YY7  CBI  C   CH3   0  -0.529   8.8192   2.9877   0.8182
 YY7  CBH  C   CH3   0  -0.520   9.5459   2.2542  -1.3276
 YY7  H1   H   HCH3  0   0.238  -3.5680   5.8501   1.2684
 YY7  H2   H   HCH3  0   0.238  -4.9306   5.1169   2.1510
 YY7  H3   H   HCH3  0   0.270  -3.5354   5.7561   3.0384
 YY7  H4   H   HCR6  0   0.324  -4.7382   4.3523  -0.0089
 YY7  H5   H   HCH3  0   0.239  -6.5503   4.0144  -1.3767
 YY7  H6   H   HCH3  0   0.238  -5.1758   4.7571  -2.2308
 YY7  H7   H   HCH3  0   0.270  -6.3815   3.8204  -3.1310
 YY7  H8   H   H     0   0.268  -2.7418  -1.2341   1.9480
 YY7  H9   H   H     0   0.279  -3.8943  -1.2511   0.6177
 YY7  H10  H   HCR6  0   0.268  -4.0005  -3.8347   0.4775
 YY7  H11  H   HNH1  0   0.398   0.5464  -5.9393  -0.9369
 YY7  H12  H   HCH3  0   0.234  -1.9096  -7.2585  -1.5727
 YY7  H13  H   HCH3  0   0.250  -0.3612  -8.0086  -1.1772
 YY7  H14  H   HCH3  0   0.233  -1.5021  -7.6083   0.1087
 YY7  H15  H   HCH1  0   0.294   1.5284  -2.5811   0.1727
 YY7  H16  H   HCH2  0   0.251   1.5959   0.3193   1.0469
 YY7  H17  H   HCH2  0   0.251   2.1720  -1.1313   1.8615
 YY7  H18  H   HCH2  0   0.259   1.7219  -2.0892  -2.1503
 YY7  H19  H   HCH2  0   0.258   1.4760  -0.3579  -1.8877
 YY7  H20  H   HCH2  0   0.249   3.8894  -2.0409  -1.1356
 YY7  H21  H   HCH2  0   0.262   3.8484  -0.4207  -1.8364
 YY7  H22  H   H     0   0.270   5.7850  -0.4515  -0.7820
 YY7  H23  H   H     0   0.262   6.5608   1.4180   1.4969
 YY7  H24  H   HCH2  0   0.215   8.7639   0.3716   0.5661
 YY7  H25  H   HCH2  0   0.249   7.9887   0.3300  -1.0128
 YY7  H27  H   HCH3  0   0.194   9.6671   2.5382   1.3597
 YY7  H28  H   HCH3  0   0.237   9.0967   4.0082   0.5521
 YY7  H29  H   HCH3  0   0.239   7.9806   3.0531   1.5116
 YY7  H30  H   HCH3  0   0.235   9.2416   1.7540  -2.2479
 YY7  H31  H   HCH3  0   0.235   9.8150   3.2805  -1.5802
 YY7  H32  H   HCH3  0   0.193  10.4533   1.7528  -0.9561

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
 YY7  CAJ  OAH  single    1.418  0.020  1.418
 YY7  OAH  CAE  single    1.334  0.020  1.334
 YY7  CAE  CAF  aromatic  1.392  0.020  1.392
 YY7  CAE  CAD  aromatic  1.396  0.020  1.396
 YY7  CLK  CAD  single    1.721  0.020  1.721
 YY7  CAF  CAA  aromatic  1.393  0.020  1.393
 YY7  CAD  CAC  aromatic  1.387  0.020  1.387
 YY7  OBC  CBB  double    1.229  0.020  1.229
 YY7  CAI  OAG  single    1.418  0.020  1.418
 YY7  OBL  CAP  double    1.215  0.020  1.215
 YY7  CAA  OAG  single    1.334  0.020  1.334
 YY7  CAA  CAB  aromatic  1.395  0.020  1.395
 YY7  CAC  CAB  aromatic  1.388  0.020  1.388
 YY7  CAC  NAK  single    1.408  0.020  1.408
 YY7  CBB  NAZ  single    1.344  0.020  1.344
 YY7  CBB  CBD  single    1.485  0.020  1.485
 YY7  CBA  NAZ  single    1.454  0.020  1.454
 YY7  CBA  CAW  single    1.532  0.020  1.532
 YY7  CBE  CBD  double    1.331  0.020  1.331
 YY7  CBE  CBF  single    1.496  0.020  1.496
 YY7  CAB  CLJ  single    1.722  0.020  1.722
 YY7  NAK  CAP  single    1.361  0.020  1.361
 YY7  NAK  CAL  single    1.456  0.020  1.456
 YY7  CAP  NAO  single    1.391  0.020  1.391
 YY7  NAZ  CAY  single    1.463  0.020  1.463
 YY7  CAW  NAO  single    1.457  0.020  1.457
 YY7  CAW  CAX  single    1.525  0.020  1.525
 YY7  CBF  NBG  single    1.455  0.020  1.455
 YY7  NAO  C4   single    1.389  0.020  1.389
 YY7  CAY  CAX  single    1.522  0.020  1.522
 YY7  CAL  C5   single    1.486  0.020  1.486
 YY7  NBG  CBH  single    1.448  0.020  1.448
 YY7  NBG  CBI  single    1.447  0.020  1.447
 YY7  C4   C5   aromatic  1.396  0.020  1.396
 YY7  C4   N3   aromatic  1.313  0.020  1.313
 YY7  C5   C6   aromatic  1.376  0.020  1.376
 YY7  N3   C2   aromatic  1.342  0.020  1.342
 YY7  C6   N1   aromatic  1.327  0.020  1.327
 YY7  C2   N1   aromatic  1.335  0.020  1.335
 YY7  C2   NAU  single    1.340  0.020  1.340
 YY7  CAV  NAU  single    1.440  0.020  1.440
 YY7  CAI  H1   single    0.970  0.020  1.090
 YY7  CAI  H2   single    0.970  0.020  1.090
 YY7  CAI  H3   single    0.970  0.020  1.090
 YY7  CAF  H4   single    0.930  0.020  1.080
 YY7  CAJ  H5   single    0.970  0.020  1.090
 YY7  CAJ  H6   single    0.970  0.020  1.090
 YY7  CAJ  H7   single    0.970  0.020  1.090
 YY7  CAL  H8   single    0.970  0.020  1.090
 YY7  CAL  H9   single    0.970  0.020  1.090
 YY7  C6   H10  single    0.930  0.020  1.080
 YY7  NAU  H11  single    0.860  0.020  1.020
 YY7  CAV  H12  single    0.970  0.020  1.090
 YY7  CAV  H13  single    0.970  0.020  1.090
 YY7  CAV  H14  single    0.970  0.020  1.090
 YY7  CAW  H15  single    0.970  0.020  1.090
 YY7  CBA  H16  single    0.970  0.020  1.090
 YY7  CBA  H17  single    0.970  0.020  1.090
 YY7  CAX  H18  single    0.970  0.020  1.090
 YY7  CAX  H19  single    0.970  0.020  1.090
 YY7  CAY  H20  single    0.970  0.020  1.090
 YY7  CAY  H21  single    0.970  0.020  1.090
 YY7  CBD  H22  single    0.930  0.020  1.080
 YY7  CBE  H23  single    0.930  0.020  1.080
 YY7  CBF  H24  single    0.970  0.020  1.090
 YY7  CBF  H25  single    0.970  0.020  1.090
 YY7  CBI  H27  single    0.970  0.020  1.090
 YY7  CBI  H28  single    0.970  0.020  1.090
 YY7  CBI  H29  single    0.970  0.020  1.090
 YY7  CBH  H30  single    0.970  0.020  1.090
 YY7  CBH  H31  single    0.970  0.020  1.090
 YY7  CBH  H32  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
 YY7  H3   CAI  H2   108.92  3.000
 YY7  H3   CAI  H1   108.92  3.000
 YY7  H2   CAI  H1   109.27  3.000
 YY7  H3   CAI  OAG  106.18  3.000
 YY7  H2   CAI  OAG  111.72  3.000
 YY7  H1   CAI  OAG  111.73  3.000
 YY7  CAA  OAG  CAI  118.98  3.000
 YY7  CAF  CAA  CAB  119.21  3.000
 YY7  CAB  CAA  OAG  116.61  3.000
 YY7  CAF  CAA  OAG  124.18  3.000
 YY7  CAC  CAB  CLJ  119.95  3.000
 YY7  CLJ  CAB  CAA  119.56  3.000
 YY7  CAC  CAB  CAA  120.49  3.000
 YY7  H4   CAF  CAE  119.73  3.000
 YY7  H4   CAF  CAA  119.48  3.000
 YY7  CAE  CAF  CAA  120.79  3.000
 YY7  CAD  CAE  OAH  116.63  3.000
 YY7  CAD  CAE  CAF  119.18  3.000
 YY7  OAH  CAE  CAF  124.19  3.000
 YY7  CAJ  OAH  CAE  118.98  3.000
 YY7  H7   CAJ  H6   108.90  3.000
 YY7  H7   CAJ  H5   108.95  3.000
 YY7  H6   CAJ  H5   109.19  3.000
 YY7  H7   CAJ  OAH  106.19  3.000
 YY7  H6   CAJ  OAH  111.76  3.000
 YY7  H5   CAJ  OAH  111.75  3.000
 YY7  CAC  CAD  CLK  119.81  3.000
 YY7  CAC  CAD  CAE  120.51  3.000
 YY7  CLK  CAD  CAE  119.68  3.000
 YY7  NAK  CAC  CAD  119.54  3.000
 YY7  NAK  CAC  CAB  120.60  3.000
 YY7  CAD  CAC  CAB  119.81  3.000
 YY7  CAL  NAK  CAP  123.53  3.000
 YY7  CAL  NAK  CAC  117.56  3.000
 YY7  CAP  NAK  CAC  117.51  3.000
 YY7  NAO  CAP  OBL  122.00  3.000
 YY7  NAO  CAP  NAK  116.30  3.000
 YY7  OBL  CAP  NAK  121.70  3.000
 YY7  H9   CAL  H8   107.26  3.000
 YY7  H9   CAL  C5   110.86  3.000
 YY7  H8   CAL  C5   111.59  3.000
 YY7  H9   CAL  NAK  108.57  3.000
 YY7  H8   CAL  NAK  110.10  3.000
 YY7  C5   CAL  NAK  108.41  3.000
 YY7  C4   C5   C6   115.31  3.000
 YY7  C6   C5   CAL  125.66  3.000
 YY7  C4   C5   CAL  119.00  3.000
 YY7  H10  C6   N1   116.40  3.000
 YY7  H10  C6   C5   119.90  3.000
 YY7  N1   C6   C5   123.69  3.000
 YY7  C2   N1   C6   115.92  3.000
 YY7  N3   C2   NAU  116.52  3.000
 YY7  NAU  C2   N1   118.03  3.000
 YY7  N3   C2   N1   125.45  3.000
 YY7  H11  NAU  CAV  119.12  3.000
 YY7  H11  NAU  C2   117.12  3.000
 YY7  CAV  NAU  C2   123.76  3.000
 YY7  H14  CAV  H13  108.30  3.000
 YY7  H14  CAV  H12  108.00  3.000
 YY7  H13  CAV  H12  108.36  3.000
 YY7  H14  CAV  NAU  112.08  3.000
 YY7  H13  CAV  NAU  108.10  3.000
 YY7  H12  CAV  NAU  111.87  3.000
 YY7  C4   N3   C2   116.99  3.000
 YY7  NAO  C4   N3   118.50  3.000
 YY7  N3   C4   C5   122.58  3.000
 YY7  NAO  C4   C5   118.92  3.000
 YY7  CAW  NAO  C4   118.91  3.000
 YY7  C4   NAO  CAP  119.95  3.000
 YY7  CAW  NAO  CAP  119.85  3.000
 YY7  H15  CAW  CAX  107.20  3.000
 YY7  H15  CAW  CBA  107.02  3.000
 YY7  CAX  CAW  CBA  105.01  3.000
 YY7  H15  CAW  NAO  104.87  3.000
 YY7  CAX  CAW  NAO  117.34  3.000
 YY7  CBA  CAW  NAO  114.79  3.000
 YY7  H17  CBA  H16  107.68  3.000
 YY7  H17  CBA  NAZ  111.16  3.000
 YY7  H16  CBA  NAZ  110.92  3.000
 YY7  H17  CBA  CAW  111.03  3.000
 YY7  H16  CBA  CAW  113.54  3.000
 YY7  NAZ  CBA  CAW  102.52  3.000
 YY7  H19  CAX  H18  108.61  3.000
 YY7  H19  CAX  CAY  110.40  3.000
 YY7  H18  CAX  CAY  111.91  3.000
 YY7  H19  CAX  CAW  111.51  3.000
 YY7  H18  CAX  CAW  112.16  3.000
 YY7  CAY  CAX  CAW  102.17  3.000
 YY7  H21  CAY  H20  107.99  3.000
 YY7  H21  CAY  NAZ  111.49  3.000
 YY7  H20  CAY  NAZ  110.81  3.000
 YY7  H21  CAY  CAX  111.62  3.000
 YY7  H20  CAY  CAX  111.25  3.000
 YY7  NAZ  CAY  CAX  103.69  3.000
 YY7  CBB  NAZ  CAY  126.67  3.000
 YY7  CAY  NAZ  CBA  113.03  3.000
 YY7  CBB  NAZ  CBA  120.30  3.000
 YY7  CBD  CBB  OBC  121.93  3.000
 YY7  CBD  CBB  NAZ  116.78  3.000
 YY7  OBC  CBB  NAZ  121.28  3.000
 YY7  H22  CBD  CBE  119.54  3.000
 YY7  H22  CBD  CBB  119.31  3.000
 YY7  CBE  CBD  CBB  121.15  3.000
 YY7  H23  CBE  CBF  117.58  3.000
 YY7  H23  CBE  CBD  118.77  3.000
 YY7  CBF  CBE  CBD  123.65  3.000
 YY7  H25  CBF  H24  106.37  3.000
 YY7  H25  CBF  NBG  108.54  3.000
 YY7  H24  CBF  NBG  111.46  3.000
 YY7  H25  CBF  CBE  109.10  3.000
 YY7  H24  CBF  CBE  108.73  3.000
 YY7  NBG  CBF  CBE  112.43  3.000
 YY7  CBH  NBG  CBI  110.69  3.000
 YY7  CBI  NBG  CBF  112.31  3.000
 YY7  CBH  NBG  CBF  110.81  3.000
 YY7  H29  CBI  H28  107.15  3.000
 YY7  H29  CBI  H27  107.69  3.000
 YY7  H28  CBI  H27  107.80  3.000
 YY7  H29  CBI  NBG  111.22  3.000
 YY7  H28  CBI  NBG  109.76  3.000
 YY7  H27  CBI  NBG  113.00  3.000
 YY7  H32  CBH  H31  107.66  3.000
 YY7  H32  CBH  H30  107.80  3.000
 YY7  H31  CBH  H30  107.76  3.000
 YY7  H32  CBH  NBG  113.42  3.000
 YY7  H31  CBH  NBG  109.84  3.000
 YY7  H30  CBH  NBG  110.18  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
 YY7  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 YY7  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 YY7  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 YY7  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 YY7  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 YY7  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 YY7  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 YY7  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 YY7  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 YY7  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 YY7  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 YY7  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 YY7  CONST_13  NAK  CAC  CAB  CAA   180.00   0.0  0
 YY7  CONST_14  NAK  CAC  CAD  CAE   180.00   0.0  0
 YY7  CONST_15  NAO  CAP  NAK  CAC   180.00   0.0  0
 YY7  CONST_16  CAW  NAO  CAP  NAK   180.00   0.0  0
 YY7  CONST_18  NAO  CAP  NAK  CAL     0.00   0.0  0
 YY7  CONST_19  CAE  CAF  CAA  OAG   180.00   0.0  0
 YY7  CONST_20  CAC  CAB  CAA  OAG   180.00   0.0  0
 YY7  CONST_21  OAH  CAE  CAF  CAA   180.00   0.0  0
 YY7  CONST_22  CLK  CAD  CAC  CAB   180.00   0.0  0
 YY7  CONST_23  CAF  CAA  CAB  CLJ   180.00   0.0  0
 YY7  CONST_24  CAD  CAC  CAB  CLJ   180.00   0.0  0
 YY7  CONST_25  NAK  CAC  CAB  CLJ     0.00   0.0  0
 YY7  CONST_26  CLK  CAD  CAE  CAF   180.00   0.0  0
 YY7  CONST_27  CAC  CAD  CAE  OAH   180.00   0.0  0
 YY7  CONST_28  NAK  CAC  CAD  CLK     0.00   0.0  0
 YY7  CONST_29  NAU  C2   N1   C6    180.00   0.0  0
 YY7  CONST_30  C4   N3   C2   NAU   180.00   0.0  0
 YY7  CONST_31  OBL  CAP  NAK  CAC     0.00   0.0  0
 YY7  CONST_32  CAL  NAK  CAP  OBL   180.00   0.0  0
 YY7  CONST_33  CAW  NAO  CAP  OBL     0.00   0.0  0
 YY7  CONST_35  H4   CAF  CAA  CAB   180.00   0.0  0
 YY7  CONST_36  H10  C6   C5   CAL     0.00   0.0  0
 YY7  CONST_37  OBC  CBB  NAZ  CBA     0.00   0.0  0
 YY7  CONST_38  CBD  CBB  NAZ  CBA   180.00   0.0  0
 YY7  CONST_39  OBC  CBB  NAZ  CAY   180.00   0.0  0
 YY7  CONST_40  CBD  CBB  NAZ  CAY     0.00   0.0  0
 YY7  CONST_41  CAV  NAU  C2   N1      0.00   0.0  0
 YY7  CONST_42  N3   C2   NAU  CAV   180.00   0.0  0
 YY7  CONST_43  H11  NAU  C2   N1    180.00   0.0  0
 YY7  Var_01    CAP  NAK  CAC  CAB   -78.07  30.0  2
 YY7  Var_02    CAY  NAZ  CBA  CAW     7.60  30.0  1
 YY7  Var_03    NAZ  CAY  CAX  CAW   -31.60  30.0  1
 YY7  Var_04    CAX  CAY  NAZ  CBA    15.40  30.0  1
 YY7  Var_05    H8   CAL  NAK  CAC   -80.26  30.0  1
 YY7  Var_06    CAF  CAA  OAG  CAI    -0.63  30.0  2
 YY7  Var_07    CAD  CAE  OAH  CAJ  -179.41  30.0  2
 YY7  Var_08    CBE  CBD  CBB  NAZ   171.65  30.0  2
 YY7  Var_09    H1   CAI  OAG  CAA   -60.40  30.0  3
 YY7  Var_10    H5   CAJ  OAH  CAE   -61.77  30.0  3
 YY7  Var_11    H12  CAV  NAU  C2     59.19  30.0  3
 YY7  Var_12    CBF  CBE  CBD  CBB   178.55   0.0  2
 YY7  Var_13    NBG  CBF  CBE  CBD   125.44  30.0  3
 YY7  Var_14    CBH  NBG  CBF  CBE  -163.95  30.0  3
 YY7  Var_15    H30  CBH  NBG  CBF    58.36  30.0  3
 YY7  Var_16    H27  CBI  NBG  CBF    61.59  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
 YY7  chir_01  CAW  CBA  NAO  CAX  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
 YY7  plan-1  CBB  0.020
 YY7  plan-1  CBD  0.020
 YY7  plan-1  CBE  0.020
 YY7  plan-1  CBF  0.020
 YY7  plan-1  H22  0.020
 YY7  plan-1  H23  0.020
 YY7  plan-2  OAG  0.020
 YY7  plan-2  CAA  0.020
 YY7  plan-2  CAB  0.020
 YY7  plan-2  CLJ  0.020
 YY7  plan-2  CAF  0.020
 YY7  plan-2  CAE  0.020
 YY7  plan-2  OAH  0.020
 YY7  plan-2  CAD  0.020
 YY7  plan-2  CLK  0.020
 YY7  plan-2  CAC  0.020
 YY7  plan-2  NAK  0.020
 YY7  plan-2  H4   0.020
 YY7  plan-3  CBA  0.020
 YY7  plan-3  CAY  0.020
 YY7  plan-3  NAZ  0.020
 YY7  plan-3  CBB  0.020
 YY7  plan-3  OBC  0.020
 YY7  plan-3  CBD  0.020
 YY7  plan-4  C2   0.020
 YY7  plan-4  NAU  0.020
 YY7  plan-4  CAV  0.020
 YY7  plan-4  H11  0.020
 YY7  plan-5  CAC  0.020
 YY7  plan-5  NAK  0.020
 YY7  plan-5  CAP  0.020
 YY7  plan-5  OBL  0.020
 YY7  plan-5  CAL  0.020
 YY7  plan-5  C5   0.020
 YY7  plan-5  C6   0.020
 YY7  plan-5  N1   0.020
 YY7  plan-5  C2   0.020
 YY7  plan-5  NAU  0.020
 YY7  plan-5  N3   0.020
 YY7  plan-5  C4   0.020
 YY7  plan-5  NAO  0.020
 YY7  plan-5  CAW  0.020
 YY7  plan-5  H10  0.020

