# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:38:40 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
#
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
 3FY  3FY  N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide  ligand  64  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3FY
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
 3FY  CAA   C   CH3   0  -0.757   2.7578  -0.8117   3.5630
 3FY  CAB   C   CH3   0  -0.520   4.8032  -1.7209  -3.6855
 3FY  CAC   C   CH3   0  -0.544   1.6039   4.4891   1.2107
 3FY  OAD   O   OS    0  -0.632  -0.2465   0.7411  -1.5010
 3FY  OAE   O   OS    0  -0.661  -0.1814  -1.7715  -1.4559
 3FY  CAG   C   CR16  0  -0.250   5.0922  -2.7016   1.2715
 3FY  CAH   C   CR16  0  -0.256   4.2478  -3.1504   0.2648
 3FY  CAI   C   CR16  0  -0.284   4.5738  -1.9529   2.3137
 3FY  CAJ   C   CR16  0  -0.217  -4.4486   0.8773   0.1822
 3FY  CAK   C   CR16  0  -0.216  -3.4438  -1.0529   1.1782
 3FY  CAL   C   CR16  0  -0.275   2.9057  -2.8190   0.3113
 3FY  CAM   C   CR16  0  -0.348  -3.3623   1.6418   0.5757
 3FY  CAN   C   CR16  0  -0.312  -2.3639  -0.2868   1.5719
 3FY  CAO   C   CR15  0  -0.218  -1.1438   3.8675  -1.0104
 3FY  CAP   C   CR15  0   0.083   0.8326   4.6220  -1.1429
 3FY  CAQ   C   CR15  0   0.111   4.0082   0.0977  -2.1638
 3FY  CAR   C   CR15  0  -0.042   2.5348  -1.4317  -2.6708
 3FY  CAS   C   CH2   0  -0.347   0.0014   1.2757   2.2106
 3FY  CAT   C   CH2   0  -0.302   0.9882   0.8265   1.1337
 3FY  CAU   C   CH2   0  -0.466   0.9144  -1.6652   1.2555
 3FY  CAV   C   CH2   0  -0.479  -1.2302   3.2963   1.5398
 3FY  NAW   N   N     0  -0.452  -0.2238   4.3782  -1.8744
 3FY  NAX   N   N     0  -0.415   2.9352   0.4556  -1.5113
 3FY  CAY   C   CR6   0   0.057   3.2217  -1.6058   2.3709
 3FY  CAZ   C   CR6   0  -0.156  -4.4925  -0.4733   0.4794
 3FY  CBA   C   CR6   0   0.439  -2.2813   1.0875   1.2831
 3FY  CBB   C   CR6   0   0.119   2.3792  -2.0264   1.3332
 3FY  CBC   C   CR5   0   0.320  -0.6385   3.8002   0.2596
 3FY  CBD   C   CR5   0  -0.108   2.0178  -0.4951  -1.8206
 3FY  NBE   N   NT    0  -0.498  -1.2275   1.8556   1.7183
 3FY  NBF   N   N     0  -0.555   0.6173  -0.4387   0.5139
 3FY  NBG   N   NR5   0  -0.398   3.8141  -1.0323  -2.8834
 3FY  NBH   N   NR5   0  -0.445   0.6399   4.2963   0.1520
 3FY  SBI   S   S     0   1.365   0.4187  -0.4892  -1.1154
 3FY  HAA   H   HCH3  0   0.250   3.0392   0.2394   3.4775
 3FY  HAAA  H   HCH3  0   0.245   1.6818  -0.8480   3.7181
 3FY  HAAB  H   HCH3  0   0.262   3.2256  -1.1875   4.4730
 3FY  HAB   H   HCH3  0   0.266   5.0706  -2.6700  -3.2260
 3FY  HABA  H   HCH3  0   0.270   4.4171  -1.9019  -4.6853
 3FY  HABB  H   HCH3  0   0.270   5.6925  -1.1019  -3.7594
 3FY  HAC   H   HCH3  0   0.265   1.1767   5.0679   2.0272
 3FY  HACA  H   HCH3  0   0.253   1.9651   3.5402   1.6030
 3FY  HACB  H   HCH3  0   0.277   2.4553   5.0372   0.8163
 3FY  HAG   H   HCR6  0   0.253   6.1453  -2.9516   1.2562
 3FY  HAH   H   HCR6  0   0.248   4.6291  -3.7613  -0.5432
 3FY  HAI   H   HCR6  0   0.247   5.2296  -1.6307   3.1145
 3FY  HAJ   H   HCR6  0   0.272  -5.2504   1.3567  -0.3639
 3FY  HAK   H   HCR6  0   0.270  -3.4542  -2.1056   1.4287
 3FY  HAL   H   HCR6  0   0.251   2.2433  -3.1964  -0.4575
 3FY  HAM   H   HCR6  0   0.259  -3.3793   2.6865   0.3048
 3FY  HAN   H   HCR6  0   0.252  -1.5790  -0.7896   2.1145
 3FY  HAO   H   HCR5  0   0.240  -2.1218   3.5572  -1.3446
 3FY  HAP   H   HCR5  0   0.276   1.7632   5.0456  -1.4907
 3FY  HAQ   H   HCR5  0   0.293   4.9541   0.6182  -2.1590
 3FY  HAR   H   HCR5  0   0.315   2.1194  -2.3218  -3.1119
 3FY  HAS   H   HCH2  0   0.256  -0.2108   0.4638   2.9107
 3FY  HASA  H   HCH2  0   0.265   0.5012   2.0337   2.8188
 3FY  HAT   H   HCH2  0   0.288   1.0622   1.5962   0.3690
 3FY  HATA  H   HCH2  0   0.255   1.9881   0.7381   1.5651
 3FY  HAU   H   HCH2  0   0.296   0.3514  -2.4818   0.8077
 3FY  HAUA  H   HCH2  0   0.273   0.4922  -1.5398   2.2533
 3FY  HAV   H   HCH2  0   0.288  -0.6953   3.7279   2.3886
 3FY  HAVA  H   HCH2  0   0.284  -2.2504   3.6660   1.6406
 3FY  BRAF  BR  BR    0  -0.078  -5.9653  -1.5249  -0.0706

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
 3FY  CAA   CAY   single    1.506  0.020  1.506
 3FY  CAA   HAA   single    0.970  0.020  1.090
 3FY  CAA   HAAA  single    0.970  0.020  1.090
 3FY  CAA   HAAB  single    0.970  0.020  1.090
 3FY  NBG   CAB   single    1.448  0.020  1.448
 3FY  CAB   HAB   single    0.970  0.020  1.090
 3FY  CAB   HABA  single    0.970  0.020  1.090
 3FY  CAB   HABB  single    0.970  0.020  1.090
 3FY  NBH   CAC   single    1.445  0.020  1.445
 3FY  CAC   HAC   single    0.970  0.020  1.090
 3FY  CAC   HACA  single    0.970  0.020  1.090
 3FY  CAC   HACB  single    0.970  0.020  1.090
 3FY  OAD   SBI   double    1.451  0.020  1.451
 3FY  SBI   OAE   double    1.456  0.020  1.456
 3FY  BRAF  CAZ   single    1.891  0.020  1.891
 3FY  CAI   CAG   aromatic  1.384  0.020  1.384
 3FY  CAG   CAH   aromatic  1.388  0.020  1.388
 3FY  CAG   HAG   single    0.930  0.020  1.080
 3FY  CAH   CAL   aromatic  1.383  0.020  1.383
 3FY  CAH   HAH   single    0.930  0.020  1.080
 3FY  CAI   CAY   aromatic  1.397  0.020  1.397
 3FY  CAI   HAI   single    0.930  0.020  1.080
 3FY  CAZ   CAJ   aromatic  1.384  0.020  1.384
 3FY  CAJ   CAM   aromatic  1.385  0.020  1.385
 3FY  CAJ   HAJ   single    0.930  0.020  1.080
 3FY  CAZ   CAK   aromatic  1.387  0.020  1.387
 3FY  CAK   CAN   aromatic  1.381  0.020  1.381
 3FY  CAK   HAK   single    0.930  0.020  1.080
 3FY  CBB   CAL   aromatic  1.396  0.020  1.396
 3FY  CAL   HAL   single    0.930  0.020  1.080
 3FY  CAM   CBA   aromatic  1.406  0.020  1.406
 3FY  CAM   HAM   single    0.930  0.020  1.080
 3FY  CAN   CBA   aromatic  1.407  0.020  1.407
 3FY  CAN   HAN   single    0.930  0.020  1.080
 3FY  NAW   CAO   aromatic  1.362  0.020  1.362
 3FY  CAO   CBC   aromatic  1.369  0.020  1.369
 3FY  CAO   HAO   single    0.930  0.020  1.080
 3FY  NAW   CAP   aromatic  1.308  0.020  1.308
 3FY  CAP   NBH   aromatic  1.349  0.020  1.349
 3FY  CAP   HAP   single    0.930  0.020  1.080
 3FY  NAX   CAQ   aromatic  1.306  0.020  1.306
 3FY  CAQ   NBG   aromatic  1.354  0.020  1.354
 3FY  CAQ   HAQ   single    0.930  0.020  1.080
 3FY  CBD   CAR   aromatic  1.367  0.020  1.367
 3FY  CAR   NBG   aromatic  1.357  0.020  1.357
 3FY  CAR   HAR   single    0.930  0.020  1.080
 3FY  NBE   CAS   single    1.445  0.020  1.445
 3FY  CAT   CAS   single    1.528  0.020  1.528
 3FY  CAS   HAS   single    0.970  0.020  1.090
 3FY  CAS   HASA  single    0.970  0.020  1.090
 3FY  CAT   NBF   single    1.457  0.020  1.457
 3FY  CAT   HAT   single    0.970  0.020  1.090
 3FY  CAT   HATA  single    0.970  0.020  1.090
 3FY  CBB   CAU   single    1.511  0.020  1.511
 3FY  CAU   NBF   single    1.464  0.020  1.464
 3FY  CAU   HAU   single    0.970  0.020  1.090
 3FY  CAU   HAUA  single    0.970  0.020  1.090
 3FY  CBC   CAV   single    1.498  0.020  1.498
 3FY  NBE   CAV   single    1.452  0.020  1.452
 3FY  CAV   HAV   single    0.970  0.020  1.090
 3FY  CAV   HAVA  single    0.970  0.020  1.090
 3FY  CBD   NAX   aromatic  1.357  0.020  1.357
 3FY  CAY   CBB   aromatic  1.401  0.020  1.401
 3FY  CBA   NBE   single    1.375  0.020  1.375
 3FY  CBC   NBH   aromatic  1.376  0.020  1.376
 3FY  SBI   CBD   single    1.748  0.020  1.748
 3FY  NBF   SBI   single    1.642  0.020  1.642

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
 3FY  HAAB  CAA  HAAA  107.10  3.000
 3FY  HAAB  CAA  HAA   106.66  3.000
 3FY  HAAA  CAA  HAA   107.36  3.000
 3FY  HAAB  CAA  CAY   110.30  3.000
 3FY  HAAA  CAA  CAY   113.58  3.000
 3FY  HAA   CAA  CAY   111.50  3.000
 3FY  HABB  CAB  HABA  108.85  3.000
 3FY  HABB  CAB  HAB   108.95  3.000
 3FY  HABA  CAB  HAB   109.30  3.000
 3FY  HABB  CAB  NBG   109.03  3.000
 3FY  HABA  CAB  NBG   110.25  3.000
 3FY  HAB   CAB  NBG   110.42  3.000
 3FY  HACB  CAC  HACA  108.09  3.000
 3FY  HACB  CAC  HAC   108.16  3.000
 3FY  HACA  CAC  HAC   108.87  3.000
 3FY  HACB  CAC  NBH   108.91  3.000
 3FY  HACA  CAC  NBH   111.66  3.000
 3FY  HAC   CAC  NBH   111.03  3.000
 3FY  HAG   CAG  CAI   120.00  3.000
 3FY  HAG   CAG  CAH   120.45  3.000
 3FY  CAI   CAG  CAH   119.54  3.000
 3FY  HAH   CAH  CAL   120.15  3.000
 3FY  HAH   CAH  CAG   120.63  3.000
 3FY  CAL   CAH  CAG   119.23  3.000
 3FY  HAI   CAI  CAY   118.78  3.000
 3FY  HAI   CAI  CAG   119.37  3.000
 3FY  CAY   CAI  CAG   121.85  3.000
 3FY  HAJ   CAJ  CAZ   121.15  3.000
 3FY  HAJ   CAJ  CAM   118.68  3.000
 3FY  CAZ   CAJ  CAM   120.17  3.000
 3FY  HAK   CAK  CAZ   121.06  3.000
 3FY  HAK   CAK  CAN   118.75  3.000
 3FY  CAZ   CAK  CAN   120.19  3.000
 3FY  HAL   CAL  CBB   119.14  3.000
 3FY  HAL   CAL  CAH   119.09  3.000
 3FY  CBB   CAL  CAH   121.77  3.000
 3FY  HAM   CAM  CBA   121.34  3.000
 3FY  HAM   CAM  CAJ   116.77  3.000
 3FY  CBA   CAM  CAJ   121.89  3.000
 3FY  HAN   CAN  CBA   121.07  3.000
 3FY  HAN   CAN  CAK   116.98  3.000
 3FY  CBA   CAN  CAK   121.95  3.000
 3FY  HAO   CAO  CBC   127.44  3.000
 3FY  HAO   CAO  NAW   121.59  3.000
 3FY  CBC   CAO  NAW   110.96  3.000
 3FY  HAP   CAP  NBH   121.79  3.000
 3FY  HAP   CAP  NAW   126.09  3.000
 3FY  NBH   CAP  NAW   112.12  3.000
 3FY  HAQ   CAQ  NBG   122.04  3.000
 3FY  HAQ   CAQ  NAX   125.83  3.000
 3FY  NBG   CAQ  NAX   112.13  3.000
 3FY  HAR   CAR  NBG   122.88  3.000
 3FY  HAR   CAR  CBD   132.49  3.000
 3FY  NBG   CAR  CBD   104.62  3.000
 3FY  HASA  CAS  HAS   104.34  3.000
 3FY  HASA  CAS  NBE   107.47  3.000
 3FY  HAS   CAS  NBE   110.56  3.000
 3FY  HASA  CAS  CAT   107.51  3.000
 3FY  HAS   CAS  CAT   111.00  3.000
 3FY  NBE   CAS  CAT   115.27  3.000
 3FY  HATA  CAT  HAT   105.82  3.000
 3FY  HATA  CAT  NBF   109.31  3.000
 3FY  HAT   CAT  NBF   109.44  3.000
 3FY  HATA  CAT  CAS   109.66  3.000
 3FY  HAT   CAT  CAS   109.35  3.000
 3FY  NBF   CAT  CAS   113.00  3.000
 3FY  HAUA  CAU  HAU   105.22  3.000
 3FY  HAUA  CAU  NBF   106.77  3.000
 3FY  HAU   CAU  NBF   108.38  3.000
 3FY  HAUA  CAU  CBB   110.84  3.000
 3FY  HAU   CAU  CBB   110.08  3.000
 3FY  NBF   CAU  CBB   115.04  3.000
 3FY  HAVA  CAV  HAV   104.63  3.000
 3FY  HAVA  CAV  NBE   109.08  3.000
 3FY  HAV   CAV  NBE   107.20  3.000
 3FY  HAVA  CAV  CBC   109.56  3.000
 3FY  HAV   CAV  CBC   109.75  3.000
 3FY  NBE   CAV  CBC   116.00  3.000
 3FY  CAP   NAW  CAO   105.12  3.000
 3FY  CBD   NAX  CAQ   104.45  3.000
 3FY  CBB   CAY  CAI   118.49  3.000
 3FY  CBB   CAY  CAA   124.02  3.000
 3FY  CAI   CAY  CAA   117.49  3.000
 3FY  CAK   CAZ  CAJ   119.48  3.000
 3FY  CAK   CAZ  BRAF  120.19  3.000
 3FY  CAJ   CAZ  BRAF  120.33  3.000
 3FY  NBE   CBA  CAN   121.72  3.000
 3FY  NBE   CBA  CAM   121.90  3.000
 3FY  CAN   CBA  CAM   116.32  3.000
 3FY  CAY   CBB  CAU   123.32  3.000
 3FY  CAY   CBB  CAL   119.06  3.000
 3FY  CAU   CBB  CAL   117.63  3.000
 3FY  NBH   CBC  CAV   123.74  3.000
 3FY  NBH   CBC  CAO   104.64  3.000
 3FY  CAV   CBC  CAO   131.60  3.000
 3FY  SBI   CBD  NAX   121.62  3.000
 3FY  SBI   CBD  CAR   126.84  3.000
 3FY  NAX   CBD  CAR   111.48  3.000
 3FY  CBA   NBE  CAV   120.94  3.000
 3FY  CBA   NBE  CAS   122.38  3.000
 3FY  CAV   NBE  CAS   116.21  3.000
 3FY  SBI   NBF  CAU   120.09  3.000
 3FY  SBI   NBF  CAT   118.66  3.000
 3FY  CAU   NBF  CAT   117.42  3.000
 3FY  CAR   NBG  CAQ   107.32  3.000
 3FY  CAR   NBG  CAB   126.22  3.000
 3FY  CAQ   NBG  CAB   126.41  3.000
 3FY  CBC   NBH  CAP   107.15  3.000
 3FY  CBC   NBH  CAC   127.66  3.000
 3FY  CAP   NBH  CAC   125.16  3.000
 3FY  NBF   SBI  CBD   106.85  3.000
 3FY  NBF   SBI  OAE   107.99  3.000
 3FY  CBD   SBI  OAE   106.25  3.000
 3FY  NBF   SBI  OAD   107.04  3.000
 3FY  CBD   SBI  OAD   108.37  3.000
 3FY  OAE   SBI  OAD   119.72  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
 3FY  CONST_01  CBB  CAY  CAI  CAG      0.00   0.0  0
 3FY  CONST_02  CBB  CAL  CAH  CAG      0.00   0.0  0
 3FY  CONST_03  CAY  CAI  CAG  CAH      0.00   0.0  0
 3FY  CONST_04  CAY  CBB  CAL  CAH      0.00   0.0  0
 3FY  CONST_05  CAL  CAH  CAG  CAI      0.00   0.0  0
 3FY  CONST_06  CAL  CBB  CAY  CAI      0.00   0.0  0
 3FY  CONST_07  CAN  CAK  CAZ  CAJ      0.00   0.0  0
 3FY  CONST_08  CAN  CBA  CAM  CAJ      0.00   0.0  0
 3FY  CONST_09  CAM  CAJ  CAZ  CAK      0.00   0.0  0
 3FY  CONST_10  CAM  CBA  CAN  CAK      0.00   0.0  0
 3FY  CONST_11  NBH  CAP  NAW  CAO      0.00   0.0  0
 3FY  CONST_12  CAP  NBH  CBC  CAO      0.00   0.0  0
 3FY  CONST_13  CBC  CAO  NAW  CAP      0.00   0.0  0
 3FY  CONST_14  CAR  CBD  NAX  CAQ      0.00   0.0  0
 3FY  CONST_15  CBD  CAR  NBG  CAQ      0.00   0.0  0
 3FY  CONST_16  NAX  CAQ  NBG  CAR      0.00   0.0  0
 3FY  CONST_17  NBH  CBC  CAO  NAW      0.00   0.0  0
 3FY  CONST_18  CBC  NBH  CAP  NAW      0.00   0.0  0
 3FY  CONST_19  NBG  CAR  CBD  NAX      0.00   0.0  0
 3FY  CONST_20  CBA  CAM  CAJ  CAZ      0.00   0.0  0
 3FY  CONST_21  CBA  CAN  CAK  CAZ      0.00   0.0  0
 3FY  CONST_22  NBG  CAQ  NAX  CBD      0.00   0.0  0
 3FY  CONST_23  CAG  CAI  CAY  CAA    180.00   0.0  0
 3FY  CONST_24  CAL  CBB  CAY  CAA    180.00   0.0  0
 3FY  CONST_25  NAX  CAQ  NBG  CAB    180.00   0.0  0
 3FY  CONST_26  CBD  CAR  NBG  CAB    180.00   0.0  0
 3FY  CONST_27  NAW  CAP  NBH  CAC    180.00   0.0  0
 3FY  CONST_28  CAO  CBC  NBH  CAC    180.00   0.0  0
 3FY  CONST_29  CAM  CAJ  CAZ  BRAF   180.00   0.0  0
 3FY  CONST_30  CAN  CAK  CAZ  BRAF   180.00   0.0  0
 3FY  CONST_31  CAU  CBB  CAL  CAH    180.00   0.0  0
 3FY  CONST_32  CAU  CBB  CAY  CAI    180.00   0.0  0
 3FY  CONST_33  NBE  CBA  CAM  CAJ    180.00   0.0  0
 3FY  CONST_34  NBE  CBA  CAN  CAK    180.00   0.0  0
 3FY  CONST_35  CAV  CBC  NBH  CAP    180.00   0.0  0
 3FY  CONST_36  SBI  CBD  NAX  CAQ    180.00   0.0  0
 3FY  CONST_37  NAW  CAO  CBC  CAV    180.00   0.0  0
 3FY  CONST_38  SBI  CBD  CAR  NBG    180.00   0.0  0
 3FY  CONST_39  HAL  CAL  CAH  CAG    180.00   0.0  0
 3FY  CONST_40  HAI  CAI  CAG  CAH    180.00   0.0  0
 3FY  CONST_41  HAH  CAH  CAG  CAI    180.00   0.0  0
 3FY  CONST_42  HAK  CAK  CAZ  CAJ    180.00   0.0  0
 3FY  CONST_43  HAJ  CAJ  CAZ  CAK    180.00   0.0  0
 3FY  CONST_44  HAG  CAG  CAH  CAL    180.00   0.0  0
 3FY  CONST_45  HAN  CAN  CBA  CAM    180.00   0.0  0
 3FY  CONST_46  HAM  CAM  CBA  CAN    180.00   0.0  0
 3FY  CONST_47  HAP  CAP  NAW  CAO    180.00   0.0  0
 3FY  CONST_48  HAO  CAO  NAW  CAP    180.00   0.0  0
 3FY  CONST_49  HAR  CAR  NBG  CAQ    180.00   0.0  0
 3FY  CONST_50  HAQ  CAQ  NBG  CAR    180.00   0.0  0
 3FY  CONST_51  CAS  NBE  CBA  CAM    180.00   0.0  0
 3FY  CONST_52  CAV  NBE  CBA  CAM      0.00   0.0  0
 3FY  CONST_54  CAV  NBE  CBA  CAN    180.00   0.0  0
 3FY  Var_01    CAR  CBD  SBI  OAD   -121.82  30.0  2
 3FY  Var_02    NBF  CAU  CBB  CAL    -88.94  30.0  2
 3FY  Var_03    NBE  CAV  CBC  CAO     79.07  30.0  2
 3FY  Var_04    CBC  CAV  NBE  CBA    -89.62  30.0  3
 3FY  Var_05    HAA  CAA  CAY  CAI     77.21  30.0  2
 3FY  Var_06    HAC  CAC  NBH  CAP    125.33  30.0  2
 3FY  Var_07    HAB  CAB  NBG  CAQ    110.28  30.0  2
 3FY  Var_08    CBA  NBE  CAS  CAT     80.88  30.0  3
 3FY  Var_09    CBB  CAU  NBF  CAT    -71.45  30.0  1
 3FY  Var_10    CBD  SBI  NBF  CAT     76.41  30.0  3
 3FY  Var_11    NBF  CAT  CAS  NBE    -77.53  30.0  2

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
 3FY  plan-1  CAC   0.020
 3FY  plan-1  CAO   0.020
 3FY  plan-1  CAP   0.020
 3FY  plan-1  CAV   0.020
 3FY  plan-1  NAW   0.020
 3FY  plan-1  CBC   0.020
 3FY  plan-1  NBH   0.020
 3FY  plan-1  HAO   0.020
 3FY  plan-1  HAP   0.020
 3FY  plan-2  CAB   0.020
 3FY  plan-2  CAQ   0.020
 3FY  plan-2  CAR   0.020
 3FY  plan-2  NAX   0.020
 3FY  plan-2  CBD   0.020
 3FY  plan-2  NBG   0.020
 3FY  plan-2  SBI   0.020
 3FY  plan-2  HAQ   0.020
 3FY  plan-2  HAR   0.020
 3FY  plan-3  CAA   0.020
 3FY  plan-3  CAG   0.020
 3FY  plan-3  CAH   0.020
 3FY  plan-3  CAI   0.020
 3FY  plan-3  CAL   0.020
 3FY  plan-3  CAU   0.020
 3FY  plan-3  CAY   0.020
 3FY  plan-3  CBB   0.020
 3FY  plan-3  HAG   0.020
 3FY  plan-3  HAH   0.020
 3FY  plan-3  HAI   0.020
 3FY  plan-3  HAL   0.020
 3FY  plan-4  CAJ   0.020
 3FY  plan-4  CAK   0.020
 3FY  plan-4  CAM   0.020
 3FY  plan-4  CAN   0.020
 3FY  plan-4  CAZ   0.020
 3FY  plan-4  CBA   0.020
 3FY  plan-4  NBE   0.020
 3FY  plan-4  HAJ   0.020
 3FY  plan-4  HAK   0.020
 3FY  plan-4  HAM   0.020
 3FY  plan-4  HAN   0.020
 3FY  plan-4  BRAF  0.020
 3FY  plan-5  CAS   0.020
 3FY  plan-5  CAV   0.020
 3FY  plan-5  CBA   0.020
 3FY  plan-5  NBE   0.020

