# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 08:43:39 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C
#
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
 CY6  CY6  'ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate'  ligand  82  40  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CY6
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
 CY6  C5    C  CH3   0  -0.747  -4.9674  -4.8489  -2.6436
 CY6  C6    C  CR5   0   0.432  -4.9038  -3.6431  -1.7906
 CY6  O7    O  O     0  -0.322  -5.0100  -3.8073  -0.4632
 CY6  N8    N  N     0  -0.168  -4.9294  -2.6143   0.1609
 CY6  C9    C  CR5   0   0.144  -4.7772  -1.7248  -0.7780
 CY6  C10   C  CR15  0  -0.492  -4.7515  -2.3227  -2.0570
 CY6  C11   C  C     0   0.545  -4.6325  -0.2761  -0.4675
 CY6  O12   O  O     0  -0.457  -4.4700   0.5269  -1.3690
 CY6  N13   N  NH1   0  -0.656  -4.6865   0.0251   0.8408
 CY6  C14   C  CH1   0  -0.184  -4.5062   1.3516   1.4011
 CY6  C15   C  CH1   0  -0.242  -5.6458   1.7465   2.3392
 CY6  C16   C  CH3   0  -0.664  -5.4228   3.1618   2.8660
 CY6  C17   C  CH3   0  -0.654  -6.9893   1.6542   1.6226
 CY6  C18   C  C     0   0.417  -3.1282   1.2646   2.0637
 CY6  O19   O  O     0  -0.386  -3.0048   1.0115   3.2382
 CY6  C20   C  CH2   0  -0.555  -1.9435   1.4424   1.1462
 CY6  C21   C  CH1   0  -0.383  -0.8177   0.4399   1.3991
 CY6  C22   C  CH2   0  -0.489  -1.2341  -0.9794   0.9751
 CY6  C23   C  C1    0  -0.267  -0.1609  -1.9928   1.2213
 CY6  C24   C  C     0   0.104   0.6047  -2.6078   0.3163
 CY6  C25   C  CH3   0  -0.718   0.5334  -2.3776  -1.1630
 CY6  C26   C  CH3   0  -0.719   1.6394  -3.6100   0.7385
 CY6  C29   C  C     0   0.612   0.4107   0.8544   0.6079
 CY6  O30   O  O     0  -0.490   0.3525   1.0908  -0.5894
 CY6  N31   N  NH1   0  -0.642   1.5477   0.9500   1.3182
 CY6  C32   C  CH1   0  -0.136   2.8314   1.2555   0.7182
 CY6  C33   C  C1    0  -0.116   3.4342   0.0194   0.1211
 CY6  C34   C  C1    0  -0.393   3.8914  -0.0486  -1.1262
 CY6  C35   C  C     0   0.590   4.5174  -1.2749  -1.6532
 CY6  O36   O  O     0  -0.457   4.6833  -2.2996  -1.0318
 CY6  O37   O  O2    0  -0.464   4.8874  -1.1164  -2.9170
 CY6  C38   C  CH2   0  -0.182   5.5117  -2.2247  -3.5819
 CY6  C39   C  CH3   0  -0.689   5.8417  -1.7916  -4.9897
 CY6  C40   C  CH2   0  -0.457   3.7427   1.8475   1.7996
 CY6  C41   C  CH1   0  -0.412   5.1380   2.2374   1.3346
 CY6  C42   C  CH2   0  -0.456   6.0670   2.6527   2.4771
 CY6  C43   C  CH2   0  -0.260   7.0604   3.6067   1.8141
 CY6  N44   N  NH1   0  -0.629   6.2742   4.1565   0.7299
 CY6  C45   C  C     0   0.573   5.1981   3.4291   0.3903
 CY6  O46   O  O     0  -0.491   4.4277   3.6784  -0.5247
 CY6  H51   H  HCH3  0   0.274  -4.1708  -5.5511  -2.3959
 CY6  H52   H  HCH3  0   0.274  -5.9191  -5.3679  -2.5254
 CY6  H53   H  HCH3  0   0.271  -4.8612  -4.5640  -3.6871
 CY6  H10   H  HCR5  0   0.289  -4.6343  -1.8491  -3.0162
 CY6  H13   H  HNH1  0   0.416  -4.8336  -0.7339   1.4924
 CY6  H14   H  HCH1  0   0.283  -4.4600   2.0590   0.5692
 CY6  H15   H  HCH1  0   0.234  -5.6535   1.0526   3.1861
 CY6  H161  H  HCH3  0   0.222  -5.4005   3.8817   2.0449
 CY6  H162  H  HCH3  0   0.238  -6.2336   3.4504   3.5352
 CY6  H163  H  HCH3  0   0.237  -4.4919   3.2595   3.4239
 CY6  H171  H  HCH3  0   0.233  -7.2072   0.6433   1.2789
 CY6  H172  H  HCH3  0   0.236  -7.7956   1.9520   2.2940
 CY6  H173  H  HCH3  0   0.219  -7.0180   2.3186   0.7556
 CY6  H201  H  HCH2  0   0.303  -1.5917   2.4666   1.3229
 CY6  H202  H  HCH2  0   0.267  -2.2567   1.4110   0.1022
 CY6  H21   H  HCH1  0   0.263  -0.5853   0.4346   2.4675
 CY6  H221  H  HCH2  0   0.248  -2.1182  -1.2647   1.5527
 CY6  H222  H  HCH2  0   0.235  -1.5455  -0.9618  -0.0712
 CY6  H23   H  H     0   0.223   0.0088  -2.2300   2.2690
 CY6  H251  H  HCH3  0   0.238  -0.2073  -1.6373  -1.4543
 CY6  H252  H  HCH3  0   0.235   1.5019  -2.0290  -1.5290
 CY6  H253  H  HCH3  0   0.232   0.3139  -3.3098  -1.6893
 CY6  H261  H  HCH3  0   0.234   1.6852  -3.7229   1.8215
 CY6  H262  H  HCH3  0   0.231   1.4284  -4.5918   0.3058
 CY6  H263  H  HCH3  0   0.238   2.6306  -3.3212   0.3817
 CY6  H31   H  HNH1  0   0.398   1.5364   0.6614   2.2840
 CY6  H32   H  HCH1  0   0.277   2.6743   1.9983  -0.0626
 CY6  H33   H  H     0   0.272   3.5050  -0.8433   0.7784
 CY6  H34   H  H     0   0.270   3.8253   0.8084  -1.7864
 CY6  H381  H  HCH2  0   0.235   4.8325  -3.0797  -3.5865
 CY6  H382  H  HCH2  0   0.236   6.4145  -2.5168  -3.0419
 CY6  H391  H  HCH3  0   0.240   6.3090  -2.6217  -5.5185
 CY6  H392  H  HCH3  0   0.237   4.9465  -1.5068  -5.5425
 CY6  H393  H  HCH3  0   0.236   6.5389  -0.9540  -4.9996
 CY6  H401  H  HCH2  0   0.259   3.2422   2.7178   2.2332
 CY6  H402  H  HCH2  0   0.251   3.8508   1.1144   2.6060
 CY6  H41   H  HCH1  0   0.288   5.5924   1.3981   0.7926
 CY6  H421  H  HCH2  0   0.245   5.4967   3.1849   3.2425
 CY6  H422  H  HCH2  0   0.258   6.5564   1.8056   2.9538
 CY6  H431  H  HCH2  0   0.252   7.4056   4.3922   2.4858
 CY6  H432  H  HCH2  0   0.237   7.9395   3.0773   1.4355
 CY6  H44   H  HNH1  0   0.396   6.5919   4.9319   0.1689

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
 CY6  C5   C6    single    1.478  0.020  1.478
 CY6  C5   H51   single    0.970  0.020  1.090
 CY6  C5   H52   single    0.970  0.020  1.090
 CY6  C5   H53   single    0.970  0.020  1.090
 CY6  C6   O7    aromatic  1.342  0.020  1.342
 CY6  C6   C10   aromatic  1.356  0.020  1.356
 CY6  O7   N8    aromatic  1.349  0.020  1.349
 CY6  N8   C9    aromatic  1.302  0.020  1.302
 CY6  C9   C10   aromatic  1.412  0.020  1.412
 CY6  C9   C11   single    1.489  0.020  1.489
 CY6  C10  H10   single    0.930  0.020  1.080
 CY6  C11  O12   double    1.218  0.020  1.218
 CY6  C11  N13   single    1.344  0.020  1.344
 CY6  N13  C14   single    1.451  0.020  1.451
 CY6  N13  H13   single    0.860  0.020  1.020
 CY6  C14  C15   single    1.528  0.020  1.528
 CY6  C14  C18   single    1.532  0.020  1.532
 CY6  C14  H14   single    0.970  0.020  1.090
 CY6  C15  C16   single    1.527  0.020  1.527
 CY6  C15  C17   single    1.525  0.020  1.525
 CY6  C15  H15   single    0.970  0.020  1.090
 CY6  C16  H161  single    0.970  0.020  1.090
 CY6  C16  H162  single    0.970  0.020  1.090
 CY6  C16  H163  single    0.970  0.020  1.090
 CY6  C17  H171  single    0.970  0.020  1.090
 CY6  C17  H172  single    0.970  0.020  1.090
 CY6  C17  H173  single    0.970  0.020  1.090
 CY6  C18  O19   double    1.208  0.020  1.208
 CY6  C18  C20   single    1.509  0.020  1.509
 CY6  C20  C21   single    1.529  0.020  1.529
 CY6  C20  H201  single    0.970  0.020  1.090
 CY6  C20  H202  single    0.970  0.020  1.090
 CY6  C21  C22   single    1.539  0.020  1.539
 CY6  C21  C29   single    1.519  0.020  1.519
 CY6  C21  H21   single    0.970  0.020  1.090
 CY6  C22  C23   single    1.496  0.020  1.496
 CY6  C22  H221  single    0.970  0.020  1.090
 CY6  C22  H222  single    0.970  0.020  1.090
 CY6  C23  C24   double    1.335  0.020  1.335
 CY6  C23  H23   single    0.930  0.020  1.080
 CY6  C24  C25   single    1.499  0.020  1.499
 CY6  C24  C26   single    1.501  0.020  1.501
 CY6  C25  H251  single    0.970  0.020  1.090
 CY6  C25  H252  single    0.970  0.020  1.090
 CY6  C25  H253  single    0.970  0.020  1.090
 CY6  C26  H261  single    0.970  0.020  1.090
 CY6  C26  H262  single    0.970  0.020  1.090
 CY6  C26  H263  single    0.970  0.020  1.090
 CY6  C29  O30   double    1.222  0.020  1.222
 CY6  C29  N31   single    1.344  0.020  1.344
 CY6  N31  C32   single    1.450  0.020  1.450
 CY6  N31  H31   single    0.860  0.020  1.020
 CY6  C32  C33   single    1.499  0.020  1.499
 CY6  C32  C40   single    1.533  0.020  1.533
 CY6  C32  H32   single    0.970  0.020  1.090
 CY6  C33  C34   double    1.330  0.020  1.330
 CY6  C33  H33   single    0.930  0.020  1.080
 CY6  C34  C35   single    1.474  0.020  1.474
 CY6  C34  H34   single    0.930  0.020  1.080
 CY6  C35  O36   double    1.210  0.020  1.210
 CY6  C35  O37   single    1.326  0.020  1.326
 CY6  O37  C38   single    1.435  0.020  1.435
 CY6  C38  C39   single    1.509  0.020  1.509
 CY6  C38  H381  single    0.970  0.020  1.090
 CY6  C38  H382  single    0.970  0.020  1.090
 CY6  C39  H391  single    0.970  0.020  1.090
 CY6  C39  H392  single    0.970  0.020  1.090
 CY6  C39  H393  single    0.970  0.020  1.090
 CY6  C40  C41   single    1.522  0.020  1.522
 CY6  C40  H401  single    0.970  0.020  1.090
 CY6  C40  H402  single    0.970  0.020  1.090
 CY6  C41  C42   single    1.530  0.020  1.530
 CY6  C41  C45   single    1.522  0.020  1.522
 CY6  C41  H41   single    0.970  0.020  1.090
 CY6  C42  C43   single    1.529  0.020  1.529
 CY6  C42  H421  single    0.970  0.020  1.090
 CY6  C42  H422  single    0.970  0.020  1.090
 CY6  C43  N44   single    1.448  0.020  1.448
 CY6  C43  H431  single    0.970  0.020  1.090
 CY6  C43  H432  single    0.970  0.020  1.090
 CY6  N44  C45   single    1.343  0.020  1.343
 CY6  N44  H44   single    0.860  0.020  1.020
 CY6  C45  O46   double    1.222  0.020  1.222

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
 CY6  H53   C5   H52   108.31  3.000
 CY6  H53   C5   H51   108.39  3.000
 CY6  H52   C5   H51   107.85  3.000
 CY6  H53   C5   C6    109.63  3.000
 CY6  H52   C5   C6    111.30  3.000
 CY6  H51   C5   C6    111.27  3.000
 CY6  C10   C6   O7    108.82  3.000
 CY6  C10   C6   C5    133.30  3.000
 CY6  O7    C6   C5    117.88  3.000
 CY6  N8    O7   C6    110.17  3.000
 CY6  C9    N8   O7    106.11  3.000
 CY6  C11   C9   C10   126.81  3.000
 CY6  C11   C9   N8    121.72  3.000
 CY6  C10   C9   N8    111.47  3.000
 CY6  H10   C10  C9    128.53  3.000
 CY6  H10   C10  C6    128.03  3.000
 CY6  C9    C10  C6    103.43  3.000
 CY6  N13   C11  O12   125.32  3.000
 CY6  N13   C11  C9    114.66  3.000
 CY6  O12   C11  C9    120.01  3.000
 CY6  H13   N13  C14   117.09  3.000
 CY6  H13   N13  C11   117.72  3.000
 CY6  C14   N13  C11   125.16  3.000
 CY6  H14   C14  C18   109.15  3.000
 CY6  H14   C14  C15   109.36  3.000
 CY6  C18   C14  C15   114.84  3.000
 CY6  H14   C14  N13   107.63  3.000
 CY6  C18   C14  N13   103.11  3.000
 CY6  C15   C14  N13   112.37  3.000
 CY6  H15   C15  C17   108.59  3.000
 CY6  H15   C15  C16   108.76  3.000
 CY6  C17   C15  C16   110.30  3.000
 CY6  H15   C15  C14   108.44  3.000
 CY6  C17   C15  C14   110.66  3.000
 CY6  C16   C15  C14   110.03  3.000
 CY6  H163  C16  H162  107.29  3.000
 CY6  H163  C16  H161  107.96  3.000
 CY6  H162  C16  H161  107.58  3.000
 CY6  H163  C16  C15   112.62  3.000
 CY6  H162  C16  C15   110.40  3.000
 CY6  H161  C16  C15   110.77  3.000
 CY6  H173  C17  H172  107.63  3.000
 CY6  H173  C17  H171  107.97  3.000
 CY6  H172  C17  H171  107.44  3.000
 CY6  H173  C17  C15   111.04  3.000
 CY6  H172  C17  C15   110.21  3.000
 CY6  H171  C17  C15   112.36  3.000
 CY6  C20   C18  O19   122.39  3.000
 CY6  C20   C18  C14   115.89  3.000
 CY6  O19   C18  C14   121.64  3.000
 CY6  H202  C20  H201  105.85  3.000
 CY6  H202  C20  C21   110.55  3.000
 CY6  H201  C20  C21   110.45  3.000
 CY6  H202  C20  C18   110.69  3.000
 CY6  H201  C20  C18   105.30  3.000
 CY6  C21   C20  C18   113.60  3.000
 CY6  H21   C21  C29   109.78  3.000
 CY6  H21   C21  C22   108.80  3.000
 CY6  C29   C21  C22   109.09  3.000
 CY6  H21   C21  C20   108.75  3.000
 CY6  C29   C21  C20   109.30  3.000
 CY6  C22   C21  C20   111.11  3.000
 CY6  H222  C22  H221  106.24  3.000
 CY6  H222  C22  C23   111.91  3.000
 CY6  H221  C22  C23   108.42  3.000
 CY6  H222  C22  C21   109.05  3.000
 CY6  H221  C22  C21   108.29  3.000
 CY6  C23   C22  C21   112.66  3.000
 CY6  H23   C23  C24   117.58  3.000
 CY6  H23   C23  C22   114.72  3.000
 CY6  C24   C23  C22   127.70  3.000
 CY6  C26   C24  C25   114.39  3.000
 CY6  C26   C24  C23   120.80  3.000
 CY6  C25   C24  C23   124.81  3.000
 CY6  H253  C25  H252  106.79  3.000
 CY6  H253  C25  H251  108.36  3.000
 CY6  H252  C25  H251  107.28  3.000
 CY6  H253  C25  C24   110.73  3.000
 CY6  H252  C25  C24   109.72  3.000
 CY6  H251  C25  C24   113.68  3.000
 CY6  H263  C26  H262  106.45  3.000
 CY6  H263  C26  H261  108.29  3.000
 CY6  H262  C26  H261  107.96  3.000
 CY6  H263  C26  C24   110.92  3.000
 CY6  H262  C26  C24   110.81  3.000
 CY6  H261  C26  C24   112.19  3.000
 CY6  N31   C29  O30   122.98  3.000
 CY6  N31   C29  C21   115.36  3.000
 CY6  O30   C29  C21   121.65  3.000
 CY6  H31   N31  C32   117.83  3.000
 CY6  H31   N31  C29   118.45  3.000
 CY6  C32   N31  C29   123.05  3.000
 CY6  H32   C32  C40   109.15  3.000
 CY6  H32   C32  C33   109.56  3.000
 CY6  C40   C32  C33   111.12  3.000
 CY6  H32   C32  N31   108.23  3.000
 CY6  C40   C32  N31   108.41  3.000
 CY6  C33   C32  N31   110.31  3.000
 CY6  H33   C33  C34   120.27  3.000
 CY6  H33   C33  C32   116.09  3.000
 CY6  C34   C33  C32   123.63  3.000
 CY6  H34   C34  C35   117.77  3.000
 CY6  H34   C34  C33   120.65  3.000
 CY6  C35   C34  C33   121.58  3.000
 CY6  O37   C35  O36   123.53  3.000
 CY6  O37   C35  C34   111.08  3.000
 CY6  O36   C35  C34   125.40  3.000
 CY6  C38   O37  C35   118.06  3.000
 CY6  H382  C38  H381  107.87  3.000
 CY6  H382  C38  C39   110.93  3.000
 CY6  H381  C38  C39   110.91  3.000
 CY6  H382  C38  O37   109.70  3.000
 CY6  H381  C38  O37   109.63  3.000
 CY6  C39   C38  O37   107.79  3.000
 CY6  H393  C39  H392  108.67  3.000
 CY6  H393  C39  H391  107.87  3.000
 CY6  H392  C39  H391  107.77  3.000
 CY6  H393  C39  C38   111.64  3.000
 CY6  H392  C39  C38   111.61  3.000
 CY6  H391  C39  C38   109.14  3.000
 CY6  H402  C40  H401  106.62  3.000
 CY6  H402  C40  C41   107.82  3.000
 CY6  H401  C40  C41   109.69  3.000
 CY6  H402  C40  C32   108.63  3.000
 CY6  H401  C40  C32   108.35  3.000
 CY6  C41   C40  C32   115.37  3.000
 CY6  H41   C41  C45   106.03  3.000
 CY6  H41   C41  C42   108.97  3.000
 CY6  C45   C41  C42   103.11  3.000
 CY6  H41   C41  C40   109.55  3.000
 CY6  C45   C41  C40   115.25  3.000
 CY6  C42   C41  C40   113.46  3.000
 CY6  H422  C42  H421  107.88  3.000
 CY6  H422  C42  C43   112.55  3.000
 CY6  H421  C42  C43   109.82  3.000
 CY6  H422  C42  C41   112.88  3.000
 CY6  H421  C42  C41   109.77  3.000
 CY6  C43   C42  C41   103.89  3.000
 CY6  H432  C43  H431  107.92  3.000
 CY6  H432  C43  N44   111.17  3.000
 CY6  H431  C43  N44   111.10  3.000
 CY6  H432  C43  C42   111.74  3.000
 CY6  H431  C43  C42   112.85  3.000
 CY6  N44   C43  C42   102.06  3.000
 CY6  H44   N44  C45   121.90  3.000
 CY6  H44   N44  C43   122.51  3.000
 CY6  C45   N44  C43   114.78  3.000
 CY6  O46   C45  N44   125.75  3.000
 CY6  O46   C45  C41   126.85  3.000
 CY6  N44   C45  C41   107.39  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
 CY6  CONST_01  C9    N8   O7   C6      0.00   0.0  0
 CY6  CONST_02  N8    C9   C10  C6      0.00   0.0  0
 CY6  CONST_03  C9    C10  C6   O7      0.00   0.0  0
 CY6  CONST_04  C10   C9   N8   O7      0.00   0.0  0
 CY6  CONST_05  C10   C6   O7   N8      0.00   0.0  0
 CY6  CONST_06  C43   N44  C45  C41     0.00   0.0  0
 CY6  CONST_07  N8    O7   C6   C5    180.00   0.0  0
 CY6  CONST_08  C9    C10  C6   C5    180.00   0.0  0
 CY6  CONST_09  C11   C9   C10  C6    180.00   0.0  0
 CY6  CONST_10  C11   C9   N8   O7    180.00   0.0  0
 CY6  CONST_11  O46   C45  N44  C43   180.00   0.0  0
 CY6  CONST_12  H10   C10  C6   O7    180.00   0.0  0
 CY6  CONST_13  H44   N44  C45  C41   180.00   0.0  0
 CY6  CONST_14  C14   N13  C11  C9    180.00   0.0  0
 CY6  CONST_15  H13   N13  C11  C9      0.00   0.0  0
 CY6  CONST_16  C14   N13  C11  O12     0.00   0.0  0
 CY6  CONST_17  C32   N31  C29  C21   180.00   0.0  0
 CY6  CONST_18  C32   N31  C29  O30     0.00   0.0  0
 CY6  CONST_19  H31   N31  C29  C21     0.00   0.0  0
 CY6  Var_01    N44   C43  C42  C41    28.27  30.0  1
 CY6  Var_02    C45   N44  C43  C42   -19.53  30.0  1
 CY6  Var_03    O12   C11  C9   N8    178.81  30.0  2
 CY6  Var_04    H51   C5   C6   O7    -59.72  30.0  2
 CY6  Var_05    C25   C24  C23  C22     0.57   0.0  2
 CY6  Var_06    C35   C34  C33  C32   177.91   0.0  2
 CY6  Var_07    C21   C20  C18  C14  -136.37  30.0  3
 CY6  Var_08    C24   C23  C22  C21  -107.60  30.0  3
 CY6  Var_09    O36   C35  C34  C33    -0.58  30.0  2
 CY6  Var_10    C39   C38  O37  C35  -179.63  30.0  3
 CY6  Var_11    H161  C16  C15  C14    60.85  30.0  3
 CY6  Var_12    H171  C17  C15  C14    61.07  30.0  3
 CY6  Var_13    H251  C25  C24  C23     0.69  30.0  3
 CY6  Var_14    H261  C26  C24  C23    -1.75  30.0  3
 CY6  Var_15    H391  C39  C38  O37  -179.46  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
 CY6  chir_01  C14  N13  C15  C18  negativ
 CY6  chir_02  C21  C20  C22  C29  negativ
 CY6  chir_03  C32  N31  C33  C40  positiv
 CY6  chir_04  C41  C40  C42  C45  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
 CY6  plan-1  C5   0.020
 CY6  plan-1  C6   0.020
 CY6  plan-1  O7   0.020
 CY6  plan-1  N8   0.020
 CY6  plan-1  C9   0.020
 CY6  plan-1  C10  0.020
 CY6  plan-1  C11  0.020
 CY6  plan-1  H10  0.020
 CY6  plan-2  C22  0.020
 CY6  plan-2  C23  0.020
 CY6  plan-2  C24  0.020
 CY6  plan-2  C25  0.020
 CY6  plan-2  C26  0.020
 CY6  plan-2  H23  0.020
 CY6  plan-3  C32  0.020
 CY6  plan-3  C33  0.020
 CY6  plan-3  C34  0.020
 CY6  plan-3  C35  0.020
 CY6  plan-3  H33  0.020
 CY6  plan-3  H34  0.020
 CY6  plan-4  C34  0.020
 CY6  plan-4  C35  0.020
 CY6  plan-4  O36  0.020
 CY6  plan-4  O37  0.020
 CY6  plan-5  C9   0.020
 CY6  plan-5  C11  0.020
 CY6  plan-5  O12  0.020
 CY6  plan-5  N13  0.020
 CY6  plan-5  C14  0.020
 CY6  plan-5  H13  0.020
 CY6  plan-6  C21  0.020
 CY6  plan-6  C29  0.020
 CY6  plan-6  O30  0.020
 CY6  plan-6  N31  0.020
 CY6  plan-6  C32  0.020
 CY6  plan-6  H31  0.020
 CY6  plan-7  C14  0.020
 CY6  plan-7  C18  0.020
 CY6  plan-7  O19  0.020
 CY6  plan-7  C20  0.020
 CY6  plan-8  C41  0.020
 CY6  plan-8  C43  0.020
 CY6  plan-8  N44  0.020
 CY6  plan-8  C45  0.020
 CY6  plan-8  O46  0.020
 CY6  plan-8  H44  0.020

