# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 05:42:49 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(C2=O)c3ccnc(c3)C(N)=O)cc1
#
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
 7J5  7J5  4-{3-[(3S)-5-{4-[(E)-(ethoxyimino)methyl]phenoxy}-3-methylpentyl]-2-oxoimidazolidin-1-yl}pyridine-2-carboxamide  ligand  64  33  .  2022-07-23  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_7J5
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
 7J5  CAA   C  CH3   0  -0.702   13.2446  -0.5156  -0.7470
 7J5  CAB   C  CH3   0  -0.673    0.2858  -0.4244  -2.2730
 7J5  CAF   C  C1    0  -0.080    8.9632  -0.5054   0.8278
 7J5  CAG   C  CR16  0  -0.068   -8.8144   0.9368   1.1849
 7J5  CAH   C  CR16  0  -0.409   -7.6327   1.5236   0.7677
 7J5  CAI   C  CR16  0  -0.285    6.7556  -0.5850   1.9108
 7J5  CAJ   C  CR16  0  -0.271    6.8430   0.0190  -0.4033
 7J5  CAK   C  CR16  0  -0.338    5.3804  -0.4596   1.8998
 7J5  CAL   C  CR16  0  -0.363    5.4648   0.1475  -0.4306
 7J5  CAM   C  CR16  0  -0.367   -6.8119  -0.6721   0.3240
 7J5  CAN   C  CH2   0  -0.138   11.8006  -0.2260  -1.0825
 7J5  CAO   C  CH2   0  -0.179    2.6391   0.2909  -0.3783
 7J5  CAP   C  CH2   0  -0.444    1.1710   0.2831  -0.0038
 7J5  CAQ   C  CH2   0  -0.425   -1.1784   0.8236  -0.6281
 7J5  CAR   C  CH2   0  -0.298   -2.1826   1.3016  -1.6733
 7J5  CAS   C  CH2   0  -0.292   -3.6835   2.8349  -0.3374
 7J5  CAT   C  CH2   0  -0.322   -5.1534   2.7158   0.0500
 7J5  CAY   C  C     0   0.500   -8.2733  -2.6307   0.7741
 7J5  CAZ   C  CR5   0   0.753   -4.4049   0.6883  -0.8449
 7J5  NAC   N  NH2   0  -0.809   -9.4795  -2.9915   1.2166
 7J5  NAU   N  N     0  -0.101    9.6987  -0.2911  -0.1852
 7J5  NAV   N  N     0  -0.452   -9.0300  -0.3687   1.1874
 7J5  OAD   O  O     0  -0.478   -7.4116  -3.4150   0.4012
 7J5  OAE   O  O     0  -0.500   -4.3893  -0.4662  -1.2276
 7J5  OAW   O  O2    0  -0.401   11.0201  -0.5000   0.0742
 7J5  OAX   O  O2    0  -0.471    3.3828   0.0047   0.7996
 7J5  CBA   C  CR6   0   0.027    7.5141  -0.3502   0.7619
 7J5  CBB   C  CR6   0   0.387    4.7191  -0.0929   0.7261
 7J5  CBC   C  CR6   0   0.487   -6.5872   0.7116   0.3161
 7J5  CBD   C  CR6   0   0.117   -8.0345  -1.1427   0.7627
 7J5  CBE   C  CH1   0  -0.246    0.2400   0.6301  -1.1694
 7J5  NBF   N  NR5   0  -0.507   -3.4706   1.6296  -1.1060
 7J5  NBG   N  NR5   0  -0.630   -5.3993   1.2865  -0.0759
 7J5  HAA1  H  HCH3  0   0.234   13.6001   0.1086   0.0732
 7J5  HAA2  H  HCH3  0   0.234   13.3929  -1.5612  -0.4764
 7J5  HAA3  H  HCH3  0   0.239   13.8642  -0.3042  -1.6177
 7J5  HAN1  H  HCH2  0   0.213   11.6770   0.8201  -1.3799
 7J5  HAN2  H  HCH2  0   0.213   11.4664  -0.8502  -1.9170
 7J5  HAB1  H  HCH3  0   0.220   -0.0689  -1.3895  -1.9032
 7J5  HAB2  H  HCH3  0   0.237   -0.3351  -0.1467  -3.1251
 7J5  HAB3  H  HCH3  0   0.236    1.2950  -0.5687  -2.6595
 7J5  HBE   H  HCH1  0   0.223    0.5683   1.5882  -1.5924
 7J5  HAF   H  H     0   0.244    9.3859  -0.8177   1.7836
 7J5  HAG   H  HCR6  0   0.271   -9.6258   1.5663   1.5317
 7J5  HAH   H  HCR6  0   0.293   -7.5514   2.6003   0.7968
 7J5  HAI   H  HCR6  0   0.258    7.2494  -0.8764   2.8301
 7J5  HAK   H  HCR6  0   0.265    4.8071  -0.6493   2.7985
 7J5  HAJ   H  HCR6  0   0.259    7.4029   0.2107  -1.3096
 7J5  HAL   H  HCR6  0   0.283    4.9886   0.4375  -1.3568
 7J5  HAM   H  HCR6  0   0.293   -6.0577  -1.3713   0.0062
 7J5  HAO1  H  HCH2  0   0.227    2.8589  -0.4575  -1.1463
 7J5  HAO2  H  HCH2  0   0.224    2.9231   1.2710  -0.7791
 7J5  HAP1  H  HCH2  0   0.229    0.9020  -0.7005   0.3954
 7J5  HAP2  H  HCH2  0   0.238    1.0161   1.0079   0.8009
 7J5  HAQ1  H  HCH2  0   0.232   -1.1426   1.5512   0.1887
 7J5  HAQ2  H  HCH2  0   0.228   -1.5329  -0.1165  -0.1924
 7J5  HAR1  H  HCH2  0   0.249   -1.8077   2.1954  -2.1779
 7J5  HAR2  H  HCH2  0   0.254   -2.3355   0.5468  -2.4435
 7J5  HAS1  H  HCH2  0   0.268   -3.4901   3.7259  -0.9335
 7J5  HAS2  H  HCH2  0   0.252   -3.0366   2.8647   0.5444
 7J5  HAT1  H  HCH2  0   0.276   -5.3353   3.0615   1.0662
 7J5  HAT2  H  HCH2  0   0.271   -5.7972   3.2809  -0.6288
 7J5  HAC1  H  HNH2  0   0.406   -9.7411  -3.9620   1.2628
 7J5  HAC2  H  HNH2  0   0.411  -10.1406  -2.2921   1.5122

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
 7J5  CAA  CAN   single    1.510  0.020  1.510
 7J5  CAB  CBE   single    1.527  0.020  1.527
 7J5  CAF  NAU   double    1.270  0.020  1.270
 7J5  CAF  CBA   single    1.459  0.020  1.459
 7J5  CAG  CAH   aromatic  1.384  0.020  1.384
 7J5  CAG  NAV   aromatic  1.323  0.020  1.323
 7J5  CAH  CBC   aromatic  1.399  0.020  1.399
 7J5  CAI  CAK   aromatic  1.381  0.020  1.381
 7J5  CAI  CBA   aromatic  1.397  0.020  1.397
 7J5  CAJ  CAL   aromatic  1.384  0.020  1.384
 7J5  CAJ  CBA   aromatic  1.394  0.020  1.394
 7J5  CAK  CBB   aromatic  1.396  0.020  1.396
 7J5  CAL  CBB   aromatic  1.397  0.020  1.397
 7J5  CAM  CBC   aromatic  1.402  0.020  1.402
 7J5  CAM  CBD   aromatic  1.381  0.020  1.381
 7J5  CAN  OAW   single    1.422  0.020  1.422
 7J5  CAO  CAP   single    1.515  0.020  1.515
 7J5  CAO  OAX   single    1.422  0.020  1.422
 7J5  CAP  CBE   single    1.532  0.020  1.532
 7J5  CAQ  CAR   single    1.526  0.020  1.526
 7J5  CAQ  CBE   single    1.530  0.020  1.530
 7J5  CAR  NBF   single    1.445  0.020  1.445
 7J5  CAS  CAT   single    1.525  0.020  1.525
 7J5  CAS  NBF   single    1.445  0.020  1.445
 7J5  CAT  NBG   single    1.456  0.020  1.456
 7J5  CAY  NAC   single    1.334  0.020  1.334
 7J5  CAY  OAD   double    1.223  0.020  1.223
 7J5  CAY  CBD   single    1.507  0.020  1.507
 7J5  CAZ  OAE   double    1.216  0.020  1.216
 7J5  CAZ  NBF   single    1.352  0.020  1.352
 7J5  CAZ  NBG   single    1.392  0.020  1.392
 7J5  NAU  OAW   single    1.363  0.020  1.363
 7J5  NAV  CBD   aromatic  1.331  0.020  1.331
 7J5  OAX  CBB   single    1.342  0.020  1.342
 7J5  CBC  NBG   single    1.377  0.020  1.377
 7J5  CAA  HAA1  single    0.970  0.020  1.090
 7J5  CAA  HAA2  single    0.970  0.020  1.090
 7J5  CAA  HAA3  single    0.970  0.020  1.090
 7J5  CAN  HAN1  single    0.970  0.020  1.090
 7J5  CAN  HAN2  single    0.970  0.020  1.090
 7J5  CAB  HAB1  single    0.970  0.020  1.090
 7J5  CAB  HAB2  single    0.970  0.020  1.090
 7J5  CAB  HAB3  single    0.970  0.020  1.090
 7J5  CBE  HBE   single    0.970  0.020  1.090
 7J5  CAF  HAF   single    0.930  0.020  1.080
 7J5  CAG  HAG   single    0.930  0.020  1.080
 7J5  CAH  HAH   single    0.930  0.020  1.080
 7J5  CAI  HAI   single    0.930  0.020  1.080
 7J5  CAK  HAK   single    0.930  0.020  1.080
 7J5  CAJ  HAJ   single    0.930  0.020  1.080
 7J5  CAL  HAL   single    0.930  0.020  1.080
 7J5  CAM  HAM   single    0.930  0.020  1.080
 7J5  CAO  HAO1  single    0.970  0.020  1.090
 7J5  CAO  HAO2  single    0.970  0.020  1.090
 7J5  CAP  HAP1  single    0.970  0.020  1.090
 7J5  CAP  HAP2  single    0.970  0.020  1.090
 7J5  CAQ  HAQ1  single    0.970  0.020  1.090
 7J5  CAQ  HAQ2  single    0.970  0.020  1.090
 7J5  CAR  HAR1  single    0.970  0.020  1.090
 7J5  CAR  HAR2  single    0.970  0.020  1.090
 7J5  CAS  HAS1  single    0.970  0.020  1.090
 7J5  CAS  HAS2  single    0.970  0.020  1.090
 7J5  CAT  HAT1  single    0.970  0.020  1.090
 7J5  CAT  HAT2  single    0.970  0.020  1.090
 7J5  NAC  HAC1  single    0.860  0.020  1.020
 7J5  NAC  HAC2  single    0.860  0.020  1.020

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
 7J5  HAA3  CAA  HAA2  107.88  3.000
 7J5  HAA3  CAA  HAA1  107.75  3.000
 7J5  HAA2  CAA  HAA1  108.55  3.000
 7J5  HAA3  CAA  CAN   109.21  3.000
 7J5  HAA2  CAA  CAN   111.66  3.000
 7J5  HAA1  CAA  CAN   111.66  3.000
 7J5  HAB3  CAB  HAB2  106.49  3.000
 7J5  HAB3  CAB  HAB1  107.67  3.000
 7J5  HAB2  CAB  HAB1  107.73  3.000
 7J5  HAB3  CAB  CBE   112.05  3.000
 7J5  HAB2  CAB  CBE   111.83  3.000
 7J5  HAB1  CAB  CBE   110.83  3.000
 7J5  HAF   CAF  CBA   117.07  3.000
 7J5  HAF   CAF  NAU   121.52  3.000
 7J5  CBA   CAF  NAU   121.41  3.000
 7J5  HAG   CAG  NAV   116.77  3.000
 7J5  HAG   CAG  CAH   119.31  3.000
 7J5  NAV   CAG  CAH   123.92  3.000
 7J5  HAH   CAH  CBC   122.08  3.000
 7J5  HAH   CAH  CAG   118.61  3.000
 7J5  CBC   CAH  CAG   119.31  3.000
 7J5  HAI   CAI  CBA   119.72  3.000
 7J5  HAI   CAI  CAK   119.02  3.000
 7J5  CBA   CAI  CAK   121.27  3.000
 7J5  HAJ   CAJ  CBA   119.84  3.000
 7J5  HAJ   CAJ  CAL   118.82  3.000
 7J5  CBA   CAJ  CAL   121.34  3.000
 7J5  HAK   CAK  CBB   119.54  3.000
 7J5  HAK   CAK  CAI   120.31  3.000
 7J5  CBB   CAK  CAI   120.15  3.000
 7J5  HAL   CAL  CBB   121.36  3.000
 7J5  HAL   CAL  CAJ   118.70  3.000
 7J5  CBB   CAL  CAJ   119.94  3.000
 7J5  HAM   CAM  CBD   119.51  3.000
 7J5  HAM   CAM  CBC   121.82  3.000
 7J5  CBD   CAM  CBC   118.67  3.000
 7J5  HAN2  CAN  HAN1  107.66  3.000
 7J5  HAN2  CAN  OAW   110.05  3.000
 7J5  HAN1  CAN  OAW   110.07  3.000
 7J5  HAN2  CAN  CAA   110.61  3.000
 7J5  HAN1  CAN  CAA   110.58  3.000
 7J5  OAW   CAN  CAA   107.88  3.000
 7J5  HAO2  CAO  HAO1  107.62  3.000
 7J5  HAO2  CAO  OAX   110.32  3.000
 7J5  HAO1  CAO  OAX   109.79  3.000
 7J5  HAO2  CAO  CAP   110.24  3.000
 7J5  HAO1  CAO  CAP   111.38  3.000
 7J5  OAX   CAO  CAP   107.51  3.000
 7J5  HAP2  CAP  HAP1  106.99  3.000
 7J5  HAP2  CAP  CBE   108.88  3.000
 7J5  HAP1  CAP  CBE   109.37  3.000
 7J5  HAP2  CAP  CAO   108.40  3.000
 7J5  HAP1  CAP  CAO   109.44  3.000
 7J5  CBE   CAP  CAO   113.56  3.000
 7J5  HAQ2  CAQ  HAQ1  106.52  3.000
 7J5  HAQ2  CAQ  CBE   109.40  3.000
 7J5  HAQ1  CAQ  CBE   108.52  3.000
 7J5  HAQ2  CAQ  CAR   109.17  3.000
 7J5  HAQ1  CAQ  CAR   108.93  3.000
 7J5  CBE   CAQ  CAR   114.03  3.000
 7J5  HAR2  CAR  HAR1  106.77  3.000
 7J5  HAR2  CAR  NBF   108.04  3.000
 7J5  HAR1  CAR  NBF   107.54  3.000
 7J5  HAR2  CAR  CAQ   111.08  3.000
 7J5  HAR1  CAR  CAQ   110.29  3.000
 7J5  NBF   CAR  CAQ   112.87  3.000
 7J5  HAS2  CAS  HAS1  108.29  3.000
 7J5  HAS2  CAS  NBF   111.36  3.000
 7J5  HAS1  CAS  NBF   111.40  3.000
 7J5  HAS2  CAS  CAT   111.55  3.000
 7J5  HAS1  CAS  CAT   111.97  3.000
 7J5  NBF   CAS  CAT   102.24  3.000
 7J5  HAT2  CAT  HAT1  108.49  3.000
 7J5  HAT2  CAT  NBG   110.76  3.000
 7J5  HAT1  CAT  NBG   111.36  3.000
 7J5  HAT2  CAT  CAS   111.69  3.000
 7J5  HAT1  CAT  CAS   111.92  3.000
 7J5  NBG   CAT  CAS   102.57  3.000
 7J5  CBD   CAY  OAD   121.27  3.000
 7J5  CBD   CAY  NAC   114.38  3.000
 7J5  OAD   CAY  NAC   124.36  3.000
 7J5  NBG   CAZ  NBF   107.53  3.000
 7J5  NBG   CAZ  OAE   126.22  3.000
 7J5  NBF   CAZ  OAE   126.25  3.000
 7J5  HAC2  NAC  HAC1  119.07  3.000
 7J5  HAC2  NAC  CAY   120.20  3.000
 7J5  HAC1  NAC  CAY   120.73  3.000
 7J5  OAW   NAU  CAF   112.57  3.000
 7J5  CBD   NAV  CAG   116.83  3.000
 7J5  NAU   OAW  CAN   110.35  3.000
 7J5  CBB   OAX  CAO   119.34  3.000
 7J5  CAJ   CBA  CAI   118.07  3.000
 7J5  CAJ   CBA  CAF   122.96  3.000
 7J5  CAI   CBA  CAF   118.97  3.000
 7J5  OAX   CBB  CAL   124.36  3.000
 7J5  OAX   CBB  CAK   116.40  3.000
 7J5  CAL   CBB  CAK   119.24  3.000
 7J5  NBG   CBC  CAM   123.51  3.000
 7J5  NBG   CBC  CAH   119.64  3.000
 7J5  CAM   CBC  CAH   116.83  3.000
 7J5  NAV   CBD  CAY   116.96  3.000
 7J5  NAV   CBD  CAM   124.42  3.000
 7J5  CAY   CBD  CAM   118.62  3.000
 7J5  HBE   CBE  CAQ   107.65  3.000
 7J5  HBE   CBE  CAP   108.01  3.000
 7J5  CAQ   CBE  CAP   108.84  3.000
 7J5  HBE   CBE  CAB   108.38  3.000
 7J5  CAQ   CBE  CAB   111.76  3.000
 7J5  CAP   CBE  CAB   112.04  3.000
 7J5  CAZ   NBF  CAS   112.10  3.000
 7J5  CAZ   NBF  CAR   122.26  3.000
 7J5  CAS   NBF  CAR   121.96  3.000
 7J5  CBC   NBG  CAZ   126.46  3.000
 7J5  CBC   NBG  CAT   122.08  3.000
 7J5  CAZ   NBG  CAT   110.42  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
 7J5  CONST_01  CAM   CBC  CAH  CAG     0.00   0.0  0
 7J5  CONST_02  CAM   CBD  NAV  CAG     0.00   0.0  0
 7J5  CONST_03  CBD   NAV  CAG  CAH     0.00   0.0  0
 7J5  CONST_04  CBD   CAM  CBC  CAH     0.00   0.0  0
 7J5  CONST_05  CAL   CBB  CAK  CAI     0.00   0.0  0
 7J5  CONST_06  CAL   CAJ  CBA  CAI     0.00   0.0  0
 7J5  CONST_07  CAK   CBB  CAL  CAJ     0.00   0.0  0
 7J5  CONST_08  CAK   CAI  CBA  CAJ     0.00   0.0  0
 7J5  CONST_09  CBC   CAH  CAG  NAV     0.00   0.0  0
 7J5  CONST_10  CBC   CAM  CBD  NAV     0.00   0.0  0
 7J5  CONST_11  CBB   CAK  CAI  CBA     0.00   0.0  0
 7J5  CONST_12  CBB   CAL  CAJ  CBA     0.00   0.0  0
 7J5  CONST_13  NBG   CBC  CAH  CAG   180.00   0.0  0
 7J5  CONST_14  NBG   CBC  CAM  CBD   180.00   0.0  0
 7J5  CONST_16  CBC   NBG  CAT  CAS   180.00   0.0  0
 7J5  CONST_17  NBG   CAZ  NBF  CAS     0.00   0.0  0
 7J5  CONST_19  NBF   CAZ  NBG  CAT     0.00   0.0  0
 7J5  CONST_20  NBF   CAZ  NBG  CBC   180.00   0.0  0
 7J5  CONST_22  CAK   CAI  CBA  CAF   180.00   0.0  0
 7J5  CONST_23  CAL   CAJ  CBA  CAF   180.00   0.0  0
 7J5  CONST_24  CAY   CBD  NAV  CAG   180.00   0.0  0
 7J5  CONST_25  OAX   CBB  CAK  CAI   180.00   0.0  0
 7J5  CONST_26  OAX   CBB  CAL  CAJ   180.00   0.0  0
 7J5  CONST_27  CBC   CAM  CBD  CAY   180.00   0.0  0
 7J5  CONST_28  CAT   CAS  NBF  CAR   180.00   0.0  0
 7J5  CONST_29  NBG   CAZ  NBF  CAR   180.00   0.0  0
 7J5  CONST_30  OAE   CAZ  NBF  CAS   180.00   0.0  0
 7J5  CONST_31  OAE   CAZ  NBG  CAT   180.00   0.0  0
 7J5  CONST_32  CBC   NBG  CAZ  OAE     0.00   0.0  0
 7J5  CONST_33  HAM   CAM  CBC  CAH   180.00   0.0  0
 7J5  CONST_34  HAJ   CAJ  CBA  CAI   180.00   0.0  0
 7J5  CONST_35  HAI   CAI  CBA  CAJ   180.00   0.0  0
 7J5  CONST_36  HAL   CAL  CBB  CAK   180.00   0.0  0
 7J5  CONST_37  HAK   CAK  CBB  CAL   180.00   0.0  0
 7J5  CONST_38  HAH   CAH  CBC  CAM   180.00   0.0  0
 7J5  CONST_39  HAG   CAG  CAH  CBC   180.00   0.0  0
 7J5  CONST_40  OAE   CAZ  NBF  CAR     0.00   0.0  0
 7J5  CONST_41  CBA   CAF  NAU  OAW   180.00   0.0  0
 7J5  CONST_42  HAC1  NAC  CAY  CBD   180.00   0.0  0
 7J5  CONST_43  HAC2  NAC  CAY  CBD     0.00   0.0  0
 7J5  CONST_44  HAF   CAF  NAU  OAW     0.00   0.0  0
 7J5  Var_01    CAT   NBG  CBC  CAH     4.40  30.0  2
 7J5  Var_02    HAS1  CAS  NBF  CAZ  -139.99  30.0  1
 7J5  Var_03    HAT1  CAT  NBG  CAZ  -137.58  30.0  1
 7J5  Var_04    NAU   CAF  CBA  CAI  -179.31  30.0  2
 7J5  Var_05    NAC   CAY  CBD  CAM   179.82  30.0  2
 7J5  Var_06    CAS   NBF  CAR  CAQ    74.27  30.0  3
 7J5  Var_07    NBF   CAR  CAQ  CBE  -173.02  30.0  3
 7J5  Var_08    HAO1  CAO  OAX  CBB    56.40  30.0  1
 7J5  Var_09    CBE   CAP  CAO  OAX   177.84  30.0  3
 7J5  Var_10    HAN1  CAN  OAW  NAU    60.99  30.0  1
 7J5  Var_11    HAA1  CAA  CAN  OAW   -60.46  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
 7J5  chir_01  CBE  CAB  CAP  CAQ  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
 7J5  plan-1  CAG   0.020
 7J5  plan-1  CAH   0.020
 7J5  plan-1  CAM   0.020
 7J5  plan-1  CAY   0.020
 7J5  plan-1  NAV   0.020
 7J5  plan-1  CBC   0.020
 7J5  plan-1  CBD   0.020
 7J5  plan-1  NBG   0.020
 7J5  plan-1  HAG   0.020
 7J5  plan-1  HAH   0.020
 7J5  plan-1  HAM   0.020
 7J5  plan-2  CAF   0.020
 7J5  plan-2  CAI   0.020
 7J5  plan-2  CAJ   0.020
 7J5  plan-2  CAK   0.020
 7J5  plan-2  CAL   0.020
 7J5  plan-2  OAX   0.020
 7J5  plan-2  CBA   0.020
 7J5  plan-2  CBB   0.020
 7J5  plan-2  HAI   0.020
 7J5  plan-2  HAK   0.020
 7J5  plan-2  HAJ   0.020
 7J5  plan-2  HAL   0.020
 7J5  plan-3  CAY   0.020
 7J5  plan-3  NAC   0.020
 7J5  plan-3  OAD   0.020
 7J5  plan-3  CBD   0.020
 7J5  plan-3  HAC1  0.020
 7J5  plan-3  HAC2  0.020
 7J5  plan-4  CAR   0.020
 7J5  plan-4  CAS   0.020
 7J5  plan-4  CAT   0.020
 7J5  plan-4  CAZ   0.020
 7J5  plan-4  OAE   0.020
 7J5  plan-4  CBC   0.020
 7J5  plan-4  NBF   0.020
 7J5  plan-4  NBG   0.020
 7J5  plan-5  CAF   0.020
 7J5  plan-5  NAU   0.020
 7J5  plan-5  OAW   0.020
 7J5  plan-5  CBA   0.020
 7J5  plan-5  HAF   0.020

