# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 00:54:39 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(N5CCN(C)[S]5(=O)=O)c23)C1=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
 ZYO  ZYO  (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-6-methyl-4-(5-methyl-1,1-dioxido-1,2,5-thiadiazolidin-2-yl)-7,8-dihydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-1,9(2H,6H)-dione  ligand  60  36  .  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_ZYO
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
 ZYO  NE    N   N     0  -0.546  -40.1764  31.4661  -25.3204
 ZYO  NF    N   NT    0  -0.481  -38.7207  28.4877  -19.1171
 ZYO  NG    N   N     0  -0.684  -38.7691  32.0380  -23.3962
 ZYO  NH    N   NR6   0  -0.368  -37.7219  34.7361  -21.3368
 ZYO  NI    N   NR5   0  -0.577  -38.4262  30.8543  -20.5542
 ZYO  CAA   C   CH3   0  -0.655  -37.7731  26.2092  -18.9912
 ZYO  CAB   C   CH3   0  -0.650  -37.3602  29.0638  -21.8527
 ZYO  CAC   C   CH3   0  -0.542  -40.2760  30.0056  -25.3472
 ZYO  OAF   O   OS    0  -0.625  -41.2029  31.3480  -22.9580
 ZYO  OAG   O   OS    0  -0.619  -40.7761  33.5563  -24.0107
 ZYO  CAK   C   CR16  0  -0.396  -41.1177  37.4429  -21.7676
 ZYO  CAL   C   CR16  0  -0.268  -39.9532  36.7548  -22.0658
 ZYO  CAM   C   CR16  0  -0.239  -38.8359  37.7979  -20.2143
 ZYO  CAN   C   CH2   0  -0.315  -38.8293  27.1801  -18.4889
 ZYO  CAO   C   CH2   0  -0.382  -38.8974  32.0113  -25.7904
 ZYO  CAP   C   CH2   0  -0.283  -37.9202  32.0264  -24.5984
 ZYO  CAQ   C   CH2   0  -0.400  -37.5517  36.1584  -21.6190
 ZYO  CAR   C   CH2   0  -0.301  -39.4053  28.6814  -20.3832
 ZYO  NAS   N   N     0  -0.186  -38.1073  34.0019  -22.3730
 ZYO  CAT   C   C     0   0.566  -38.1761  29.5308  -18.4556
 ZYO  CAU   C   CR6   0   0.600  -41.1268  38.3088  -20.6936
 ZYO  CAV   C   CR6   0   0.104  -38.8051  36.9284  -21.2965
 ZYO  CAW   C   CR6   0  -0.209  -39.9976  38.4916  -19.9172
 ZYO  CAX   C   CR5   0   0.264  -37.7815  32.0516  -18.7670
 ZYO  CAY   C   CR6   0   0.392  -38.3698  32.7463  -22.2483
 ZYO  CAZ   C   CR5   0   0.086  -38.1330  30.7898  -19.2026
 ZYO  CBA   C   CR6   0   0.580  -37.5962  34.2886  -20.0325
 ZYO  CBB   C   CR56  0  -0.248  -37.8578  32.8942  -19.8952
 ZYO  CBC   C   CR56  0   0.365  -38.2489  32.1136  -20.9805
 ZYO  CBD   C   CH1   0  -0.158  -38.6632  29.6296  -21.3096
 ZYO  SBJ   S   S     0   1.506  -40.3968  32.1701  -23.8370
 ZYO  HAA   H   HCH3  0   0.237  -37.9199  25.2288  -18.5375
 ZYO  HAAA  H   HCH3  0   0.225  -37.8236  26.0822  -20.0738
 ZYO  HAAB  H   HCH3  0   0.232  -36.7716  26.5540  -18.7345
 ZYO  HAB   H   HCH3  0   0.251  -37.5649  28.1830  -22.4610
 ZYO  HABA  H   HCH3  0   0.248  -36.8526  29.7944  -22.4830
 ZYO  HABB  H   HCH3  0   0.241  -36.6783  28.7781  -21.0521
 ZYO  HAC   H   HCH3  0   0.234  -39.5101  29.5001  -24.7518
 ZYO  HACA  H   HCH3  0   0.275  -41.2582  29.6903  -25.0080
 ZYO  HACB  H   HCH3  0   0.276  -40.1651  29.6949  -26.3834
 ZYO  HOAH  H   HOH1  0   0.479  -37.2846  33.3493  -17.4948
 ZYO  HAK   H   HCR6  0   0.297  -42.0120  37.3137  -22.3628
 ZYO  HAL   H   HCR6  0   0.279  -39.9490  36.0722  -22.9064
 ZYO  HAM   H   HCR6  0   0.290  -37.9583  37.9381  -19.5972
 ZYO  HAN   H   HCH2  0   0.260  -38.7503  27.3013  -17.4109
 ZYO  HANA  H   HCH2  0   0.251  -39.8299  26.7935  -18.6926
 ZYO  HAO   H   HCH2  0   0.302  -38.5268  31.3967  -26.6065
 ZYO  HAOA  H   HCH2  0   0.300  -39.0542  33.0187  -26.1733
 ZYO  HAP   H   HCH2  0   0.283  -37.2810  32.9059  -24.6412
 ZYO  HAPA  H   HCH2  0   0.276  -37.2939  31.1348  -24.5752
 ZYO  HAQ   H   HCH2  0   0.294  -36.7046  36.5339  -21.0491
 ZYO  HAQA  H   HCH2  0   0.302  -37.3041  36.2399  -22.6752
 ZYO  HAR   H   HCH2  0   0.280  -39.4926  27.7171  -20.8823
 ZYO  HARA  H   HCH2  0   0.276  -40.4226  29.0498  -20.2134
 ZYO  HBD   H   HCH1  0   0.283  -39.3335  29.8650  -22.1319
 ZYO  OAD   O   O     0  -0.486  -37.7240  29.4647  -17.3191
 ZYO  OAE   O   O     0  -0.490  -37.2781  35.0443  -19.1197
 ZYO  OAH   O   OH1   0  -0.606  -37.4457  32.3960  -17.5229
 ZYO  FAI   F   F     0  -0.305  -42.2419  38.9854  -20.3950
 ZYO  CLAJ  CL  CL    0  -0.117  -40.0540  39.5775  -18.5764

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
 ZYO  NE    CAC   single    1.464  0.020  1.464
 ZYO  NE    CAO   single    1.468  0.020  1.468
 ZYO  NE    SBJ   single    1.657  0.020  1.657
 ZYO  NF    CAN   single    1.455  0.020  1.455
 ZYO  NF    CAR   single    1.452  0.020  1.452
 ZYO  NF    CAT   single    1.350  0.020  1.350
 ZYO  NG    CAP   single    1.472  0.020  1.472
 ZYO  NG    CAY   single    1.407  0.020  1.407
 ZYO  NG    SBJ   single    1.692  0.020  1.692
 ZYO  NH    CAQ   single    1.460  0.020  1.460
 ZYO  NH    NAS   single    1.327  0.020  1.327
 ZYO  NH    CBA   single    1.385  0.020  1.385
 ZYO  NI    CAZ   aromatic  1.384  0.020  1.384
 ZYO  NI    CBC   aromatic  1.341  0.020  1.341
 ZYO  NI    CBD   single    1.458  0.020  1.458
 ZYO  CAA   CAN   single    1.520  0.020  1.520
 ZYO  CAB   CBD   single    1.521  0.020  1.521
 ZYO  OAD   CAT   double    1.225  0.020  1.225
 ZYO  OAE   CBA   double    1.227  0.020  1.227
 ZYO  OAF   SBJ   double    1.449  0.020  1.449
 ZYO  OAG   SBJ   double    1.448  0.020  1.448
 ZYO  OAH   CAX   single    1.334  0.020  1.334
 ZYO  FAI   CAU   single    1.338  0.020  1.338
 ZYO  CLAJ  CAW   single    1.726  0.020  1.726
 ZYO  CAK   CAL   aromatic  1.385  0.020  1.385
 ZYO  CAK   CAU   aromatic  1.380  0.020  1.380
 ZYO  CAL   CAV   aromatic  1.393  0.020  1.393
 ZYO  CAM   CAV   aromatic  1.389  0.020  1.389
 ZYO  CAM   CAW   aromatic  1.385  0.020  1.385
 ZYO  CAO   CAP   single    1.541  0.020  1.541
 ZYO  CAQ   CAV   single    1.506  0.020  1.506
 ZYO  CAR   CBD   single    1.519  0.020  1.519
 ZYO  NAS   CAY   double    1.289  0.020  1.289
 ZYO  CAT   CAZ   single    1.465  0.020  1.465
 ZYO  CAU   CAW   aromatic  1.383  0.020  1.383
 ZYO  CAX   CAZ   aromatic  1.380  0.020  1.380
 ZYO  CAX   CBB   aromatic  1.410  0.020  1.410
 ZYO  CAY   CBC   single    1.422  0.020  1.422
 ZYO  CBA   CBB   single    1.425  0.020  1.425
 ZYO  CBB   CBC   aromatic  1.393  0.020  1.393
 ZYO  CAA   HAA   single    0.970  0.020  1.090
 ZYO  CAA   HAAA  single    0.970  0.020  1.090
 ZYO  CAA   HAAB  single    0.970  0.020  1.090
 ZYO  CAB   HAB   single    0.970  0.020  1.090
 ZYO  CAB   HABA  single    0.970  0.020  1.090
 ZYO  CAB   HABB  single    0.970  0.020  1.090
 ZYO  CAC   HAC   single    0.970  0.020  1.090
 ZYO  CAC   HACA  single    0.970  0.020  1.090
 ZYO  CAC   HACB  single    0.970  0.020  1.090
 ZYO  OAH   HOAH  single    0.850  0.020  0.980
 ZYO  CAK   HAK   single    0.930  0.020  1.080
 ZYO  CAL   HAL   single    0.930  0.020  1.080
 ZYO  CAM   HAM   single    0.930  0.020  1.080
 ZYO  CAN   HAN   single    0.970  0.020  1.090
 ZYO  CAN   HANA  single    0.970  0.020  1.090
 ZYO  CAO   HAO   single    0.970  0.020  1.090
 ZYO  CAO   HAOA  single    0.970  0.020  1.090
 ZYO  CAP   HAP   single    0.970  0.020  1.090
 ZYO  CAP   HAPA  single    0.970  0.020  1.090
 ZYO  CAQ   HAQ   single    0.970  0.020  1.090
 ZYO  CAQ   HAQA  single    0.970  0.020  1.090
 ZYO  CAR   HAR   single    0.970  0.020  1.090
 ZYO  CAR   HARA  single    0.970  0.020  1.090
 ZYO  CBD   HBD   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
 ZYO  SBJ   NE   CAO   104.17  3.000
 ZYO  SBJ   NE   CAC   115.55  3.000
 ZYO  CAO   NE   CAC   115.09  3.000
 ZYO  CAT   NF   CAR   120.95  3.000
 ZYO  CAT   NF   CAN   120.87  3.000
 ZYO  CAR   NF   CAN   117.46  3.000
 ZYO  SBJ   NG   CAY   116.52  3.000
 ZYO  SBJ   NG   CAP   110.05  3.000
 ZYO  CAY   NG   CAP   120.45  3.000
 ZYO  CBA   NH   NAS   125.66  3.000
 ZYO  CBA   NH   CAQ   119.10  3.000
 ZYO  NAS   NH   CAQ   114.96  3.000
 ZYO  CBD   NI   CBC   130.19  3.000
 ZYO  CBD   NI   CAZ   120.06  3.000
 ZYO  CBC   NI   CAZ   109.03  3.000
 ZYO  HAAB  CAA  HAAA  108.24  3.000
 ZYO  HAAB  CAA  HAA   108.07  3.000
 ZYO  HAAA  CAA  HAA   107.58  3.000
 ZYO  HAAB  CAA  CAN   111.02  3.000
 ZYO  HAAA  CAA  CAN   111.72  3.000
 ZYO  HAA   CAA  CAN   110.08  3.000
 ZYO  HABB  CAB  HABA  108.00  3.000
 ZYO  HABB  CAB  HAB   108.41  3.000
 ZYO  HABA  CAB  HAB   107.83  3.000
 ZYO  HABB  CAB  CBD   111.80  3.000
 ZYO  HABA  CAB  CBD   110.86  3.000
 ZYO  HAB   CAB  CBD   109.82  3.000
 ZYO  HACB  CAC  HACA  107.88  3.000
 ZYO  HACB  CAC  HAC   108.38  3.000
 ZYO  HACA  CAC  HAC   109.21  3.000
 ZYO  HACB  CAC  NE    107.19  3.000
 ZYO  HACA  CAC  NE    110.21  3.000
 ZYO  HAC   CAC  NE    113.79  3.000
 ZYO  HAK   CAK  CAU   119.85  3.000
 ZYO  HAK   CAK  CAL   121.14  3.000
 ZYO  CAU   CAK  CAL   119.01  3.000
 ZYO  HAL   CAL  CAV   120.28  3.000
 ZYO  HAL   CAL  CAK   118.92  3.000
 ZYO  CAV   CAL  CAK   120.81  3.000
 ZYO  HAM   CAM  CAW   119.54  3.000
 ZYO  HAM   CAM  CAV   120.50  3.000
 ZYO  CAW   CAM  CAV   119.96  3.000
 ZYO  HANA  CAN  HAN   106.91  3.000
 ZYO  HANA  CAN  CAA   110.43  3.000
 ZYO  HAN   CAN  CAA   110.38  3.000
 ZYO  HANA  CAN  NF    107.83  3.000
 ZYO  HAN   CAN  NF    108.81  3.000
 ZYO  CAA   CAN  NF    112.31  3.000
 ZYO  HAOA  CAO  HAO   107.95  3.000
 ZYO  HAOA  CAO  CAP   110.74  3.000
 ZYO  HAO   CAO  CAP   111.72  3.000
 ZYO  HAOA  CAO  NE    109.32  3.000
 ZYO  HAO   CAO  NE    109.12  3.000
 ZYO  CAP   CAO  NE    107.97  3.000
 ZYO  HAPA  CAP  HAP   108.93  3.000
 ZYO  HAPA  CAP  CAO   111.89  3.000
 ZYO  HAP   CAP  CAO   110.48  3.000
 ZYO  HAPA  CAP  NG    108.70  3.000
 ZYO  HAP   CAP  NG    111.38  3.000
 ZYO  CAO   CAP  NG    105.43  3.000
 ZYO  HAQA  CAQ  HAQ   107.79  3.000
 ZYO  HAQA  CAQ  CAV   111.04  3.000
 ZYO  HAQ   CAQ  CAV   111.07  3.000
 ZYO  HAQA  CAQ  NH    106.69  3.000
 ZYO  HAQ   CAQ  NH    109.01  3.000
 ZYO  CAV   CAQ  NH    111.08  3.000
 ZYO  HARA  CAR  HAR   107.12  3.000
 ZYO  HARA  CAR  CBD   109.78  3.000
 ZYO  HAR   CAR  CBD   108.19  3.000
 ZYO  HARA  CAR  NF    110.34  3.000
 ZYO  HAR   CAR  NF    108.61  3.000
 ZYO  CBD   CAR  NF    112.62  3.000
 ZYO  CAY   NAS  NH    121.50  3.000
 ZYO  CAZ   CAT  OAD   120.58  3.000
 ZYO  CAZ   CAT  NF    115.23  3.000
 ZYO  OAD   CAT  NF    124.19  3.000
 ZYO  CAW   CAU  CAK   120.98  3.000
 ZYO  CAW   CAU  FAI   119.24  3.000
 ZYO  CAK   CAU  FAI   119.77  3.000
 ZYO  CAQ   CAV  CAM   120.37  3.000
 ZYO  CAQ   CAV  CAL   120.26  3.000
 ZYO  CAM   CAV  CAL   119.35  3.000
 ZYO  CAU   CAW  CAM   119.89  3.000
 ZYO  CAU   CAW  CLAJ  119.52  3.000
 ZYO  CAM   CAW  CLAJ  120.59  3.000
 ZYO  CBB   CAX  CAZ   106.26  3.000
 ZYO  CBB   CAX  OAH   127.26  3.000
 ZYO  CAZ   CAX  OAH   126.48  3.000
 ZYO  CBC   CAY  NAS   120.16  3.000
 ZYO  CBC   CAY  NG    121.84  3.000
 ZYO  NAS   CAY  NG    118.00  3.000
 ZYO  CAX   CAZ  CAT   129.22  3.000
 ZYO  CAX   CAZ  NI    108.63  3.000
 ZYO  CAT   CAZ  NI    122.12  3.000
 ZYO  CBB   CBA  OAE   125.34  3.000
 ZYO  CBB   CBA  NH    112.97  3.000
 ZYO  OAE   CBA  NH    121.69  3.000
 ZYO  CBC   CBB  CBA   121.65  3.000
 ZYO  CBC   CBB  CAX   107.68  3.000
 ZYO  CBA   CBB  CAX   130.67  3.000
 ZYO  CBB   CBC  CAY   117.98  3.000
 ZYO  CBB   CBC  NI    108.40  3.000
 ZYO  CAY   CBC  NI    133.62  3.000
 ZYO  HBD   CBD  CAR   107.18  3.000
 ZYO  HBD   CBD  CAB   109.81  3.000
 ZYO  CAR   CBD  CAB   113.84  3.000
 ZYO  HBD   CBD  NI    108.07  3.000
 ZYO  CAR   CBD  NI    106.72  3.000
 ZYO  CAB   CBD  NI    110.99  3.000
 ZYO  OAG   SBJ  OAF   118.06  3.000
 ZYO  OAG   SBJ  NG    110.99  3.000
 ZYO  OAF   SBJ  NG    109.46  3.000
 ZYO  OAG   SBJ  NE    109.53  3.000
 ZYO  OAF   SBJ  NE    112.10  3.000
 ZYO  NG    SBJ  NE     94.13  3.000
 ZYO  HOAH  OAH  CAX   108.88  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
 ZYO  CONST_01  CBB  CAX  CAZ  NI       0.00   0.0  0
 ZYO  CONST_02  CAX  CBB  CBC  NI       0.00   0.0  0
 ZYO  CONST_03  CAM  CAV  CAL  CAK      0.00   0.0  0
 ZYO  CONST_04  CAM  CAW  CAU  CAK      0.00   0.0  0
 ZYO  CONST_05  CAW  CAU  CAK  CAL      0.00   0.0  0
 ZYO  CONST_06  CAW  CAM  CAV  CAL      0.00   0.0  0
 ZYO  CONST_07  CAV  CAL  CAK  CAU      0.00   0.0  0
 ZYO  CONST_08  CAV  CAM  CAW  CAU      0.00   0.0  0
 ZYO  CONST_09  CBC  NI   CAZ  CAX      0.00   0.0  0
 ZYO  CONST_10  CBB  CBC  NI   CAZ      0.00   0.0  0
 ZYO  CONST_11  CBC  CBB  CAX  CAZ      0.00   0.0  0
 ZYO  CONST_12  NH   NAS  CAY  NG     180.00   0.0  0
 ZYO  CONST_13  CBC  CAY  NAS  NH       0.00   0.0  0
 ZYO  CONST_16  CAZ  CAT  NF   CAR      0.00   0.0  0
 ZYO  CONST_17  CBB  CBA  NH   NAS      0.00   0.0  0
 ZYO  CONST_20  OAH  CAX  CAZ  NI     180.00   0.0  0
 ZYO  CONST_21  CAT  CAZ  CAX  OAH      0.00   0.0  0
 ZYO  CONST_22  CBA  CBB  CAX  OAH      0.00   0.0  0
 ZYO  CONST_23  CBC  CBB  CAX  OAH    180.00   0.0  0
 ZYO  CONST_24  CAL  CAK  CAU  FAI    180.00   0.0  0
 ZYO  CONST_25  CAM  CAW  CAU  FAI    180.00   0.0  0
 ZYO  CONST_26  CAV  CAM  CAW  CLAJ   180.00   0.0  0
 ZYO  CONST_27  CAK  CAU  CAW  CLAJ   180.00   0.0  0
 ZYO  CONST_28  CAQ  CAV  CAL  CAK    180.00   0.0  0
 ZYO  CONST_29  CAW  CAM  CAV  CAQ    180.00   0.0  0
 ZYO  CONST_30  CAR  NF   CAT  OAD    180.00   0.0  0
 ZYO  CONST_31  NAS  NH   CBA  OAE    180.00   0.0  0
 ZYO  CONST_32  CAZ  CAT  NF   CAN    180.00   0.0  0
 ZYO  CONST_33  CBB  CBA  NH   CAQ    180.00   0.0  0
 ZYO  CONST_34  HAM  CAM  CAV  CAL    180.00   0.0  0
 ZYO  CONST_35  HAL  CAL  CAV  CAM    180.00   0.0  0
 ZYO  CONST_36  HAK  CAK  CAL  CAV    180.00   0.0  0
 ZYO  CONST_37  CAN  NF   CAT  OAD      0.00   0.0  0
 ZYO  CONST_38  CAQ  NH   CBA  OAE      0.00   0.0  0
 ZYO  Var_01    NG   CAP  CAO  NE     -23.11  30.0  1
 ZYO  Var_02    CAP  NG   SBJ  NE      26.82  30.0  1
 ZYO  Var_03    NI   CAZ  CAT  NF     -10.03  30.0  1
 ZYO  Var_04    CAO  NE   SBJ  NG     -39.73  30.0  1
 ZYO  Var_05    SBJ  NE   CAO  CAP     41.78  30.0  1
 ZYO  Var_06    CBD  CAR  NF   CAT     43.07  30.0  1
 ZYO  Var_07    CAL  CAV  CAQ  NH     -68.75  30.0  2
 ZYO  Var_08    CAV  CAQ  NH   NAS     93.84  30.0  3
 ZYO  Var_09    CAR  NF   CAN  CAA     86.48  30.0  2
 ZYO  Var_10    HAC  CAC  NE   CAO     58.33  30.0  3
 ZYO  Var_11    HAA  CAA  CAN  NF    -177.03  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
 ZYO  chir_01  CBD  NI  CAB  CAR  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
 ZYO  plan-1  CAK   0.020
 ZYO  plan-1  CAL   0.020
 ZYO  plan-1  CAM   0.020
 ZYO  plan-1  CAQ   0.020
 ZYO  plan-1  CAU   0.020
 ZYO  plan-1  CAV   0.020
 ZYO  plan-1  CAW   0.020
 ZYO  plan-1  HAK   0.020
 ZYO  plan-1  HAL   0.020
 ZYO  plan-1  HAM   0.020
 ZYO  plan-1  FAI   0.020
 ZYO  plan-1  CLAJ  0.020
 ZYO  plan-2  NE    0.020
 ZYO  plan-2  CAC   0.020
 ZYO  plan-2  CAO   0.020
 ZYO  plan-2  SBJ   0.020
 ZYO  plan-3  NF    0.020
 ZYO  plan-3  CAN   0.020
 ZYO  plan-3  CAR   0.020
 ZYO  plan-3  CAT   0.020
 ZYO  plan-3  CAZ   0.020
 ZYO  plan-3  OAD   0.020
 ZYO  plan-4  NG    0.020
 ZYO  plan-4  NH    0.020
 ZYO  plan-4  NI    0.020
 ZYO  plan-4  CAP   0.020
 ZYO  plan-4  CAQ   0.020
 ZYO  plan-4  NAS   0.020
 ZYO  plan-4  CAT   0.020
 ZYO  plan-4  CAX   0.020
 ZYO  plan-4  CAY   0.020
 ZYO  plan-4  CAZ   0.020
 ZYO  plan-4  CBA   0.020
 ZYO  plan-4  CBB   0.020
 ZYO  plan-4  CBC   0.020
 ZYO  plan-4  CBD   0.020
 ZYO  plan-4  SBJ   0.020
 ZYO  plan-4  OAE   0.020
 ZYO  plan-4  OAH   0.020

