# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 16:07:03 2022
#   Inital geometry file: a 286 line input string
#   Ligand name: (2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)dipropane-3,1-diyl]bis(2,3,4,5,6-pentahydroxyhexanamide) (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)N(CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
#
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
 CPQ  CPQ  '(2R,3S,4R,5R,2'R,3'S,4'R,5'R)-N,N'-[({(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl}imino)dipropane-3,1-diyl]bis(2,3,4,5,6-pentahydroxyhexanamide) (non-preferred name)'  ligand  135  60  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CPQ
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
 CPQ  C1    C  CH2   0  -0.429  -1.7198   1.4632   10.4618
 CPQ  C2    C  CT    0  -0.059  -0.8862   0.3330    9.8310
 CPQ  C3    C  CH2   0  -0.496  -0.9354   1.4128    7.4951
 CPQ  C4    C  CH1   0   0.098  -1.2653   1.2721    6.0042
 CPQ  C5    C  CT    0  -0.091  -0.5406   0.0636    5.3946
 CPQ  C6    C  CH1   0  -0.178  -0.8621  -1.1785    6.2487
 CPQ  C7    C  CH2   0  -0.448  -0.2905  -2.3339    5.4360
 CPQ  C8    C  CH2   0  -0.450  -0.5257  -1.9064    3.9745
 CPQ  C9    C  CH1   0  -0.165  -1.0060  -0.4297    3.9985
 CPQ  C10   C  CH3   0  -0.692   0.9628   0.3609    5.3545
 CPQ  C11   C  CH3   0  -0.670   0.5866   0.6972   10.0575
 CPQ  C12   C  CH2   0  -0.476  -3.2167   1.1891   10.5037
 CPQ  C13   C  CH1   0   0.084  -3.4853  -0.0877   11.2856
 CPQ  C14   C  CH2   0  -0.449  -2.7239  -1.2494   10.6732
 CPQ  C15   C  CH1   0  -0.213  -1.2175  -0.9792   10.5817
 CPQ  C16   C  CH2   0  -0.430  -0.4847  -2.1773    9.9771
 CPQ  C17   C  CH2   0  -0.426  -0.7632  -2.3371    8.4873
 CPQ  C18   C  CH1   0  -0.220  -0.4619  -1.0586    7.7103
 CPQ  C19   C  CH1   0  -0.184  -1.1928   0.1513    8.3222
 CPQ  C20   C  CH1   0  -0.242  -0.5598   0.3442    2.7492
 CPQ  C21   C  CH3   0  -0.673  -0.9712   1.8140    2.7778
 CPQ  C22   C  CH2   0  -0.398  -1.1044  -0.3508    1.4934
 CPQ  C23   C  CH2   0  -0.623  -0.5649   0.2400    0.1971
 CPQ  O2    O  OH1   0  -0.680  -4.8580  -0.4316   11.3133
 CPQ  O4    O  OH1   0  -0.674  -2.6585   1.1244    5.8025
 CPQ  C57   C  C     0   0.584  -0.8102  -0.6437   -1.0119
 CPQ  N59   N  NT    0  -0.461  -0.2352  -0.2724   -2.1799
 CPQ  C74   C  CH2   0  -0.324   0.5553   0.9323   -2.3500
 CPQ  C75   C  CH2   0  -0.483   2.0500   0.7032   -2.1585
 CPQ  C76   C  CH2   0  -0.243   2.8256   1.9853   -2.4115
 CPQ  N77   N  NH1   0  -0.637   4.2273   1.8035   -2.0890
 CPQ  C78   C  C     0   0.521   5.1581   2.7176   -2.3583
 CPQ  C80   C  CH1   0  -0.100   6.5786   2.4161   -1.8708
 CPQ  O86   O  OH1   0  -0.666   7.3706   3.5430   -2.1131
 CPQ  C81   C  CH1   0   0.006   7.1530   1.1826   -2.5932
 CPQ  O87   O  OH1   0  -0.667   7.4462   1.5077   -3.9291
 CPQ  C82   C  CH1   0  -0.031   8.3470   0.5792   -1.8428
 CPQ  O88   O  OH1   0  -0.659   9.3643   1.5140   -1.5662
 CPQ  C83   C  CH1   0  -0.021   8.9129  -0.6578   -2.5630
 CPQ  O89   O  OH1   0  -0.660   7.8931  -1.5728   -2.8945
 CPQ  C84   C  CH2   0  -0.159  10.0075  -1.3140   -1.7349
 CPQ  O85   O  OH1   0  -0.670  10.5488  -2.3883   -2.4682
 CPQ  O79   O  O     0  -0.497   4.9323   3.7648   -2.9543
 CPQ  C68   C  CH2   0  -0.317  -0.4445  -1.0848   -3.3661
 CPQ  C69   C  CH2   0  -0.441  -1.7287  -0.7228   -4.1033
 CPQ  C70   C  CH2   0  -0.284  -1.8695  -1.5195   -5.3929
 CPQ  N71   N  NH1   0  -0.627  -3.0862  -1.1826   -6.1025
 CPQ  C72   C  C     0   0.518  -4.1234  -2.0033   -6.2670
 CPQ  C90   C  CH1   0  -0.106  -5.3618  -1.4130   -6.9544
 CPQ  O96   O  OH1   0  -0.666  -6.3476  -2.4039   -6.9935
 CPQ  C91   C  CH1   0   0.003  -5.0418  -0.9208   -8.3764
 CPQ  O97   O  OH1   0  -0.668  -4.8190  -2.0193   -9.2244
 CPQ  C92   C  CH1   0  -0.024  -6.1119   0.0393   -8.9109
 CPQ  O98   O  OH1   0  -0.659  -7.4046  -0.5197   -8.9236
 CPQ  C93   C  CH1   0  -0.024  -5.7365   0.6042  -10.2931
 CPQ  O99   O  OH1   0  -0.659  -4.4318   1.1388  -10.2913
 CPQ  C94   C  CH2   0  -0.160  -6.7619   1.6278  -10.7565
 CPQ  O95   O  OH1   0  -0.670  -6.4111   2.0681  -12.0479
 CPQ  O73   O  O     0  -0.499  -4.1529  -3.1700   -5.8901
 CPQ  O58   O  O     0  -0.503  -1.5017  -1.6516   -0.9367
 CPQ  H11   H  HCH2  0   0.230  -1.5213   2.4127    9.9601
 CPQ  H12   H  HCH2  0   0.219  -1.3674   1.6015   11.4916
 CPQ  H31   H  HCH2  0   0.233  -1.5248   2.2508    7.8838
 CPQ  H32   H  HCH2  0   0.229   0.1058   1.7279    7.5976
 CPQ  H4    H  HCH1  0   0.199  -0.9181   2.1924    5.5155
 CPQ  H6    H  HCH1  0   0.211  -1.9552  -1.2927    6.2315
 CPQ  H71   H  HCH2  0   0.229  -0.7713  -3.2844    5.6731
 CPQ  H72   H  HCH2  0   0.214   0.7750  -2.4645    5.6455
 CPQ  H81   H  HCH2  0   0.229  -1.2619  -2.5482    3.4892
 CPQ  H82   H  HCH2  0   0.218   0.3919  -1.9963    3.3865
 CPQ  H9    H  HCH1  0   0.216  -2.1014  -0.4281    4.0011
 CPQ  H101  H  HCH3  0   0.235   1.3886   0.5453    6.3402
 CPQ  H102  H  HCH3  0   0.237   1.5308  -0.4602    4.9160
 CPQ  H103  H  HCH3  0   0.232   1.1692   1.2474    4.7519
 CPQ  H111  H  HCH3  0   0.225   0.8135   0.7055   11.1262
 CPQ  H112  H  HCH3  0   0.229   1.2843   0.0078    9.5824
 CPQ  H113  H  HCH3  0   0.227   0.8106   1.6946    9.6762
 CPQ  H121  H  HCH2  0   0.215  -3.6270   1.0930    9.4935
 CPQ  H122  H  HCH2  0   0.231  -3.7319   2.0336   10.9727
 CPQ  H13   H  HCH1  0   0.180  -3.1126   0.0643   12.3120
 CPQ  H141  H  HCH2  0   0.218  -3.1496  -1.4633    9.6878
 CPQ  H142  H  HCH2  0   0.229  -2.8793  -2.1477   11.2793
 CPQ  H151  H  HCH1  0   0.213  -0.8581  -0.8516   11.6120
 CPQ  H161  H  HCH2  0   0.222  -0.7693  -3.0883   10.5125
 CPQ  H162  H  HCH2  0   0.222   0.5922  -2.0615   10.1293
 CPQ  H171  H  HCH2  0   0.205  -1.8086  -2.6239    8.3256
 CPQ  H172  H  HCH2  0   0.230  -0.1654  -3.1625    8.0900
 CPQ  H18   H  HCH1  0   0.203   0.6218  -0.8922    7.7624
 CPQ  H19   H  HCH1  0   0.210  -2.2627  -0.0712    8.2268
 CPQ  H20   H  HCH1  0   0.206   0.5359   0.2941    2.6913
 CPQ  H211  H  HCH3  0   0.215  -2.0468   1.9160    2.9382
 CPQ  H212  H  HCH3  0   0.228  -0.4654   2.3637    3.5703
 CPQ  H213  H  HCH3  0   0.234  -0.7246   2.3219    1.8447
 CPQ  H221  H  HCH2  0   0.240  -0.8457  -1.4095    1.5294
 CPQ  H222  H  HCH2  0   0.215  -2.1983  -0.3053    1.4999
 CPQ  H231  H  HCH2  0   0.272  -1.0166   1.2170    0.0020
 CPQ  H232  H  HCH2  0   0.256   0.5081   0.4305    0.3032
 CPQ  HO2   H  HOH1  0   0.444  -5.3433   0.3087   11.6907
 CPQ  HO4   H  HOH1  0   0.442  -3.1038   1.8245    6.2896
 CPQ  H741  H  HCH2  0   0.266   0.3674   1.3152   -3.3557
 CPQ  H742  H  HCH2  0   0.264   0.2093   1.7100   -1.6699
 CPQ  H751  H  HCH2  0   0.241   2.2360   0.3533   -1.1390
 CPQ  H752  H  HCH2  0   0.254   2.3997  -0.0825   -2.8331
 CPQ  H761  H  HCH2  0   0.249   2.7299   2.2781   -3.4587
 CPQ  H762  H  HCH2  0   0.241   2.4068   2.8005   -1.8125
 CPQ  H771  H  HNH1  0   0.406   4.4748   1.0200   -1.5045
 CPQ  H801  H  HCH1  0   0.258   6.5238   2.2029   -0.7944
 CPQ  H861  H  HOH1  0   0.450   6.7943   4.1810   -2.5653
 CPQ  H811  H  HCH1  0   0.245   6.3815   0.4090   -2.6192
 CPQ  H871  H  HOH1  0   0.442   7.8681   2.3760   -3.9348
 CPQ  H821  H  HCH1  0   0.232   7.9687   0.2618   -0.8622
 CPQ  H881  H  HOH1  0   0.443   9.7363   1.8307   -2.3963
 CPQ  H831  H  HCH1  0   0.231   9.3441  -0.3365   -3.5180
 CPQ  H891  H  HOH1  0   0.443   7.5339  -1.9432   -2.0804
 CPQ  H841  H  HCH2  0   0.206  10.7706  -0.5677   -1.4929
 CPQ  H842  H  HCH2  0   0.188   9.5761  -1.6522   -0.7793
 CPQ  H851  H  HOH1  0   0.455  11.2682  -2.7643   -1.9536
 CPQ  H681  H  HCH2  0   0.254  -0.4529  -2.1394   -3.0903
 CPQ  H682  H  HCH2  0   0.249   0.4149  -0.9419   -4.0252
 CPQ  H691  H  HCH2  0   0.245  -2.5889  -0.9125   -3.4578
 CPQ  H692  H  HCH2  0   0.233  -1.7279   0.3469   -4.3343
 CPQ  H701  H  HCH2  0   0.251  -1.0160  -1.3298   -6.0481
 CPQ  H702  H  HCH2  0   0.254  -1.8800  -2.5882   -5.1848
 CPQ  H711  H  HNH1  0   0.405  -3.1761  -0.2274   -6.4128
 CPQ  H901  H  HCH1  0   0.257  -5.6902  -0.5553   -6.3499
 CPQ  H961  H  HOH1  0   0.450  -5.9625  -3.1757   -6.5455
 CPQ  H911  H  HCH1  0   0.243  -4.1104  -0.3500   -8.3433
 CPQ  H971  H  HOH1  0   0.442  -5.4659  -2.6997   -8.9992
 CPQ  H921  H  HCH1  0   0.232  -6.1611   0.8770   -8.2038
 CPQ  H981  H  HOH1  0   0.443  -7.4169  -1.2703   -9.5274
 CPQ  H931  H  HCH1  0   0.231  -5.7153  -0.2209  -11.0139
 CPQ  H991  H  HOH1  0   0.443  -4.4209   1.9261   -9.7353
 CPQ  H941  H  HCH2  0   0.206  -7.7571   1.1726  -10.7431
 CPQ  H942  H  HCH2  0   0.188  -6.7844   2.4614  -10.0370
 CPQ  H951  H  HOH1  0   0.454  -7.0758   2.7005  -12.3340

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
 CPQ  C1   C2    single  1.540  0.020  1.540
 CPQ  C1   C12   single  1.522  0.020  1.522
 CPQ  C1   H11   single  0.970  0.020  1.090
 CPQ  C1   H12   single  0.970  0.020  1.090
 CPQ  C2   C11   single  1.534  0.020  1.534
 CPQ  C2   C15   single  1.548  0.020  1.548
 CPQ  C2   C19   single  1.550  0.020  1.550
 CPQ  C3   C4    single  1.533  0.020  1.533
 CPQ  C3   C19   single  1.530  0.020  1.530
 CPQ  C3   H31   single  0.970  0.020  1.090
 CPQ  C3   H32   single  0.970  0.020  1.090
 CPQ  C4   C5    single  1.535  0.020  1.535
 CPQ  C4   O4    single  1.415  0.020  1.415
 CPQ  C4   H4    single  0.970  0.020  1.090
 CPQ  C5   C6    single  1.541  0.020  1.541
 CPQ  C5   C9    single  1.552  0.020  1.552
 CPQ  C5   C10   single  1.533  0.020  1.533
 CPQ  C6   C7    single  1.524  0.020  1.524
 CPQ  C6   C18   single  1.520  0.020  1.520
 CPQ  C6   H6    single  0.970  0.020  1.090
 CPQ  C7   C8    single  1.541  0.020  1.541
 CPQ  C7   H71   single  0.970  0.020  1.090
 CPQ  C7   H72   single  0.970  0.020  1.090
 CPQ  C8   C9    single  1.553  0.020  1.553
 CPQ  C8   H81   single  0.970  0.020  1.090
 CPQ  C8   H82   single  0.970  0.020  1.090
 CPQ  C9   C20   single  1.536  0.020  1.536
 CPQ  C9   H9    single  0.970  0.020  1.090
 CPQ  C10  H101  single  0.970  0.020  1.090
 CPQ  C10  H102  single  0.970  0.020  1.090
 CPQ  C10  H103  single  0.970  0.020  1.090
 CPQ  C11  H111  single  0.970  0.020  1.090
 CPQ  C11  H112  single  0.970  0.020  1.090
 CPQ  C11  H113  single  0.970  0.020  1.090
 CPQ  C12  C13   single  1.521  0.020  1.521
 CPQ  C12  H121  single  0.970  0.020  1.090
 CPQ  C12  H122  single  0.970  0.020  1.090
 CPQ  C13  C14   single  1.518  0.020  1.518
 CPQ  C13  O2    single  1.415  0.020  1.415
 CPQ  C13  H13   single  0.970  0.020  1.090
 CPQ  C14  C15   single  1.533  0.020  1.533
 CPQ  C14  H141  single  0.970  0.020  1.090
 CPQ  C14  H142  single  0.970  0.020  1.090
 CPQ  C15  C16   single  1.529  0.020  1.529
 CPQ  C15  H151  single  0.970  0.020  1.090
 CPQ  C16  C17   single  1.524  0.020  1.524
 CPQ  C16  H161  single  0.970  0.020  1.090
 CPQ  C16  H162  single  0.970  0.020  1.090
 CPQ  C17  C18   single  1.526  0.020  1.526
 CPQ  C17  H171  single  0.970  0.020  1.090
 CPQ  C17  H172  single  0.970  0.020  1.090
 CPQ  C18  C19   single  1.540  0.020  1.540
 CPQ  C18  H18   single  0.970  0.020  1.090
 CPQ  C19  H19   single  0.970  0.020  1.090
 CPQ  C20  C21   single  1.527  0.020  1.527
 CPQ  C20  C22   single  1.535  0.020  1.535
 CPQ  C20  H20   single  0.970  0.020  1.090
 CPQ  C21  H211  single  0.970  0.020  1.090
 CPQ  C21  H212  single  0.970  0.020  1.090
 CPQ  C21  H213  single  0.970  0.020  1.090
 CPQ  C22  C23   single  1.523  0.020  1.523
 CPQ  C22  H221  single  0.970  0.020  1.090
 CPQ  C22  H222  single  0.970  0.020  1.090
 CPQ  C23  C57   single  1.518  0.020  1.518
 CPQ  C23  H231  single  0.970  0.020  1.090
 CPQ  C23  H232  single  0.970  0.020  1.090
 CPQ  O2   HO2   single  0.850  0.020  0.980
 CPQ  O4   HO4   single  0.850  0.020  0.980
 CPQ  C57  N59   single  1.354  0.020  1.354
 CPQ  C57  O58   double  1.225  0.020  1.225
 CPQ  N59  C74   single  1.451  0.020  1.451
 CPQ  N59  C68   single  1.453  0.020  1.453
 CPQ  C74  C75   single  1.524  0.020  1.524
 CPQ  C74  H741  single  0.970  0.020  1.090
 CPQ  C74  H742  single  0.970  0.020  1.090
 CPQ  C75  C76   single  1.520  0.020  1.520
 CPQ  C75  H751  single  0.970  0.020  1.090
 CPQ  C75  H752  single  0.970  0.020  1.090
 CPQ  C76  N77   single  1.450  0.020  1.450
 CPQ  C76  H761  single  0.970  0.020  1.090
 CPQ  C76  H762  single  0.970  0.020  1.090
 CPQ  N77  C78   single  1.332  0.020  1.332
 CPQ  N77  H771  single  0.860  0.020  1.020
 CPQ  C78  C80   single  1.532  0.020  1.532
 CPQ  C78  O79   double  1.226  0.020  1.226
 CPQ  C80  O86   single  1.399  0.020  1.399
 CPQ  C80  C81   single  1.541  0.020  1.541
 CPQ  C80  H801  single  0.970  0.020  1.090
 CPQ  O86  H861  single  0.850  0.020  0.980
 CPQ  C81  O87   single  1.406  0.020  1.406
 CPQ  C81  C82   single  1.534  0.020  1.534
 CPQ  C81  H811  single  0.970  0.020  1.090
 CPQ  O87  H871  single  0.850  0.020  0.980
 CPQ  C82  O88   single  1.409  0.020  1.409
 CPQ  C82  C83   single  1.539  0.020  1.539
 CPQ  C82  H821  single  0.970  0.020  1.090
 CPQ  O88  H881  single  0.850  0.020  0.980
 CPQ  C83  O89   single  1.410  0.020  1.410
 CPQ  C83  C84   single  1.521  0.020  1.521
 CPQ  C83  H831  single  0.970  0.020  1.090
 CPQ  O89  H891  single  0.850  0.020  0.980
 CPQ  C84  O85   single  1.409  0.020  1.409
 CPQ  C84  H841  single  0.970  0.020  1.090
 CPQ  C84  H842  single  0.970  0.020  1.090
 CPQ  O85  H851  single  0.850  0.020  0.980
 CPQ  C68  C69   single  1.524  0.020  1.524
 CPQ  C68  H681  single  0.970  0.020  1.090
 CPQ  C68  H682  single  0.970  0.020  1.090
 CPQ  C69  C70   single  1.522  0.020  1.522
 CPQ  C69  H691  single  0.970  0.020  1.090
 CPQ  C69  H692  single  0.970  0.020  1.090
 CPQ  C70  N71   single  1.448  0.020  1.448
 CPQ  C70  H701  single  0.970  0.020  1.090
 CPQ  C70  H702  single  0.970  0.020  1.090
 CPQ  N71  C72   single  1.333  0.020  1.333
 CPQ  N71  H711  single  0.860  0.020  1.020
 CPQ  C72  C90   single  1.534  0.020  1.534
 CPQ  C72  O73   double  1.226  0.020  1.226
 CPQ  C90  O96   single  1.398  0.020  1.398
 CPQ  C90  C91   single  1.538  0.020  1.538
 CPQ  C90  H901  single  0.970  0.020  1.090
 CPQ  O96  H961  single  0.850  0.020  0.980
 CPQ  C91  O97   single  1.406  0.020  1.406
 CPQ  C91  C92   single  1.534  0.020  1.534
 CPQ  C91  H911  single  0.970  0.020  1.090
 CPQ  O97  H971  single  0.850  0.020  0.980
 CPQ  C92  O98   single  1.408  0.020  1.408
 CPQ  C92  C93   single  1.540  0.020  1.540
 CPQ  C92  H921  single  0.970  0.020  1.090
 CPQ  O98  H981  single  0.850  0.020  0.980
 CPQ  C93  O99   single  1.410  0.020  1.410
 CPQ  C93  C94   single  1.521  0.020  1.521
 CPQ  C93  H931  single  0.970  0.020  1.090
 CPQ  O99  H991  single  0.850  0.020  0.980
 CPQ  C94  O95   single  1.409  0.020  1.409
 CPQ  C94  H941  single  0.970  0.020  1.090
 CPQ  C94  H942  single  0.970  0.020  1.090
 CPQ  O95  H951  single  0.850  0.020  0.980

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
 CPQ  H12   C1   H11   105.26  3.000
 CPQ  H12   C1   C12   108.22  3.000
 CPQ  H11   C1   C12   110.36  3.000
 CPQ  H12   C1   C2    107.65  3.000
 CPQ  H11   C1   C2    110.59  3.000
 CPQ  C12   C1   C2    114.30  3.000
 CPQ  C19   C2   C15   109.29  3.000
 CPQ  C19   C2   C11   111.19  3.000
 CPQ  C15   C2   C11   109.59  3.000
 CPQ  C19   C2   C1    112.19  3.000
 CPQ  C15   C2   C1    107.93  3.000
 CPQ  C11   C2   C1    106.57  3.000
 CPQ  H32   C3   H31   105.00  3.000
 CPQ  H32   C3   C19   110.32  3.000
 CPQ  H31   C3   C19   110.38  3.000
 CPQ  H32   C3   C4    108.82  3.000
 CPQ  H31   C3   C4    107.42  3.000
 CPQ  C19   C3   C4    114.43  3.000
 CPQ  H4    C4   O4    109.58  3.000
 CPQ  H4    C4   C5    109.49  3.000
 CPQ  O4    C4   C5    109.02  3.000
 CPQ  H4    C4   C3    106.72  3.000
 CPQ  O4    C4   C3    111.09  3.000
 CPQ  C5    C4   C3    110.90  3.000
 CPQ  C10   C5   C9    109.40  3.000
 CPQ  C10   C5   C6    112.05  3.000
 CPQ  C9    C5   C6    100.36  3.000
 CPQ  C10   C5   C4    108.70  3.000
 CPQ  C9    C5   C4    117.76  3.000
 CPQ  C6    C5   C4    108.41  3.000
 CPQ  H6    C6   C18   106.56  3.000
 CPQ  H6    C6   C7    106.61  3.000
 CPQ  C18   C6   C7    118.28  3.000
 CPQ  H6    C6   C5    106.41  3.000
 CPQ  C18   C6   C5    114.48  3.000
 CPQ  C7    C6   C5    103.73  3.000
 CPQ  H72   C7   H71   106.48  3.000
 CPQ  H72   C7   C8    111.31  3.000
 CPQ  H71   C7   C8    112.37  3.000
 CPQ  H72   C7   C6    110.72  3.000
 CPQ  H71   C7   C6    112.29  3.000
 CPQ  C8    C7   C6    103.78  3.000
 CPQ  H82   C8   H81   106.19  3.000
 CPQ  H82   C8   C9    110.24  3.000
 CPQ  H81   C8   C9    110.96  3.000
 CPQ  H82   C8   C7    111.04  3.000
 CPQ  H81   C8   C7    111.21  3.000
 CPQ  C9    C8   C7    107.24  3.000
 CPQ  H9    C9   C20   106.96  3.000
 CPQ  H9    C9   C8    108.10  3.000
 CPQ  C20   C9   C8    112.13  3.000
 CPQ  H9    C9   C5    107.29  3.000
 CPQ  C20   C9   C5    118.98  3.000
 CPQ  C8    C9   C5    102.91  3.000
 CPQ  H103  C10  H102  106.92  3.000
 CPQ  H103  C10  H101  106.75  3.000
 CPQ  H102  C10  H101  106.72  3.000
 CPQ  H103  C10  C5    110.94  3.000
 CPQ  H102  C10  C5    112.04  3.000
 CPQ  H101  C10  C5    113.10  3.000
 CPQ  H113  C11  H112  107.13  3.000
 CPQ  H113  C11  H111  106.99  3.000
 CPQ  H112  C11  H111  107.35  3.000
 CPQ  H113  C11  C2    111.26  3.000
 CPQ  H112  C11  C2    113.59  3.000
 CPQ  H111  C11  C2    110.22  3.000
 CPQ  H122  C12  H121  106.66  3.000
 CPQ  H122  C12  C13   110.13  3.000
 CPQ  H121  C12  C13   109.55  3.000
 CPQ  H122  C12  C1    109.61  3.000
 CPQ  H121  C12  C1    111.04  3.000
 CPQ  C13   C12  C1    109.81  3.000
 CPQ  H13   C13  O2    110.07  3.000
 CPQ  H13   C13  C14   108.15  3.000
 CPQ  O2    C13  C14   107.96  3.000
 CPQ  H13   C13  C12   107.65  3.000
 CPQ  O2    C13  C12   112.66  3.000
 CPQ  C14   C13  C12   110.27  3.000
 CPQ  H142  C14  H141  106.43  3.000
 CPQ  H142  C14  C15   108.49  3.000
 CPQ  H141  C14  C15   111.27  3.000
 CPQ  H142  C14  C13   109.48  3.000
 CPQ  H141  C14  C13   108.52  3.000
 CPQ  C15   C14  C13   112.46  3.000
 CPQ  H151  C15  C16   107.76  3.000
 CPQ  H151  C15  C14   106.61  3.000
 CPQ  C16   C15  C14   110.88  3.000
 CPQ  H151  C15  C2    106.64  3.000
 CPQ  C16   C15  C2    111.71  3.000
 CPQ  C14   C15  C2    112.88  3.000
 CPQ  H162  C16  H161  106.03  3.000
 CPQ  H162  C16  C17   109.09  3.000
 CPQ  H161  C16  C17   110.09  3.000
 CPQ  H162  C16  C15   109.50  3.000
 CPQ  H161  C16  C15   109.52  3.000
 CPQ  C17   C16  C15   112.40  3.000
 CPQ  H172  C17  H171  105.68  3.000
 CPQ  H172  C17  C18   109.84  3.000
 CPQ  H171  C17  C18   109.41  3.000
 CPQ  H172  C17  C16   109.54  3.000
 CPQ  H171  C17  C16   110.24  3.000
 CPQ  C18   C17  C16   111.95  3.000
 CPQ  H18   C18  C19   109.30  3.000
 CPQ  H18   C18  C17   107.32  3.000
 CPQ  C19   C18  C17   111.23  3.000
 CPQ  H18   C18  C6    108.52  3.000
 CPQ  C19   C18  C6    108.60  3.000
 CPQ  C17   C18  C6    111.81  3.000
 CPQ  H19   C19  C18   105.60  3.000
 CPQ  H19   C19  C3    106.51  3.000
 CPQ  C18   C19  C3    110.67  3.000
 CPQ  H19   C19  C2    107.54  3.000
 CPQ  C18   C19  C2    112.63  3.000
 CPQ  C3    C19  C2    113.34  3.000
 CPQ  H20   C20  C22   106.86  3.000
 CPQ  H20   C20  C21   108.28  3.000
 CPQ  C22   C20  C21   110.83  3.000
 CPQ  H20   C20  C9    108.04  3.000
 CPQ  C22   C20  C9    109.53  3.000
 CPQ  C21   C20  C9    113.05  3.000
 CPQ  H213  C21  H212  106.41  3.000
 CPQ  H213  C21  H211  107.75  3.000
 CPQ  H212  C21  H211  107.66  3.000
 CPQ  H213  C21  C20   111.80  3.000
 CPQ  H212  C21  C20   111.99  3.000
 CPQ  H211  C21  C20   110.98  3.000
 CPQ  H222  C22  H221  106.10  3.000
 CPQ  H222  C22  C23   110.05  3.000
 CPQ  H221  C22  C23   108.70  3.000
 CPQ  H222  C22  C20   109.31  3.000
 CPQ  H221  C22  C20   109.17  3.000
 CPQ  C23   C22  C20   113.26  3.000
 CPQ  H232  C23  H231  105.46  3.000
 CPQ  H232  C23  C57   109.69  3.000
 CPQ  H231  C23  C57   108.13  3.000
 CPQ  H232  C23  C22   109.40  3.000
 CPQ  H231  C23  C22   110.61  3.000
 CPQ  C57   C23  C22   113.25  3.000
 CPQ  HO2   O2   C13   108.05  3.000
 CPQ  HO4   O4   C4    107.91  3.000
 CPQ  O58   C57  N59   121.24  3.000
 CPQ  O58   C57  C23   121.44  3.000
 CPQ  N59   C57  C23   117.32  3.000
 CPQ  C68   N59  C74   116.56  3.000
 CPQ  C68   N59  C57   119.33  3.000
 CPQ  C74   N59  C57   124.08  3.000
 CPQ  H742  C74  H741  105.66  3.000
 CPQ  H742  C74  C75   109.89  3.000
 CPQ  H741  C74  C75   109.70  3.000
 CPQ  H742  C74  N59   110.27  3.000
 CPQ  H741  C74  N59   107.77  3.000
 CPQ  C75   C74  N59   113.25  3.000
 CPQ  H752  C75  H751  106.91  3.000
 CPQ  H752  C75  C76   109.91  3.000
 CPQ  H751  C75  C76   109.77  3.000
 CPQ  H752  C75  C74   110.13  3.000
 CPQ  H751  C75  C74   109.39  3.000
 CPQ  C76   C75  C74   110.66  3.000
 CPQ  H762  C76  H761  106.96  3.000
 CPQ  H762  C76  N77   109.97  3.000
 CPQ  H761  C76  N77   109.38  3.000
 CPQ  H762  C76  C75   109.99  3.000
 CPQ  H761  C76  C75   109.95  3.000
 CPQ  N77   C76  C75   110.52  3.000
 CPQ  H771  N77  C78   118.61  3.000
 CPQ  H771  N77  C76   117.63  3.000
 CPQ  C78   N77  C76   122.99  3.000
 CPQ  O79   C78  C80   119.58  3.000
 CPQ  O79   C78  N77   123.77  3.000
 CPQ  C80   C78  N77   116.65  3.000
 CPQ  H801  C80  C81   108.82  3.000
 CPQ  H801  C80  O86   110.75  3.000
 CPQ  C81   C80  O86   110.66  3.000
 CPQ  H801  C80  C78   107.68  3.000
 CPQ  C81   C80  C78   110.74  3.000
 CPQ  O86   C80  C78   108.15  3.000
 CPQ  H861  O86  C80   105.89  3.000
 CPQ  H811  C81  C82   106.42  3.000
 CPQ  H811  C81  O87   106.75  3.000
 CPQ  C82   C81  O87   113.17  3.000
 CPQ  H811  C81  C80   108.35  3.000
 CPQ  C82   C81  C80   112.07  3.000
 CPQ  O87   C81  C80   109.77  3.000
 CPQ  H871  O87  C81   107.74  3.000
 CPQ  H821  C82  C83   108.19  3.000
 CPQ  H821  C82  O88   105.38  3.000
 CPQ  C83   C82  O88   111.08  3.000
 CPQ  H821  C82  C81   106.41  3.000
 CPQ  C83   C82  C81   111.93  3.000
 CPQ  O88   C82  C81   113.39  3.000
 CPQ  H881  O88  C82   109.13  3.000
 CPQ  H831  C83  C84   108.52  3.000
 CPQ  H831  C83  O89   105.66  3.000
 CPQ  C84   C83  O89   111.62  3.000
 CPQ  H831  C83  C82   108.47  3.000
 CPQ  C84   C83  C82   110.89  3.000
 CPQ  O89   C83  C82   111.45  3.000
 CPQ  H891  O89  C83   108.69  3.000
 CPQ  H842  C84  H841  106.89  3.000
 CPQ  H842  C84  O85   111.58  3.000
 CPQ  H841  C84  O85   111.54  3.000
 CPQ  H842  C84  C83   108.84  3.000
 CPQ  H841  C84  C83   109.14  3.000
 CPQ  O85   C84  C83   108.79  3.000
 CPQ  H851  O85  C84   107.89  3.000
 CPQ  H682  C68  H681  106.57  3.000
 CPQ  H682  C68  C69   109.87  3.000
 CPQ  H681  C68  C69   110.22  3.000
 CPQ  H682  C68  N59   107.83  3.000
 CPQ  H681  C68  N59   109.61  3.000
 CPQ  C69   C68  N59   112.55  3.000
 CPQ  H692  C69  H691  107.17  3.000
 CPQ  H692  C69  C70   109.44  3.000
 CPQ  H691  C69  C70   109.69  3.000
 CPQ  H692  C69  C68   109.49  3.000
 CPQ  H691  C69  C68   109.66  3.000
 CPQ  C70   C69  C68   111.31  3.000
 CPQ  H702  C70  H701  107.01  3.000
 CPQ  H702  C70  N71   108.30  3.000
 CPQ  H701  C70  N71   108.79  3.000
 CPQ  H702  C70  C69   110.64  3.000
 CPQ  H701  C70  C69   110.17  3.000
 CPQ  N71   C70  C69   111.78  3.000
 CPQ  H711  N71  C72   118.42  3.000
 CPQ  H711  N71  C70   116.49  3.000
 CPQ  C72   N71  C70   124.82  3.000
 CPQ  O73   C72  C90   118.96  3.000
 CPQ  O73   C72  N71   124.51  3.000
 CPQ  C90   C72  N71   116.51  3.000
 CPQ  H901  C90  C91   108.71  3.000
 CPQ  H901  C90  O96   110.96  3.000
 CPQ  C91   C90  O96   110.33  3.000
 CPQ  H901  C90  C72   107.16  3.000
 CPQ  C91   C90  C72   111.67  3.000
 CPQ  O96   C90  C72   107.99  3.000
 CPQ  H961  O96  C90   105.69  3.000
 CPQ  H911  C91  C92   106.16  3.000
 CPQ  H911  C91  O97   106.94  3.000
 CPQ  C92   C91  O97   112.93  3.000
 CPQ  H911  C91  C90   108.44  3.000
 CPQ  C92   C91  C90   112.16  3.000
 CPQ  O97   C91  C90   109.91  3.000
 CPQ  H971  O97  C91   107.69  3.000
 CPQ  H921  C92  C93   108.01  3.000
 CPQ  H921  C92  O98   105.52  3.000
 CPQ  C93   C92  O98   111.18  3.000
 CPQ  H921  C92  C91   106.53  3.000
 CPQ  C93   C92  C91   111.86  3.000
 CPQ  O98   C92  C91   113.27  3.000
 CPQ  H981  O98  C92   109.06  3.000
 CPQ  H931  C93  C94   108.62  3.000
 CPQ  H931  C93  O99   105.57  3.000
 CPQ  C94   C93  O99   111.66  3.000
 CPQ  H931  C93  C92   108.60  3.000
 CPQ  C94   C93  C92   110.86  3.000
 CPQ  O99   C93  C92   111.32  3.000
 CPQ  H991  O99  C93   108.71  3.000
 CPQ  H942  C94  H941  106.75  3.000
 CPQ  H942  C94  O95   111.55  3.000
 CPQ  H941  C94  O95   111.57  3.000
 CPQ  H942  C94  C93   108.91  3.000
 CPQ  H941  C94  C93   109.23  3.000
 CPQ  O95   C94  C93   108.77  3.000
 CPQ  H951  O95  C94   107.84  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
 CPQ  CONST_01  C74   N59  C57  C23     0.00   0.0  0
 CPQ  CONST_02  C68   N59  C57  C23   180.00   0.0  0
 CPQ  CONST_03  O58   C57  N59  C74   180.00   0.0  0
 CPQ  CONST_04  C80   C78  N77  C76   180.00   0.0  0
 CPQ  CONST_05  O79   C78  N77  C76     0.00   0.0  0
 CPQ  CONST_06  O58   C57  N59  C68     0.00   0.0  0
 CPQ  CONST_07  C90   C72  N71  C70   180.00   0.0  0
 CPQ  CONST_08  O73   C72  N71  C70     0.00   0.0  0
 CPQ  CONST_09  H771  N77  C78  C80     0.00   0.0  0
 CPQ  CONST_10  H711  N71  C72  C90     0.00   0.0  0
 CPQ  Var_01    C13   C12  C1   C2     58.39  30.0  1
 CPQ  Var_02    C9    C8   C7   C6      9.14  30.0  1
 CPQ  Var_03    C18   C17  C16  C15    54.09  30.0  1
 CPQ  Var_04    C57   C23  C22  C20   165.40  30.0  3
 CPQ  Var_05    N59   C57  C23  C22  -172.77  30.0  3
 CPQ  Var_06    C75   C74  N59  C57    93.44  30.0  3
 CPQ  Var_07    C69   C68  N59  C57    85.49  30.0  3
 CPQ  Var_08    C76   C75  C74  N59   177.42  30.0  3
 CPQ  Var_09    C70   C69  C68  N59   175.89  30.0  3
 CPQ  Var_10    N77   C76  C75  C74   173.82  30.0  3
 CPQ  Var_11    C78   N77  C76  C75   172.24  30.0  3
 CPQ  Var_12    N71   C70  C69  C68  -179.95  30.0  3
 CPQ  Var_13    C72   N71  C70  C69  -112.11  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
 CPQ  chir_01  C2   C1   C15  C19  negativ
 CPQ  chir_02  C4   O4   C3   C5   negativ
 CPQ  chir_03  C5   C6   C9   C4   negativ
 CPQ  chir_04  C6   C5   C7   C18  negativ
 CPQ  chir_05  C9   C20  C8   C5   negativ
 CPQ  chir_06  C13  C12  C14  O2   positiv
 CPQ  chir_07  C15  C16  C14  C2   positiv
 CPQ  chir_08  C18  C6   C17  C19  positiv
 CPQ  chir_09  C19  C2   C3   C18  negativ
 CPQ  chir_10  C20  C9   C21  C22  positiv
 CPQ  chir_11  C80  C78  O86  C81  positiv
 CPQ  chir_12  C81  O87  C80  C82  positiv
 CPQ  chir_13  C82  O88  C81  C83  negativ
 CPQ  chir_14  C83  O89  C82  C84  negativ
 CPQ  chir_15  C90  C72  O96  C91  positiv
 CPQ  chir_16  C91  O97  C90  C92  positiv
 CPQ  chir_17  C92  O98  C91  C93  negativ
 CPQ  chir_18  C93  O99  C92  C94  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
 CPQ  plan-1  C23   0.020
 CPQ  plan-1  C57   0.020
 CPQ  plan-1  N59   0.020
 CPQ  plan-1  C74   0.020
 CPQ  plan-1  C68   0.020
 CPQ  plan-1  O58   0.020
 CPQ  plan-2  C76   0.020
 CPQ  plan-2  N77   0.020
 CPQ  plan-2  C78   0.020
 CPQ  plan-2  C80   0.020
 CPQ  plan-2  O79   0.020
 CPQ  plan-2  H771  0.020
 CPQ  plan-3  C70   0.020
 CPQ  plan-3  N71   0.020
 CPQ  plan-3  C72   0.020
 CPQ  plan-3  C90   0.020
 CPQ  plan-3  O73   0.020
 CPQ  plan-3  H711  0.020

