# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 14:11:41 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6
#
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
 FJY  FJY  4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline  ligand  64  35  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FJY
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
 FJY  C26  C  CH2   0  -0.321   2.7073   2.7284  -0.8443
 FJY  C27  C  CH2   0  -0.185   3.1512   3.5635  -2.0290
 FJY  O1   O  O2    0  -0.482   4.4750   4.0212  -1.8770
 FJY  C28  C  CH2   0  -0.185   5.3535   2.9301  -1.7275
 FJY  C29  C  CH2   0  -0.326   4.9934   2.0676  -0.5322
 FJY  N4   N  NT    0  -0.526   3.6213   1.6110  -0.6415
 FJY  C22  C  CR6   0   0.372   3.2031   0.5880   0.2136
 FJY  C23  C  CR16  0  -0.429   1.9048   0.0658   0.0714
 FJY  C19  C  CR56  0   0.409   1.4899  -0.9447   0.9173
 FJY  C21  C  CR16  0  -0.383   4.0448   0.0444   1.1913
 FJY  C20  C  CR16  0  -0.338   3.6125  -1.0079   2.0016
 FJY  C18  C  CR56  0   0.049   2.3347  -1.5002   1.8793
 FJY  C17  C  CR5   0  -0.158   1.6440  -2.6601   2.5579
 FJY  C24  C  CH3   0  -0.638   2.1487  -3.9805   1.9665
 FJY  C25  C  CH3   0  -0.648   1.8025  -2.6692   4.0735
 FJY  C16  C  CH2   0  -0.281   0.1764  -2.4109   2.1486
 FJY  N2   N  NR5   0  -0.639   0.2671  -1.5953   0.9329
 FJY  C7   C  CR6   0   0.363  -0.9037  -1.0832   0.3580
 FJY  C8   C  CR6   0   0.011  -1.3881   0.1733   0.6591
 FJY  C11  C  CH3   0  -0.762  -0.7282   1.0418   1.6888
 FJY  C1   C  CR66  0   0.050  -1.6268  -1.9295  -0.5227
 FJY  C6   C  CR16  0  -0.303  -1.1820  -3.2172  -0.8939
 FJY  C5   C  CR16  0  -0.404  -1.9373  -4.0069  -1.7161
 FJY  C4   C  CR6   0   0.532  -3.1620  -3.5142  -2.1929
 FJY  F1   F  F     0  -0.310  -3.8870  -4.3102  -2.9909
 FJY  C3   C  CR16  0  -0.469  -3.6256  -2.2713  -1.8869
 FJY  C2   C  CR66  0   0.186  -2.8490  -1.4469  -1.0422
 FJY  N1   N  N     0  -0.458  -3.2943  -0.2029  -0.7758
 FJY  C9   C  CR6   0   0.153  -2.5914   0.5761   0.0071
 FJY  C10  C  CR6   0  -0.061  -3.1595   1.9282   0.2092
 FJY  C12  C  CR16  0  -0.165  -2.4044   3.0877   0.0717
 FJY  C13  C  CR16  0  -0.319  -3.0229   4.3172   0.2263
 FJY  C14  C  CR16  0  -0.063  -4.3772   4.3441   0.5218
 FJY  N3   N  N     0  -0.401  -5.1134   3.2459   0.6543
 FJY  C15  C  CR16  0  -0.075  -4.5163   2.0744   0.4932
 FJY  H1   H  HCH2  0   0.222   2.6542   3.3578   0.0568
 FJY  H2   H  HCH2  0   0.250   1.7001   2.3711  -1.0508
 FJY  H3   H  HCH2  0   0.205   3.0539   2.9688  -2.9482
 FJY  H4   H  HCH2  0   0.241   2.5064   4.4384  -2.1220
 FJY  H5   H  HCH2  0   0.204   5.3517   2.3097  -2.6349
 FJY  H6   H  HCH2  0   0.242   6.3594   3.3318  -1.5978
 FJY  H7   H  HCH2  0   0.255   5.6686   1.2105  -0.5242
 FJY  H8   H  HCH2  0   0.216   5.1656   2.6292   0.3990
 FJY  H9   H  HCR6  0   0.265   1.2385   0.4385  -0.6954
 FJY  H10  H  HCR6  0   0.258   5.0404   0.4326   1.3472
 FJY  H11  H  HCR6  0   0.242   4.2938  -1.4195   2.7376
 FJY  H12  H  HCH3  0   0.233   3.2162  -4.1038   2.1556
 FJY  H13  H  HCH3  0   0.230   1.6256  -4.8295   2.4120
 FJY  H14  H  HCH3  0   0.234   1.9958  -4.0183   0.8862
 FJY  H15  H  HCH3  0   0.232   2.8419  -2.8412   4.3585
 FJY  H16  H  HCH3  0   0.231   1.4867  -1.7214   4.5116
 FJY  H17  H  HCH3  0   0.234   1.2043  -3.4664   4.5194
 FJY  H18  H  HCH2  0   0.257  -0.3702  -3.3376   1.9659
 FJY  H19  H  HCH2  0   0.246  -0.3579  -1.8572   2.9315
 FJY  H20  H  HCH3  0   0.255   0.0214   1.7054   1.2529
 FJY  H21  H  HCH3  0   0.267  -1.4567   1.6623   2.2072
 FJY  H22  H  HCH3  0   0.264  -0.2173   0.4444   2.4418
 FJY  H23  H  HCR6  0   0.277  -0.2293  -3.5767  -0.5296
 FJY  H24  H  HCR6  0   0.287  -1.6032  -4.9944  -2.0051
 FJY  H25  H  HCR6  0   0.284  -4.5648  -1.9040  -2.2789
 FJY  H26  H  HCR6  0   0.266  -1.3513   3.0369  -0.1727
 FJY  H27  H  HCR6  0   0.276  -2.4686   5.2384   0.1136
 FJY  H28  H  HCR6  0   0.269  -4.8890   5.2905   0.6552
 FJY  H29  H  HCR6  0   0.263  -5.1382   1.1925   0.6019

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
 FJY  F1   C4   single    1.340  0.020  1.340
 FJY  C4   C5   aromatic  1.404  0.020  1.404
 FJY  C4   C3   aromatic  1.361  0.020  1.361
 FJY  C5   C6   aromatic  1.368  0.020  1.368
 FJY  C3   C2   aromatic  1.413  0.020  1.413
 FJY  C6   C1   aromatic  1.412  0.020  1.412
 FJY  C25  C17  single    1.524  0.020  1.524
 FJY  C2   C1   aromatic  1.413  0.020  1.413
 FJY  C2   N1   aromatic  1.348  0.020  1.348
 FJY  C1   C7   aromatic  1.419  0.020  1.419
 FJY  N1   C9   aromatic  1.309  0.020  1.309
 FJY  C16  C17  single    1.544  0.020  1.544
 FJY  C16  N2   single    1.467  0.020  1.467
 FJY  C17  C24  single    1.532  0.020  1.532
 FJY  C17  C18  single    1.511  0.020  1.511
 FJY  C7   N2   single    1.401  0.020  1.401
 FJY  C7   C8   aromatic  1.380  0.020  1.380
 FJY  N2   C19  single    1.385  0.020  1.385
 FJY  C9   C8   aromatic  1.427  0.020  1.427
 FJY  C9   C10  single    1.480  0.020  1.480
 FJY  C18  C19  aromatic  1.396  0.020  1.396
 FJY  C18  C20  aromatic  1.375  0.020  1.375
 FJY  C8   C11  single    1.500  0.020  1.500
 FJY  C19  C23  aromatic  1.382  0.020  1.382
 FJY  C20  C21  aromatic  1.397  0.020  1.397
 FJY  C10  C15  aromatic  1.394  0.020  1.394
 FJY  C10  C12  aromatic  1.390  0.020  1.390
 FJY  C15  N3   aromatic  1.325  0.020  1.325
 FJY  C23  C22  aromatic  1.407  0.020  1.407
 FJY  C12  C13  aromatic  1.385  0.020  1.385
 FJY  C21  C22  aromatic  1.400  0.020  1.400
 FJY  C22  N4   single    1.397  0.020  1.397
 FJY  N3   C14  aromatic  1.329  0.020  1.329
 FJY  C13  C14  aromatic  1.386  0.020  1.386
 FJY  N4   C29  single    1.450  0.020  1.450
 FJY  N4   C26  single    1.458  0.020  1.458
 FJY  C29  C28  single    1.517  0.020  1.517
 FJY  C28  O1   single    1.409  0.020  1.409
 FJY  C26  C27  single    1.516  0.020  1.516
 FJY  C27  O1   single    1.409  0.020  1.409
 FJY  C26  H1   single    0.970  0.020  1.090
 FJY  C26  H2   single    0.970  0.020  1.090
 FJY  C27  H3   single    0.970  0.020  1.090
 FJY  C27  H4   single    0.970  0.020  1.090
 FJY  C28  H5   single    0.970  0.020  1.090
 FJY  C28  H6   single    0.970  0.020  1.090
 FJY  C29  H7   single    0.970  0.020  1.090
 FJY  C29  H8   single    0.970  0.020  1.090
 FJY  C23  H9   single    0.930  0.020  1.080
 FJY  C21  H10  single    0.930  0.020  1.080
 FJY  C20  H11  single    0.930  0.020  1.080
 FJY  C24  H12  single    0.970  0.020  1.090
 FJY  C24  H13  single    0.970  0.020  1.090
 FJY  C24  H14  single    0.970  0.020  1.090
 FJY  C25  H15  single    0.970  0.020  1.090
 FJY  C25  H16  single    0.970  0.020  1.090
 FJY  C25  H17  single    0.970  0.020  1.090
 FJY  C16  H18  single    0.970  0.020  1.090
 FJY  C16  H19  single    0.970  0.020  1.090
 FJY  C11  H20  single    0.970  0.020  1.090
 FJY  C11  H21  single    0.970  0.020  1.090
 FJY  C11  H22  single    0.970  0.020  1.090
 FJY  C6   H23  single    0.930  0.020  1.080
 FJY  C5   H24  single    0.930  0.020  1.080
 FJY  C3   H25  single    0.930  0.020  1.080
 FJY  C12  H26  single    0.930  0.020  1.080
 FJY  C13  H27  single    0.930  0.020  1.080
 FJY  C14  H28  single    0.930  0.020  1.080
 FJY  C15  H29  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
 FJY  H2   C26  H1   107.36  3.000
 FJY  H2   C26  N4   110.79  3.000
 FJY  H1   C26  N4   110.78  3.000
 FJY  H2   C26  C27  107.67  3.000
 FJY  H1   C26  C27  109.82  3.000
 FJY  N4   C26  C27  110.33  3.000
 FJY  H4   C27  H3   108.08  3.000
 FJY  H4   C27  O1   107.70  3.000
 FJY  H3   C27  O1   110.44  3.000
 FJY  H4   C27  C26  109.60  3.000
 FJY  H3   C27  C26  109.24  3.000
 FJY  O1   C27  C26  111.70  3.000
 FJY  C28  O1   C27  110.23  3.000
 FJY  H6   C28  H5   107.91  3.000
 FJY  H6   C28  C29  109.54  3.000
 FJY  H5   C28  C29  109.22  3.000
 FJY  H6   C28  O1   107.60  3.000
 FJY  H5   C28  O1   110.40  3.000
 FJY  C29  C28  O1   112.08  3.000
 FJY  H8   C29  H7   107.33  3.000
 FJY  H8   C29  N4   111.86  3.000
 FJY  H7   C29  N4   109.80  3.000
 FJY  H8   C29  C28  109.83  3.000
 FJY  H7   C29  C28  107.78  3.000
 FJY  N4   C29  C28  110.13  3.000
 FJY  C22  N4   C29  117.87  3.000
 FJY  C29  N4   C26  111.24  3.000
 FJY  C22  N4   C26  117.30  3.000
 FJY  C21  C22  C23  118.77  3.000
 FJY  C21  C22  N4   122.13  3.000
 FJY  C23  C22  N4   119.09  3.000
 FJY  H9   C23  C19  120.06  3.000
 FJY  H9   C23  C22  120.80  3.000
 FJY  C19  C23  C22  119.13  3.000
 FJY  N2   C19  C18  109.85  3.000
 FJY  C18  C19  C23  122.10  3.000
 FJY  N2   C19  C23  127.99  3.000
 FJY  H10  C21  C20  118.19  3.000
 FJY  H10  C21  C22  121.02  3.000
 FJY  C20  C21  C22  120.78  3.000
 FJY  H11  C20  C18  120.56  3.000
 FJY  H11  C20  C21  119.04  3.000
 FJY  C18  C20  C21  120.39  3.000
 FJY  C17  C18  C20  131.29  3.000
 FJY  C20  C18  C19  118.77  3.000
 FJY  C17  C18  C19  109.78  3.000
 FJY  C16  C17  C25  111.32  3.000
 FJY  C16  C17  C24  110.48  3.000
 FJY  C25  C17  C24  110.15  3.000
 FJY  C24  C17  C18  109.73  3.000
 FJY  C16  C17  C18  101.05  3.000
 FJY  C25  C17  C18  113.81  3.000
 FJY  H14  C24  H13  108.04  3.000
 FJY  H14  C24  H12  107.73  3.000
 FJY  H13  C24  H12  108.06  3.000
 FJY  H14  C24  C17  111.45  3.000
 FJY  H13  C24  C17  110.78  3.000
 FJY  H12  C24  C17  110.65  3.000
 FJY  H17  C25  H16  108.17  3.000
 FJY  H17  C25  H15  107.45  3.000
 FJY  H16  C25  H15  107.92  3.000
 FJY  H17  C25  C17  110.71  3.000
 FJY  H16  C25  C17  111.35  3.000
 FJY  H15  C25  C17  111.08  3.000
 FJY  H19  C16  H18  107.69  3.000
 FJY  H19  C16  N2   109.92  3.000
 FJY  H18  C16  N2   111.37  3.000
 FJY  H19  C16  C17  110.80  3.000
 FJY  H18  C16  C17  112.55  3.000
 FJY  N2   C16  C17  104.52  3.000
 FJY  C7   N2   C16  119.44  3.000
 FJY  C7   N2   C19  124.15  3.000
 FJY  C16  N2   C19  108.97  3.000
 FJY  C1   C7   C8   119.97  3.000
 FJY  C8   C7   N2   122.45  3.000
 FJY  C1   C7   N2   117.54  3.000
 FJY  C9   C8   C11  121.42  3.000
 FJY  C11  C8   C7   121.50  3.000
 FJY  C9   C8   C7   116.97  3.000
 FJY  H22  C11  H21  107.31  3.000
 FJY  H22  C11  H20  106.71  3.000
 FJY  H21  C11  H20  107.65  3.000
 FJY  H22  C11  C8   111.32  3.000
 FJY  H21  C11  C8   111.26  3.000
 FJY  H20  C11  C8   112.33  3.000
 FJY  C2   C1   C6   119.16  3.000
 FJY  C2   C1   C7   117.72  3.000
 FJY  C6   C1   C7   123.12  3.000
 FJY  H23  C6   C5   119.81  3.000
 FJY  H23  C6   C1   119.48  3.000
 FJY  C5   C6   C1   120.71  3.000
 FJY  H24  C5   C4   119.95  3.000
 FJY  H24  C5   C6   121.14  3.000
 FJY  C4   C5   C6   118.91  3.000
 FJY  C3   C4   F1   119.47  3.000
 FJY  C3   C4   C5   122.77  3.000
 FJY  F1   C4   C5   117.76  3.000
 FJY  H25  C3   C2   119.71  3.000
 FJY  H25  C3   C4   121.61  3.000
 FJY  C2   C3   C4   118.68  3.000
 FJY  N1   C2   C3   118.36  3.000
 FJY  N1   C2   C1   121.89  3.000
 FJY  C3   C2   C1   119.73  3.000
 FJY  C9   N1   C2   119.34  3.000
 FJY  C10  C9   N1   114.78  3.000
 FJY  C10  C9   C8   121.27  3.000
 FJY  N1   C9   C8   123.93  3.000
 FJY  C15  C10  C12  117.47  3.000
 FJY  C12  C10  C9   122.66  3.000
 FJY  C15  C10  C9   119.81  3.000
 FJY  H26  C12  C13  120.09  3.000
 FJY  H26  C12  C10  120.77  3.000
 FJY  C13  C12  C10  119.12  3.000
 FJY  H27  C13  C14  120.43  3.000
 FJY  H27  C13  C12  121.06  3.000
 FJY  C14  C13  C12  118.51  3.000
 FJY  H28  C14  N3   116.60  3.000
 FJY  H28  C14  C13  120.28  3.000
 FJY  N3   C14  C13  123.12  3.000
 FJY  C15  N3   C14  117.97  3.000
 FJY  H29  C15  N3   116.64  3.000
 FJY  H29  C15  C10  119.56  3.000
 FJY  N3   C15  C10  123.80  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
 FJY  CONST_01  C18  C19  C23  C22     0.00   0.0  0
 FJY  CONST_02  C18  C20  C21  C22     0.00   0.0  0
 FJY  CONST_03  C20  C18  C19  C23     0.00   0.0  0
 FJY  CONST_04  C20  C21  C22  C23     0.00   0.0  0
 FJY  CONST_05  C21  C20  C18  C19     0.00   0.0  0
 FJY  CONST_06  C21  C22  C23  C19     0.00   0.0  0
 FJY  CONST_07  C5   C6   C1   C7    180.00   0.0  0
 FJY  CONST_08  C3   C2   C1   C7    180.00   0.0  0
 FJY  CONST_09  N1   C2   C1   C7      0.00   0.0  0
 FJY  CONST_10  N1   C9   C8   C7      0.00   0.0  0
 FJY  CONST_11  C10  C9   C8   C7    180.00   0.0  0
 FJY  CONST_12  C6   C1   C7   C8    180.00   0.0  0
 FJY  CONST_13  C2   C1   C7   C8      0.00   0.0  0
 FJY  CONST_14  C2   N1   C9   C8      0.00   0.0  0
 FJY  CONST_17  C4   C5   C6   C1      0.00   0.0  0
 FJY  CONST_18  C4   C3   C2   C1      0.00   0.0  0
 FJY  CONST_19  C9   N1   C2   C1      0.00   0.0  0
 FJY  CONST_20  C9   C8   C7   C1      0.00   0.0  0
 FJY  CONST_21  C3   C4   C5   C6      0.00   0.0  0
 FJY  CONST_22  C3   C2   C1   C6      0.00   0.0  0
 FJY  CONST_23  N1   C2   C1   C6    180.00   0.0  0
 FJY  CONST_24  C2   C3   C4   C5      0.00   0.0  0
 FJY  CONST_25  C2   C1   C6   C5      0.00   0.0  0
 FJY  CONST_26  N1   C2   C3   C4    180.00   0.0  0
 FJY  CONST_27  C9   N1   C2   C3    180.00   0.0  0
 FJY  CONST_28  C10  C9   N1   C2    180.00   0.0  0
 FJY  CONST_31  N3   C15  C10  C9    180.00   0.0  0
 FJY  CONST_32  C13  C12  C10  C9    180.00   0.0  0
 FJY  CONST_33  C14  N3   C15  C10     0.00   0.0  0
 FJY  CONST_34  C14  C13  C12  C10     0.00   0.0  0
 FJY  CONST_35  N3   C15  C10  C12     0.00   0.0  0
 FJY  CONST_36  N3   C14  C13  C12     0.00   0.0  0
 FJY  CONST_37  C15  C10  C12  C13     0.00   0.0  0
 FJY  CONST_38  C15  N3   C14  C13     0.00   0.0  0
 FJY  CONST_39  C19  C23  C22  N4    180.00   0.0  0
 FJY  CONST_40  C20  C21  C22  N4    180.00   0.0  0
 FJY  CONST_41  C6   C1   C7   N2      0.00   0.0  0
 FJY  CONST_42  C2   C1   C7   N2    180.00   0.0  0
 FJY  CONST_43  C9   C8   C7   N2    180.00   0.0  0
 FJY  CONST_44  C11  C8   C7   N2      0.00   0.0  0
 FJY  CONST_45  C1   C7   C8   C11   180.00   0.0  0
 FJY  CONST_46  N1   C9   C8   C11   180.00   0.0  0
 FJY  CONST_47  C10  C9   C8   C11     0.00   0.0  0
 FJY  CONST_48  F1   C4   C5   C6    180.00   0.0  0
 FJY  CONST_49  C2   C3   C4   F1    180.00   0.0  0
 FJY  CONST_50  H9   C23  C22  N4      0.00   0.0  0
 FJY  CONST_51  H10  C21  C22  N4      0.00   0.0  0
 FJY  CONST_52  H11  C20  C21  C22   180.00   0.0  0
 FJY  CONST_53  H23  C6   C1   C7      0.00   0.0  0
 FJY  CONST_54  H24  C5   C6   C1    180.00   0.0  0
 FJY  CONST_55  H25  C3   C2   C1    180.00   0.0  0
 FJY  CONST_56  H29  C15  C10  C9      0.00   0.0  0
 FJY  CONST_57  H26  C12  C10  C9      0.00   0.0  0
 FJY  CONST_58  H27  C13  C12  C10   180.00   0.0  0
 FJY  CONST_59  H28  C14  C13  C12   180.00   0.0  0
 FJY  Var_01    C23  C22  N4   C26    46.85  30.0  2
 FJY  Var_02    C28  C29  N4   C26   -53.45  30.0  1
 FJY  Var_03    C22  N4   C26  C27  -166.39  30.0  1
 FJY  Var_04    C29  C28  O1   C27   -58.63  30.0  1
 FJY  Var_05    N4   C29  C28  O1     56.24  30.0  1
 FJY  Var_06    N4   C26  C27  O1    -56.29  30.0  1
 FJY  Var_07    C16  N2   C19  C23  -169.42  30.0  1
 FJY  Var_08    C17  C16  N2   C19   -23.13  30.0  1
 FJY  Var_09    C1   C7   N2   C19   129.15  30.0  3
 FJY  Var_10    C16  C17  C18  C19   -16.11  30.0  1
 FJY  Var_11    N2   C16  C17  C18    22.87  30.0  1
 FJY  Var_12    H3   C27  O1   C28   -63.24  30.0  1
 FJY  Var_13    H15  C25  C17  C18   -66.36  30.0  3
 FJY  Var_14    H12  C24  C17  C18    62.86  30.0  3
 FJY  Var_15    H20  C11  C8   C7     91.94  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
 FJY  plan-1  C9   0.020
 FJY  plan-1  C10  0.020
 FJY  plan-1  C12  0.020
 FJY  plan-1  C13  0.020
 FJY  plan-1  C14  0.020
 FJY  plan-1  N3   0.020
 FJY  plan-1  C15  0.020
 FJY  plan-1  H26  0.020
 FJY  plan-1  H27  0.020
 FJY  plan-1  H28  0.020
 FJY  plan-1  H29  0.020
 FJY  plan-2  N4   0.020
 FJY  plan-2  C22  0.020
 FJY  plan-2  C23  0.020
 FJY  plan-2  C19  0.020
 FJY  plan-2  C21  0.020
 FJY  plan-2  C20  0.020
 FJY  plan-2  C18  0.020
 FJY  plan-2  C17  0.020
 FJY  plan-2  N2   0.020
 FJY  plan-2  H9   0.020
 FJY  plan-2  H10  0.020
 FJY  plan-2  H11  0.020
 FJY  plan-3  N2   0.020
 FJY  plan-3  C7   0.020
 FJY  plan-3  C8   0.020
 FJY  plan-3  C11  0.020
 FJY  plan-3  C1   0.020
 FJY  plan-3  C6   0.020
 FJY  plan-3  C5   0.020
 FJY  plan-3  C4   0.020
 FJY  plan-3  F1   0.020
 FJY  plan-3  C3   0.020
 FJY  plan-3  C2   0.020
 FJY  plan-3  N1   0.020
 FJY  plan-3  C9   0.020
 FJY  plan-3  C10  0.020
 FJY  plan-3  H23  0.020
 FJY  plan-3  H24  0.020
 FJY  plan-3  H25  0.020

