# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 17:33:31 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[4-[[1-[(4-chloranyl-1~{H}-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)N(Cc2[nH]c3cccc(Cl)c3c2)C(=O)c4n(C)c(Nc5cc(C)nc(CCC(O)=O)n5)nc14
#
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
 J4F  J4F  '3-[4-[[1-[(4-chloranyl-1~{H}-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid'  ligand  59  37  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J4F
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
 J4F  O2   O   O      0  -0.482  -52.8547  16.4479  -5.0552
 J4F  N3   N   NR6    0  -0.593  -53.1441  18.4533  -4.0656
 J4F  C4   C   CR56   0   0.455  -53.7049  19.1526  -3.0384
 J4F  N7   N   NR5    0  -0.549  -54.8252  19.5632  -1.2088
 J4F  C5   C   CR56   0   0.135  -54.4720  18.5439  -2.0781
 J4F  C6   C   CR6    0   0.567  -54.7475  17.1567  -2.0894
 J4F  C8   C   CR5    0   0.739  -54.2813  20.6839  -1.7201
 J4F  C2   C   CR6    0   0.754  -53.3552  17.1020  -4.1616
 J4F  N1   N   NR6    0  -0.604  -54.1732  16.5184  -3.1986
 J4F  N9   N   N      0  -0.483  -53.5909  20.4702  -2.8305
 J4F  CAA  C   CR5    0   0.374  -53.4238  14.2410  -2.6312
 J4F  CAB  C   CR15   0  -0.433  -52.4533  13.4342  -3.1562
 J4F  CAD  C   CH2    0  -0.440  -54.4263  15.0832  -3.3421
 J4F  CAQ  C   CH3    0  -0.564  -55.6189  19.4614  -0.0012
 J4F  CAS  C   CR6    0   0.539  -53.7398  23.0359  -1.2443
 J4F  CAU  C   CR6    0   0.393  -51.8329  24.0788  -1.8759
 J4F  CAW  C   CR6    0   0.272  -53.4489  25.3557  -0.9121
 J4F  CAX  C   CR16   0  -0.454  -54.2645  24.2484  -0.7905
 J4F  CAY  C   CH3    0  -0.719  -53.8899  26.7063  -0.4482
 J4F  CAZ  C   CH2    0  -0.505  -50.4611  23.9665  -2.4695
 J4F  CBA  C   CH2    0  -0.584  -50.3751  22.9648  -3.6088
 J4F  CBB  C   C      0   0.425  -51.3419  23.2530  -4.7728
 J4F  CBE  C   CR5    0   0.338  -52.3815  13.3318  -0.8768
 J4F  CBF  C   CR5    0   0.189  -51.7765  12.8368  -2.0544
 J4F  CBG  C   C      0  -0.183  -50.7202  11.9347  -1.9175
 J4F  CBH  C   C1     0  -0.243  -50.2864  11.5470  -0.6688
 J4F  CBI  C   C1     0  -0.294  -50.9099  12.0620   0.4791
 J4F  CBJ  C   C1     0  -0.296  -51.9592  12.9547   0.3967
 J4F  NAC  N   NR15   0  -0.727  -53.3770  14.1768  -1.2644
 J4F  NAR  N   NH1    0  -0.800  -54.4982  21.8919  -1.1197
 J4F  NAT  N   N      0  -0.446  -52.5302  22.9519  -1.7613
 J4F  NAV  N   N      0  -0.462  -52.2324  25.2713  -1.4605
 J4F  OBC  O   O      0  -0.617  -51.3763  22.3952  -5.6809
 J4F  OBD  O   OC    -1  -0.592  -51.9992  24.3110  -4.7229
 J4F  CL   CL  CL     0  -0.141  -49.9670  11.3039  -3.3462
 J4F  H1   H   HCR5   0   0.254  -52.2544  13.2866  -4.2055
 J4F  H2   H   HCH2   0   0.296  -55.4302  14.8830  -2.9715
 J4F  H3   H   HCH2   0   0.299  -54.4169  14.8333  -4.3985
 J4F  H4   H   HCH3   0   0.278  -52.2549  20.1614  -4.8522
 J4F  H5   H   HCH3   0   0.254  -51.2921  18.6908  -5.0270
 J4F  H6   H   HCH3   0   0.255  -52.7101  18.9535  -6.0574
 J4F  H7   H   HCH3   0   0.269  -55.1576  20.0431   0.7946
 J4F  H8   H   HCH3   0   0.269  -56.6348  19.8188  -0.1681
 J4F  H9   H   HCH3   0   0.288  -55.6614  18.4244   0.3098
 J4F  H10  H   HCR6   0   0.278  -55.2573  24.3190  -0.3661
 J4F  H11  H   HCH3   0   0.256  -53.2201  27.0777   0.3285
 J4F  H12  H   HCH3   0   0.255  -53.8526  27.4204  -1.2715
 J4F  H13  H   HCH3   0   0.247  -54.9024  26.6884  -0.0500
 J4F  H14  H   HCH2   0   0.244  -49.7728  23.6718  -1.6686
 J4F  H15  H   HCH2   0   0.233  -50.1447  24.9572  -2.7943
 J4F  H16  H   HCH2   0   0.222  -50.5567  21.9527  -3.2398
 J4F  H17  H   HCH2   0   0.233  -49.3517  22.9548  -3.9984
 J4F  H18  H   H      0   0.268  -49.4675  10.8476  -0.5682
 J4F  H19  H   H      0   0.259  -50.5533  11.7457   1.4503
 J4F  H20  H   H      0   0.264  -52.4350  13.3457   1.2866
 J4F  H21  H   HNR5   0   0.410  -54.0017  14.6722  -0.6469
 J4F  H22  H   HNH1   0   0.437  -55.3542  21.9884  -0.5926
 J4F  O6   O   O      0  -0.483  -55.3961  16.5232  -1.2677
 J4F  CAK  C   CH3    0  -0.553  -52.3011  19.0978  -5.0596

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
 J4F  OBC  CBB  deloc     1.250  0.020  1.250
 J4F  CBB  OBD  deloc     1.247  0.020  1.247
 J4F  CBB  CBA  single    1.540  0.020  1.540
 J4F  O2   C2   double    1.215  0.020  1.215
 J4F  CBA  CAZ  single    1.519  0.020  1.519
 J4F  CAK  N3   single    1.454  0.020  1.454
 J4F  C2   N3   single    1.371  0.020  1.371
 J4F  C2   N1   single    1.392  0.020  1.392
 J4F  N3   C4   single    1.363  0.020  1.363
 J4F  CAD  N1   single    1.464  0.020  1.464
 J4F  CAD  CAA  single    1.490  0.020  1.490
 J4F  N1   C6   single    1.403  0.020  1.403
 J4F  CAZ  CAU  single    1.499  0.020  1.499
 J4F  CL   CBG  single    1.734  0.020  1.734
 J4F  CAB  CAA  aromatic  1.367  0.020  1.367
 J4F  CAB  CBF  aromatic  1.424  0.020  1.424
 J4F  C4   N9   aromatic  1.339  0.020  1.339
 J4F  C4   C5   aromatic  1.372  0.020  1.372
 J4F  N9   C8   aromatic  1.325  0.020  1.325
 J4F  CAA  NAC  aromatic  1.369  0.020  1.369
 J4F  C6   C5   single    1.414  0.020  1.414
 J4F  C6   O6   double    1.224  0.020  1.224
 J4F  CAU  NAT  aromatic  1.330  0.020  1.330
 J4F  CAU  NAV  aromatic  1.324  0.020  1.324
 J4F  C5   N7   aromatic  1.385  0.020  1.385
 J4F  NAT  CAS  aromatic  1.318  0.020  1.318
 J4F  CBF  CBG  aromatic  1.396  0.020  1.396
 J4F  CBF  CBE  aromatic  1.413  0.020  1.413
 J4F  CBG  CBH  aromatic  1.378  0.020  1.378
 J4F  C8   N7   aromatic  1.347  0.020  1.347
 J4F  C8   NAR  single    1.366  0.020  1.366
 J4F  NAV  CAW  aromatic  1.337  0.020  1.337
 J4F  N7   CAQ  single    1.449  0.020  1.449
 J4F  CAS  NAR  single    1.378  0.020  1.378
 J4F  CAS  CAX  aromatic  1.397  0.020  1.397
 J4F  NAC  CBE  aromatic  1.362  0.020  1.362
 J4F  CBE  CBJ  aromatic  1.394  0.020  1.394
 J4F  CAW  CAX  aromatic  1.381  0.020  1.381
 J4F  CAW  CAY  single    1.495  0.020  1.495
 J4F  CBH  CBI  aromatic  1.404  0.020  1.404
 J4F  CBJ  CBI  aromatic  1.380  0.020  1.380
 J4F  CAB  H1   single    0.930  0.020  1.080
 J4F  CAD  H2   single    0.970  0.020  1.090
 J4F  CAD  H3   single    0.970  0.020  1.090
 J4F  CAK  H4   single    0.970  0.020  1.090
 J4F  CAK  H5   single    0.970  0.020  1.090
 J4F  CAK  H6   single    0.970  0.020  1.090
 J4F  CAQ  H7   single    0.970  0.020  1.090
 J4F  CAQ  H8   single    0.970  0.020  1.090
 J4F  CAQ  H9   single    0.970  0.020  1.090
 J4F  CAX  H10  single    0.930  0.020  1.080
 J4F  CAY  H11  single    0.970  0.020  1.090
 J4F  CAY  H12  single    0.970  0.020  1.090
 J4F  CAY  H13  single    0.970  0.020  1.090
 J4F  CAZ  H14  single    0.970  0.020  1.090
 J4F  CAZ  H15  single    0.970  0.020  1.090
 J4F  CBA  H16  single    0.970  0.020  1.090
 J4F  CBA  H17  single    0.970  0.020  1.090
 J4F  CBH  H18  single    0.930  0.020  1.080
 J4F  CBI  H19  single    0.930  0.020  1.080
 J4F  CBJ  H20  single    0.930  0.020  1.080
 J4F  NAC  H21  single    0.860  0.020  1.020
 J4F  NAR  H22  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
 J4F  CAK  N3   C2   118.57  3.000
 J4F  C2   N3   C4   119.67  3.000
 J4F  CAK  N3   C4   121.75  3.000
 J4F  N9   C4   C5   112.07  3.000
 J4F  C5   C4   N3   122.00  3.000
 J4F  N9   C4   N3   125.93  3.000
 J4F  CAQ  N7   C8   126.60  3.000
 J4F  CAQ  N7   C5   127.67  3.000
 J4F  C8   N7   C5   105.73  3.000
 J4F  C6   C5   N7   132.61  3.000
 J4F  N7   C5   C4   104.80  3.000
 J4F  C6   C5   C4   122.59  3.000
 J4F  O6   C6   N1   120.83  3.000
 J4F  O6   C6   C5   127.28  3.000
 J4F  N1   C6   C5   111.89  3.000
 J4F  NAR  C8   N9   126.42  3.000
 J4F  NAR  C8   N7   120.32  3.000
 J4F  N9   C8   N7   113.24  3.000
 J4F  N1   C2   N3   117.08  3.000
 J4F  N1   C2   O2   121.68  3.000
 J4F  N3   C2   O2   121.24  3.000
 J4F  CAD  N1   C2   116.41  3.000
 J4F  CAD  N1   C6   116.91  3.000
 J4F  C2   N1   C6   126.66  3.000
 J4F  C8   N9   C4   104.15  3.000
 J4F  NAC  CAA  CAD  121.73  3.000
 J4F  NAC  CAA  CAB  109.36  3.000
 J4F  CAD  CAA  CAB  128.91  3.000
 J4F  H1   CAB  CBF  127.43  3.000
 J4F  H1   CAB  CAA  125.85  3.000
 J4F  CBF  CAB  CAA  106.72  3.000
 J4F  H3   CAD  H2   107.27  3.000
 J4F  H3   CAD  CAA  109.17  3.000
 J4F  H2   CAD  CAA  110.74  3.000
 J4F  H3   CAD  N1   108.63  3.000
 J4F  H2   CAD  N1   107.83  3.000
 J4F  CAA  CAD  N1   113.01  3.000
 J4F  H9   CAQ  H8   108.74  3.000
 J4F  H9   CAQ  H7   108.56  3.000
 J4F  H8   CAQ  H7   109.38  3.000
 J4F  H9   CAQ  N7   109.15  3.000
 J4F  H8   CAQ  N7   111.10  3.000
 J4F  H7   CAQ  N7   109.86  3.000
 J4F  NAT  CAS  NAR  119.18  3.000
 J4F  NAR  CAS  CAX  118.97  3.000
 J4F  NAT  CAS  CAX  121.83  3.000
 J4F  NAV  CAU  NAT  125.28  3.000
 J4F  NAV  CAU  CAZ  117.89  3.000
 J4F  NAT  CAU  CAZ  116.77  3.000
 J4F  NAV  CAW  CAY  116.93  3.000
 J4F  CAY  CAW  CAX  121.54  3.000
 J4F  NAV  CAW  CAX  121.53  3.000
 J4F  H10  CAX  CAW  121.62  3.000
 J4F  H10  CAX  CAS  121.91  3.000
 J4F  CAW  CAX  CAS  116.46  3.000
 J4F  H13  CAY  H12  108.59  3.000
 J4F  H13  CAY  H11  108.44  3.000
 J4F  H12  CAY  H11  107.07  3.000
 J4F  H13  CAY  CAW  111.92  3.000
 J4F  H12  CAY  CAW  110.32  3.000
 J4F  H11  CAY  CAW  110.34  3.000
 J4F  H15  CAZ  H14  106.25  3.000
 J4F  H15  CAZ  CBA  111.06  3.000
 J4F  H14  CAZ  CBA  109.57  3.000
 J4F  H15  CAZ  CAU  108.40  3.000
 J4F  H14  CAZ  CAU  107.78  3.000
 J4F  CBA  CAZ  CAU  113.46  3.000
 J4F  H17  CBA  H16  105.49  3.000
 J4F  H17  CBA  CBB  108.63  3.000
 J4F  H16  CBA  CBB  108.92  3.000
 J4F  H17  CBA  CAZ  109.01  3.000
 J4F  H16  CBA  CAZ  110.36  3.000
 J4F  CBB  CBA  CAZ  114.06  3.000
 J4F  OBD  CBB  OBC  126.67  3.000
 J4F  OBD  CBB  CBA  117.36  3.000
 J4F  OBC  CBB  CBA  115.97  3.000
 J4F  NAC  CBE  CBJ  130.49  3.000
 J4F  CBJ  CBE  CBF  122.47  3.000
 J4F  NAC  CBE  CBF  107.04  3.000
 J4F  CBG  CBF  CBE  117.94  3.000
 J4F  CBE  CBF  CAB  107.11  3.000
 J4F  CBG  CBF  CAB  134.95  3.000
 J4F  CL   CBG  CBH  120.51  3.000
 J4F  CBH  CBG  CBF  120.60  3.000
 J4F  CL   CBG  CBF  118.89  3.000
 J4F  H18  CBH  CBI  119.82  3.000
 J4F  H18  CBH  CBG  120.31  3.000
 J4F  CBI  CBH  CBG  119.87  3.000
 J4F  H19  CBI  CBJ  119.56  3.000
 J4F  H19  CBI  CBH  118.70  3.000
 J4F  CBJ  CBI  CBH  121.74  3.000
 J4F  H20  CBJ  CBI  121.26  3.000
 J4F  H20  CBJ  CBE  121.36  3.000
 J4F  CBI  CBJ  CBE  117.38  3.000
 J4F  H21  NAC  CBE  125.68  3.000
 J4F  H21  NAC  CAA  124.55  3.000
 J4F  CBE  NAC  CAA  109.76  3.000
 J4F  H22  NAR  CAS  115.74  3.000
 J4F  H22  NAR  C8   116.64  3.000
 J4F  CAS  NAR  C8   127.36  3.000
 J4F  CAU  NAT  CAS  117.45  3.000
 J4F  CAW  NAV  CAU  117.38  3.000
 J4F  H6   CAK  H5   109.05  3.000
 J4F  H6   CAK  H4   108.74  3.000
 J4F  H5   CAK  H4   108.76  3.000
 J4F  H6   CAK  N3   110.50  3.000
 J4F  H5   CAK  N3   110.57  3.000
 J4F  H4   CAK  N3   109.18  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
 J4F  CONST_01  N7   C8   N9   C4      0.00   0.0  0
 J4F  CONST_02  C8   N7   C5   C4      0.00   0.0  0
 J4F  CONST_03  N9   C4   C5   N7      0.00   0.0  0
 J4F  CONST_04  C8   N9   C4   C5      0.00   0.0  0
 J4F  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 J4F  CONST_06  CBG  CBF  CAB  CAA   180.00   0.0  0
 J4F  CONST_07  CBE  CBF  CAB  CAA     0.00   0.0  0
 J4F  CONST_08  CBF  CBE  NAC  CAA     0.00   0.0  0
 J4F  CONST_09  CBJ  CBE  NAC  CAA   180.00   0.0  0
 J4F  CONST_10  CBE  NAC  CAA  CAB     0.00   0.0  0
 J4F  CONST_11  CBH  CBG  CBF  CAB   180.00   0.0  0
 J4F  CONST_12  NAC  CBE  CBF  CAB     0.00   0.0  0
 J4F  CONST_13  CBJ  CBE  CBF  CAB   180.00   0.0  0
 J4F  CONST_14  NAV  CAU  NAT  CAS     0.00   0.0  0
 J4F  CONST_15  NAV  CAW  CAX  CAS     0.00   0.0  0
 J4F  CONST_16  CAX  CAS  NAT  CAU     0.00   0.0  0
 J4F  CONST_17  CAX  CAW  NAV  CAU     0.00   0.0  0
 J4F  CONST_18  NAT  CAU  NAV  CAW     0.00   0.0  0
 J4F  CONST_19  NAT  CAS  CAX  CAW     0.00   0.0  0
 J4F  CONST_20  CBH  CBG  CBF  CBE     0.00   0.0  0
 J4F  CONST_21  CBH  CBI  CBJ  CBE     0.00   0.0  0
 J4F  CONST_22  NAC  CAA  CAB  CBF     0.00   0.0  0
 J4F  CONST_23  CBI  CBH  CBG  CBF     0.00   0.0  0
 J4F  CONST_24  CBI  CBJ  CBE  CBF     0.00   0.0  0
 J4F  CONST_25  NAC  CBE  CBF  CBG   180.00   0.0  0
 J4F  CONST_26  CBJ  CBE  CBF  CBG     0.00   0.0  0
 J4F  CONST_27  CBJ  CBI  CBH  CBG     0.00   0.0  0
 J4F  CONST_28  NAC  CBE  CBJ  CBI   180.00   0.0  0
 J4F  CONST_29  C6   N1   C2   N3      0.00   0.0  0
 J4F  CONST_30  N1   C2   N3   C4      0.00   0.0  0
 J4F  CONST_31  C2   N1   C6   C5      0.00   0.0  0
 J4F  CONST_32  NAR  C8   N9   C4    180.00   0.0  0
 J4F  CONST_33  CAQ  N7   C5   C4    180.00   0.0  0
 J4F  CONST_34  NAR  C8   N7   C5    180.00   0.0  0
 J4F  CONST_35  CAQ  N7   C5   C6      0.00   0.0  0
 J4F  CONST_36  CAQ  N7   C8   N9    180.00   0.0  0
 J4F  CONST_37  CL   CBG  CBF  CAB     0.00   0.0  0
 J4F  CONST_38  CBF  CAB  CAA  CAD   180.00   0.0  0
 J4F  CONST_39  CBE  NAC  CAA  CAD   180.00   0.0  0
 J4F  CONST_40  CAZ  CAU  NAT  CAS   180.00   0.0  0
 J4F  CONST_41  CAY  CAW  CAX  CAS   180.00   0.0  0
 J4F  CONST_42  NAR  CAS  NAT  CAU   180.00   0.0  0
 J4F  CONST_43  CAY  CAW  NAV  CAU   180.00   0.0  0
 J4F  CONST_44  CAZ  CAU  NAV  CAW   180.00   0.0  0
 J4F  CONST_45  NAR  CAS  CAX  CAW   180.00   0.0  0
 J4F  CONST_46  CL   CBG  CBF  CBE   180.00   0.0  0
 J4F  CONST_47  CL   CBG  CBH  CBI   180.00   0.0  0
 J4F  CONST_48  C4   N3   C2   O2    180.00   0.0  0
 J4F  CONST_49  C6   N1   C2   O2    180.00   0.0  0
 J4F  CONST_50  CAD  N1   C2   N3    180.00   0.0  0
 J4F  CONST_51  CAD  N1   C6   C5    180.00   0.0  0
 J4F  CONST_52  O6   C6   N1   C2    180.00   0.0  0
 J4F  CONST_53  CAK  N3   C2   N1    180.00   0.0  0
 J4F  CONST_54  H21  NAC  CAA  CAB   180.00   0.0  0
 J4F  CONST_55  H1   CAB  CBF  CBE   180.00   0.0  0
 J4F  CONST_56  H19  CBI  CBJ  CBE   180.00   0.0  0
 J4F  CONST_57  H18  CBH  CBG  CBF   180.00   0.0  0
 J4F  CONST_58  H20  CBJ  CBE  CBF   180.00   0.0  0
 J4F  CONST_59  H10  CAX  CAS  NAT   180.00   0.0  0
 J4F  CONST_60  CAK  N3   C2   O2      0.00   0.0  0
 J4F  CONST_61  CAD  N1   C2   O2      0.00   0.0  0
 J4F  CONST_62  CAD  N1   C6   O6      0.00   0.0  0
 J4F  Var_01    CAS  NAR  C8   N7    159.13  30.0  2
 J4F  Var_02    CAA  CAD  N1   C6    -88.49  30.0  2
 J4F  Var_03    NAT  CAS  NAR  C8    -15.04  30.0  3
 J4F  Var_04    CAB  CAA  CAD  N1   -110.25  30.0  2
 J4F  Var_05    NAT  CAU  CAZ  CBA    38.21  30.0  2
 J4F  Var_06    H4   CAK  N3   C4     -2.27  30.0  3
 J4F  Var_07    H7   CAQ  N7   C5    136.08  30.0  2
 J4F  Var_08    H11  CAY  CAW  CAX   119.32  30.0  2
 J4F  Var_09    CBB  CBA  CAZ  CAU    57.38  30.0  2
 J4F  Var_10    OBC  CBB  CBA  CAZ  -174.62  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
 J4F  plan-1  CAS  0.020
 J4F  plan-1  CAU  0.020
 J4F  plan-1  CAW  0.020
 J4F  plan-1  CAX  0.020
 J4F  plan-1  CAY  0.020
 J4F  plan-1  CAZ  0.020
 J4F  plan-1  NAR  0.020
 J4F  plan-1  NAT  0.020
 J4F  plan-1  NAV  0.020
 J4F  plan-1  H10  0.020
 J4F  plan-2  O2   0.020
 J4F  plan-2  N3   0.020
 J4F  plan-2  C4   0.020
 J4F  plan-2  N7   0.020
 J4F  plan-2  C5   0.020
 J4F  plan-2  C6   0.020
 J4F  plan-2  C8   0.020
 J4F  plan-2  C2   0.020
 J4F  plan-2  N1   0.020
 J4F  plan-2  N9   0.020
 J4F  plan-2  CAD  0.020
 J4F  plan-2  CAQ  0.020
 J4F  plan-2  NAR  0.020
 J4F  plan-2  O6   0.020
 J4F  plan-2  CAK  0.020
 J4F  plan-3  CAA  0.020
 J4F  plan-3  CAB  0.020
 J4F  plan-3  CAD  0.020
 J4F  plan-3  CBE  0.020
 J4F  plan-3  CBF  0.020
 J4F  plan-3  CBG  0.020
 J4F  plan-3  CBH  0.020
 J4F  plan-3  CBI  0.020
 J4F  plan-3  CBJ  0.020
 J4F  plan-3  NAC  0.020
 J4F  plan-3  CL   0.020
 J4F  plan-3  H1   0.020
 J4F  plan-3  H18  0.020
 J4F  plan-3  H19  0.020
 J4F  plan-3  H20  0.020
 J4F  plan-3  H21  0.020
 J4F  plan-4  CBA  0.020
 J4F  plan-4  CBB  0.020
 J4F  plan-4  OBC  0.020
 J4F  plan-4  OBD  0.020

