# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 05:07:33 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: ~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(nn(CCCCCO)c1c2ccccc2)C(=O)NC34CC5CC(CC(C5)C3)C4
#
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
 9JU  9JU  ~{N}-(1-adamantyl)-4-methyl-1-(5-oxidanylpentyl)-5-phenyl-pyrazole-3-carboxamide  ligand  66  31  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9JU
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
 9JU  CAW  C  CH2   0  -0.466  -4.0121   1.6579  -0.8383
 9JU  CAX  C  CH1   0  -0.249  -5.4836   2.0655  -0.7652
 9JU  CBE  C  CH2   0  -0.418  -6.3439   0.9766  -1.4089
 9JU  CAY  C  CH2   0  -0.417  -5.8881   2.2409   0.6999
 9JU  CAZ  C  CH1   0  -0.254  -5.6743   0.9233   1.4461
 9JU  CBA  C  CH2   0  -0.421  -4.1978   0.5237   1.3733
 9JU  CBB  C  CH2   0  -0.418  -6.5308  -0.1702   0.8037
 9JU  CBC  C  CH1   0  -0.254  -6.1293  -0.3412  -0.6631
 9JU  CBD  C  CH2   0  -0.424  -4.6543  -0.7433  -0.7469
 9JU  CAV  C  CT    0   0.183  -3.7802   0.3366  -0.0925
 9JU  NAT  N  NH1   0  -0.708  -2.3579   0.0377  -0.2185
 9JU  CAM  C  C     0   0.514  -1.7075  -1.0337   0.2590
 9JU  OAU  O  O     0  -0.494  -2.2307  -1.9597   0.8682
 9JU  CAJ  C  CR5   0   0.139  -0.2489  -1.0402  -0.0085
 9JU  CAK  C  CR5   0  -0.197   0.6652  -2.0847   0.2377
 9JU  CAL  C  CH3   0  -0.736   0.4221  -3.4420   0.8032
 9JU  NAI  N  N     0  -0.309   0.3525   0.0088  -0.5484
 9JU  NAH  N  NR5   0  -0.326   1.6200  -0.3251  -0.6764
 9JU  CAN  C  CH2   0  -0.299   2.5870   0.6766  -1.0833
 9JU  CAO  C  CH2   0  -0.430   3.2126   1.3917   0.1058
 9JU  CAP  C  CH2   0  -0.436   4.1982   2.4611  -0.3458
 9JU  CAQ  C  CH2   0  -0.454   4.8544   3.1827   0.8238
 9JU  CAR  C  CH2   0  -0.137   5.8291   4.2444   0.3539
 9JU  OAS  O  OH1   0  -0.675   6.4075   4.8747   1.4773
 9JU  CAG  C  CR5   0   0.421   1.8692  -1.5751  -0.2096
 9JU  CAE  C  CR6   0   0.020   3.2014  -2.1933  -0.2343
 9JU  CAD  C  CR16  0  -0.283   3.8193  -2.5641   0.9589
 9JU  CAC  C  CR16  0  -0.242   5.0675  -3.1706   0.9455
 9JU  CAB  C  CR16  0  -0.257   5.7135  -3.4089  -0.2602
 9JU  CAA  C  CR16  0  -0.244   5.1042  -3.0426  -1.4537
 9JU  CAF  C  CR16  0  -0.289   3.8536  -2.4428  -1.4419
 9JU  H1   H  HCH2  0   0.237  -3.7046   1.5430  -1.8841
 9JU  H2   H  HCH2  0   0.237  -3.3817   2.4419  -0.4029
 9JU  H3   H  HCH1  0   0.229  -5.6183   3.0085  -1.3021
 9JU  H4   H  HCH2  0   0.224  -7.4001   1.2628  -1.3788
 9JU  H5   H  HCH2  0   0.223  -6.0753   0.8599  -2.4639
 9JU  H6   H  HCH2  0   0.223  -5.2957   3.0373   1.1611
 9JU  H7   H  HCH2  0   0.224  -6.9367   2.5477   0.7666
 9JU  H8   H  HCH1  0   0.226  -5.9578   1.0456   2.4956
 9JU  H9   H  HCH2  0   0.224  -3.5710   1.2970   1.8294
 9JU  H10  H  HCH2  0   0.237  -4.0313  -0.3979   1.9347
 9JU  H11  H  HCH2  0   0.223  -6.4071  -1.1143   1.3440
 9JU  H12  H  HCH2  0   0.223  -7.5910   0.0948   0.8744
 9JU  H13  H  HCH1  0   0.226  -6.7367  -1.1273  -1.1214
 9JU  H14  H  HCH2  0   0.240  -4.4987  -1.7058  -0.2570
 9JU  H15  H  HCH2  0   0.223  -4.3542  -0.8621  -1.7936
 9JU  H16  H  HNH1  0   0.400  -1.7931   0.7254  -0.6946
 9JU  H17  H  HCH3  0   0.243  -0.3660  -3.9647   0.2627
 9JU  H18  H  HCH3  0   0.234   1.3245  -4.0494   0.7501
 9JU  H19  H  HCH3  0   0.241   0.1155  -3.3931   1.8479
 9JU  H20  H  HCH2  0   0.262   3.3560   0.1953  -1.6862
 9JU  H21  H  HCH2  0   0.271   2.0618   1.3802  -1.7281
 9JU  H22  H  HCH2  0   0.235   2.4228   1.8432   0.7124
 9JU  H23  H  HCH2  0   0.232   3.7255   0.6633   0.7412
 9JU  H24  H  HCH2  0   0.223   4.9699   2.0012  -0.9718
 9JU  H25  H  HCH2  0   0.224   3.6811   3.1873  -0.9815
 9JU  H26  H  HCH2  0   0.222   4.0843   3.6468   1.4476
 9JU  H27  H  HCH2  0   0.223   5.3793   2.4573   1.4531
 9JU  H28  H  HCH2  0   0.187   6.5942   3.7758  -0.2802
 9JU  H29  H  HCH2  0   0.189   5.2967   4.9667  -0.2796
 9JU  H30  H  HOH1  0   0.452   6.9931   5.5683   1.1615
 9JU  H31  H  HCR6  0   0.259   3.3235  -2.3701   1.9017
 9JU  H32  H  HCR6  0   0.261   5.5366  -3.4517   1.8791
 9JU  H33  H  HCR6  0   0.261   6.6873  -3.8813  -0.2709
 9JU  H34  H  HCR6  0   0.262   5.5994  -3.2306  -2.3973
 9JU  H35  H  HCR6  0   0.263   3.3763  -2.1805  -2.3782

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
 9JU  CAY  CAX  single    1.530  0.020  1.530
 9JU  CAY  CAZ  single    1.529  0.020  1.529
 9JU  CAX  CBE  single    1.530  0.020  1.530
 9JU  CAX  CAW  single    1.529  0.020  1.529
 9JU  CBE  CBC  single    1.529  0.020  1.529
 9JU  CAZ  CBB  single    1.530  0.020  1.530
 9JU  CAZ  CBA  single    1.531  0.020  1.531
 9JU  CAW  CAV  single    1.535  0.020  1.535
 9JU  CBB  CBC  single    1.530  0.020  1.530
 9JU  CAR  OAS  single    1.412  0.020  1.412
 9JU  CAR  CAQ  single    1.516  0.020  1.516
 9JU  CBA  CAV  single    1.536  0.020  1.536
 9JU  CBC  CBD  single    1.531  0.020  1.531
 9JU  CAV  CBD  single    1.536  0.020  1.536
 9JU  CAV  NAT  single    1.459  0.020  1.459
 9JU  CAQ  CAP  single    1.523  0.020  1.523
 9JU  NAT  CAM  single    1.341  0.020  1.341
 9JU  CAP  CAO  single    1.523  0.020  1.523
 9JU  OAU  CAM  double    1.226  0.020  1.226
 9JU  CAM  CAJ  single    1.483  0.020  1.483
 9JU  NAI  CAJ  aromatic  1.324  0.020  1.324
 9JU  NAI  NAH  aromatic  1.317  0.020  1.317
 9JU  CAJ  CAK  aromatic  1.410  0.020  1.410
 9JU  CAO  CAN  single    1.522  0.020  1.522
 9JU  NAH  CAN  single    1.451  0.020  1.451
 9JU  NAH  CAG  aromatic  1.357  0.020  1.357
 9JU  CAK  CAL  single    1.490  0.020  1.490
 9JU  CAK  CAG  aromatic  1.382  0.020  1.382
 9JU  CAG  CAE  single    1.469  0.020  1.469
 9JU  CAF  CAE  aromatic  1.395  0.020  1.395
 9JU  CAF  CAA  aromatic  1.387  0.020  1.387
 9JU  CAE  CAD  aromatic  1.394  0.020  1.394
 9JU  CAA  CAB  aromatic  1.389  0.020  1.389
 9JU  CAD  CAC  aromatic  1.388  0.020  1.388
 9JU  CAB  CAC  aromatic  1.388  0.020  1.388
 9JU  CAW  H1   single    0.970  0.020  1.090
 9JU  CAW  H2   single    0.970  0.020  1.090
 9JU  CAX  H3   single    0.970  0.020  1.090
 9JU  CBE  H4   single    0.970  0.020  1.090
 9JU  CBE  H5   single    0.970  0.020  1.090
 9JU  CAY  H6   single    0.970  0.020  1.090
 9JU  CAY  H7   single    0.970  0.020  1.090
 9JU  CAZ  H8   single    0.970  0.020  1.090
 9JU  CBA  H9   single    0.970  0.020  1.090
 9JU  CBA  H10  single    0.970  0.020  1.090
 9JU  CBB  H11  single    0.970  0.020  1.090
 9JU  CBB  H12  single    0.970  0.020  1.090
 9JU  CBC  H13  single    0.970  0.020  1.090
 9JU  CBD  H14  single    0.970  0.020  1.090
 9JU  CBD  H15  single    0.970  0.020  1.090
 9JU  NAT  H16  single    0.860  0.020  1.020
 9JU  CAL  H17  single    0.970  0.020  1.090
 9JU  CAL  H18  single    0.970  0.020  1.090
 9JU  CAL  H19  single    0.970  0.020  1.090
 9JU  CAN  H20  single    0.970  0.020  1.090
 9JU  CAN  H21  single    0.970  0.020  1.090
 9JU  CAO  H22  single    0.970  0.020  1.090
 9JU  CAO  H23  single    0.970  0.020  1.090
 9JU  CAP  H24  single    0.970  0.020  1.090
 9JU  CAP  H25  single    0.970  0.020  1.090
 9JU  CAQ  H26  single    0.970  0.020  1.090
 9JU  CAQ  H27  single    0.970  0.020  1.090
 9JU  CAR  H28  single    0.970  0.020  1.090
 9JU  CAR  H29  single    0.970  0.020  1.090
 9JU  OAS  H30  single    0.850  0.020  0.980
 9JU  CAD  H31  single    0.930  0.020  1.080
 9JU  CAC  H32  single    0.930  0.020  1.080
 9JU  CAB  H33  single    0.930  0.020  1.080
 9JU  CAA  H34  single    0.930  0.020  1.080
 9JU  CAF  H35  single    0.930  0.020  1.080

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
 9JU  H2   CAW  H1   107.01  3.000
 9JU  H2   CAW  CAV  109.62  3.000
 9JU  H1   CAW  CAV  109.33  3.000
 9JU  H2   CAW  CAX  110.11  3.000
 9JU  H1   CAW  CAX  110.10  3.000
 9JU  CAV  CAW  CAX  110.59  3.000
 9JU  H3   CAX  CAY  109.80  3.000
 9JU  H3   CAX  CBE  109.75  3.000
 9JU  CAY  CAX  CBE  109.63  3.000
 9JU  H3   CAX  CAW  108.96  3.000
 9JU  CBE  CAX  CAW  109.36  3.000
 9JU  CAY  CAX  CAW  109.32  3.000
 9JU  H5   CBE  H4   106.92  3.000
 9JU  H5   CBE  CBC  110.10  3.000
 9JU  H4   CBE  CBC  110.32  3.000
 9JU  H5   CBE  CAX  110.08  3.000
 9JU  H4   CBE  CAX  110.18  3.000
 9JU  CBC  CBE  CAX  109.22  3.000
 9JU  H7   CAY  H6   106.79  3.000
 9JU  H7   CAY  CAZ  110.22  3.000
 9JU  H6   CAY  CAZ  110.22  3.000
 9JU  H7   CAY  CAX  110.11  3.000
 9JU  H6   CAY  CAX  110.11  3.000
 9JU  CAZ  CAY  CAX  109.36  3.000
 9JU  H8   CAZ  CBB  109.73  3.000
 9JU  H8   CAZ  CBA  108.94  3.000
 9JU  CBB  CAZ  CBA  109.46  3.000
 9JU  H8   CAZ  CAY  109.61  3.000
 9JU  CBA  CAZ  CAY  109.66  3.000
 9JU  CBB  CAZ  CAY  109.42  3.000
 9JU  H10  CBA  H9   107.14  3.000
 9JU  H10  CBA  CAV  110.27  3.000
 9JU  H9   CBA  CAV  109.15  3.000
 9JU  H10  CBA  CAZ  110.05  3.000
 9JU  H9   CBA  CAZ  110.35  3.000
 9JU  CAV  CBA  CAZ  109.84  3.000
 9JU  H12  CBB  H11  106.63  3.000
 9JU  H12  CBB  CBC  110.06  3.000
 9JU  H11  CBB  CBC  110.31  3.000
 9JU  H12  CBB  CAZ  109.99  3.000
 9JU  H11  CBB  CAZ  110.22  3.000
 9JU  CBC  CBB  CAZ  109.59  3.000
 9JU  H13  CBC  CBD  108.86  3.000
 9JU  H13  CBC  CBB  109.64  3.000
 9JU  CBD  CBC  CBB  109.54  3.000
 9JU  H13  CBC  CBE  109.70  3.000
 9JU  CBD  CBC  CBE  109.56  3.000
 9JU  CBB  CBC  CBE  109.53  3.000
 9JU  H15  CBD  H14  107.12  3.000
 9JU  H15  CBD  CAV  109.12  3.000
 9JU  H14  CBD  CAV  110.36  3.000
 9JU  H15  CBD  CBC  110.16  3.000
 9JU  H14  CBD  CBC  110.15  3.000
 9JU  CAV  CBD  CBC  109.90  3.000
 9JU  NAT  CAV  CBD  111.97  3.000
 9JU  NAT  CAV  CBA  111.87  3.000
 9JU  CBD  CAV  CBA  109.73  3.000
 9JU  NAT  CAV  CAW  106.36  3.000
 9JU  CBD  CAV  CAW  108.20  3.000
 9JU  CBA  CAV  CAW  108.53  3.000
 9JU  H16  NAT  CAM  116.16  3.000
 9JU  H16  NAT  CAV  116.54  3.000
 9JU  CAM  NAT  CAV  127.28  3.000
 9JU  CAJ  CAM  OAU  120.41  3.000
 9JU  CAJ  CAM  NAT  114.60  3.000
 9JU  OAU  CAM  NAT  124.99  3.000
 9JU  NAI  CAJ  CAK  111.32  3.000
 9JU  CAK  CAJ  CAM  127.56  3.000
 9JU  NAI  CAJ  CAM  121.12  3.000
 9JU  CAG  CAK  CAL  126.93  3.000
 9JU  CAG  CAK  CAJ  103.61  3.000
 9JU  CAL  CAK  CAJ  129.44  3.000
 9JU  H19  CAL  H18  107.75  3.000
 9JU  H19  CAL  H17  107.08  3.000
 9JU  H18  CAL  H17  107.92  3.000
 9JU  H19  CAL  CAK  111.64  3.000
 9JU  H18  CAL  CAK  110.74  3.000
 9JU  H17  CAL  CAK  111.52  3.000
 9JU  NAH  NAI  CAJ  106.01  3.000
 9JU  CAG  NAH  CAN  127.59  3.000
 9JU  CAG  NAH  NAI  112.14  3.000
 9JU  CAN  NAH  NAI  119.59  3.000
 9JU  H21  CAN  H20  107.34  3.000
 9JU  H21  CAN  CAO  110.93  3.000
 9JU  H20  CAN  CAO  110.47  3.000
 9JU  H21  CAN  NAH  106.90  3.000
 9JU  H20  CAN  NAH  108.71  3.000
 9JU  CAO  CAN  NAH  112.29  3.000
 9JU  H23  CAO  H22  106.93  3.000
 9JU  H23  CAO  CAP  109.65  3.000
 9JU  H22  CAO  CAP  110.00  3.000
 9JU  H23  CAO  CAN  109.49  3.000
 9JU  H22  CAO  CAN  109.29  3.000
 9JU  CAP  CAO  CAN  111.37  3.000
 9JU  H25  CAP  H24  106.23  3.000
 9JU  H25  CAP  CAQ  109.58  3.000
 9JU  H24  CAP  CAQ  109.53  3.000
 9JU  H25  CAP  CAO  109.41  3.000
 9JU  H24  CAP  CAO  109.31  3.000
 9JU  CAQ  CAP  CAO  112.57  3.000
 9JU  H27  CAQ  H26  106.91  3.000
 9JU  H27  CAQ  CAR  109.52  3.000
 9JU  H26  CAQ  CAR  109.39  3.000
 9JU  H27  CAQ  CAP  109.53  3.000
 9JU  H26  CAQ  CAP  109.60  3.000
 9JU  CAR  CAQ  CAP  111.77  3.000
 9JU  H29  CAR  H28  106.57  3.000
 9JU  H29  CAR  OAS  111.34  3.000
 9JU  H28  CAR  OAS  111.36  3.000
 9JU  H29  CAR  CAQ  109.13  3.000
 9JU  H28  CAR  CAQ  109.14  3.000
 9JU  OAS  CAR  CAQ  109.23  3.000
 9JU  H30  OAS  CAR  108.07  3.000
 9JU  CAE  CAG  NAH  123.25  3.000
 9JU  CAE  CAG  CAK  129.83  3.000
 9JU  NAH  CAG  CAK  106.91  3.000
 9JU  CAF  CAE  CAD  119.09  3.000
 9JU  CAD  CAE  CAG  119.97  3.000
 9JU  CAF  CAE  CAG  120.93  3.000
 9JU  H31  CAD  CAC  119.90  3.000
 9JU  H31  CAD  CAE  119.65  3.000
 9JU  CAC  CAD  CAE  120.44  3.000
 9JU  H32  CAC  CAB  120.20  3.000
 9JU  H32  CAC  CAD  119.68  3.000
 9JU  CAB  CAC  CAD  120.13  3.000
 9JU  H33  CAB  CAA  120.08  3.000
 9JU  H33  CAB  CAC  120.14  3.000
 9JU  CAA  CAB  CAC  119.78  3.000
 9JU  H34  CAA  CAF  119.68  3.000
 9JU  H34  CAA  CAB  120.17  3.000
 9JU  CAF  CAA  CAB  120.15  3.000
 9JU  H35  CAF  CAA  119.65  3.000
 9JU  H35  CAF  CAE  119.93  3.000
 9JU  CAA  CAF  CAE  120.42  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
 9JU  CONST_01  CAG  NAH  NAI  CAJ     0.00   0.0  0
 9JU  CONST_02  NAH  CAG  CAK  CAJ     0.00   0.0  0
 9JU  CONST_03  CAE  CAG  CAK  CAJ   180.00   0.0  0
 9JU  CONST_04  NAH  NAI  CAJ  CAK     0.00   0.0  0
 9JU  CONST_05  NAI  NAH  CAG  CAK     0.00   0.0  0
 9JU  CONST_08  CAG  CAK  CAJ  NAI     0.00   0.0  0
 9JU  CONST_09  CAE  CAG  NAH  NAI   180.00   0.0  0
 9JU  CONST_12  CAA  CAF  CAE  CAG   180.00   0.0  0
 9JU  CONST_13  CAC  CAD  CAE  CAG   180.00   0.0  0
 9JU  CONST_14  CAB  CAA  CAF  CAE     0.00   0.0  0
 9JU  CONST_15  CAB  CAC  CAD  CAE     0.00   0.0  0
 9JU  CONST_16  CAA  CAF  CAE  CAD     0.00   0.0  0
 9JU  CONST_17  CAA  CAB  CAC  CAD     0.00   0.0  0
 9JU  CONST_18  CAF  CAE  CAD  CAC     0.00   0.0  0
 9JU  CONST_19  CAF  CAA  CAB  CAC     0.00   0.0  0
 9JU  CONST_20  NAH  NAI  CAJ  CAM   180.00   0.0  0
 9JU  CONST_21  CAG  CAK  CAJ  CAM   180.00   0.0  0
 9JU  CONST_22  CAN  NAH  NAI  CAJ   180.00   0.0  0
 9JU  CONST_23  CAN  NAH  CAG  CAK   180.00   0.0  0
 9JU  CONST_24  NAI  CAJ  CAK  CAL   180.00   0.0  0
 9JU  CONST_25  NAH  CAG  CAK  CAL   180.00   0.0  0
 9JU  CONST_26  CAE  CAG  CAK  CAL     0.00   0.0  0
 9JU  CONST_27  CAE  CAG  NAH  CAN     0.00   0.0  0
 9JU  CONST_28  H35  CAF  CAE  CAG     0.00   0.0  0
 9JU  CONST_29  H31  CAD  CAE  CAG     0.00   0.0  0
 9JU  CONST_30  H34  CAA  CAF  CAE   180.00   0.0  0
 9JU  CONST_31  H32  CAC  CAD  CAE   180.00   0.0  0
 9JU  CONST_32  H33  CAB  CAC  CAD   180.00   0.0  0
 9JU  CONST_33  CAJ  CAM  NAT  CAV   180.00   0.0  0
 9JU  CONST_34  OAU  CAM  NAT  CAV     0.00   0.0  0
 9JU  CONST_35  H16  NAT  CAM  CAJ     0.00   0.0  0
 9JU  Var_01    NAI  CAJ  CAM  NAT     6.89  30.0  2
 9JU  Var_02    CAO  CAN  NAH  NAI    90.94  30.0  2
 9JU  Var_03    H17  CAL  CAK  CAJ    52.91  30.0  2
 9JU  Var_04    CAP  CAO  CAN  NAH  -178.60  30.0  2
 9JU  Var_05    CAQ  CAP  CAO  CAN  -179.27  30.0  1
 9JU  Var_06    CAR  CAQ  CAP  CAO  -179.88  30.0  2
 9JU  Var_07    OAS  CAR  CAQ  CAP  -179.82  30.0  1

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
 9JU  chir_01  CAX  CAY  CBE  CAW  positiv
 9JU  chir_02  CAZ  CAY  CBB  CBA  negativ
 9JU  chir_03  CBC  CBE  CBB  CBD  positiv
 9JU  chir_04  CAV  CBD  CBA  CAW  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
 9JU  plan-1  CAM  0.020
 9JU  plan-1  CAJ  0.020
 9JU  plan-1  CAK  0.020
 9JU  plan-1  CAL  0.020
 9JU  plan-1  NAI  0.020
 9JU  plan-1  NAH  0.020
 9JU  plan-1  CAN  0.020
 9JU  plan-1  CAG  0.020
 9JU  plan-1  CAE  0.020
 9JU  plan-2  CAG  0.020
 9JU  plan-2  CAE  0.020
 9JU  plan-2  CAD  0.020
 9JU  plan-2  CAC  0.020
 9JU  plan-2  CAB  0.020
 9JU  plan-2  CAA  0.020
 9JU  plan-2  CAF  0.020
 9JU  plan-2  H31  0.020
 9JU  plan-2  H32  0.020
 9JU  plan-2  H33  0.020
 9JU  plan-2  H34  0.020
 9JU  plan-2  H35  0.020
 9JU  plan-3  CAV  0.020
 9JU  plan-3  NAT  0.020
 9JU  plan-3  CAM  0.020
 9JU  plan-3  OAU  0.020
 9JU  plan-3  CAJ  0.020
 9JU  plan-3  H16  0.020

