# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:20:39 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: S-{(1S)-3-{[(4Z)-4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino}-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl]amino}-1-[(dimethylamino)methyl]-3-oxopropyl}-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc2NC=C(C#N)C(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C[C@@H](CN(C)C)SC[C@H](N)C(O)=O
#
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
 CY7  CY7  S-{(1S)-3-{[(4Z)-4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]imino}-3-cyano-7-ethoxy-1,4-dihydroquinolin-6-yl]amino}-1-[(dimethylamino)methyl]-3-oxopropyl}-L-cysteine  ligand  82  47  .  2022-07-24  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_CY7
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
 CY7  CAN   C   CR16   0  -0.334   -8.4470  -1.9029  -0.9484
 CY7  CAL   C   CR16   0  -0.148   -9.7000  -2.4521  -1.1809
 CY7  CAK   C   CR16   0  -0.326  -10.5120  -2.7671  -0.1037
 CY7  CAM   C   CR16   0  -0.076  -10.0274  -2.5135   1.1712
 CY7  NAZ   N   N      0  -0.427   -8.8324  -1.9897   1.4047
 CY7  CBK   C   CR6    0   0.189   -8.0559  -1.6901   0.3677
 CY7  CAV   C   CH2    0  -0.203   -6.7264  -1.0994   0.7477
 CY7  OBE   O   O2     0  -0.470   -5.9818  -0.8553  -0.4200
 CY7  CBN   C   CR6    0   0.472   -4.7710  -0.2808  -0.3104
 CY7  CBJ   C   CR6    0  -0.155   -4.0946  -0.0020  -1.5002
 CY7  CAR   C   CR16   0  -0.243   -2.8462   0.5859  -1.5042
 CY7  CLA   CL  CL     0  -0.116   -4.8539  -0.4075  -3.0027
 CY7  CAP   C   CR16   0  -0.379   -4.1417   0.0387   0.8868
 CY7  CAO   C   CR16   0  -0.262   -2.8906   0.6364   0.8899
 CY7  CBI   C   CR6    0   0.163   -2.2360   0.9409  -0.3003
 CY7  NBC   N   N      0  -0.485   -0.9670   1.5126  -0.2985
 CY7  CBP   C   C      0   0.311   -0.7852   2.7646  -0.0893
 CY7  CBR   C   CR6    0  -0.041    0.5955   3.2582  -0.0009
 CY7  CAS   C   CR16   0  -0.363    1.6734   2.3789  -0.1624
 CY7  CBL   C   C      0  -0.171   -1.7992   3.8010   0.0671
 CY7  CAJ   C   CSP    0   0.027   -3.1935   3.5775  -0.0810
 CY7  NAD   N   NS     0  -0.257   -4.3390   3.5051  -0.2085
 CY7  CAQ   C   C1     0   0.049   -1.4368   5.1000   0.3206
 CY7  NBA   N   NH1    0  -0.704   -0.1707   5.4809   0.4320
 CY7  CBQ   C   CR6    0   0.403    0.8727   4.5955   0.2704
 CY7  CAT   C   CR16   0  -0.475    2.1854   5.0561   0.3862
 CY7  CBO   C   CR6    0   0.363    3.2344   4.1777   0.2110
 CY7  OBD   O   O2     0  -0.468    4.5238   4.5122   0.2972
 CY7  CAU   C   CH2    0  -0.196    4.8813   5.8514   0.6363
 CY7  CAA   C   CH3    0  -0.681    6.3857   5.9278   0.7139
 CY7  CBM   C   CR6    0   0.297    2.9767   2.8117  -0.0744
 CY7  NBB   N   NH1    0  -0.733    4.0841   1.9723  -0.2239
 CY7  CBH   C   C      0   0.556    4.1709   0.8682  -1.0078
 CY7  OAG   O   O      0  -0.468    3.2481   0.4420  -1.6778
 CY7  CAX   C   CH2    0  -0.567    5.5297   0.2032  -1.0117
 CY7  CBT   C   CH1    0  -0.391    5.4169  -1.2792  -0.6676
 CY7  CAY   C   CH2    0  -0.220    6.7602  -1.9707  -0.8630
 CY7  NBU   N   NT     0  -0.397    6.7348  -3.3868  -0.5732
 CY7  CAB   C   CH3    0  -0.526    6.0505  -4.1518  -1.5926
 CY7  CAC   C   CH3    0  -0.520    8.0667  -3.9058  -0.3503
 CY7  SG    S   S2     0  -0.015    4.8144  -1.4096   1.0488
 CY7  CB    C   CH2    0  -0.532    3.8269  -2.9335   0.9834
 CY7  CA    C   CH1    0  -0.213    2.7960  -2.9306   2.1045
 CY7  C     C   C      0   0.391    1.9407  -4.2220   1.9956
 CY7  O     O   O      0  -0.601    1.9744  -5.0201   2.9505
 CY7  N     N   NH2    0  -0.782    3.4586  -2.7068   3.3769
 CY7  OXT   O   OC    -1  -0.620    1.2927  -4.3509   0.9361
 CY7  HAN   H   HCR6   0   0.267   -7.7971  -1.6504  -1.7739
 CY7  HAL   H   HCR6   0   0.275  -10.0352  -2.6304  -2.1942
 CY7  HAK   H   HCR6   0   0.270  -11.4935  -3.1987  -0.2422
 CY7  HAM   H   HCR6   0   0.264  -10.6314  -2.7439   2.0418
 CY7  HAV1  H   HCH2   0   0.253   -6.8927  -0.1727   1.3102
 CY7  HAV2  H   HCH2   0   0.253   -6.2028  -1.7951   1.4145
 CY7  HAP   H   HCR6   0   0.288   -4.6170  -0.1692   1.8359
 CY7  HAR   H   HCR6   0   0.272   -2.3487   0.7916  -2.4429
 CY7  HAO   H   HCR6   0   0.263   -2.4237   0.8805   1.8356
 CY7  HAS   H   HCR6   0   0.280    1.4539   1.3404  -0.3500
 CY7  HAQ   H   H      0   0.339   -2.1754   5.8801   0.4370
 CY7  HBA   H   HNH1   0   0.440    0.0308   6.4513   0.6220
 CY7  HAT   H   HCR6   0   0.310    2.3558   6.1025   0.6007
 CY7  HAU1  H   HCH2   0   0.236    4.4974   6.5381  -0.1241
 CY7  HAU2  H   HCH2   0   0.237    4.4278   6.1220   1.5946
 CY7  HAA1  H   HCH3   0   0.239    6.7793   5.2645   1.4838
 CY7  HAA2  H   HCH3   0   0.239    6.8482   5.6724  -0.2393
 CY7  HAA3  H   HCH3   0   0.242    6.6782   6.9461   0.9667
 CY7  HBB   H   HNH1   0   0.410    4.9280   2.2676   0.2418
 CY7  HAX1  H   HCH2   0   0.287    5.9438   0.3084  -2.0194
 CY7  HAX2  H   HCH2   0   0.262    6.2301   0.6979  -0.3337
 CY7  HBT   H   HCH1   0   0.274    4.6586  -1.7202  -1.3190
 CY7  HAY1  H   HCH2   0   0.198    7.1102  -1.7707  -1.8928
 CY7  HAY2  H   HCH2   0   0.232    7.4840  -1.4967  -0.1947
 CY7  HAB1  H   HCH3   0   0.196    6.5391  -4.0925  -2.5784
 CY7  HAB2  H   HCH3   0   0.234    6.0140  -5.2028  -1.3029
 CY7  HAB3  H   HCH3   0   0.232    5.0204  -3.8169  -1.7132
 CY7  HAC1  H   HCH3   0   0.233    8.5471  -3.3696   0.4694
 CY7  HAC2  H   HCH3   0   0.231    8.0131  -4.9595  -0.0721
 CY7  HAC3  H   HCH3   0   0.190    8.7217  -3.8286  -1.2323
 CY7  HBC1  H   HCH2   0   0.257    3.3229  -2.9816   0.0189
 CY7  HBC2  H   HCH2   0   0.252    4.4923  -3.7962   1.0580
 CY7  HA    H   HCH1   0   0.225    2.1283  -2.0790   1.9311
 CY7  HN1   H   HNH2   0   0.340    2.7558  -2.5748   4.0939
 CY7  HN2   H   HNH2   0   0.327    3.9379  -3.5591   3.6449

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
 CY7  CAN  CAL   aromatic  1.388  0.020  1.388
 CY7  CAN  CBK   aromatic  1.389  0.020  1.389
 CY7  CAN  HAN   single    0.930  0.020  1.080
 CY7  CAL  CAK   aromatic  1.385  0.020  1.385
 CY7  CAL  HAL   single    0.930  0.020  1.080
 CY7  CAK  CAM   aromatic  1.387  0.020  1.387
 CY7  CAK  HAK   single    0.930  0.020  1.080
 CY7  CAM  NAZ   aromatic  1.326  0.020  1.326
 CY7  CAM  HAM   single    0.930  0.020  1.080
 CY7  NAZ  CBK   aromatic  1.330  0.020  1.330
 CY7  CBK  CAV   single    1.504  0.020  1.504
 CY7  CAV  OBE   single    1.406  0.020  1.406
 CY7  CAV  HAV1  single    0.970  0.020  1.090
 CY7  CAV  HAV2  single    0.970  0.020  1.090
 CY7  OBE  CBN   single    1.345  0.020  1.345
 CY7  CBN  CBJ   aromatic  1.397  0.020  1.397
 CY7  CBN  CAP   aromatic  1.390  0.020  1.390
 CY7  CBJ  CAR   aromatic  1.380  0.020  1.380
 CY7  CBJ  CLA   single    1.732  0.020  1.732
 CY7  CAR  CBI   aromatic  1.396  0.020  1.396
 CY7  CAR  HAR   single    0.930  0.020  1.080
 CY7  CAP  CAO   aromatic  1.387  0.020  1.387
 CY7  CAP  HAP   single    0.930  0.020  1.080
 CY7  CAO  CBI   aromatic  1.392  0.020  1.392
 CY7  CAO  HAO   single    0.930  0.020  1.080
 CY7  CBI  NBC   single    1.392  0.020  1.392
 CY7  NBC  CBP   double    1.282  0.020  1.282
 CY7  CBP  CBR   single    1.469  0.020  1.469
 CY7  CBP  CBL   single    1.458  0.020  1.458
 CY7  CBR  CAS   aromatic  1.400  0.020  1.400
 CY7  CBR  CBQ   aromatic  1.392  0.020  1.392
 CY7  CAS  CBM   aromatic  1.376  0.020  1.376
 CY7  CAS  HAS   single    0.930  0.020  1.080
 CY7  CBL  CAJ   single    1.420  0.020  1.420
 CY7  CBL  CAQ   double    1.372  0.020  1.372
 CY7  CAJ  NAD   triple    1.155  0.020  1.155
 CY7  CAQ  NBA   single    1.327  0.020  1.327
 CY7  CAQ  HAQ   single    0.930  0.020  1.080
 CY7  NBA  CBQ   single    1.378  0.020  1.378
 CY7  NBA  HBA   single    0.860  0.020  1.020
 CY7  CBQ  CAT   aromatic  1.396  0.020  1.396
 CY7  CAT  CBO   aromatic  1.379  0.020  1.379
 CY7  CAT  HAT   single    0.930  0.020  1.080
 CY7  CBO  OBD   single    1.335  0.020  1.335
 CY7  CBO  CBM   aromatic  1.419  0.020  1.419
 CY7  OBD  CAU   single    1.427  0.020  1.427
 CY7  CAU  CAA   single    1.508  0.020  1.508
 CY7  CAU  HAU1  single    0.970  0.020  1.090
 CY7  CAU  HAU2  single    0.970  0.020  1.090
 CY7  CAA  HAA1  single    0.970  0.020  1.090
 CY7  CAA  HAA2  single    0.970  0.020  1.090
 CY7  CAA  HAA3  single    0.970  0.020  1.090
 CY7  CBM  NBB   single    1.398  0.020  1.398
 CY7  NBB  CBH   single    1.357  0.020  1.357
 CY7  NBB  HBB   single    0.860  0.020  1.020
 CY7  CBH  OAG   double    1.217  0.020  1.217
 CY7  CBH  CAX   single    1.513  0.020  1.513
 CY7  CAX  CBT   single    1.526  0.020  1.526
 CY7  CAX  HAX1  single    0.970  0.020  1.090
 CY7  CAX  HAX2  single    0.970  0.020  1.090
 CY7  CBT  CAY   single    1.524  0.020  1.524
 CY7  CBT  SG    single    1.824  0.020  1.824
 CY7  CBT  HBT   single    0.970  0.020  1.090
 CY7  CAY  NBU   single    1.446  0.020  1.446
 CY7  CAY  HAY1  single    0.970  0.020  1.090
 CY7  CAY  HAY2  single    0.970  0.020  1.090
 CY7  NBU  CAB   single    1.447  0.020  1.447
 CY7  NBU  CAC   single    1.447  0.020  1.447
 CY7  CAB  HAB1  single    0.970  0.020  1.090
 CY7  CAB  HAB2  single    0.970  0.020  1.090
 CY7  CAB  HAB3  single    0.970  0.020  1.090
 CY7  CAC  HAC1  single    0.970  0.020  1.090
 CY7  CAC  HAC2  single    0.970  0.020  1.090
 CY7  CAC  HAC3  single    0.970  0.020  1.090
 CY7  SG   CB    single    1.817  0.020  1.817
 CY7  CB   CA    single    1.523  0.020  1.523
 CY7  CB   HBC1  single    0.970  0.020  1.090
 CY7  CB   HBC2  single    0.970  0.020  1.090
 CY7  CA   C     single    1.553  0.020  1.553
 CY7  CA   N     single    1.452  0.020  1.452
 CY7  CA   HA    single    0.970  0.020  1.090
 CY7  C    O     deloc     1.245  0.020  1.245
 CY7  C    OXT   deloc     1.249  0.020  1.249
 CY7  N    HN1   single    0.890  0.020  1.040
 CY7  N    HN2   single    0.890  0.020  1.040

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
 CY7  HAN   CAN  CBK   121.24  3.000
 CY7  HAN   CAN  CAL   120.50  3.000
 CY7  CBK   CAN  CAL   118.26  3.000
 CY7  HAL   CAL  CAK   120.61  3.000
 CY7  HAL   CAL  CAN   120.12  3.000
 CY7  CAK   CAL  CAN   119.27  3.000
 CY7  HAK   CAK  CAM   120.52  3.000
 CY7  HAK   CAK  CAL   121.56  3.000
 CY7  CAM   CAK  CAL   117.93  3.000
 CY7  HAM   CAM  NAZ   116.40  3.000
 CY7  HAM   CAM  CAK   120.30  3.000
 CY7  NAZ   CAM  CAK   123.30  3.000
 CY7  CBK   NAZ  CAM   118.56  3.000
 CY7  CAV   CBK  NAZ   114.07  3.000
 CY7  CAV   CBK  CAN   123.26  3.000
 CY7  NAZ   CBK  CAN   122.68  3.000
 CY7  HAV2  CAV  HAV1  107.25  3.000
 CY7  HAV2  CAV  OBE   111.24  3.000
 CY7  HAV1  CAV  OBE   111.07  3.000
 CY7  HAV2  CAV  CBK   109.06  3.000
 CY7  HAV1  CAV  CBK   109.11  3.000
 CY7  OBE   CAV  CBK   109.06  3.000
 CY7  CBN   OBE  CAV   118.90  3.000
 CY7  CAP   CBN  CBJ   117.94  3.000
 CY7  CAP   CBN  OBE   125.18  3.000
 CY7  CBJ   CBN  OBE   116.87  3.000
 CY7  CLA   CBJ  CAR   119.60  3.000
 CY7  CLA   CBJ  CBN   118.69  3.000
 CY7  CAR   CBJ  CBN   121.71  3.000
 CY7  HAR   CAR  CBI   119.93  3.000
 CY7  HAR   CAR  CBJ   119.96  3.000
 CY7  CBI   CAR  CBJ   120.10  3.000
 CY7  HAP   CAP  CAO   118.51  3.000
 CY7  HAP   CAP  CBN   120.85  3.000
 CY7  CAO   CAP  CBN   120.64  3.000
 CY7  HAO   CAO  CBI   119.65  3.000
 CY7  HAO   CAO  CAP   119.24  3.000
 CY7  CBI   CAO  CAP   121.11  3.000
 CY7  NBC   CBI  CAO   121.16  3.000
 CY7  NBC   CBI  CAR   120.28  3.000
 CY7  CAO   CBI  CAR   118.44  3.000
 CY7  CBP   NBC  CBI   122.04  3.000
 CY7  CBL   CBP  CBR   114.10  3.000
 CY7  CBL   CBP  NBC   127.79  3.000
 CY7  CBR   CBP  NBC   118.11  3.000
 CY7  CBQ   CBR  CAS   118.18  3.000
 CY7  CBQ   CBR  CBP   121.44  3.000
 CY7  CAS   CBR  CBP   120.37  3.000
 CY7  HAS   CAS  CBM   120.47  3.000
 CY7  HAS   CAS  CBR   117.92  3.000
 CY7  CBM   CAS  CBR   121.61  3.000
 CY7  CAQ   CBL  CAJ   115.32  3.000
 CY7  CAQ   CBL  CBP   120.59  3.000
 CY7  CAJ   CBL  CBP   124.04  3.000
 CY7  NAD   CAJ  CBL   180.00  3.000
 CY7  HAQ   CAQ  NBA   115.84  3.000
 CY7  HAQ   CAQ  CBL   121.52  3.000
 CY7  NBA   CAQ  CBL   122.63  3.000
 CY7  HBA   NBA  CBQ   119.26  3.000
 CY7  HBA   NBA  CAQ   118.84  3.000
 CY7  CBQ   NBA  CAQ   121.89  3.000
 CY7  CAT   CBQ  NBA   119.36  3.000
 CY7  CAT   CBQ  CBR   121.35  3.000
 CY7  NBA   CBQ  CBR   119.29  3.000
 CY7  HAT   CAT  CBO   121.43  3.000
 CY7  HAT   CAT  CBQ   118.94  3.000
 CY7  CBO   CAT  CBQ   119.64  3.000
 CY7  CBM   CBO  OBD   115.44  3.000
 CY7  CBM   CBO  CAT   120.03  3.000
 CY7  OBD   CBO  CAT   124.53  3.000
 CY7  CAU   OBD  CBO   119.50  3.000
 CY7  HAU2  CAU  HAU1  107.94  3.000
 CY7  HAU2  CAU  CAA   110.84  3.000
 CY7  HAU1  CAU  CAA   110.73  3.000
 CY7  HAU2  CAU  OBD   109.66  3.000
 CY7  HAU1  CAU  OBD   109.63  3.000
 CY7  CAA   CAU  OBD   108.03  3.000
 CY7  HAA3  CAA  HAA2  107.95  3.000
 CY7  HAA3  CAA  HAA1  107.94  3.000
 CY7  HAA2  CAA  HAA1  108.79  3.000
 CY7  HAA3  CAA  CAU   109.09  3.000
 CY7  HAA2  CAA  CAU   111.49  3.000
 CY7  HAA1  CAA  CAU   111.45  3.000
 CY7  NBB   CBM  CBO   117.12  3.000
 CY7  NBB   CBM  CAS   123.69  3.000
 CY7  CBO   CBM  CAS   119.18  3.000
 CY7  HBB   NBB  CBH   116.85  3.000
 CY7  HBB   NBB  CBM   115.97  3.000
 CY7  CBH   NBB  CBM   126.96  3.000
 CY7  CAX   CBH  OAG   121.70  3.000
 CY7  CAX   CBH  NBB   114.62  3.000
 CY7  OAG   CBH  NBB   123.66  3.000
 CY7  HAX2  CAX  HAX1  106.57  3.000
 CY7  HAX2  CAX  CBT   110.31  3.000
 CY7  HAX1  CAX  CBT   109.21  3.000
 CY7  HAX2  CAX  CBH   112.02  3.000
 CY7  HAX1  CAX  CBH   107.45  3.000
 CY7  CBT   CAX  CBH   111.10  3.000
 CY7  HBT   CBT  SG    107.63  3.000
 CY7  HBT   CBT  CAY   110.63  3.000
 CY7  SG    CBT  CAY   112.31  3.000
 CY7  HBT   CBT  CAX   108.00  3.000
 CY7  SG    CBT  CAX   107.83  3.000
 CY7  CAY   CBT  CAX   110.29  3.000
 CY7  HAY2  CAY  HAY1  106.34  3.000
 CY7  HAY2  CAY  NBU   108.29  3.000
 CY7  HAY1  CAY  NBU   111.68  3.000
 CY7  HAY2  CAY  CBT   107.97  3.000
 CY7  HAY1  CAY  CBT   108.44  3.000
 CY7  NBU   CAY  CBT   113.79  3.000
 CY7  CAC   NBU  CAB   110.75  3.000
 CY7  CAC   NBU  CAY   111.47  3.000
 CY7  CAB   NBU  CAY   112.65  3.000
 CY7  HAB3  CAB  HAB2  107.09  3.000
 CY7  HAB3  CAB  HAB1  107.67  3.000
 CY7  HAB2  CAB  HAB1  107.72  3.000
 CY7  HAB3  CAB  NBU   111.26  3.000
 CY7  HAB2  CAB  NBU   109.77  3.000
 CY7  HAB1  CAB  NBU   113.09  3.000
 CY7  HAC3  CAC  HAC2  107.53  3.000
 CY7  HAC3  CAC  HAC1  107.78  3.000
 CY7  HAC2  CAC  HAC1  107.74  3.000
 CY7  HAC3  CAC  NBU   113.52  3.000
 CY7  HAC2  CAC  NBU   109.91  3.000
 CY7  HAC1  CAC  NBU   110.17  3.000
 CY7  CB    SG   CBT   101.87  3.000
 CY7  HBC2  CB   HBC1  107.91  3.000
 CY7  HBC2  CB   CA    111.33  3.000
 CY7  HBC1  CB   CA    109.80  3.000
 CY7  HBC2  CB   SG    109.20  3.000
 CY7  HBC1  CB   SG    108.68  3.000
 CY7  CA    CB   SG    109.86  3.000
 CY7  HA    CA   N     107.28  3.000
 CY7  HA    CA   C     107.43  3.000
 CY7  N     CA   C     116.17  3.000
 CY7  HA    CA   CB    107.30  3.000
 CY7  N     CA   CB    109.66  3.000
 CY7  C     CA   CB    108.64  3.000
 CY7  OXT   C    O     126.78  3.000
 CY7  OXT   C    CA    115.55  3.000
 CY7  O     C    CA    117.68  3.000
 CY7  HN2   N    HN1   104.51  3.000
 CY7  HN2   N    CA    108.53  3.000
 CY7  HN1   N    CA    108.90  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
 CY7  CONST_01  CAM   CAK  CAL  CAN     0.00   0.0  0
 CY7  CONST_02  CAM   NAZ  CBK  CAN     0.00   0.0  0
 CY7  CONST_03  NAZ   CBK  CAN  CAL     0.00   0.0  0
 CY7  CONST_04  NAZ   CAM  CAK  CAL     0.00   0.0  0
 CY7  CONST_05  CBK   CAN  CAL  CAK     0.00   0.0  0
 CY7  CONST_06  CBK   NAZ  CAM  CAK     0.00   0.0  0
 CY7  CONST_07  CBI   CAR  CBJ  CBN     0.00   0.0  0
 CY7  CONST_08  CBI   CAO  CAP  CBN     0.00   0.0  0
 CY7  CONST_09  CAO   CAP  CBN  CBJ     0.00   0.0  0
 CY7  CONST_10  CAO   CBI  CAR  CBJ     0.00   0.0  0
 CY7  CONST_11  CAP   CBN  CBJ  CAR     0.00   0.0  0
 CY7  CONST_12  CAP   CAO  CBI  CAR     0.00   0.0  0
 CY7  CONST_13  CBO   CBM  CAS  CBR     0.00   0.0  0
 CY7  CONST_14  CBO   CAT  CBQ  CBR     0.00   0.0  0
 CY7  CONST_15  CAT   CBQ  CBR  CAS     0.00   0.0  0
 CY7  CONST_16  CAT   CBO  CBM  CAS     0.00   0.0  0
 CY7  CONST_17  CBM   CAS  CBR  CBQ     0.00   0.0  0
 CY7  CONST_18  CBM   CBO  CAT  CBQ     0.00   0.0  0
 CY7  CONST_19  CAV   CBK  CAN  CAL   180.00   0.0  0
 CY7  CONST_20  CAV   CBK  NAZ  CAM   180.00   0.0  0
 CY7  CONST_21  CAR   CBJ  CBN  OBE   180.00   0.0  0
 CY7  CONST_22  CAO   CAP  CBN  OBE   180.00   0.0  0
 CY7  CONST_23  NBC   CBI  CAR  CBJ   180.00   0.0  0
 CY7  CONST_24  CAP   CBN  CBJ  CLA   180.00   0.0  0
 CY7  CONST_25  CBI   CAR  CBJ  CLA   180.00   0.0  0
 CY7  CONST_26  NBC   CBI  CAO  CAP   180.00   0.0  0
 CY7  CONST_27  NBB   CBM  CAS  CBR   180.00   0.0  0
 CY7  CONST_28  OBD   CBO  CBM  CAS   180.00   0.0  0
 CY7  CONST_29  OBD   CBO  CAT  CBQ   180.00   0.0  0
 CY7  CONST_30  NBB   CBM  CBO  CAT   180.00   0.0  0
 CY7  CONST_31  HAK   CAK  CAL  CAN   180.00   0.0  0
 CY7  CONST_32  HAM   CAM  CAK  CAL   180.00   0.0  0
 CY7  CONST_33  HAN   CAN  CAL  CAK   180.00   0.0  0
 CY7  CONST_34  HAL   CAL  CAK  CAM   180.00   0.0  0
 CY7  CONST_35  HAR   CAR  CBJ  CBN   180.00   0.0  0
 CY7  CONST_36  HAO   CAO  CAP  CBN   180.00   0.0  0
 CY7  CONST_37  HAP   CAP  CBN  CBJ   180.00   0.0  0
 CY7  CONST_38  HAS   CAS  CBR  CBP     0.00   0.0  0
 CY7  CONST_39  HAT   CAT  CBQ  CBR   180.00   0.0  0
 CY7  CONST_43  OAG   CBH  NBB  CBM     0.00   0.0  0
 CY7  CONST_44  CAX   CBH  NBB  CBM   180.00   0.0  0
 CY7  Var_01    CBR   CBP  NBC  CBI   175.25  30.0  2
 CY7  Var_02    OBE   CAV  CBK  CAN    -1.66  30.0  2
 CY7  Var_03    CBJ   CBN  OBE  CAV  -177.16  30.0  2
 CY7  Var_04    CBM   CBO  OBD  CAU  -177.39  30.0  1
 CY7  Var_05    CAA   CAU  OBD  CBO   177.81  30.0  3
 CY7  Var_06    CBT   CAX  CBH  NBB   126.58  30.0  3
 CY7  Var_07    CAB   NBU  CAY  CBT    73.35  30.0  3
 CY7  Var_08    CA    CB   SG   CBT  -156.86  30.0  3
 CY7  Var_09    HAA1  CAA  CAU  OBD   -61.22  30.0  3
 CY7  Var_10    HAB1  CAB  NBU  CAY    62.58  30.0  3
 CY7  Var_11    HAC1  CAC  NBU  CAY    57.85  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
 CY7  chir_01  CBT  CAX  CAY  SG  negativ
 CY7  chir_02  CA   N    C    CB  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
 CY7  plan-1  CAN  0.020
 CY7  plan-1  CAL  0.020
 CY7  plan-1  CAK  0.020
 CY7  plan-1  CAM  0.020
 CY7  plan-1  NAZ  0.020
 CY7  plan-1  CBK  0.020
 CY7  plan-1  CAV  0.020
 CY7  plan-1  HAN  0.020
 CY7  plan-1  HAL  0.020
 CY7  plan-1  HAK  0.020
 CY7  plan-1  HAM  0.020
 CY7  plan-2  OBE  0.020
 CY7  plan-2  CBN  0.020
 CY7  plan-2  CBJ  0.020
 CY7  plan-2  CAR  0.020
 CY7  plan-2  CLA  0.020
 CY7  plan-2  CAP  0.020
 CY7  plan-2  CAO  0.020
 CY7  plan-2  CBI  0.020
 CY7  plan-2  NBC  0.020
 CY7  plan-2  HAP  0.020
 CY7  plan-2  HAR  0.020
 CY7  plan-2  HAO  0.020
 CY7  plan-3  NBC  0.020
 CY7  plan-3  CBP  0.020
 CY7  plan-3  CBR  0.020
 CY7  plan-3  CAS  0.020
 CY7  plan-3  CBL  0.020
 CY7  plan-3  CAJ  0.020
 CY7  plan-3  NAD  0.020
 CY7  plan-3  CAQ  0.020
 CY7  plan-3  NBA  0.020
 CY7  plan-3  CBQ  0.020
 CY7  plan-3  CAT  0.020
 CY7  plan-3  CBO  0.020
 CY7  plan-3  OBD  0.020
 CY7  plan-3  CBM  0.020
 CY7  plan-3  NBB  0.020
 CY7  plan-3  HAS  0.020
 CY7  plan-3  HAQ  0.020
 CY7  plan-3  HBA  0.020
 CY7  plan-3  HAT  0.020
 CY7  plan-4  CBM  0.020
 CY7  plan-4  NBB  0.020
 CY7  plan-4  CBH  0.020
 CY7  plan-4  OAG  0.020
 CY7  plan-4  CAX  0.020
 CY7  plan-4  HBB  0.020
 CY7  plan-5  CA   0.020
 CY7  plan-5  C    0.020
 CY7  plan-5  O    0.020
 CY7  plan-5  OXT  0.020

