# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 06:18:45 2020
#   Inital geometry file: a 177 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-[(propan-2-yl)amino]-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(NC(C)C)nc3N([C@H]4CCN(C4)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
 YY5  YY5  3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  75  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_YY5
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
 YY5  CAI  C   CH3   0  -0.445    5.3463  -4.6602  -2.3550
 YY5  OAH  O   O2    0  -0.454    4.7013  -3.4090  -2.1857
 YY5  CAE  C   CR6   0   0.511    3.9864  -3.1962  -1.0799
 YY5  CAD  C   CR6   0  -0.278    3.3843  -1.9426  -0.9547
 YY5  CLL  CL  CL    0  -0.080    3.5952  -0.7687  -2.1949
 YY5  CAF  C   CR16  0  -0.563    3.8112  -4.1371  -0.0695
 YY5  CAA  C   CR6   0   0.508    3.0460  -3.8412   1.0557
 YY5  OAG  O   O2    0  -0.455    2.8337  -4.6910   2.0620
 YY5  CAJ  C   CH3   0  -0.444    3.4215  -5.9801   2.0065
 YY5  CAB  C   CR6   0  -0.265    2.4552  -2.5819   1.1652
 YY5  CLK  CL  CL    0  -0.086    1.5073  -2.2069   2.5525
 YY5  CAC  C   CR6   0   0.517    2.6224  -1.6358   0.1636
 YY5  NAM  N   NR6   0  -0.605    2.0701  -0.3477   0.2961
 YY5  CAR  C   CR6   0   0.746    0.7394  -0.2073   0.0475
 YY5  OAW  O   O     0  -0.481    0.0592  -1.1410  -0.3286
 YY5  CAN  C   C     0  -0.315    2.8797   0.6624   0.9615
 YY5  C5   C   CR66  0  -0.125    2.3914   2.0047   0.5520
 YY5  C6   C   CR16  0  -0.047    3.1573   3.1466   0.4837
 YY5  N1   N   N     0  -0.480    2.6698   4.3451   0.1920
 YY5  C2   C   CR6   0   0.615    1.3557   4.4017  -0.0361
 YY5  NAX  N   NH1   0  -0.651    0.7949   5.5976  -0.2763
 YY5  CAY  C   CH1   0  -0.084    1.5242   6.8445  -0.4210
 YY5  CBA  C   CH3   0  -0.649    2.1548   6.9783  -1.8038
 YY5  CAZ  C   CH3   0  -0.671    0.5796   7.9998  -0.1248
 YY5  N3   N   N     0  -0.514    0.5248   3.3475  -0.0433
 YY5  C4   C   CR66  0   0.563    1.0404   2.1747   0.2464
 YY5  NAQ  N   NR6   0  -0.636    0.2062   1.0636   0.2315
 YY5  CBB  C   CH1   0  -0.140   -1.2345   1.2651   0.1416
 YY5  CBF  C   CH2   0  -0.232   -2.0648   0.4136   1.1086
 YY5  CBC  C   CH2   0  -0.466   -1.8895   1.0630  -1.2214
 YY5  CBD  C   CH2   0  -0.295   -3.3658   1.0150  -0.8556
 YY5  NBE  N   NT    0  -0.495   -3.3700   0.3904   0.4675
 YY5  CBG  C   C     0   0.560   -4.4202  -0.1791   1.0841
 YY5  OBH  O   O     0  -0.506   -4.2939  -0.7439   2.1685
 YY5  CBI  C   C1    0  -0.372   -5.7300  -0.0871   0.3932
 YY5  CBJ  C   C1    0  -0.149   -6.7755  -0.8080   0.7913
 YY5  CBK  C   CH2   0  -0.315   -8.1326  -0.7282   0.1736
 YY5  NBL  N   NT    0  -0.389   -8.6386  -2.0400  -0.1807
 YY5  CBN  C   CH3   0  -0.529  -10.0485  -1.9889  -0.5018
 YY5  CBM  C   CH3   0  -0.529   -7.8759  -2.6348  -1.2580
 YY5  H1   H   HCH3  0   0.238    4.6305  -5.4845  -2.3871
 YY5  H2   H   HCH3  0   0.270    5.8649  -4.6072  -3.3081
 YY5  H3   H   HCH3  0   0.239    6.0761  -4.8484  -1.5643
 YY5  H4   H   HCR6  0   0.323    4.2738  -5.1096  -0.1574
 YY5  H5   H   HCH3  0   0.270    3.1186  -6.4907   2.9164
 YY5  H6   H   HCH3  0   0.238    3.0658  -6.5502   1.1452
 YY5  H7   H   HCH3  0   0.239    4.5120  -5.9256   1.9770
 YY5  H8   H   H     0   0.268    2.8291   0.5311   2.0484
 YY5  H9   H   H     0   0.277    3.9201   0.5226   0.6670
 YY5  H10  H   HCR6  0   0.268    4.2237   3.0941   0.6830
 YY5  H11  H   HNH1  0   0.387   -0.1789   5.5861  -0.5354
 YY5  H12  H   HCH1  0   0.241    2.3207   6.8443   0.3254
 YY5  H13  H   HCH3  0   0.226    2.7106   7.9141  -1.8799
 YY5  H14  H   HCH3  0   0.234    2.8483   6.1607  -2.0014
 YY5  H15  H   HCH3  0   0.219    1.3889   6.9765  -2.5816
 YY5  H16  H   HCH3  0   0.240    0.1478   7.9161   0.8730
 YY5  H17  H   HCH3  0   0.239    1.1143   8.9473  -0.1827
 YY5  H18  H   HCH3  0   0.224   -0.2380   8.0369  -0.8487
 YY5  H19  H   HCH1  0   0.296   -1.3865   2.3064   0.4185
 YY5  H20  H   HCH2  0   0.252   -1.6769  -0.5962   1.2392
 YY5  H21  H   HCH2  0   0.254   -2.1182   0.8791   2.0943
 YY5  H22  H   HCH2  0   0.260   -1.6668   1.8760  -1.9112
 YY5  H23  H   HCH2  0   0.259   -1.5813   0.1244  -1.6777
 YY5  H24  H   HCH2  0   0.251   -3.7924   2.0213  -0.8122
 YY5  H25  H   HCH2  0   0.265   -3.9405   0.4337  -1.5747
 YY5  H26  H   H     0   0.282   -5.8384   0.5860  -0.4490
 YY5  H27  H   H     0   0.274   -6.6710  -1.4956   1.6254
 YY5  H28  H   HCH2  0   0.073   -8.8120  -0.2946   0.9159
 YY5  H29  H   HCH2  0   0.264   -8.1221  -0.0362  -0.6854
 YY5  H31  H   HCH3  0   0.242  -10.2774  -1.3548  -1.3728
 YY5  H32  H   HCH3  0   0.290  -10.4177  -2.9924  -0.7178
 YY5  H33  H   HCH3  0   0.121  -10.6131  -1.6019   0.3476
 YY5  H34  H   HCH3  0   0.249   -6.8309  -2.7530  -0.9693
 YY5  H35  H   HCH3  0   0.248   -8.2698  -3.6255  -1.4862
 YY5  H36  H   HCH3  0   0.209   -7.9002  -2.0399  -2.1851

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
 YY5  OAH  CAI  single    1.418  0.020  1.418
 YY5  OAH  CAE  single    1.334  0.020  1.334
 YY5  CAE  CAF  aromatic  1.392  0.020  1.392
 YY5  CAE  CAD  aromatic  1.396  0.020  1.396
 YY5  CLL  CAD  single    1.721  0.020  1.721
 YY5  CAF  CAA  aromatic  1.393  0.020  1.393
 YY5  CAD  CAC  aromatic  1.387  0.020  1.387
 YY5  OBH  CBG  double    1.229  0.020  1.229
 YY5  CAA  OAG  single    1.334  0.020  1.334
 YY5  CAA  CAB  aromatic  1.395  0.020  1.395
 YY5  OAW  CAR  double    1.215  0.020  1.215
 YY5  CAJ  OAG  single    1.418  0.020  1.418
 YY5  CAC  CAB  aromatic  1.388  0.020  1.388
 YY5  CAC  NAM  single    1.408  0.020  1.408
 YY5  CBF  NBE  single    1.454  0.020  1.454
 YY5  CBF  CBB  single    1.533  0.020  1.533
 YY5  CBG  NBE  single    1.344  0.020  1.344
 YY5  CBG  CBI  single    1.484  0.020  1.484
 YY5  CAB  CLK  single    1.722  0.020  1.722
 YY5  NAM  CAR  single    1.361  0.020  1.361
 YY5  NAM  CAN  single    1.455  0.020  1.455
 YY5  NBE  CBD  single    1.463  0.020  1.463
 YY5  CAR  NAQ  single    1.390  0.020  1.390
 YY5  CBJ  CBI  double    1.331  0.020  1.331
 YY5  CBJ  CBK  single    1.493  0.020  1.493
 YY5  CBB  NAQ  single    1.458  0.020  1.458
 YY5  CBB  CBC  single    1.526  0.020  1.526
 YY5  CBK  NBL  single    1.450  0.020  1.450
 YY5  NAQ  C4   single    1.389  0.020  1.389
 YY5  CBD  CBC  single    1.522  0.020  1.522
 YY5  CAN  C5   single    1.486  0.020  1.486
 YY5  C4   C5   aromatic  1.395  0.020  1.395
 YY5  C4   N3   aromatic  1.314  0.020  1.314
 YY5  NBL  CBM  single    1.448  0.020  1.448
 YY5  NBL  CBN  single    1.447  0.020  1.447
 YY5  C5   C6   aromatic  1.377  0.020  1.377
 YY5  CBA  CAY  single    1.526  0.020  1.526
 YY5  N3   C2   aromatic  1.342  0.020  1.342
 YY5  C6   N1   aromatic  1.326  0.020  1.326
 YY5  C2   N1   aromatic  1.335  0.020  1.335
 YY5  C2   NAX  single    1.343  0.020  1.343
 YY5  CAY  NAX  single    1.452  0.020  1.452
 YY5  CAY  CAZ  single    1.521  0.020  1.521
 YY5  CAI  H1   single    0.970  0.020  1.090
 YY5  CAI  H2   single    0.970  0.020  1.090
 YY5  CAI  H3   single    0.970  0.020  1.090
 YY5  CAF  H4   single    0.930  0.020  1.080
 YY5  CAJ  H5   single    0.970  0.020  1.090
 YY5  CAJ  H6   single    0.970  0.020  1.090
 YY5  CAJ  H7   single    0.970  0.020  1.090
 YY5  CAN  H8   single    0.970  0.020  1.090
 YY5  CAN  H9   single    0.970  0.020  1.090
 YY5  C6   H10  single    0.930  0.020  1.080
 YY5  NAX  H11  single    0.860  0.020  1.020
 YY5  CAY  H12  single    0.970  0.020  1.090
 YY5  CBA  H13  single    0.970  0.020  1.090
 YY5  CBA  H14  single    0.970  0.020  1.090
 YY5  CBA  H15  single    0.970  0.020  1.090
 YY5  CAZ  H16  single    0.970  0.020  1.090
 YY5  CAZ  H17  single    0.970  0.020  1.090
 YY5  CAZ  H18  single    0.970  0.020  1.090
 YY5  CBB  H19  single    0.970  0.020  1.090
 YY5  CBF  H20  single    0.970  0.020  1.090
 YY5  CBF  H21  single    0.970  0.020  1.090
 YY5  CBC  H22  single    0.970  0.020  1.090
 YY5  CBC  H23  single    0.970  0.020  1.090
 YY5  CBD  H24  single    0.970  0.020  1.090
 YY5  CBD  H25  single    0.970  0.020  1.090
 YY5  CBI  H26  single    0.930  0.020  1.080
 YY5  CBJ  H27  single    0.930  0.020  1.080
 YY5  CBK  H28  single    0.970  0.020  1.090
 YY5  CBK  H29  single    0.970  0.020  1.090
 YY5  CBN  H31  single    0.970  0.020  1.090
 YY5  CBN  H32  single    0.970  0.020  1.090
 YY5  CBN  H33  single    0.970  0.020  1.090
 YY5  CBM  H34  single    0.970  0.020  1.090
 YY5  CBM  H35  single    0.970  0.020  1.090
 YY5  CBM  H36  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
 YY5  H3   CAI  H2   108.94  3.000
 YY5  H3   CAI  H1   109.22  3.000
 YY5  H2   CAI  H1   108.90  3.000
 YY5  H3   CAI  OAH  111.69  3.000
 YY5  H2   CAI  OAH  106.19  3.000
 YY5  H1   CAI  OAH  111.80  3.000
 YY5  CAE  OAH  CAI  118.92  3.000
 YY5  CAF  CAE  CAD  119.18  3.000
 YY5  CAD  CAE  OAH  116.66  3.000
 YY5  CAF  CAE  OAH  124.16  3.000
 YY5  CAC  CAD  CLL  119.82  3.000
 YY5  CAC  CAD  CAE  120.51  3.000
 YY5  CLL  CAD  CAE  119.67  3.000
 YY5  H4   CAF  CAA  119.48  3.000
 YY5  H4   CAF  CAE  119.70  3.000
 YY5  CAA  CAF  CAE  120.81  3.000
 YY5  CAB  CAA  OAG  116.63  3.000
 YY5  CAB  CAA  CAF  119.20  3.000
 YY5  OAG  CAA  CAF  124.17  3.000
 YY5  CAJ  OAG  CAA  118.92  3.000
 YY5  H7   CAJ  H6   109.26  3.000
 YY5  H7   CAJ  H5   108.93  3.000
 YY5  H6   CAJ  H5   108.92  3.000
 YY5  H7   CAJ  OAG  111.69  3.000
 YY5  H6   CAJ  OAG  111.73  3.000
 YY5  H5   CAJ  OAG  106.20  3.000
 YY5  CAC  CAB  CLK  119.96  3.000
 YY5  CLK  CAB  CAA  119.54  3.000
 YY5  CAC  CAB  CAA  120.50  3.000
 YY5  NAM  CAC  CAB  120.57  3.000
 YY5  NAM  CAC  CAD  119.58  3.000
 YY5  CAB  CAC  CAD  119.81  3.000
 YY5  CAN  NAM  CAR  123.76  3.000
 YY5  CAN  NAM  CAC  117.38  3.000
 YY5  CAR  NAM  CAC  117.44  3.000
 YY5  NAQ  CAR  OAW  121.92  3.000
 YY5  NAQ  CAR  NAM  116.43  3.000
 YY5  OAW  CAR  NAM  121.65  3.000
 YY5  H9   CAN  H8   107.25  3.000
 YY5  H9   CAN  C5   110.79  3.000
 YY5  H8   CAN  C5   111.49  3.000
 YY5  H9   CAN  NAM  108.56  3.000
 YY5  H8   CAN  NAM  110.16  3.000
 YY5  C5   CAN  NAM  108.55  3.000
 YY5  C4   C5   C6   115.26  3.000
 YY5  C6   C5   CAN  125.46  3.000
 YY5  C4   C5   CAN  119.24  3.000
 YY5  H10  C6   N1   116.41  3.000
 YY5  H10  C6   C5   119.81  3.000
 YY5  N1   C6   C5   123.77  3.000
 YY5  C2   N1   C6   115.96  3.000
 YY5  N3   C2   NAX  116.11  3.000
 YY5  NAX  C2   N1   118.65  3.000
 YY5  N3   C2   N1   125.24  3.000
 YY5  H11  NAX  CAY  118.01  3.000
 YY5  H11  NAX  C2   116.07  3.000
 YY5  CAY  NAX  C2   124.97  3.000
 YY5  H12  CAY  CAZ  108.67  3.000
 YY5  H12  CAY  CBA  108.55  3.000
 YY5  CAZ  CAY  CBA  111.50  3.000
 YY5  H12  CAY  NAX  107.35  3.000
 YY5  CAZ  CAY  NAX  108.72  3.000
 YY5  CBA  CAY  NAX  111.92  3.000
 YY5  H15  CBA  H14  108.42  3.000
 YY5  H15  CBA  H13  108.00  3.000
 YY5  H14  CBA  H13  107.85  3.000
 YY5  H15  CBA  CAY  110.83  3.000
 YY5  H14  CBA  CAY  111.19  3.000
 YY5  H13  CBA  CAY  110.42  3.000
 YY5  H18  CAZ  H17  107.60  3.000
 YY5  H18  CAZ  H16  108.21  3.000
 YY5  H17  CAZ  H16  108.04  3.000
 YY5  H18  CAZ  CAY  111.19  3.000
 YY5  H17  CAZ  CAY  110.21  3.000
 YY5  H16  CAZ  CAY  111.45  3.000
 YY5  C4   N3   C2   117.19  3.000
 YY5  NAQ  C4   N3   118.42  3.000
 YY5  N3   C4   C5   122.49  3.000
 YY5  NAQ  C4   C5   119.09  3.000
 YY5  CBB  NAQ  C4   118.92  3.000
 YY5  C4   NAQ  CAR  120.13  3.000
 YY5  CBB  NAQ  CAR  119.82  3.000
 YY5  H19  CBB  CBC  107.11  3.000
 YY5  H19  CBB  CBF  107.18  3.000
 YY5  CBC  CBB  CBF  104.92  3.000
 YY5  H19  CBB  NAQ  104.75  3.000
 YY5  CBC  CBB  NAQ  117.46  3.000
 YY5  CBF  CBB  NAQ  114.82  3.000
 YY5  H21  CBF  H20  107.72  3.000
 YY5  H21  CBF  NBE  111.17  3.000
 YY5  H20  CBF  NBE  110.95  3.000
 YY5  H21  CBF  CBB  111.06  3.000
 YY5  H20  CBF  CBB  113.43  3.000
 YY5  NBE  CBF  CBB  102.53  3.000
 YY5  H23  CBC  H22  108.68  3.000
 YY5  H23  CBC  CBD  110.39  3.000
 YY5  H22  CBC  CBD  111.97  3.000
 YY5  H23  CBC  CBB  111.55  3.000
 YY5  H22  CBC  CBB  112.28  3.000
 YY5  CBD  CBC  CBB  101.89  3.000
 YY5  H25  CBD  H24  108.15  3.000
 YY5  H25  CBD  NBE  111.58  3.000
 YY5  H24  CBD  NBE  110.84  3.000
 YY5  H25  CBD  CBC  111.73  3.000
 YY5  H24  CBD  CBC  111.03  3.000
 YY5  NBE  CBD  CBC  103.51  3.000
 YY5  CBG  NBE  CBD  126.72  3.000
 YY5  CBD  NBE  CBF  112.91  3.000
 YY5  CBG  NBE  CBF  120.37  3.000
 YY5  CBI  CBG  OBH  122.01  3.000
 YY5  CBI  CBG  NBE  116.73  3.000
 YY5  OBH  CBG  NBE  121.27  3.000
 YY5  H26  CBI  CBJ  119.36  3.000
 YY5  H26  CBI  CBG  119.26  3.000
 YY5  CBJ  CBI  CBG  121.38  3.000
 YY5  H27  CBJ  CBK  116.04  3.000
 YY5  H27  CBJ  CBI  119.81  3.000
 YY5  CBK  CBJ  CBI  124.15  3.000
 YY5  H29  CBK  H28  106.57  3.000
 YY5  H29  CBK  NBL  112.37  3.000
 YY5  H28  CBK  NBL  107.89  3.000
 YY5  H29  CBK  CBJ  110.30  3.000
 YY5  H28  CBK  CBJ  107.72  3.000
 YY5  NBL  CBK  CBJ  111.71  3.000
 YY5  CBM  NBL  CBN  111.26  3.000
 YY5  CBN  NBL  CBK  111.24  3.000
 YY5  CBM  NBL  CBK  111.70  3.000
 YY5  H33  CBN  H32  107.77  3.000
 YY5  H33  CBN  H31  107.69  3.000
 YY5  H32  CBN  H31  107.63  3.000
 YY5  H33  CBN  NBL  110.12  3.000
 YY5  H32  CBN  NBL  109.95  3.000
 YY5  H31  CBN  NBL  113.48  3.000
 YY5  H36  CBM  H35  107.85  3.000
 YY5  H36  CBM  H34  107.60  3.000
 YY5  H35  CBM  H34  107.64  3.000
 YY5  H36  CBM  NBL  113.13  3.000
 YY5  H35  CBM  NBL  109.80  3.000
 YY5  H34  CBM  NBL  110.63  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
 YY5  CONST_01  CAB  CAA  CAF  CAE     0.00   0.0  0
 YY5  CONST_02  CAB  CAC  CAD  CAE     0.00   0.0  0
 YY5  CONST_03  CAA  CAF  CAE  CAD     0.00   0.0  0
 YY5  CONST_04  CAA  CAB  CAC  CAD     0.00   0.0  0
 YY5  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 YY5  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 YY5  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 YY5  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 YY5  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 YY5  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 YY5  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 YY5  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 YY5  CONST_13  NAM  CAC  CAD  CAE   180.00   0.0  0
 YY5  CONST_14  NAM  CAC  CAB  CAA   180.00   0.0  0
 YY5  CONST_15  NAQ  CAR  NAM  CAC   180.00   0.0  0
 YY5  CONST_16  CBB  NAQ  CAR  NAM   180.00   0.0  0
 YY5  CONST_18  NAQ  CAR  NAM  CAN     0.00   0.0  0
 YY5  CONST_19  CAA  CAF  CAE  OAH   180.00   0.0  0
 YY5  CONST_20  CAC  CAD  CAE  OAH   180.00   0.0  0
 YY5  CONST_21  OAG  CAA  CAF  CAE   180.00   0.0  0
 YY5  CONST_22  CLK  CAB  CAC  CAD   180.00   0.0  0
 YY5  CONST_23  CAF  CAE  CAD  CLL   180.00   0.0  0
 YY5  CONST_24  CAB  CAC  CAD  CLL   180.00   0.0  0
 YY5  CONST_25  NAM  CAC  CAD  CLL     0.00   0.0  0
 YY5  CONST_26  CLK  CAB  CAA  CAF   180.00   0.0  0
 YY5  CONST_27  CAC  CAB  CAA  OAG   180.00   0.0  0
 YY5  CONST_28  NAM  CAC  CAB  CLK     0.00   0.0  0
 YY5  CONST_29  NAX  C2   N1   C6    180.00   0.0  0
 YY5  CONST_30  C4   N3   C2   NAX   180.00   0.0  0
 YY5  CONST_31  OAW  CAR  NAM  CAC     0.00   0.0  0
 YY5  CONST_32  CAN  NAM  CAR  OAW   180.00   0.0  0
 YY5  CONST_33  CBB  NAQ  CAR  OAW     0.00   0.0  0
 YY5  CONST_35  H4   CAF  CAE  CAD   180.00   0.0  0
 YY5  CONST_36  H10  C6   C5   CAN     0.00   0.0  0
 YY5  CONST_37  OBH  CBG  NBE  CBF     0.00   0.0  0
 YY5  CONST_38  CBI  CBG  NBE  CBF   180.00   0.0  0
 YY5  CONST_39  OBH  CBG  NBE  CBD   180.00   0.0  0
 YY5  CONST_40  CBI  CBG  NBE  CBD     0.00   0.0  0
 YY5  CONST_41  CAY  NAX  C2   N1      0.00   0.0  0
 YY5  CONST_42  N3   C2   NAX  CAY   180.00   0.0  0
 YY5  CONST_43  H11  NAX  C2   N1    180.00   0.0  0
 YY5  Var_01    CAR  NAM  CAC  CAD   103.88  30.0  2
 YY5  Var_02    CBD  NBE  CBF  CBB     6.39  30.0  1
 YY5  Var_03    NBE  CBD  CBC  CBB   -32.98  30.0  1
 YY5  Var_04    CBC  CBD  NBE  CBF    17.08  30.0  1
 YY5  Var_05    H8   CAN  NAM  CAC   -79.17  30.0  1
 YY5  Var_06    CAF  CAE  OAH  CAI    -0.85  30.0  2
 YY5  Var_07    CAB  CAA  OAG  CAJ  -179.43  30.0  2
 YY5  Var_08    CBA  CAY  NAX  C2     78.90  30.0  1
 YY5  Var_09    CBJ  CBI  CBG  NBE   168.09  30.0  2
 YY5  Var_10    H1   CAI  OAH  CAE    61.64  30.0  3
 YY5  Var_11    H5   CAJ  OAG  CAA   179.99  30.0  3
 YY5  Var_12    CBK  CBJ  CBI  CBG   177.72   0.0  2
 YY5  Var_13    NBL  CBK  CBJ  CBI   128.95  30.0  3
 YY5  Var_14    CBM  NBL  CBK  CBJ   -67.55  30.0  3
 YY5  Var_15    H13  CBA  CAY  NAX  -179.00  30.0  3
 YY5  Var_16    H16  CAZ  CAY  NAX    57.52  30.0  3
 YY5  Var_17    H34  CBM  NBL  CBK    60.27  30.0  3
 YY5  Var_18    H31  CBN  NBL  CBK    62.14  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
 YY5  chir_01  CBB  CBF  NAQ  CBC  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
 YY5  plan-1  CBG  0.020
 YY5  plan-1  CBI  0.020
 YY5  plan-1  CBJ  0.020
 YY5  plan-1  CBK  0.020
 YY5  plan-1  H26  0.020
 YY5  plan-1  H27  0.020
 YY5  plan-2  OAH  0.020
 YY5  plan-2  CAE  0.020
 YY5  plan-2  CAD  0.020
 YY5  plan-2  CLL  0.020
 YY5  plan-2  CAF  0.020
 YY5  plan-2  CAA  0.020
 YY5  plan-2  OAG  0.020
 YY5  plan-2  CAB  0.020
 YY5  plan-2  CLK  0.020
 YY5  plan-2  CAC  0.020
 YY5  plan-2  NAM  0.020
 YY5  plan-2  H4   0.020
 YY5  plan-3  CBF  0.020
 YY5  plan-3  CBD  0.020
 YY5  plan-3  NBE  0.020
 YY5  plan-3  CBG  0.020
 YY5  plan-3  OBH  0.020
 YY5  plan-3  CBI  0.020
 YY5  plan-4  C2   0.020
 YY5  plan-4  NAX  0.020
 YY5  plan-4  CAY  0.020
 YY5  plan-4  H11  0.020
 YY5  plan-5  CAC  0.020
 YY5  plan-5  NAM  0.020
 YY5  plan-5  CAR  0.020
 YY5  plan-5  OAW  0.020
 YY5  plan-5  CAN  0.020
 YY5  plan-5  C5   0.020
 YY5  plan-5  C6   0.020
 YY5  plan-5  N1   0.020
 YY5  plan-5  C2   0.020
 YY5  plan-5  NAX  0.020
 YY5  plan-5  N3   0.020
 YY5  plan-5  C4   0.020
 YY5  plan-5  NAQ  0.020
 YY5  plan-5  CBB  0.020
 YY5  plan-5  H10  0.020

