# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 09:10:56 2020
#   Inital geometry file: a 185 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-(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([C@H]5CCN(C5)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
 YY4  YY4  3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  76  43  .  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_YY4
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
 YY4  CBB  C   CH3   0  -0.445  -1.5080   7.4602  -1.9096
 YY4  OAZ  O   O2    0  -0.455  -1.1770   6.0845  -2.0007
 YY4  CAA  C   CR6   0   0.508  -0.4675   5.5251  -1.0193
 YY4  CAB  C   CR6   0  -0.268  -0.1651   4.1698  -1.1588
 YY4  CLX  CL  CL    0  -0.085  -0.7150   3.3136  -2.5466
 YY4  CAF  C   CR16  0  -0.563  -0.0205   6.2075   0.1091
 YY4  CAE  C   CR6   0   0.511   0.7194   5.5556   1.0914
 YY4  OBA  O   O2    0  -0.454   1.1801   6.1435   2.1966
 YY4  CBC  C   CH3   0  -0.445   0.8991   7.5168   2.4100
 YY4  CAD  C   CR6   0  -0.274   1.0112   4.1992   0.9354
 YY4  CLY  CL  CL    0  -0.081   1.9226   3.3781   2.1420
 YY4  CAC  C   CR6   0   0.517   0.5700   3.5094  -0.1846
 YY4  NAG  N   NR6   0  -0.607   0.9148   2.1537  -0.3433
 YY4  CAL  C   CR6   0   0.748  -0.0262   1.2242  -0.0262
 YY4  OBQ  O   O     0  -0.478  -1.1232   1.5400   0.3874
 YY4  CAH  C   C     0  -0.320   2.1464   1.8461  -1.0548
 YY4  C5   C   CR66  0  -0.117   2.6274   0.5149  -0.6040
 YY4  C6   C   CR16  0  -0.025   3.9394   0.1102  -0.5643
 YY4  N1   N   N     0  -0.481   4.3195  -1.1213  -0.2341
 YY4  C2   C   CR6   0   0.618   3.3453  -1.9686   0.0643
 YY4  NAQ  N   NH1   0  -0.769   3.6228  -3.2604   0.3842
 YY4  CAR  C   CR6   0   0.364   4.8232  -3.9589   0.4646
 YY4  CAS  C   CR16  0  -0.314   6.0878  -3.4161   0.2236
 YY4  CAT  C   CR16  0  -0.245   7.2153  -4.2202   0.3375
 YY4  CAU  C   CR16  0  -0.278   7.1194  -5.5582   0.6873
 YY4  CAV  C   CR16  0  -0.245   5.8610  -6.0974   0.9266
 YY4  CAW  C   CR16  0  -0.354   4.7285  -5.3111   0.8177
 YY4  N3   N   N     0  -0.516   2.0401  -1.6735   0.0998
 YY4  C4   C   CR66  0   0.572   1.6902  -0.4503  -0.2270
 YY4  NAK  N   NR6   0  -0.637   0.3470  -0.1089  -0.1801
 YY4  CBD  C   CH1   0  -0.137  -0.6372  -1.1669   0.0161
 YY4  CBH  C   CH2   0  -0.234  -1.8886  -1.0740  -0.8608
 YY4  CBE  C   CH2   0  -0.470  -1.1677  -1.3705   1.4309
 YY4  CBF  C   CH2   0  -0.290  -2.3499  -2.2987   1.1925
 YY4  NBG  N   NT    0  -0.499  -2.8316  -1.9138  -0.1364
 YY4  CBI  C   C     0   0.561  -3.9623  -2.3336  -0.7319
 YY4  OBK  O   O     0  -0.513  -4.2619  -1.9646  -1.8653
 YY4  CBJ  C   C1    0  -0.394  -4.8192  -3.2682   0.0398
 YY4  CBL  C   C1    0  -0.161  -5.8894  -3.8359  -0.5130
 YY4  CBM  C   CH2   0  -0.327  -6.7522  -4.8313   0.1944
 YY4  NBN  N   NT    0  -0.406  -8.1707  -4.5264   0.0929
 YY4  CBP  C   CH3   0  -0.531  -8.6860  -4.7687  -1.2388
 YY4  CBO  C   CH3   0  -0.522  -8.9237  -5.2822   1.0724
 YY4  H1   H   HCH3  0   0.270  -2.0674   7.6979  -2.8100
 YY4  H2   H   HCH3  0   0.239  -2.1335   7.6682  -1.0386
 YY4  H3   H   HCH3  0   0.238  -0.6155   8.0888  -1.8698
 YY4  H4   H   HCR6  0   0.325  -0.2513   7.2567   0.2241
 YY4  H5   H   HCH3  0   0.270   1.3619   7.7774   3.3576
 YY4  H6   H   HCH3  0   0.238   1.3253   8.1436   1.6236
 YY4  H7   H   HCH3  0   0.239  -0.1752   7.7036   2.4756
 YY4  H8   H   H     0   0.273   1.9733   1.8605  -2.1366
 YY4  H9   H   H     0   0.285   2.8814   2.6203  -0.8344
 YY4  H10  H   HCR6  0   0.275   4.7314   0.8063  -0.8213
 YY4  H11  H   HNH1  0   0.410   2.7963  -3.8003   0.5930
 YY4  H12  H   HCR6  0   0.284   6.1939  -2.3788  -0.0472
 YY4  H13  H   HCR6  0   0.255   8.1861  -3.7806   0.1466
 YY4  H14  H   HCR6  0   0.252   8.0063  -6.1713   0.7747
 YY4  H15  H   HCR6  0   0.258   5.7558  -7.1393   1.2004
 YY4  H16  H   HCR6  0   0.267   3.7550  -5.7471   1.0105
 YY4  H17  H   HCH1  0   0.295  -0.1235  -2.0831  -0.2688
 YY4  H18  H   HCH2  0   0.252  -2.2721  -0.0598  -0.9663
 YY4  H19  H   HCH2  0   0.253  -1.6986  -1.4669  -1.8602
 YY4  H20  H   HCH2  0   0.261  -0.4234  -1.8185   2.0880
 YY4  H21  H   HCH2  0   0.258  -1.4998  -0.4316   1.8708
 YY4  H22  H   HCH2  0   0.251  -2.0342  -3.3454   1.2033
 YY4  H23  H   HCH2  0   0.262  -3.1192  -2.1689   1.9523
 YY4  H24  H   H     0   0.267  -4.5603  -3.5052   1.0646
 YY4  H25  H   H     0   0.260  -6.1324  -3.5963  -1.5432
 YY4  H26  H   HCH2  0   0.216  -6.5289  -5.8366  -0.2081
 YY4  H27  H   HCH2  0   0.250  -6.4736  -4.8546   1.2503
 YY4  H29  H   HCH3  0   0.195  -8.5682  -5.8159  -1.5608
 YY4  H30  H   HCH3  0   0.238  -9.7486  -4.5265  -1.2733
 YY4  H31  H   HCH3  0   0.237  -8.1899  -4.1384  -1.9768
 YY4  H32  H   HCH3  0   0.236  -8.5904  -5.0331   2.0807
 YY4  H33  H   HCH3  0   0.235  -9.9821  -5.0300   0.9991
 YY4  H34  H   HCH3  0   0.194  -8.8315  -6.3725   0.9466

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
 YY4  CBC  OBA  single    1.418  0.020  1.418
 YY4  OBA  CAE  single    1.334  0.020  1.334
 YY4  CAE  CAF  aromatic  1.392  0.020  1.392
 YY4  CAE  CAD  aromatic  1.396  0.020  1.396
 YY4  CLY  CAD  single    1.721  0.020  1.721
 YY4  CAF  CAA  aromatic  1.392  0.020  1.392
 YY4  CAD  CAC  aromatic  1.387  0.020  1.387
 YY4  OBK  CBI  double    1.229  0.020  1.229
 YY4  CBB  OAZ  single    1.418  0.020  1.418
 YY4  CAA  OAZ  single    1.334  0.020  1.334
 YY4  CAA  CAB  aromatic  1.396  0.020  1.396
 YY4  OBQ  CAL  double    1.214  0.020  1.214
 YY4  CAC  CAB  aromatic  1.388  0.020  1.388
 YY4  CAC  NAG  single    1.408  0.020  1.408
 YY4  CBL  CBM  single    1.495  0.020  1.495
 YY4  CBL  CBJ  double    1.332  0.020  1.332
 YY4  CBI  CBJ  single    1.484  0.020  1.484
 YY4  CBI  NBG  single    1.345  0.020  1.345
 YY4  CBH  NBG  single    1.456  0.020  1.456
 YY4  CBH  CBD  single    1.531  0.020  1.531
 YY4  CBM  NBN  single    1.454  0.020  1.454
 YY4  CAB  CLX  single    1.721  0.020  1.721
 YY4  NAG  CAL  single    1.360  0.020  1.360
 YY4  NAG  CAH  single    1.455  0.020  1.455
 YY4  NBG  CBF  single    1.465  0.020  1.465
 YY4  CAL  NAK  single    1.393  0.020  1.393
 YY4  CBD  NAK  single    1.458  0.020  1.458
 YY4  CBD  CBE  single    1.525  0.020  1.525
 YY4  NAK  C4   single    1.387  0.020  1.387
 YY4  NBN  CBO  single    1.448  0.020  1.448
 YY4  NBN  CBP  single    1.448  0.020  1.448
 YY4  CBF  CBE  single    1.522  0.020  1.522
 YY4  CAH  C5   single    1.485  0.020  1.485
 YY4  C4   C5   aromatic  1.397  0.020  1.397
 YY4  C4   N3   aromatic  1.314  0.020  1.314
 YY4  C5   C6   aromatic  1.374  0.020  1.374
 YY4  N3   C2   aromatic  1.339  0.020  1.339
 YY4  C6   N1   aromatic  1.330  0.020  1.330
 YY4  C2   N1   aromatic  1.325  0.020  1.325
 YY4  C2   NAQ  single    1.359  0.020  1.359
 YY4  CAS  CAT  aromatic  1.389  0.020  1.389
 YY4  CAS  CAR  aromatic  1.397  0.020  1.397
 YY4  CAT  CAU  aromatic  1.386  0.020  1.386
 YY4  NAQ  CAR  single    1.391  0.020  1.391
 YY4  CAR  CAW  aromatic  1.401  0.020  1.401
 YY4  CAU  CAV  aromatic  1.390  0.020  1.390
 YY4  CAW  CAV  aromatic  1.383  0.020  1.383
 YY4  CBB  H1   single    0.970  0.020  1.090
 YY4  CBB  H2   single    0.970  0.020  1.090
 YY4  CBB  H3   single    0.970  0.020  1.090
 YY4  CAF  H4   single    0.930  0.020  1.080
 YY4  CBC  H5   single    0.970  0.020  1.090
 YY4  CBC  H6   single    0.970  0.020  1.090
 YY4  CBC  H7   single    0.970  0.020  1.090
 YY4  CAH  H8   single    0.970  0.020  1.090
 YY4  CAH  H9   single    0.970  0.020  1.090
 YY4  C6   H10  single    0.930  0.020  1.080
 YY4  NAQ  H11  single    0.860  0.020  1.020
 YY4  CAS  H12  single    0.930  0.020  1.080
 YY4  CAT  H13  single    0.930  0.020  1.080
 YY4  CAU  H14  single    0.930  0.020  1.080
 YY4  CAV  H15  single    0.930  0.020  1.080
 YY4  CAW  H16  single    0.930  0.020  1.080
 YY4  CBD  H17  single    0.970  0.020  1.090
 YY4  CBH  H18  single    0.970  0.020  1.090
 YY4  CBH  H19  single    0.970  0.020  1.090
 YY4  CBE  H20  single    0.970  0.020  1.090
 YY4  CBE  H21  single    0.970  0.020  1.090
 YY4  CBF  H22  single    0.970  0.020  1.090
 YY4  CBF  H23  single    0.970  0.020  1.090
 YY4  CBJ  H24  single    0.930  0.020  1.080
 YY4  CBL  H25  single    0.930  0.020  1.080
 YY4  CBM  H26  single    0.970  0.020  1.090
 YY4  CBM  H27  single    0.970  0.020  1.090
 YY4  CBP  H29  single    0.970  0.020  1.090
 YY4  CBP  H30  single    0.970  0.020  1.090
 YY4  CBP  H31  single    0.970  0.020  1.090
 YY4  CBO  H32  single    0.970  0.020  1.090
 YY4  CBO  H33  single    0.970  0.020  1.090
 YY4  CBO  H34  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
 YY4  H3   CBB  H2   109.22  3.000
 YY4  H3   CBB  H1   108.97  3.000
 YY4  H2   CBB  H1   108.92  3.000
 YY4  H3   CBB  OAZ  111.72  3.000
 YY4  H2   CBB  OAZ  111.69  3.000
 YY4  H1   CBB  OAZ  106.22  3.000
 YY4  CAA  OAZ  CBB  118.93  3.000
 YY4  CAF  CAA  CAB  119.17  3.000
 YY4  CAB  CAA  OAZ  116.67  3.000
 YY4  CAF  CAA  OAZ  124.16  3.000
 YY4  CAC  CAB  CLX  119.91  3.000
 YY4  CLX  CAB  CAA  119.64  3.000
 YY4  CAC  CAB  CAA  120.45  3.000
 YY4  H4   CAF  CAE  119.55  3.000
 YY4  H4   CAF  CAA  119.58  3.000
 YY4  CAE  CAF  CAA  120.87  3.000
 YY4  CAD  CAE  OBA  116.65  3.000
 YY4  CAD  CAE  CAF  119.16  3.000
 YY4  OBA  CAE  CAF  124.19  3.000
 YY4  CBC  OBA  CAE  118.89  3.000
 YY4  H7   CBC  H6   109.20  3.000
 YY4  H7   CBC  H5   109.00  3.000
 YY4  H6   CBC  H5   108.91  3.000
 YY4  H7   CBC  OBA  111.69  3.000
 YY4  H6   CBC  OBA  111.73  3.000
 YY4  H5   CBC  OBA  106.21  3.000
 YY4  CAC  CAD  CLY  119.82  3.000
 YY4  CAC  CAD  CAE  120.45  3.000
 YY4  CLY  CAD  CAE  119.73  3.000
 YY4  NAG  CAC  CAD  119.46  3.000
 YY4  NAG  CAC  CAB  120.59  3.000
 YY4  CAD  CAC  CAB  119.91  3.000
 YY4  CAH  NAG  CAL  123.71  3.000
 YY4  CAH  NAG  CAC  117.77  3.000
 YY4  CAL  NAG  CAC  117.54  3.000
 YY4  NAK  CAL  OBQ  121.92  3.000
 YY4  NAK  CAL  NAG  116.29  3.000
 YY4  OBQ  CAL  NAG  121.79  3.000
 YY4  H9   CAH  H8   107.26  3.000
 YY4  H9   CAH  C5   110.90  3.000
 YY4  H8   CAH  C5   111.26  3.000
 YY4  H9   CAH  NAG  108.76  3.000
 YY4  H8   CAH  NAG  110.26  3.000
 YY4  C5   CAH  NAG  108.37  3.000
 YY4  C4   C5   C6   115.43  3.000
 YY4  C6   C5   CAH  125.60  3.000
 YY4  C4   C5   CAH  118.93  3.000
 YY4  H10  C6   N1   116.36  3.000
 YY4  H10  C6   C5   120.08  3.000
 YY4  N1   C6   C5   123.55  3.000
 YY4  C2   N1   C6   115.96  3.000
 YY4  N3   C2   NAQ  113.72  3.000
 YY4  NAQ  C2   N1   120.70  3.000
 YY4  N3   C2   N1   125.58  3.000
 YY4  H11  NAQ  CAR  115.22  3.000
 YY4  H11  NAQ  C2   112.95  3.000
 YY4  CAR  NAQ  C2   131.82  3.000
 YY4  CAW  CAR  CAS  118.66  3.000
 YY4  CAW  CAR  NAQ  116.16  3.000
 YY4  CAS  CAR  NAQ  125.17  3.000
 YY4  H12  CAS  CAT  119.86  3.000
 YY4  H12  CAS  CAR  120.43  3.000
 YY4  CAT  CAS  CAR  119.71  3.000
 YY4  H13  CAT  CAU  119.90  3.000
 YY4  H13  CAT  CAS  118.57  3.000
 YY4  CAU  CAT  CAS  121.53  3.000
 YY4  H14  CAU  CAV  120.57  3.000
 YY4  H14  CAU  CAT  120.70  3.000
 YY4  CAV  CAU  CAT  118.72  3.000
 YY4  H15  CAV  CAW  119.19  3.000
 YY4  H15  CAV  CAU  120.33  3.000
 YY4  CAW  CAV  CAU  120.48  3.000
 YY4  H16  CAW  CAV  119.52  3.000
 YY4  H16  CAW  CAR  119.59  3.000
 YY4  CAV  CAW  CAR  120.89  3.000
 YY4  C4   N3   C2   117.29  3.000
 YY4  NAK  C4   N3   118.62  3.000
 YY4  N3   C4   C5   122.12  3.000
 YY4  NAK  C4   C5   119.26  3.000
 YY4  CBD  NAK  C4   118.66  3.000
 YY4  C4   NAK  CAL  119.93  3.000
 YY4  CBD  NAK  CAL  119.91  3.000
 YY4  H17  CBD  CBE  107.14  3.000
 YY4  H17  CBD  CBH  106.68  3.000
 YY4  CBE  CBD  CBH  104.78  3.000
 YY4  H17  CBD  NAK  104.89  3.000
 YY4  CBE  CBD  NAK  117.16  3.000
 YY4  CBH  CBD  NAK  115.51  3.000
 YY4  H19  CBH  H18  107.93  3.000
 YY4  H19  CBH  NBG  111.17  3.000
 YY4  H18  CBH  NBG  110.93  3.000
 YY4  H19  CBH  CBD  111.14  3.000
 YY4  H18  CBH  CBD  113.56  3.000
 YY4  NBG  CBH  CBD  102.09  3.000
 YY4  H21  CBE  H20  108.63  3.000
 YY4  H21  CBE  CBF  110.63  3.000
 YY4  H20  CBE  CBF  111.99  3.000
 YY4  H21  CBE  CBD  111.47  3.000
 YY4  H20  CBE  CBD  112.15  3.000
 YY4  CBF  CBE  CBD  101.91  3.000
 YY4  H23  CBF  H22  108.13  3.000
 YY4  H23  CBF  NBG  111.67  3.000
 YY4  H22  CBF  NBG  110.82  3.000
 YY4  H23  CBF  CBE  111.51  3.000
 YY4  H22  CBF  CBE  110.98  3.000
 YY4  NBG  CBF  CBE  103.72  3.000
 YY4  CBI  NBG  CBF  126.58  3.000
 YY4  CBF  NBG  CBH  112.96  3.000
 YY4  CBI  NBG  CBH  120.28  3.000
 YY4  CBJ  CBI  OBK  121.85  3.000
 YY4  CBJ  CBI  NBG  116.85  3.000
 YY4  OBK  CBI  NBG  121.30  3.000
 YY4  H24  CBJ  CBL  119.44  3.000
 YY4  H24  CBJ  CBI  119.45  3.000
 YY4  CBL  CBJ  CBI  121.11  3.000
 YY4  H25  CBL  CBM  117.83  3.000
 YY4  H25  CBL  CBJ  118.68  3.000
 YY4  CBM  CBL  CBJ  123.45  3.000
 YY4  H27  CBM  H26  106.32  3.000
 YY4  H27  CBM  NBN  108.71  3.000
 YY4  H26  CBM  NBN  111.23  3.000
 YY4  H27  CBM  CBL  108.92  3.000
 YY4  H26  CBM  CBL  108.45  3.000
 YY4  NBN  CBM  CBL  112.97  3.000
 YY4  CBO  NBN  CBP  110.46  3.000
 YY4  CBP  NBN  CBM  112.09  3.000
 YY4  CBO  NBN  CBM  110.51  3.000
 YY4  H31  CBP  H30  107.08  3.000
 YY4  H31  CBP  H29  107.64  3.000
 YY4  H30  CBP  H29  107.82  3.000
 YY4  H31  CBP  NBN  111.33  3.000
 YY4  H30  CBP  NBN  109.79  3.000
 YY4  H29  CBP  NBN  112.93  3.000
 YY4  H34  CBO  H33  107.60  3.000
 YY4  H34  CBO  H32  107.82  3.000
 YY4  H33  CBO  H32  107.81  3.000
 YY4  H34  CBO  NBN  113.32  3.000
 YY4  H33  CBO  NBN  109.78  3.000
 YY4  H32  CBO  NBN  110.32  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
 YY4  CONST_01  CAD  CAE  CAF  CAA     0.00   0.0  0
 YY4  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 YY4  CONST_03  CAE  CAF  CAA  CAB     0.00   0.0  0
 YY4  CONST_04  CAE  CAD  CAC  CAB     0.00   0.0  0
 YY4  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 YY4  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 YY4  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 YY4  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 YY4  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 YY4  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 YY4  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 YY4  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 YY4  CONST_13  CAU  CAT  CAS  CAR     0.00   0.0  0
 YY4  CONST_14  CAU  CAV  CAW  CAR     0.00   0.0  0
 YY4  CONST_15  CAV  CAU  CAT  CAS     0.00   0.0  0
 YY4  CONST_16  CAV  CAW  CAR  CAS     0.00   0.0  0
 YY4  CONST_17  CAW  CAR  CAS  CAT     0.00   0.0  0
 YY4  CONST_18  CAW  CAV  CAU  CAT     0.00   0.0  0
 YY4  CONST_19  NAG  CAC  CAB  CAA   180.00   0.0  0
 YY4  CONST_20  NAG  CAC  CAD  CAE   180.00   0.0  0
 YY4  CONST_21  NAK  CAL  NAG  CAC   180.00   0.0  0
 YY4  CONST_22  CBD  NAK  CAL  NAG   180.00   0.0  0
 YY4  CONST_24  NAK  CAL  NAG  CAH     0.00   0.0  0
 YY4  CONST_25  CAE  CAF  CAA  OAZ   180.00   0.0  0
 YY4  CONST_26  CAC  CAB  CAA  OAZ   180.00   0.0  0
 YY4  CONST_27  OBA  CAE  CAF  CAA   180.00   0.0  0
 YY4  CONST_28  CLY  CAD  CAC  CAB   180.00   0.0  0
 YY4  CONST_29  CAF  CAA  CAB  CLX   180.00   0.0  0
 YY4  CONST_30  CAD  CAC  CAB  CLX   180.00   0.0  0
 YY4  CONST_31  NAG  CAC  CAB  CLX     0.00   0.0  0
 YY4  CONST_32  CLY  CAD  CAE  CAF   180.00   0.0  0
 YY4  CONST_33  CAC  CAD  CAE  OBA   180.00   0.0  0
 YY4  CONST_34  NAG  CAC  CAD  CLY     0.00   0.0  0
 YY4  CONST_35  NAQ  C2   N1   C6    180.00   0.0  0
 YY4  CONST_36  C4   N3   C2   NAQ   180.00   0.0  0
 YY4  CONST_37  CAT  CAS  CAR  NAQ   180.00   0.0  0
 YY4  CONST_38  CAV  CAW  CAR  NAQ   180.00   0.0  0
 YY4  CONST_39  OBQ  CAL  NAG  CAC     0.00   0.0  0
 YY4  CONST_40  CAH  NAG  CAL  OBQ   180.00   0.0  0
 YY4  CONST_41  CBD  NAK  CAL  OBQ     0.00   0.0  0
 YY4  CONST_43  H4   CAF  CAA  CAB   180.00   0.0  0
 YY4  CONST_44  H10  C6   C5   CAH     0.00   0.0  0
 YY4  CONST_45  H13  CAT  CAS  CAR   180.00   0.0  0
 YY4  CONST_46  H15  CAV  CAW  CAR   180.00   0.0  0
 YY4  CONST_47  H14  CAU  CAT  CAS   180.00   0.0  0
 YY4  CONST_48  H16  CAW  CAR  CAS   180.00   0.0  0
 YY4  CONST_49  H12  CAS  CAT  CAU   180.00   0.0  0
 YY4  CONST_50  OBK  CBI  NBG  CBH     0.00   0.0  0
 YY4  CONST_51  CBJ  CBI  NBG  CBH   180.00   0.0  0
 YY4  CONST_52  OBK  CBI  NBG  CBF   180.00   0.0  0
 YY4  CONST_53  CBJ  CBI  NBG  CBF     0.00   0.0  0
 YY4  Var_01    CAL  NAG  CAC  CAB   -81.50  30.0  2
 YY4  Var_02    CBF  NBG  CBH  CBD    10.26  30.0  1
 YY4  Var_03    NBG  CBF  CBE  CBD   -31.39  30.0  1
 YY4  Var_04    CBE  CBF  NBG  CBH    13.55  30.0  1
 YY4  Var_05    CAR  NAQ  C2   N1     -0.64  30.0  2
 YY4  Var_06    CAS  CAR  NAQ  C2      0.73  30.0  2
 YY4  Var_07    H8   CAH  NAG  CAC   -82.98  30.0  1
 YY4  Var_08    CAF  CAA  OAZ  CBB     0.02  30.0  2
 YY4  Var_09    CAD  CAE  OBA  CBC  -179.34  30.0  2
 YY4  Var_10    CBL  CBJ  CBI  NBG  -173.56  30.0  2
 YY4  Var_11    H1   CBB  OAZ  CAA   179.30  30.0  3
 YY4  Var_12    H5   CBC  OBA  CAE   179.84  30.0  3
 YY4  Var_13    CBM  CBL  CBJ  CBI   177.11   0.0  2
 YY4  Var_14    NBN  CBM  CBL  CBJ   131.43  30.0  3
 YY4  Var_15    CBO  NBN  CBM  CBL  -164.41  30.0  3
 YY4  Var_16    H32  CBO  NBN  CBM    60.21  30.0  3
 YY4  Var_17    H29  CBP  NBN  CBM    59.77  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
 YY4  chir_01  CBD  CBH  NAK  CBE  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
 YY4  plan-1  CBI  0.020
 YY4  plan-1  CBJ  0.020
 YY4  plan-1  CBL  0.020
 YY4  plan-1  CBM  0.020
 YY4  plan-1  H24  0.020
 YY4  plan-1  H25  0.020
 YY4  plan-2  OAZ  0.020
 YY4  plan-2  CAA  0.020
 YY4  plan-2  CAB  0.020
 YY4  plan-2  CLX  0.020
 YY4  plan-2  CAF  0.020
 YY4  plan-2  CAE  0.020
 YY4  plan-2  OBA  0.020
 YY4  plan-2  CAD  0.020
 YY4  plan-2  CLY  0.020
 YY4  plan-2  CAC  0.020
 YY4  plan-2  NAG  0.020
 YY4  plan-2  H4   0.020
 YY4  plan-3  NAQ  0.020
 YY4  plan-3  CAR  0.020
 YY4  plan-3  CAS  0.020
 YY4  plan-3  CAT  0.020
 YY4  plan-3  CAU  0.020
 YY4  plan-3  CAV  0.020
 YY4  plan-3  CAW  0.020
 YY4  plan-3  H12  0.020
 YY4  plan-3  H13  0.020
 YY4  plan-3  H14  0.020
 YY4  plan-3  H15  0.020
 YY4  plan-3  H16  0.020
 YY4  plan-4  CBH  0.020
 YY4  plan-4  CBF  0.020
 YY4  plan-4  NBG  0.020
 YY4  plan-4  CBI  0.020
 YY4  plan-4  OBK  0.020
 YY4  plan-4  CBJ  0.020
 YY4  plan-5  CAC  0.020
 YY4  plan-5  NAG  0.020
 YY4  plan-5  CAL  0.020
 YY4  plan-5  OBQ  0.020
 YY4  plan-5  CAH  0.020
 YY4  plan-5  C5   0.020
 YY4  plan-5  C6   0.020
 YY4  plan-5  N1   0.020
 YY4  plan-5  C2   0.020
 YY4  plan-5  NAQ  0.020
 YY4  plan-5  N3   0.020
 YY4  plan-5  C4   0.020
 YY4  plan-5  NAK  0.020
 YY4  plan-5  CBD  0.020
 YY4  plan-5  H10  0.020

