# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 09:49:06 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-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
 YY6  YY6  7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one  ligand  82  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_YY6
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
 YY6  CAV  C   CH3   0  -0.445  -3.9023   6.3974  -1.9015
 YY6  OAT  O   O2    0  -0.455  -3.1086   5.2257  -1.9891
 YY6  CAP  C   CR6   0   0.506  -2.2163   4.9774  -1.0287
 YY6  CAQ  C   CR6   0  -0.267  -1.4894   3.7914  -1.1403
 YY6  CLR  CL  CL    0  -0.086  -1.7753   2.7404  -2.4728
 YY6  CAO  C   CR16  0  -0.563  -1.9749   5.8225   0.0514
 YY6  CAN  C   CR6   0   0.511  -1.0241   5.4971   1.0138
 YY6  OAU  O   O2    0  -0.454  -0.7410   6.2569   2.0733
 YY6  CAW  C   CH3   0  -0.444  -1.4403   7.4779   2.2470
 YY6  CAM  C   CR6   0  -0.276  -0.3105   4.3037   0.8884
 YY6  CLS  CL  CL    0  -0.081   0.8679   3.8865   2.0710
 YY6  CAL  C   CR6   0   0.519  -0.5434   3.4530  -0.1829
 YY6  NAI  N   NR6   0  -0.606   0.2158   2.2750  -0.3088
 YY6  CAH  C   CR6   0   0.746  -0.3805   1.1033   0.0412
 YY6  OAK  O   O     0  -0.482  -1.5188   1.0678   0.4655
 YY6  CAJ  C   C     0  -0.317   1.4803   2.3539  -1.0264
 YY6  C5   C   CR66  0  -0.122   2.3585   1.2533  -0.5508
 YY6  C6   C   CR16  0  -0.049   3.7345   1.2809  -0.5184
 YY6  N1   N   N     0  -0.480   4.4840   0.2469  -0.1606
 YY6  C2   C   CR6   0   0.611   3.8259  -0.8616   0.1862
 YY6  NBC  N   NH1   0  -0.665   4.5319  -1.9396   0.5650
 YY6  CBD  C   CH1   0  -0.049   5.9731  -2.0587   0.4848
 YY6  CBE  C   CH2   0  -0.427   6.4445  -2.4125  -0.9275
 YY6  CBF  C   CH2   0  -0.440   7.9605  -2.5755  -0.9786
 YY6  CBG  C   CH2   0  -0.431   8.4406  -3.6141   0.0294
 YY6  CBH  C   CH2   0  -0.437   7.9666  -3.2674   1.4374
 YY6  CBI  C   CH2   0  -0.444   6.4511  -3.1008   1.4916
 YY6  N3   N   N     0  -0.515   2.4901  -0.9902   0.2208
 YY6  C4   C   CR66  0   0.560   1.7777   0.0524  -0.1408
 YY6  NAG  N   NR6   0  -0.636   0.3923  -0.0449  -0.0952
 YY6  CAX  C   CH1   0  -0.134  -0.2168  -1.3569   0.0836
 YY6  CBB  C   CH2   0  -0.235  -1.4076  -1.6429  -0.8347
 YY6  CAY  C   CH2   0  -0.470  -0.7053  -1.7249   1.4809
 YY6  CAZ  C   CH2   0  -0.292  -1.5538  -2.9591   1.2071
 YY6  NBA  N   NT    0  -0.498  -2.0832  -2.7265  -0.1385
 YY6  CBJ  C   C     0   0.562  -3.0443  -3.4331  -0.7589
 YY6  OBK  O   O     0  -0.514  -3.4127  -3.1436  -1.8954
 YY6  CBL  C   C1    0  -0.396  -3.6305  -4.5732  -0.0103
 YY6  CBM  C   C1    0  -0.161  -4.5728  -5.3392  -0.5560
 YY6  CBN  C   CH2   0  -0.327  -5.1773  -6.5253   0.1246
 YY6  NBO  N   NT    0  -0.406  -6.6322  -6.4983   0.1074
 YY6  CBQ  C   CH3   0  -0.530  -7.1707  -6.7588  -1.2111
 YY6  CBP  C   CH3   0  -0.521  -7.1714  -7.4341   1.0720
 YY6  H1   H   HCH3  0   0.270  -4.5585   6.3840  -2.7671
 YY6  H2   H   HCH3  0   0.239  -4.5099   6.4051  -0.9941
 YY6  H3   H   HCH3  0   0.238  -3.2937   7.3036  -1.9340
 YY6  H4   H   HCR6  0   0.324  -2.5332   6.7431   0.1406
 YY6  H5   H   HCH3  0   0.270  -1.0475   7.9255   3.1555
 YY6  H6   H   HCH3  0   0.238  -1.2712   8.1630   1.4133
 YY6  H7   H   HCH3  0   0.239  -2.5138   7.3158   2.3671
 YY6  H8   H   H     0   0.268   1.3049   2.2923  -2.1064
 YY6  H9   H   H     0   0.278   1.9326   3.3247  -0.8250
 YY6  H10  H   HCR6  0   0.268   4.2639   2.1833  -0.8101
 YY6  H11  H   HNH1  0   0.386   3.9984  -2.7775   0.7365
 YY6  H12  H   HCH1  0   0.234   6.3990  -1.0896   0.7592
 YY6  H13  H   HCH2  0   0.211   5.9597  -3.3456  -1.2359
 YY6  H14  H   HCH2  0   0.234   6.1193  -1.6381  -1.6265
 YY6  H15  H   HCH2  0   0.231   8.2722  -2.8492  -1.9889
 YY6  H16  H   HCH2  0   0.212   8.4346  -1.6130  -0.7567
 YY6  H17  H   HCH2  0   0.211   8.0539  -4.5999  -0.2509
 YY6  H18  H   HCH2  0   0.229   9.5304  -3.6894   0.0057
 YY6  H19  H   HCH2  0   0.233   8.2766  -4.0395   2.1451
 YY6  H20  H   HCH2  0   0.214   8.4466  -2.3382   1.7623
 YY6  H21  H   HCH2  0   0.240   6.1333  -2.8166   2.4976
 YY6  H22  H   HCH2  0   0.217   5.9748  -4.0624   1.2645
 YY6  H23  H   HCH1  0   0.293   0.5656  -2.0666  -0.1798
 YY6  H24  H   HCH2  0   0.251  -2.0718  -0.7879  -0.9605
 YY6  H25  H   HCH2  0   0.253  -1.0743  -1.9576  -1.8244
 YY6  H26  H   HCH2  0   0.259   0.1175  -1.9388   2.1623
 YY6  H27  H   HCH2  0   0.258  -1.3134  -0.9324   1.9123
 YY6  H28  H   HCH2  0   0.250  -0.9471  -3.8686   1.2322
 YY6  H29  H   HCH2  0   0.262  -2.3541  -3.0663   1.9384
 YY6  H30  H   H     0   0.268  -3.2775  -4.7898   0.9905
 YY6  H31  H   H     0   0.262  -4.9077  -5.1131  -1.5630
 YY6  H32  H   HCH2  0   0.216  -4.7861  -7.4432  -0.3511
 YY6  H33  H   HCH2  0   0.250  -4.8432  -6.5510   1.1642
 YY6  H35  H   HCH3  0   0.194  -6.8980  -7.7535  -1.5987
 YY6  H36  H   HCH3  0   0.237  -8.2593  -6.6996  -1.1829
 YY6  H37  H   HCH3  0   0.239  -6.8273  -6.0168  -1.9321
 YY6  H38  H   HCH3  0   0.235  -6.8132  -7.1914   2.0733
 YY6  H39  H   HCH3  0   0.235  -8.2603  -7.3687   1.0823
 YY6  H40  H   HCH3  0   0.193  -6.9015  -8.4813   0.8627

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
 YY6  CAV  OAT  single    1.418  0.020  1.418
 YY6  OAT  CAP  single    1.334  0.020  1.334
 YY6  CAP  CAO  aromatic  1.393  0.020  1.393
 YY6  CAP  CAQ  aromatic  1.395  0.020  1.395
 YY6  CLR  CAQ  single    1.721  0.020  1.721
 YY6  CAO  CAN  aromatic  1.391  0.020  1.391
 YY6  CAQ  CAL  aromatic  1.388  0.020  1.388
 YY6  OBK  CBJ  double    1.229  0.020  1.229
 YY6  CAW  OAU  single    1.418  0.020  1.418
 YY6  CBM  CBN  single    1.495  0.020  1.495
 YY6  CBM  CBL  double    1.331  0.020  1.331
 YY6  CAN  OAU  single    1.334  0.020  1.334
 YY6  CAN  CAM  aromatic  1.396  0.020  1.396
 YY6  OAK  CAH  double    1.215  0.020  1.215
 YY6  CBJ  CBL  single    1.485  0.020  1.485
 YY6  CBJ  NBA  single    1.345  0.020  1.345
 YY6  CAL  CAM  aromatic  1.388  0.020  1.388
 YY6  CAL  NAI  single    1.407  0.020  1.407
 YY6  CBB  NBA  single    1.454  0.020  1.454
 YY6  CBB  CAX  single    1.531  0.020  1.531
 YY6  CBN  NBO  single    1.455  0.020  1.455
 YY6  NBA  CAZ  single    1.465  0.020  1.465
 YY6  CAM  CLS  single    1.721  0.020  1.721
 YY6  CAH  NAI  single    1.361  0.020  1.361
 YY6  CAH  NAG  single    1.391  0.020  1.391
 YY6  NAI  CAJ  single    1.456  0.020  1.456
 YY6  CBP  NBO  single    1.448  0.020  1.448
 YY6  CAX  NAG  single    1.457  0.020  1.457
 YY6  CAX  CAY  single    1.525  0.020  1.525
 YY6  NBO  CBQ  single    1.448  0.020  1.448
 YY6  NAG  C4   single    1.390  0.020  1.390
 YY6  CAZ  CAY  single    1.523  0.020  1.523
 YY6  CAJ  C5   single    1.486  0.020  1.486
 YY6  C4   C5   aromatic  1.396  0.020  1.396
 YY6  C4   N3   aromatic  1.314  0.020  1.314
 YY6  C5   C6   aromatic  1.377  0.020  1.377
 YY6  N3   C2   aromatic  1.342  0.020  1.342
 YY6  CBF  CBE  single    1.526  0.020  1.526
 YY6  CBF  CBG  single    1.525  0.020  1.525
 YY6  CBE  CBD  single    1.530  0.020  1.530
 YY6  C6   N1   aromatic  1.326  0.020  1.326
 YY6  C2   N1   aromatic  1.335  0.020  1.335
 YY6  C2   NBC  single    1.343  0.020  1.343
 YY6  CBG  CBH  single    1.526  0.020  1.526
 YY6  CBD  NBC  single    1.448  0.020  1.448
 YY6  CBD  CBI  single    1.526  0.020  1.526
 YY6  CBH  CBI  single    1.526  0.020  1.526
 YY6  CAV  H1   single    0.970  0.020  1.090
 YY6  CAV  H2   single    0.970  0.020  1.090
 YY6  CAV  H3   single    0.970  0.020  1.090
 YY6  CAO  H4   single    0.930  0.020  1.080
 YY6  CAW  H5   single    0.970  0.020  1.090
 YY6  CAW  H6   single    0.970  0.020  1.090
 YY6  CAW  H7   single    0.970  0.020  1.090
 YY6  CAJ  H8   single    0.970  0.020  1.090
 YY6  CAJ  H9   single    0.970  0.020  1.090
 YY6  C6   H10  single    0.930  0.020  1.080
 YY6  NBC  H11  single    0.860  0.020  1.020
 YY6  CBD  H12  single    0.970  0.020  1.090
 YY6  CBE  H13  single    0.970  0.020  1.090
 YY6  CBE  H14  single    0.970  0.020  1.090
 YY6  CBF  H15  single    0.970  0.020  1.090
 YY6  CBF  H16  single    0.970  0.020  1.090
 YY6  CBG  H17  single    0.970  0.020  1.090
 YY6  CBG  H18  single    0.970  0.020  1.090
 YY6  CBH  H19  single    0.970  0.020  1.090
 YY6  CBH  H20  single    0.970  0.020  1.090
 YY6  CBI  H21  single    0.970  0.020  1.090
 YY6  CBI  H22  single    0.970  0.020  1.090
 YY6  CAX  H23  single    0.970  0.020  1.090
 YY6  CBB  H24  single    0.970  0.020  1.090
 YY6  CBB  H25  single    0.970  0.020  1.090
 YY6  CAY  H26  single    0.970  0.020  1.090
 YY6  CAY  H27  single    0.970  0.020  1.090
 YY6  CAZ  H28  single    0.970  0.020  1.090
 YY6  CAZ  H29  single    0.970  0.020  1.090
 YY6  CBL  H30  single    0.930  0.020  1.080
 YY6  CBM  H31  single    0.930  0.020  1.080
 YY6  CBN  H32  single    0.970  0.020  1.090
 YY6  CBN  H33  single    0.970  0.020  1.090
 YY6  CBQ  H35  single    0.970  0.020  1.090
 YY6  CBQ  H36  single    0.970  0.020  1.090
 YY6  CBQ  H37  single    0.970  0.020  1.090
 YY6  CBP  H38  single    0.970  0.020  1.090
 YY6  CBP  H39  single    0.970  0.020  1.090
 YY6  CBP  H40  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
 YY6  H3   CAV  H2   109.20  3.000
 YY6  H3   CAV  H1   108.85  3.000
 YY6  H2   CAV  H1   109.03  3.000
 YY6  H3   CAV  OAT  111.83  3.000
 YY6  H2   CAV  OAT  111.63  3.000
 YY6  H1   CAV  OAT  106.19  3.000
 YY6  CAP  OAT  CAV  118.92  3.000
 YY6  CAO  CAP  CAQ  119.18  3.000
 YY6  CAQ  CAP  OAT  116.67  3.000
 YY6  CAO  CAP  OAT  124.14  3.000
 YY6  CAL  CAQ  CLR  119.90  3.000
 YY6  CAL  CAQ  CAP  120.47  3.000
 YY6  CLR  CAQ  CAP  119.63  3.000
 YY6  H4   CAO  CAN  119.69  3.000
 YY6  H4   CAO  CAP  119.45  3.000
 YY6  CAN  CAO  CAP  120.86  3.000
 YY6  CAM  CAN  OAU  116.72  3.000
 YY6  CAM  CAN  CAO  119.14  3.000
 YY6  OAU  CAN  CAO  124.13  3.000
 YY6  CAW  OAU  CAN  118.88  3.000
 YY6  H7   CAW  H6   109.22  3.000
 YY6  H7   CAW  H5   108.94  3.000
 YY6  H6   CAW  H5   108.90  3.000
 YY6  H7   CAW  OAU  111.75  3.000
 YY6  H6   CAW  OAU  111.74  3.000
 YY6  H5   CAW  OAU  106.20  3.000
 YY6  CAL  CAM  CLS  119.79  3.000
 YY6  CLS  CAM  CAN  119.70  3.000
 YY6  CAL  CAM  CAN  120.50  3.000
 YY6  NAI  CAL  CAM  119.46  3.000
 YY6  NAI  CAL  CAQ  120.67  3.000
 YY6  CAM  CAL  CAQ  119.84  3.000
 YY6  CAJ  NAI  CAH  123.65  3.000
 YY6  CAJ  NAI  CAL  117.86  3.000
 YY6  CAH  NAI  CAL  117.49  3.000
 YY6  NAG  CAH  OAK  122.05  3.000
 YY6  NAG  CAH  NAI  116.25  3.000
 YY6  OAK  CAH  NAI  121.70  3.000
 YY6  H9   CAJ  H8   107.37  3.000
 YY6  H9   CAJ  C5   110.81  3.000
 YY6  H8   CAJ  C5   111.62  3.000
 YY6  H9   CAJ  NAI  108.52  3.000
 YY6  H8   CAJ  NAI  110.10  3.000
 YY6  C5   CAJ  NAI  108.38  3.000
 YY6  C4   C5   C6   115.23  3.000
 YY6  C6   C5   CAJ  125.69  3.000
 YY6  C4   C5   CAJ  119.03  3.000
 YY6  H10  C6   N1   116.41  3.000
 YY6  H10  C6   C5   119.84  3.000
 YY6  N1   C6   C5   123.75  3.000
 YY6  C2   N1   C6   116.03  3.000
 YY6  N3   C2   NBC  116.03  3.000
 YY6  NBC  C2   N1   118.72  3.000
 YY6  N3   C2   N1   125.23  3.000
 YY6  H11  NBC  CBD  117.89  3.000
 YY6  H11  NBC  C2   115.91  3.000
 YY6  CBD  NBC  C2   124.99  3.000
 YY6  H12  CBD  CBI  108.52  3.000
 YY6  H12  CBD  CBE  108.45  3.000
 YY6  CBI  CBD  CBE  110.76  3.000
 YY6  H12  CBD  NBC  107.51  3.000
 YY6  CBI  CBD  NBC  109.35  3.000
 YY6  CBE  CBD  NBC  112.12  3.000
 YY6  H14  CBE  H13  106.97  3.000
 YY6  H14  CBE  CBF  110.48  3.000
 YY6  H13  CBE  CBF  109.83  3.000
 YY6  H14  CBE  CBD  109.56  3.000
 YY6  H13  CBE  CBD  108.68  3.000
 YY6  CBF  CBE  CBD  111.21  3.000
 YY6  H16  CBF  H15  106.50  3.000
 YY6  H16  CBF  CBG  109.16  3.000
 YY6  H15  CBF  CBG  110.54  3.000
 YY6  H16  CBF  CBE  109.23  3.000
 YY6  H15  CBF  CBE  109.96  3.000
 YY6  CBG  CBF  CBE  111.31  3.000
 YY6  H18  CBG  H17  106.53  3.000
 YY6  H18  CBG  CBH  110.22  3.000
 YY6  H17  CBG  CBH  109.33  3.000
 YY6  H18  CBG  CBF  110.28  3.000
 YY6  H17  CBG  CBF  109.43  3.000
 YY6  CBH  CBG  CBF  110.94  3.000
 YY6  H20  CBH  H19  106.44  3.000
 YY6  H20  CBH  CBI  109.40  3.000
 YY6  H19  CBH  CBI  109.64  3.000
 YY6  H20  CBH  CBG  109.30  3.000
 YY6  H19  CBH  CBG  110.44  3.000
 YY6  CBI  CBH  CBG  111.49  3.000
 YY6  H22  CBI  H21  107.00  3.000
 YY6  H22  CBI  CBH  109.16  3.000
 YY6  H21  CBI  CBH  110.49  3.000
 YY6  H22  CBI  CBD  109.04  3.000
 YY6  H21  CBI  CBD  109.80  3.000
 YY6  CBH  CBI  CBD  111.24  3.000
 YY6  C4   N3   C2   117.16  3.000
 YY6  NAG  C4   N3   118.43  3.000
 YY6  N3   C4   C5   122.56  3.000
 YY6  NAG  C4   C5   119.00  3.000
 YY6  CAX  NAG  C4   118.93  3.000
 YY6  C4   NAG  CAH  119.96  3.000
 YY6  CAX  NAG  CAH  119.93  3.000
 YY6  H23  CAX  CAY  107.13  3.000
 YY6  H23  CAX  CBB  106.99  3.000
 YY6  CAY  CAX  CBB  104.79  3.000
 YY6  H23  CAX  NAG  104.88  3.000
 YY6  CAY  CAX  NAG  117.60  3.000
 YY6  CBB  CAX  NAG  114.82  3.000
 YY6  H25  CBB  H24  107.93  3.000
 YY6  H25  CBB  NBA  111.18  3.000
 YY6  H24  CBB  NBA  110.89  3.000
 YY6  H25  CBB  CAX  111.13  3.000
 YY6  H24  CBB  CAX  113.38  3.000
 YY6  NBA  CBB  CAX  102.32  3.000
 YY6  H27  CAY  H26  108.49  3.000
 YY6  H27  CAY  CAZ  110.50  3.000
 YY6  H26  CAY  CAZ  111.98  3.000
 YY6  H27  CAY  CAX  111.49  3.000
 YY6  H26  CAY  CAX  112.23  3.000
 YY6  CAZ  CAY  CAX  102.08  3.000
 YY6  H29  CAZ  H28  108.08  3.000
 YY6  H29  CAZ  NBA  111.52  3.000
 YY6  H28  CAZ  NBA  110.72  3.000
 YY6  H29  CAZ  CAY  111.62  3.000
 YY6  H28  CAZ  CAY  111.15  3.000
 YY6  NBA  CAZ  CAY  103.77  3.000
 YY6  CBJ  NBA  CAZ  126.79  3.000
 YY6  CAZ  NBA  CBB  112.97  3.000
 YY6  CBJ  NBA  CBB  120.18  3.000
 YY6  CBL  CBJ  OBK  121.92  3.000
 YY6  CBL  CBJ  NBA  116.94  3.000
 YY6  OBK  CBJ  NBA  121.14  3.000
 YY6  H30  CBL  CBM  119.63  3.000
 YY6  H30  CBL  CBJ  119.39  3.000
 YY6  CBM  CBL  CBJ  120.98  3.000
 YY6  H31  CBM  CBN  117.59  3.000
 YY6  H31  CBM  CBL  118.61  3.000
 YY6  CBN  CBM  CBL  123.78  3.000
 YY6  H33  CBN  H32  106.37  3.000
 YY6  H33  CBN  NBO  108.51  3.000
 YY6  H32  CBN  NBO  111.35  3.000
 YY6  H33  CBN  CBM  109.17  3.000
 YY6  H32  CBN  CBM  108.65  3.000
 YY6  NBO  CBN  CBM  112.59  3.000
 YY6  CBP  NBO  CBQ  110.60  3.000
 YY6  CBQ  NBO  CBN  112.29  3.000
 YY6  CBP  NBO  CBN  110.63  3.000
 YY6  H37  CBQ  H36  107.14  3.000
 YY6  H37  CBQ  H35  107.69  3.000
 YY6  H36  CBQ  H35  107.77  3.000
 YY6  H37  CBQ  NBO  111.26  3.000
 YY6  H36  CBQ  NBO  109.75  3.000
 YY6  H35  CBQ  NBO  113.00  3.000
 YY6  H40  CBP  H39  107.66  3.000
 YY6  H40  CBP  H38  107.79  3.000
 YY6  H39  CBP  H38  107.80  3.000
 YY6  H40  CBP  NBO  113.37  3.000
 YY6  H39  CBP  NBO  109.83  3.000
 YY6  H38  CBP  NBO  110.20  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
 YY6  CONST_01  CAM  CAN  CAO  CAP     0.00   0.0  0
 YY6  CONST_02  CAM  CAL  CAQ  CAP     0.00   0.0  0
 YY6  CONST_03  CAN  CAO  CAP  CAQ     0.00   0.0  0
 YY6  CONST_04  CAN  CAM  CAL  CAQ     0.00   0.0  0
 YY6  CONST_05  CAL  CAQ  CAP  CAO     0.00   0.0  0
 YY6  CONST_06  CAL  CAM  CAN  CAO     0.00   0.0  0
 YY6  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 YY6  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 YY6  CONST_09  N3   C4   C5   C6      0.00   0.0  0
 YY6  CONST_10  N3   C2   N1   C6      0.00   0.0  0
 YY6  CONST_11  C4   C5   C6   N1      0.00   0.0  0
 YY6  CONST_12  C4   N3   C2   N1      0.00   0.0  0
 YY6  CONST_13  NAI  CAL  CAQ  CAP   180.00   0.0  0
 YY6  CONST_14  NAI  CAL  CAM  CAN   180.00   0.0  0
 YY6  CONST_15  NAG  CAH  NAI  CAL   180.00   0.0  0
 YY6  CONST_16  CAX  NAG  CAH  NAI   180.00   0.0  0
 YY6  CONST_18  NAG  CAH  NAI  CAJ     0.00   0.0  0
 YY6  CONST_19  CAN  CAO  CAP  OAT   180.00   0.0  0
 YY6  CONST_20  CAL  CAQ  CAP  OAT   180.00   0.0  0
 YY6  CONST_21  OAU  CAN  CAO  CAP   180.00   0.0  0
 YY6  CONST_22  CLS  CAM  CAL  CAQ   180.00   0.0  0
 YY6  CONST_23  CAO  CAP  CAQ  CLR   180.00   0.0  0
 YY6  CONST_24  CAM  CAL  CAQ  CLR   180.00   0.0  0
 YY6  CONST_25  NAI  CAL  CAQ  CLR     0.00   0.0  0
 YY6  CONST_26  CLS  CAM  CAN  CAO   180.00   0.0  0
 YY6  CONST_27  CAL  CAM  CAN  OAU   180.00   0.0  0
 YY6  CONST_28  NAI  CAL  CAM  CLS     0.00   0.0  0
 YY6  CONST_29  NBC  C2   N1   C6    180.00   0.0  0
 YY6  CONST_30  C4   N3   C2   NBC   180.00   0.0  0
 YY6  CONST_31  CBD  NBC  C2   N1      0.00   0.0  0
 YY6  CONST_32  N3   C2   NBC  CBD   180.00   0.0  0
 YY6  CONST_33  OAK  CAH  NAI  CAL     0.00   0.0  0
 YY6  CONST_34  CAJ  NAI  CAH  OAK   180.00   0.0  0
 YY6  CONST_35  CAX  NAG  CAH  OAK     0.00   0.0  0
 YY6  CONST_37  H4   CAO  CAP  CAQ   180.00   0.0  0
 YY6  CONST_38  H10  C6   C5   CAJ     0.00   0.0  0
 YY6  CONST_39  OBK  CBJ  NBA  CBB     0.00   0.0  0
 YY6  CONST_40  CBL  CBJ  NBA  CBB   180.00   0.0  0
 YY6  CONST_41  OBK  CBJ  NBA  CAZ   180.00   0.0  0
 YY6  CONST_42  CBL  CBJ  NBA  CAZ     0.00   0.0  0
 YY6  CONST_43  H11  NBC  C2   N1    180.00   0.0  0
 YY6  Var_01    CAH  NAI  CAL  CAQ   -78.91  30.0  2
 YY6  Var_02    CBG  CBF  CBE  CBD    55.89  30.0  1
 YY6  Var_03    CBG  CBH  CBI  CBD   -55.67  30.0  1
 YY6  Var_04    CBH  CBG  CBF  CBE   -55.41  30.0  1
 YY6  Var_05    CBI  CBH  CBG  CBF    55.31  30.0  1
 YY6  Var_06    CAZ  NBA  CBB  CAX     9.95  30.0  1
 YY6  Var_07    NBA  CAZ  CAY  CAX   -31.01  30.0  1
 YY6  Var_08    CAY  CAZ  NBA  CBB    13.50  30.0  1
 YY6  Var_09    H8   CAJ  NAI  CAL   -82.26  30.0  1
 YY6  Var_10    CAO  CAP  OAT  CAV    -2.13  30.0  2
 YY6  Var_11    CAM  CAN  OAU  CAW  -179.89  30.0  3
 YY6  Var_12    CBM  CBL  CBJ  NBA  -178.96  30.0  2
 YY6  Var_13    H1   CAV  OAT  CAP  -179.02  30.0  3
 YY6  Var_14    H5   CAW  OAU  CAN  -179.56  30.0  3
 YY6  Var_15    CBN  CBM  CBL  CBJ   178.15   0.0  2
 YY6  Var_16    NBO  CBN  CBM  CBL   129.51  30.0  3
 YY6  Var_17    CBP  NBO  CBN  CBM  -164.12  30.0  3
 YY6  Var_18    H38  CBP  NBO  CBN    58.67  30.0  3
 YY6  Var_19    H35  CBQ  NBO  CBN    61.36  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
 YY6  chir_01  CBD  CBE  NBC  CBI  negativ
 YY6  chir_02  CAX  NAG  CBB  CAY  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
 YY6  plan-1  CBJ  0.020
 YY6  plan-1  CBL  0.020
 YY6  plan-1  CBM  0.020
 YY6  plan-1  CBN  0.020
 YY6  plan-1  H30  0.020
 YY6  plan-1  H31  0.020
 YY6  plan-2  OAT  0.020
 YY6  plan-2  CAP  0.020
 YY6  plan-2  CAQ  0.020
 YY6  plan-2  CLR  0.020
 YY6  plan-2  CAO  0.020
 YY6  plan-2  CAN  0.020
 YY6  plan-2  OAU  0.020
 YY6  plan-2  CAM  0.020
 YY6  plan-2  CLS  0.020
 YY6  plan-2  CAL  0.020
 YY6  plan-2  NAI  0.020
 YY6  plan-2  H4   0.020
 YY6  plan-3  CBB  0.020
 YY6  plan-3  CAZ  0.020
 YY6  plan-3  NBA  0.020
 YY6  plan-3  CBJ  0.020
 YY6  plan-3  OBK  0.020
 YY6  plan-3  CBL  0.020
 YY6  plan-4  C2   0.020
 YY6  plan-4  NBC  0.020
 YY6  plan-4  CBD  0.020
 YY6  plan-4  H11  0.020
 YY6  plan-5  CAL  0.020
 YY6  plan-5  NAI  0.020
 YY6  plan-5  CAH  0.020
 YY6  plan-5  OAK  0.020
 YY6  plan-5  CAJ  0.020
 YY6  plan-5  C5   0.020
 YY6  plan-5  C6   0.020
 YY6  plan-5  N1   0.020
 YY6  plan-5  C2   0.020
 YY6  plan-5  NBC  0.020
 YY6  plan-5  N3   0.020
 YY6  plan-5  C4   0.020
 YY6  plan-5  NAG  0.020
 YY6  plan-5  CAX  0.020
 YY6  plan-5  H10  0.020

