# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:49:57 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(ccc2c1)c3n(C)c(nc3c4ccncc4)c5ccc(cc5C)[S](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
 R09  R09  4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine  ligand  60  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R09
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
 R09  CAB   C  CH3   0  -0.734   3.1182   1.7138   1.9081
 R09  CAW   C  CR6   0   0.108   3.6525   0.7188   0.9212
 R09  CAQ   C  CR16  0  -0.280   4.9997   0.3746   0.9590
 R09  CBA   C  CR6   0  -0.191   5.5196  -0.5464   0.0630
 R09  SBI   S  S     0   1.216   7.2431  -0.9660   0.1505
 R09  OAE   O  OS    0  -0.667   7.6761  -1.3952  -1.1776
 R09  OAF   O  OS    0  -0.666   7.9513   0.1355   0.7992
 R09  CAD   C  CH3   0  -0.790   7.2787  -2.3739   1.2350
 R09  CAL   C  CR16  0  -0.241   4.7240  -1.1510  -0.8967
 R09  CAN   C  CR16  0  -0.259   3.3826  -0.8162  -0.9392
 R09  CBB   C  CR6   0  -0.014   2.8405   0.1081  -0.0465
 R09  CBD   C  CR5   0   0.411   1.4172   0.4512  -0.1563
 R09  NBH   N  NR5   0  -0.482   0.4186  -0.4714  -0.1941
 R09  CAC   C  CH3   0  -0.552   0.5358  -1.8949   0.0523
 R09  NAU   N  N     0  -0.437   0.9471   1.6650  -0.2797
 R09  CBC   C  CR5   0   0.087  -0.4022   1.5411  -0.4171
 R09  CAY   C  CR6   0   0.100  -1.2414   2.7208  -0.6059
 R09  CAI   C  CR16  0  -0.373  -0.8068   3.9675  -0.1544
 R09  CAG   C  CR16  0  -0.064  -1.6107   5.0772  -0.3515
 R09  NAT   N  N     0  -0.413  -2.7919   5.0369  -0.9592
 R09  CAH   C  CR16  0  -0.063  -3.2007   3.8516  -1.3998
 R09  CAJ   C  CR16  0  -0.396  -2.4758   2.6810  -1.2546
 R09  CBE   C  CR5   0   0.330  -0.7570   0.2093  -0.3583
 R09  CAZ   C  CR6   0  -0.032  -2.0597  -0.4584  -0.3870
 R09  CAS   C  CR16  0  -0.348  -3.0289  -0.1272   0.5265
 R09  CBG   C  CR66  0   0.120  -4.2994  -0.7415   0.4955
 R09  CAO   C  CR16  0  -0.298  -5.3127  -0.4114   1.4200
 R09  CAK   C  CR16  0  -0.375  -6.5377  -1.0199   1.3819
 R09  CAX   C  CR6   0   0.399  -6.8110  -2.0050   0.4027
 R09  OAV   O  O2    0  -0.470  -7.9899  -2.6448   0.3091
 R09  CAA   C  CH3   0  -0.440  -9.0151  -2.3410   1.2365
 R09  CAR   C  CR16  0  -0.429  -5.8410  -2.3459  -0.5138
 R09  CBF   C  CR66  0   0.137  -4.5778  -1.7276  -0.4863
 R09  CAP   C  CR16  0  -0.311  -3.5608  -2.0559  -1.4177
 R09  CAM   C  CR16  0  -0.275  -2.3437  -1.4406  -1.3713
 R09  HAB1  H  HCH3  0   0.260   2.9061   2.6696   1.4306
 R09  HAB2  H  HCH3  0   0.251   2.1877   1.3720   2.3611
 R09  HAB3  H  HCH3  0   0.251   3.8393   1.8874   2.7045
 R09  HAQ   H  HCR6  0   0.281   5.6395   0.8323   1.7026
 R09  HAL   H  HCR6  0   0.287   5.1308  -1.8595  -1.6050
 R09  HAD1  H  HCH3  0   0.297   6.6898  -3.1795   0.8026
 R09  HAD2  H  HCH3  0   0.312   8.3192  -2.6828   1.3321
 R09  HAD3  H  HCH3  0   0.297   6.8804  -2.0917   2.2067
 R09  HAN   H  HCR6  0   0.275   2.7549  -1.2651  -1.6981
 R09  HAC1  H  HCH3  0   0.278  -0.2999  -2.2276   0.6629
 R09  HAC2  H  HCH3  0   0.266   0.5410  -2.4628  -0.8762
 R09  HAC3  H  HCH3  0   0.281   1.4569  -2.0963   0.5911
 R09  HAI   H  HCR6  0   0.263   0.1443   4.0705   0.3500
 R09  HAJ   H  HCR6  0   0.264  -2.8714   1.7595  -1.6577
 R09  HAG   H  HCR6  0   0.261  -1.2815   6.0479   0.0030
 R09  HAH   H  HCR6  0   0.262  -4.1601   3.8270  -1.9051
 R09  HAS   H  HCR6  0   0.257  -2.8277   0.6187   1.2868
 R09  HAM   H  HCR6  0   0.259  -1.5896  -1.6904  -2.1070
 R09  HAO   H  HCR6  0   0.264  -5.1161   0.3407   2.1741
 R09  HAK   H  HCR6  0   0.285  -7.2863  -0.7359   2.1083
 R09  HAR   H  HCR6  0   0.261  -6.0500  -3.0986  -1.2652
 R09  HAA1  H  HCH3  0   0.231  -8.7112  -2.5492   2.2652
 R09  HAA2  H  HCH3  0   0.231  -9.3378  -1.2992   1.1657
 R09  HAA3  H  HCH3  0   0.262  -9.8553  -2.9826   0.9835
 R09  HAP   H  HCR6  0   0.257  -3.7615  -2.8000  -2.1786

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
 R09  CAB  CAW   single    1.500  0.020  1.500
 R09  CAW  CAQ   aromatic  1.391  0.020  1.391
 R09  CAW  CBB   aromatic  1.403  0.020  1.403
 R09  CAQ  CBA   aromatic  1.386  0.020  1.386
 R09  CBA  SBI   single    1.776  0.020  1.776
 R09  CBA  CAL   aromatic  1.385  0.020  1.385
 R09  SBI  OAE   double    1.461  0.020  1.461
 R09  SBI  OAF   double    1.461  0.020  1.461
 R09  SBI  CAD   single    1.778  0.020  1.778
 R09  CAL  CAN   aromatic  1.383  0.020  1.383
 R09  CAN  CBB   aromatic  1.395  0.020  1.395
 R09  CBB  CBD   single    1.468  0.020  1.468
 R09  CBD  NBH   aromatic  1.360  0.020  1.360
 R09  CBD  NAU   aromatic  1.307  0.020  1.307
 R09  NBH  CAC   single    1.449  0.020  1.449
 R09  NBH  CBE   aromatic  1.368  0.020  1.368
 R09  NAU  CBC   aromatic  1.362  0.020  1.362
 R09  CBC  CAY   single    1.460  0.020  1.460
 R09  CBC  CBE   aromatic  1.380  0.020  1.380
 R09  CAY  CAI   aromatic  1.395  0.020  1.395
 R09  CAY  CAJ   aromatic  1.395  0.020  1.395
 R09  CAI  CAG   aromatic  1.384  0.020  1.384
 R09  CAG  NAT   aromatic  1.329  0.020  1.329
 R09  NAT  CAH   aromatic  1.329  0.020  1.329
 R09  CAH  CAJ   aromatic  1.385  0.020  1.385
 R09  CBE  CAZ   single    1.464  0.020  1.464
 R09  CAZ  CAS   aromatic  1.372  0.020  1.372
 R09  CAZ  CAM   aromatic  1.419  0.020  1.419
 R09  CAS  CBG   aromatic  1.412  0.020  1.412
 R09  CBG  CAO   aromatic  1.411  0.020  1.411
 R09  CBG  CBF   aromatic  1.419  0.020  1.419
 R09  CAO  CAK   aromatic  1.368  0.020  1.368
 R09  CAK  CAX   aromatic  1.416  0.020  1.416
 R09  CAX  OAV   single    1.345  0.020  1.345
 R09  CAX  CAR   aromatic  1.377  0.020  1.377
 R09  OAV  CAA   single    1.415  0.020  1.415
 R09  CAR  CBF   aromatic  1.407  0.020  1.407
 R09  CBF  CAP   aromatic  1.418  0.020  1.418
 R09  CAP  CAM   aromatic  1.365  0.020  1.365
 R09  CAB  HAB1  single    0.970  0.020  1.090
 R09  CAB  HAB2  single    0.970  0.020  1.090
 R09  CAB  HAB3  single    0.970  0.020  1.090
 R09  CAQ  HAQ   single    0.930  0.020  1.080
 R09  CAL  HAL   single    0.930  0.020  1.080
 R09  CAD  HAD1  single    0.970  0.020  1.090
 R09  CAD  HAD2  single    0.970  0.020  1.090
 R09  CAD  HAD3  single    0.970  0.020  1.090
 R09  CAN  HAN   single    0.930  0.020  1.080
 R09  CAC  HAC1  single    0.970  0.020  1.090
 R09  CAC  HAC2  single    0.970  0.020  1.090
 R09  CAC  HAC3  single    0.970  0.020  1.090
 R09  CAI  HAI   single    0.930  0.020  1.080
 R09  CAJ  HAJ   single    0.930  0.020  1.080
 R09  CAG  HAG   single    0.930  0.020  1.080
 R09  CAH  HAH   single    0.930  0.020  1.080
 R09  CAS  HAS   single    0.930  0.020  1.080
 R09  CAM  HAM   single    0.930  0.020  1.080
 R09  CAO  HAO   single    0.930  0.020  1.080
 R09  CAK  HAK   single    0.930  0.020  1.080
 R09  CAR  HAR   single    0.930  0.020  1.080
 R09  CAA  HAA1  single    0.970  0.020  1.090
 R09  CAA  HAA2  single    0.970  0.020  1.090
 R09  CAA  HAA3  single    0.970  0.020  1.090
 R09  CAP  HAP   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
 R09  HAB3  CAB  HAB2  108.15  3.000
 R09  HAB3  CAB  HAB1  108.04  3.000
 R09  HAB2  CAB  HAB1  106.93  3.000
 R09  HAB3  CAB  CAW   110.57  3.000
 R09  HAB2  CAB  CAW   111.69  3.000
 R09  HAB1  CAB  CAW   111.29  3.000
 R09  CBB   CAW  CAQ   118.13  3.000
 R09  CBB   CAW  CAB   122.44  3.000
 R09  CAQ   CAW  CAB   119.43  3.000
 R09  HAQ   CAQ  CBA   120.22  3.000
 R09  HAQ   CAQ  CAW   119.11  3.000
 R09  CBA   CAQ  CAW   120.67  3.000
 R09  CAL   CBA  SBI   119.23  3.000
 R09  CAL   CBA  CAQ   121.49  3.000
 R09  SBI   CBA  CAQ   119.28  3.000
 R09  CAD   SBI  OAF   108.45  3.000
 R09  CAD   SBI  OAE   108.42  3.000
 R09  OAF   SBI  OAE   118.76  3.000
 R09  CAD   SBI  CBA   103.69  3.000
 R09  OAF   SBI  CBA   108.30  3.000
 R09  OAE   SBI  CBA   108.19  3.000
 R09  HAD3  CAD  HAD2  110.10  3.000
 R09  HAD3  CAD  HAD1  110.44  3.000
 R09  HAD2  CAD  HAD1  110.03  3.000
 R09  HAD3  CAD  SBI   109.41  3.000
 R09  HAD2  CAD  SBI   107.33  3.000
 R09  HAD1  CAD  SBI   109.47  3.000
 R09  HAL   CAL  CAN   120.22  3.000
 R09  HAL   CAL  CBA   121.57  3.000
 R09  CAN   CAL  CBA   118.20  3.000
 R09  HAN   CAN  CBB   119.88  3.000
 R09  HAN   CAN  CAL   118.92  3.000
 R09  CBB   CAN  CAL   121.18  3.000
 R09  CBD   CBB  CAN   118.93  3.000
 R09  CBD   CBB  CAW   120.72  3.000
 R09  CAN   CBB  CAW   120.33  3.000
 R09  NAU   CBD  NBH   111.29  3.000
 R09  NAU   CBD  CBB   124.92  3.000
 R09  NBH   CBD  CBB   123.74  3.000
 R09  CBE   NBH  CAC   125.34  3.000
 R09  CBE   NBH  CBD   107.26  3.000
 R09  CAC   NBH  CBD   127.02  3.000
 R09  HAC3  CAC  HAC2  108.81  3.000
 R09  HAC3  CAC  HAC1  108.45  3.000
 R09  HAC2  CAC  HAC1  108.85  3.000
 R09  HAC3  CAC  NBH   109.58  3.000
 R09  HAC2  CAC  NBH   111.58  3.000
 R09  HAC1  CAC  NBH   109.51  3.000
 R09  CBC   NAU  CBD   106.34  3.000
 R09  CBE   CBC  CAY   129.62  3.000
 R09  CBE   CBC  NAU   109.78  3.000
 R09  CAY   CBC  NAU   120.60  3.000
 R09  CAJ   CAY  CAI   116.85  3.000
 R09  CAJ   CAY  CBC   123.08  3.000
 R09  CAI   CAY  CBC   120.06  3.000
 R09  HAI   CAI  CAG   120.05  3.000
 R09  HAI   CAI  CAY   120.66  3.000
 R09  CAG   CAI  CAY   119.29  3.000
 R09  HAG   CAG  NAT   116.51  3.000
 R09  HAG   CAG  CAI   119.64  3.000
 R09  NAT   CAG  CAI   123.85  3.000
 R09  CAH   NAT  CAG   116.87  3.000
 R09  HAH   CAH  CAJ   119.52  3.000
 R09  HAH   CAH  NAT   116.54  3.000
 R09  CAJ   CAH  NAT   123.94  3.000
 R09  HAJ   CAJ  CAH   119.35  3.000
 R09  HAJ   CAJ  CAY   121.44  3.000
 R09  CAH   CAJ  CAY   119.20  3.000
 R09  CAZ   CBE  CBC   131.93  3.000
 R09  CAZ   CBE  NBH   122.68  3.000
 R09  CBC   CBE  NBH   105.33  3.000
 R09  CAM   CAZ  CAS   119.17  3.000
 R09  CAM   CAZ  CBE   120.48  3.000
 R09  CAS   CAZ  CBE   120.35  3.000
 R09  HAS   CAS  CBG   118.81  3.000
 R09  HAS   CAS  CAZ   120.12  3.000
 R09  CBG   CAS  CAZ   121.07  3.000
 R09  CBF   CBG  CAO   118.36  3.000
 R09  CBF   CBG  CAS   119.62  3.000
 R09  CAO   CBG  CAS   122.02  3.000
 R09  HAO   CAO  CAK   119.39  3.000
 R09  HAO   CAO  CBG   119.23  3.000
 R09  CAK   CAO  CBG   121.38  3.000
 R09  HAK   CAK  CAX   120.93  3.000
 R09  HAK   CAK  CAO   118.97  3.000
 R09  CAX   CAK  CAO   120.10  3.000
 R09  CAR   CAX  OAV   116.96  3.000
 R09  CAR   CAX  CAK   119.77  3.000
 R09  OAV   CAX  CAK   123.27  3.000
 R09  CAA   OAV  CAX   119.17  3.000
 R09  HAA3  CAA  HAA2  108.62  3.000
 R09  HAA3  CAA  HAA1  108.76  3.000
 R09  HAA2  CAA  HAA1  108.95  3.000
 R09  HAA3  CAA  OAV   106.30  3.000
 R09  HAA2  CAA  OAV   112.09  3.000
 R09  HAA1  CAA  OAV   111.99  3.000
 R09  HAR   CAR  CBF   119.47  3.000
 R09  HAR   CAR  CAX   119.83  3.000
 R09  CBF   CAR  CAX   120.71  3.000
 R09  CAP   CBF  CAR   121.98  3.000
 R09  CAP   CBF  CBG   118.34  3.000
 R09  CAR   CBF  CBG   119.68  3.000
 R09  HAP   CAP  CAM   119.93  3.000
 R09  HAP   CAP  CBF   119.20  3.000
 R09  CAM   CAP  CBF   120.87  3.000
 R09  HAM   CAM  CAP   119.61  3.000
 R09  HAM   CAM  CAZ   119.44  3.000
 R09  CAP   CAM  CAZ   120.94  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
 R09  CONST_01  CAL   CBA  CAQ  CAW     0.00   0.0  0
 R09  CONST_02  CAL   CAN  CBB  CAW     0.00   0.0  0
 R09  CONST_05  CAN   CBB  CAW  CAQ     0.00   0.0  0
 R09  CONST_06  CBD   CBB  CAW  CAQ   180.00   0.0  0
 R09  CONST_07  CAN   CAL  CBA  CAQ     0.00   0.0  0
 R09  CONST_08  CBB   CAW  CAQ  CBA     0.00   0.0  0
 R09  CONST_09  CBB   CAN  CAL  CBA     0.00   0.0  0
 R09  CONST_10  CBD   CBB  CAN  CAL   180.00   0.0  0
 R09  CONST_13  CBE   NBH  CBD  CBB   180.00   0.0  0
 R09  CONST_14  CBC   NAU  CBD  CBB   180.00   0.0  0
 R09  CONST_15  CBC   CBE  NBH  CBD     0.00   0.0  0
 R09  CONST_16  CAZ   CBE  NBH  CBD   180.00   0.0  0
 R09  CONST_17  CAY   CBC  NAU  CBD   180.00   0.0  0
 R09  CONST_18  CBE   CBC  NAU  CBD     0.00   0.0  0
 R09  CONST_19  CBC   NAU  CBD  NBH     0.00   0.0  0
 R09  CONST_20  NAU   CBC  CBE  NBH     0.00   0.0  0
 R09  CONST_21  CAY   CBC  CBE  NBH   180.00   0.0  0
 R09  CONST_24  CBE   NBH  CBD  NAU     0.00   0.0  0
 R09  CONST_27  CAZ   CBE  CBC  NAU   180.00   0.0  0
 R09  CONST_28  CAG   CAI  CAY  CBC   180.00   0.0  0
 R09  CONST_29  CAH   CAJ  CAY  CBC   180.00   0.0  0
 R09  CONST_32  CAZ   CBE  CBC  CAY     0.00   0.0  0
 R09  CONST_33  NAT   CAG  CAI  CAY     0.00   0.0  0
 R09  CONST_34  NAT   CAH  CAJ  CAY     0.00   0.0  0
 R09  CONST_36  CAH   CAJ  CAY  CAI     0.00   0.0  0
 R09  CONST_37  CAH   NAT  CAG  CAI     0.00   0.0  0
 R09  CONST_38  CAJ   CAY  CAI  CAG     0.00   0.0  0
 R09  CONST_39  CAJ   CAH  NAT  CAG     0.00   0.0  0
 R09  CONST_41  CBG   CAS  CAZ  CBE   180.00   0.0  0
 R09  CONST_42  CAP   CAM  CAZ  CBE   180.00   0.0  0
 R09  CONST_43  CAO   CBG  CAS  CAZ   180.00   0.0  0
 R09  CONST_44  CBF   CBG  CAS  CAZ     0.00   0.0  0
 R09  CONST_45  CBF   CAP  CAM  CAZ     0.00   0.0  0
 R09  CONST_46  CAP   CAM  CAZ  CAS     0.00   0.0  0
 R09  CONST_47  CAK   CAO  CBG  CAS   180.00   0.0  0
 R09  CONST_48  CAR   CBF  CBG  CAS   180.00   0.0  0
 R09  CONST_49  CAP   CBF  CBG  CAS     0.00   0.0  0
 R09  CONST_50  CAM   CAZ  CAS  CBG     0.00   0.0  0
 R09  CONST_51  CAX   CAK  CAO  CBG     0.00   0.0  0
 R09  CONST_52  CAX   CAR  CBF  CBG     0.00   0.0  0
 R09  CONST_53  CAM   CAP  CBF  CBG     0.00   0.0  0
 R09  CONST_54  CAR   CBF  CBG  CAO     0.00   0.0  0
 R09  CONST_55  CAP   CBF  CBG  CAO   180.00   0.0  0
 R09  CONST_56  CAR   CAX  CAK  CAO     0.00   0.0  0
 R09  CONST_57  CBF   CBG  CAO  CAK     0.00   0.0  0
 R09  CONST_58  CBF   CAR  CAX  CAK     0.00   0.0  0
 R09  CONST_59  CAP   CBF  CAR  CAX   180.00   0.0  0
 R09  CONST_60  CAM   CAP  CBF  CAR   180.00   0.0  0
 R09  CONST_61  CBA   CAQ  CAW  CAB   180.00   0.0  0
 R09  CONST_62  CAN   CBB  CAW  CAB   180.00   0.0  0
 R09  CONST_63  CBD   CBB  CAW  CAB     0.00   0.0  0
 R09  CONST_64  SBI   CBA  CAQ  CAW   180.00   0.0  0
 R09  CONST_65  CAN   CAL  CBA  SBI   180.00   0.0  0
 R09  CONST_66  CAC   NBH  CBD  CBB     0.00   0.0  0
 R09  CONST_67  NAU   CBD  NBH  CAC   180.00   0.0  0
 R09  CONST_68  CBC   CBE  NBH  CAC   180.00   0.0  0
 R09  CONST_69  CAZ   CBE  NBH  CAC     0.00   0.0  0
 R09  CONST_70  OAV   CAX  CAK  CAO   180.00   0.0  0
 R09  CONST_71  CBF   CAR  CAX  OAV   180.00   0.0  0
 R09  CONST_72  HAN   CAN  CBB  CAW   180.00   0.0  0
 R09  CONST_73  HAL   CAL  CBA  CAQ   180.00   0.0  0
 R09  CONST_74  HAQ   CAQ  CBA  CAL   180.00   0.0  0
 R09  CONST_75  HAI   CAI  CAY  CBC     0.00   0.0  0
 R09  CONST_76  HAJ   CAJ  CAY  CBC     0.00   0.0  0
 R09  CONST_77  HAG   CAG  CAI  CAY   180.00   0.0  0
 R09  CONST_78  HAH   CAH  CAJ  CAY   180.00   0.0  0
 R09  CONST_79  HAS   CAS  CAZ  CBE     0.00   0.0  0
 R09  CONST_80  HAM   CAM  CAZ  CBE     0.00   0.0  0
 R09  CONST_81  HAP   CAP  CAM  CAZ   180.00   0.0  0
 R09  CONST_82  HAO   CAO  CBG  CAS     0.00   0.0  0
 R09  CONST_83  HAK   CAK  CAO  CBG   180.00   0.0  0
 R09  CONST_84  HAR   CAR  CBF  CBG   180.00   0.0  0
 R09  Var_01    OAE   SBI  CBA  CAQ  -153.42  30.0  2
 R09  Var_02    CAR   CAX  OAV  CAA   179.33  30.0  2
 R09  Var_03    HAB1  CAB  CAW  CAQ   107.15  30.0  2
 R09  Var_04    HAC1  CAC  NBH  CBD   137.55  30.0  2
 R09  Var_05    HAD1  CAD  SBI  CBA    60.65  30.0  3
 R09  Var_06    HAA1  CAA  OAV  CAX   -60.29  30.0  3

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
 R09  plan-1  CBB  0.020
 R09  plan-1  CBD  0.020
 R09  plan-1  NBH  0.020
 R09  plan-1  CAC  0.020
 R09  plan-1  NAU  0.020
 R09  plan-1  CBC  0.020
 R09  plan-1  CAY  0.020
 R09  plan-1  CBE  0.020
 R09  plan-1  CAZ  0.020
 R09  plan-2  CAB  0.020
 R09  plan-2  CAW  0.020
 R09  plan-2  CAQ  0.020
 R09  plan-2  CBA  0.020
 R09  plan-2  SBI  0.020
 R09  plan-2  CAL  0.020
 R09  plan-2  CAN  0.020
 R09  plan-2  CBB  0.020
 R09  plan-2  CBD  0.020
 R09  plan-2  HAQ  0.020
 R09  plan-2  HAL  0.020
 R09  plan-2  HAN  0.020
 R09  plan-3  CBC  0.020
 R09  plan-3  CAY  0.020
 R09  plan-3  CAI  0.020
 R09  plan-3  CAG  0.020
 R09  plan-3  NAT  0.020
 R09  plan-3  CAH  0.020
 R09  plan-3  CAJ  0.020
 R09  plan-3  HAI  0.020
 R09  plan-3  HAJ  0.020
 R09  plan-3  HAG  0.020
 R09  plan-3  HAH  0.020
 R09  plan-4  CBE  0.020
 R09  plan-4  CAZ  0.020
 R09  plan-4  CAS  0.020
 R09  plan-4  CBG  0.020
 R09  plan-4  CAO  0.020
 R09  plan-4  CAK  0.020
 R09  plan-4  CAX  0.020
 R09  plan-4  OAV  0.020
 R09  plan-4  CAR  0.020
 R09  plan-4  CBF  0.020
 R09  plan-4  CAP  0.020
 R09  plan-4  CAM  0.020
 R09  plan-4  HAS  0.020
 R09  plan-4  HAM  0.020
 R09  plan-4  HAO  0.020
 R09  plan-4  HAK  0.020
 R09  plan-4  HAR  0.020
 R09  plan-4  HAP  0.020

