# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:36:09 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7
#
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
 4FJ  4FJ  1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]  ligand  68  38  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FJ
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
 4FJ  C11  C  CH3   0  -0.738   0.9673  -0.3647   1.8799
 4FJ  C13  C  CR16  0  -0.157   5.5967  -2.3675   2.0847
 4FJ  C14  C  CR16  0  -0.317   4.8476  -3.4362   2.5535
 4FJ  C16  C  CH2   0  -0.290  -0.4695   2.6483   0.4240
 4FJ  C17  C  CR5   0  -0.181  -1.9851   2.7615   0.7279
 4FJ  C19  C  CR56  0   0.355  -1.3929   0.5283   0.1360
 4FJ  C21  C  CR6   0   0.321  -2.8503  -1.3512   0.2917
 4FJ  C22  C  CR16  0  -0.332  -1.6009  -0.8178  -0.0730
 4FJ  C23  C  CH2   0  -0.442  -2.2649   3.3922   2.0938
 4FJ  C24  C  CH2   0  -0.189  -1.9818   4.8850   2.0837
 4FJ  C25  C  CH2   0  -0.186  -2.4203   5.0752  -0.2013
 4FJ  C27  C  CH2   0  -0.322  -2.0635  -3.6511   0.4269
 4FJ  C28  C  CH2   0  -0.188  -2.3894  -5.0231  -0.1294
 4FJ  C30  C  CH2   0  -0.330  -4.4300  -3.1921   0.4768
 4FJ  O1   O  O2    0  -0.482  -2.7278   5.5509   1.0893
 4FJ  C26  C  CH2   0  -0.440  -2.7115   3.5890  -0.3466
 4FJ  C18  C  CR56  0   0.169  -2.4165   1.3186   0.6594
 4FJ  N4   N  N     0  -0.397  -3.5868   0.8382   0.9876
 4FJ  C20  C  CR16  0  -0.231  -3.8018  -0.4706   0.8271
 4FJ  N5   N  NT    0  -0.530  -3.1191  -2.7014   0.0952
 4FJ  O2   O  O2    0  -0.480  -3.6438  -5.4825   0.3148
 4FJ  C29  C  CH2   0  -0.186  -4.6546  -4.5858  -0.0792
 4FJ  N2   N  NR5   0  -0.645  -0.2912   1.3031  -0.1406
 4FJ  C7   C  CR6   0   0.356   0.9949   0.7885  -0.3511
 4FJ  C8   C  CR6   0   0.032   1.6031  -0.0510   0.5587
 4FJ  C1   C  CR66  0   0.058   1.6828   1.1881  -1.5269
 4FJ  C6   C  CR16  0  -0.305   1.1108   2.0180  -2.5156
 4FJ  C5   C  CR16  0  -0.402   1.8374   2.4060  -3.6074
 4FJ  C4   C  CR6   0   0.532   3.1622   1.9613  -3.7350
 4FJ  F1   F  F     0  -0.310   3.8537   2.3639  -4.8098
 4FJ  C3   C  CR16  0  -0.467   3.7525   1.1369  -2.8263
 4FJ  C2   C  CR66  0   0.185   3.0062   0.7251  -1.6998
 4FJ  N1   N  N     0  -0.458   3.5773  -0.1324  -0.8306
 4FJ  C9   C  CR6   0   0.140   2.9049  -0.5270   0.2192
 4FJ  C10  C  CR6   0   0.178   3.6083  -1.5249   1.0666
 4FJ  C12  C  CR16  0  -0.307   4.9714  -1.3968   1.3199
 4FJ  C15  C  CR16  0  -0.081   3.4971  -3.4778   2.2390
 4FJ  N3   N  N     0  -0.400   2.8874  -2.5457   1.5198
 4FJ  H1   H  HCH3  0   0.257   0.4004  -1.2957   1.8543
 4FJ  H2   H  HCH3  0   0.260   1.7195  -0.4680   2.6592
 4FJ  H3   H  HCH3  0   0.248   0.2847   0.4272   2.1845
 4FJ  H4   H  HCR6  0   0.276   6.6520  -2.2909   2.3105
 4FJ  H5   H  HCR6  0   0.274   5.2943  -4.2195   3.1498
 4FJ  H6   H  HCH2  0   0.257  -0.1209   3.4059  -0.2799
 4FJ  H7   H  HCH2  0   0.256   0.1307   2.7519   1.3355
 4FJ  H8   H  HCR6  0   0.278  -0.8264  -1.4316  -0.5136
 4FJ  H9   H  HCH2  0   0.243  -3.3134   3.2203   2.3530
 4FJ  H10  H  HCH2  0   0.242  -1.6632   2.9118   2.8697
 4FJ  H11  H  HCH2  0   0.241  -2.2533   5.3312   3.0420
 4FJ  H12  H  HCH2  0   0.203  -0.9051   5.0635   1.9386
 4FJ  H13  H  HCH2  0   0.242  -3.0242   5.6473  -0.9074
 4FJ  H14  H  HCH2  0   0.200  -1.3662   5.2807  -0.4403
 4FJ  H16  H  HCH2  0   0.255  -1.1151  -3.3380  -0.0053
 4FJ  H17  H  HCH2  0   0.207  -2.3599  -4.9870  -1.2277
 4FJ  H18  H  HCH2  0   0.244  -1.6365  -5.7384   0.2043
 4FJ  H19  H  HCH2  0   0.223  -4.5594  -3.1990   1.5698
 4FJ  H20  H  HCH2  0   0.257  -5.2034  -2.5456   0.0597
 4FJ  H21  H  HCH2  0   0.245  -2.4161   3.2576  -1.3467
 4FJ  H22  H  HCH2  0   0.244  -3.7878   3.4171  -0.2578
 4FJ  H23  H  HCR6  0   0.258  -4.7732  -0.8230   1.1455
 4FJ  H24  H  HCH2  0   0.244  -5.6045  -4.9739   0.2909
 4FJ  H25  H  HCH2  0   0.206  -4.7157  -4.5332  -1.1756
 4FJ  H26  H  HCR6  0   0.273   0.0831   2.3399  -2.4167
 4FJ  H27  H  HCR6  0   0.288   1.4035   3.0395  -4.3693
 4FJ  H28  H  HCR6  0   0.285   4.7684   0.7866  -2.9542
 4FJ  H29  H  HCR6  0   0.270   5.5223  -0.5530   0.9289
 4FJ  H30  H  HCR6  0   0.264   2.8804  -4.3000   2.5844
 4FJ  H15  H  HCH2  0   0.226  -1.9230  -3.7123   1.5159

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
 4FJ  F1   C4   single    1.340  0.020  1.340
 4FJ  C4   C5   aromatic  1.403  0.020  1.403
 4FJ  C4   C3   aromatic  1.362  0.020  1.362
 4FJ  C5   C6   aromatic  1.368  0.020  1.368
 4FJ  C3   C2   aromatic  1.413  0.020  1.413
 4FJ  C6   C1   aromatic  1.412  0.020  1.412
 4FJ  C24  O1   single    1.410  0.020  1.410
 4FJ  C24  C23  single    1.519  0.020  1.519
 4FJ  C2   C1   aromatic  1.413  0.020  1.413
 4FJ  C2   N1   aromatic  1.348  0.020  1.348
 4FJ  O1   C25  single    1.409  0.020  1.409
 4FJ  C1   C7   aromatic  1.420  0.020  1.420
 4FJ  C23  C17  single    1.530  0.020  1.530
 4FJ  C25  C26  single    1.521  0.020  1.521
 4FJ  N1   C9   aromatic  1.308  0.020  1.308
 4FJ  C16  C17  single    1.550  0.020  1.550
 4FJ  C16  N2   single    1.470  0.020  1.470
 4FJ  C7   N2   single    1.401  0.020  1.401
 4FJ  C7   C8   aromatic  1.379  0.020  1.379
 4FJ  C17  C26  single    1.538  0.020  1.538
 4FJ  C17  C18  single    1.508  0.020  1.508
 4FJ  N2   C19  single    1.375  0.020  1.375
 4FJ  C9   C8   aromatic  1.427  0.020  1.427
 4FJ  C9   C10  single    1.486  0.020  1.486
 4FJ  C8   C11  single    1.499  0.020  1.499
 4FJ  C18  C19  aromatic  1.395  0.020  1.395
 4FJ  C18  N4   aromatic  1.307  0.020  1.307
 4FJ  C19  C22  aromatic  1.378  0.020  1.378
 4FJ  C10  N3   aromatic  1.329  0.020  1.329
 4FJ  C10  C12  aromatic  1.392  0.020  1.392
 4FJ  N3   C15  aromatic  1.326  0.020  1.326
 4FJ  N4   C20  aromatic  1.336  0.020  1.336
 4FJ  C12  C13  aromatic  1.385  0.020  1.385
 4FJ  C22  C21  aromatic  1.407  0.020  1.407
 4FJ  C15  C14  aromatic  1.387  0.020  1.387
 4FJ  C13  C14  aromatic  1.387  0.020  1.387
 4FJ  C20  C21  aromatic  1.403  0.020  1.403
 4FJ  C21  N5   single    1.391  0.020  1.391
 4FJ  N5   C30  single    1.451  0.020  1.451
 4FJ  N5   C27  single    1.458  0.020  1.458
 4FJ  C30  C29  single    1.517  0.020  1.517
 4FJ  C28  C27  single    1.516  0.020  1.516
 4FJ  C28  O2   single    1.408  0.020  1.408
 4FJ  C29  O2   single    1.408  0.020  1.408
 4FJ  C11  H1   single    0.970  0.020  1.090
 4FJ  C11  H2   single    0.970  0.020  1.090
 4FJ  C11  H3   single    0.970  0.020  1.090
 4FJ  C13  H4   single    0.930  0.020  1.080
 4FJ  C14  H5   single    0.930  0.020  1.080
 4FJ  C16  H6   single    0.970  0.020  1.090
 4FJ  C16  H7   single    0.970  0.020  1.090
 4FJ  C22  H8   single    0.930  0.020  1.080
 4FJ  C23  H9   single    0.970  0.020  1.090
 4FJ  C23  H10  single    0.970  0.020  1.090
 4FJ  C24  H11  single    0.970  0.020  1.090
 4FJ  C24  H12  single    0.970  0.020  1.090
 4FJ  C25  H13  single    0.970  0.020  1.090
 4FJ  C25  H14  single    0.970  0.020  1.090
 4FJ  C27  H15  single    0.970  0.020  1.090
 4FJ  C27  H16  single    0.970  0.020  1.090
 4FJ  C28  H17  single    0.970  0.020  1.090
 4FJ  C28  H18  single    0.970  0.020  1.090
 4FJ  C30  H19  single    0.970  0.020  1.090
 4FJ  C30  H20  single    0.970  0.020  1.090
 4FJ  C26  H21  single    0.970  0.020  1.090
 4FJ  C26  H22  single    0.970  0.020  1.090
 4FJ  C20  H23  single    0.930  0.020  1.080
 4FJ  C29  H24  single    0.970  0.020  1.090
 4FJ  C29  H25  single    0.970  0.020  1.090
 4FJ  C6   H26  single    0.930  0.020  1.080
 4FJ  C5   H27  single    0.930  0.020  1.080
 4FJ  C3   H28  single    0.930  0.020  1.080
 4FJ  C12  H29  single    0.930  0.020  1.080
 4FJ  C15  H30  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
 4FJ  H3   C11  H2   107.59  3.000
 4FJ  H3   C11  H1   107.56  3.000
 4FJ  H2   C11  H1   107.17  3.000
 4FJ  H3   C11  C8   111.10  3.000
 4FJ  H2   C11  C8   110.97  3.000
 4FJ  H1   C11  C8   112.23  3.000
 4FJ  H4   C13  C12  120.40  3.000
 4FJ  H4   C13  C14  120.73  3.000
 4FJ  C12  C13  C14  118.88  3.000
 4FJ  H5   C14  C15  120.37  3.000
 4FJ  H5   C14  C13  121.44  3.000
 4FJ  C15  C14  C13  118.19  3.000
 4FJ  H7   C16  H6   107.21  3.000
 4FJ  H7   C16  N2   109.84  3.000
 4FJ  H6   C16  N2   110.41  3.000
 4FJ  H7   C16  C17  111.44  3.000
 4FJ  H6   C16  C17  112.84  3.000
 4FJ  N2   C16  C17  105.12  3.000
 4FJ  C18  C17  C26  110.36  3.000
 4FJ  C18  C17  C23  112.50  3.000
 4FJ  C26  C17  C23  108.39  3.000
 4FJ  C18  C17  C16  101.59  3.000
 4FJ  C26  C17  C16  111.35  3.000
 4FJ  C23  C17  C16  112.58  3.000
 4FJ  N2   C19  C18  110.13  3.000
 4FJ  C18  C19  C22  119.97  3.000
 4FJ  N2   C19  C22  129.86  3.000
 4FJ  N5   C21  C20  122.17  3.000
 4FJ  N5   C21  C22  120.21  3.000
 4FJ  C20  C21  C22  117.61  3.000
 4FJ  H8   C22  C21  121.75  3.000
 4FJ  H8   C22  C19  120.52  3.000
 4FJ  C21  C22  C19  117.72  3.000
 4FJ  H10  C23  H9   106.88  3.000
 4FJ  H10  C23  C24  109.50  3.000
 4FJ  H9   C23  C24  109.55  3.000
 4FJ  H10  C23  C17  110.60  3.000
 4FJ  H9   C23  C17  108.79  3.000
 4FJ  C24  C23  C17  111.40  3.000
 4FJ  H12  C24  H11  107.02  3.000
 4FJ  H12  C24  O1   110.35  3.000
 4FJ  H11  C24  O1   107.12  3.000
 4FJ  H12  C24  C23  110.02  3.000
 4FJ  H11  C24  C23  110.46  3.000
 4FJ  O1   C24  C23  111.71  3.000
 4FJ  H14  C25  H13  106.96  3.000
 4FJ  H14  C25  C26  110.19  3.000
 4FJ  H13  C25  C26  110.15  3.000
 4FJ  H14  C25  O1   110.17  3.000
 4FJ  H13  C25  O1   107.14  3.000
 4FJ  C26  C25  O1   112.05  3.000
 4FJ  H16  C27  H15  107.33  3.000
 4FJ  H16  C27  N5   110.68  3.000
 4FJ  H15  C27  N5   110.73  3.000
 4FJ  H16  C27  C28  107.58  3.000
 4FJ  H15  C27  C28  109.91  3.000
 4FJ  N5   C27  C28  110.51  3.000
 4FJ  H18  C28  H17  107.98  3.000
 4FJ  H18  C28  O2   107.73  3.000
 4FJ  H17  C28  O2   110.48  3.000
 4FJ  H18  C28  C27  109.44  3.000
 4FJ  H17  C28  C27  109.34  3.000
 4FJ  O2   C28  C27  111.78  3.000
 4FJ  H20  C30  H19  107.46  3.000
 4FJ  H20  C30  C29  107.42  3.000
 4FJ  H19  C30  C29  109.92  3.000
 4FJ  H20  C30  N5   109.85  3.000
 4FJ  H19  C30  N5   111.69  3.000
 4FJ  C29  C30  N5   110.37  3.000
 4FJ  C25  O1   C24  111.77  3.000
 4FJ  H22  C26  H21  107.00  3.000
 4FJ  H22  C26  C25  109.52  3.000
 4FJ  H21  C26  C25  109.36  3.000
 4FJ  H22  C26  C17  108.87  3.000
 4FJ  H21  C26  C17  110.36  3.000
 4FJ  C25  C26  C17  111.61  3.000
 4FJ  N4   C18  C19  122.89  3.000
 4FJ  N4   C18  C17  126.63  3.000
 4FJ  C19  C18  C17  110.44  3.000
 4FJ  C20  N4   C18  118.30  3.000
 4FJ  H23  C20  N4   115.37  3.000
 4FJ  H23  C20  C21  121.15  3.000
 4FJ  N4   C20  C21  123.48  3.000
 4FJ  C30  N5   C27  111.96  3.000
 4FJ  C27  N5   C21  117.40  3.000
 4FJ  C30  N5   C21  117.76  3.000
 4FJ  C29  O2   C28  110.10  3.000
 4FJ  H25  C29  H24  107.88  3.000
 4FJ  H25  C29  O2   110.46  3.000
 4FJ  H24  C29  O2   107.68  3.000
 4FJ  H25  C29  C30  109.25  3.000
 4FJ  H24  C29  C30  109.35  3.000
 4FJ  O2   C29  C30  112.10  3.000
 4FJ  C7   N2   C19  123.97  3.000
 4FJ  C19  N2   C16  109.95  3.000
 4FJ  C7   N2   C16  120.35  3.000
 4FJ  C1   C7   C8   120.26  3.000
 4FJ  C8   C7   N2   121.95  3.000
 4FJ  C1   C7   N2   117.76  3.000
 4FJ  C9   C8   C7   116.64  3.000
 4FJ  C9   C8   C11  121.78  3.000
 4FJ  C7   C8   C11  121.44  3.000
 4FJ  C2   C1   C6   119.11  3.000
 4FJ  C2   C1   C7   117.58  3.000
 4FJ  C6   C1   C7   123.31  3.000
 4FJ  H26  C6   C5   119.57  3.000
 4FJ  H26  C6   C1   119.73  3.000
 4FJ  C5   C6   C1   120.70  3.000
 4FJ  H27  C5   C4   120.02  3.000
 4FJ  H27  C5   C6   121.02  3.000
 4FJ  C4   C5   C6   118.96  3.000
 4FJ  C3   C4   F1   119.57  3.000
 4FJ  C3   C4   C5   122.72  3.000
 4FJ  F1   C4   C5   117.71  3.000
 4FJ  H28  C3   C2   119.73  3.000
 4FJ  H28  C3   C4   121.61  3.000
 4FJ  C2   C3   C4   118.66  3.000
 4FJ  N1   C2   C3   118.41  3.000
 4FJ  N1   C2   C1   121.77  3.000
 4FJ  C3   C2   C1   119.80  3.000
 4FJ  C9   N1   C2   119.46  3.000
 4FJ  C10  C9   N1   114.65  3.000
 4FJ  C10  C9   C8   121.34  3.000
 4FJ  N1   C9   C8   124.01  3.000
 4FJ  N3   C10  C12  122.65  3.000
 4FJ  C12  C10  C9   120.35  3.000
 4FJ  N3   C10  C9   116.96  3.000
 4FJ  H29  C12  C10  120.33  3.000
 4FJ  H29  C12  C13  121.11  3.000
 4FJ  C10  C12  C13  118.55  3.000
 4FJ  H30  C15  N3   116.38  3.000
 4FJ  H30  C15  C14  120.28  3.000
 4FJ  N3   C15  C14  123.34  3.000
 4FJ  C15  N3   C10  118.39  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
 4FJ  CONST_01  C9   C10  C12  C13   180.00   0.0  0
 4FJ  CONST_02  N3   C10  C12  C13     0.00   0.0  0
 4FJ  CONST_03  N3   C15  C14  C13     0.00   0.0  0
 4FJ  CONST_04  C10  N3   C15  C14     0.00   0.0  0
 4FJ  CONST_05  C10  C12  C13  C14     0.00   0.0  0
 4FJ  CONST_06  C20  N4   C18  C19     0.00   0.0  0
 4FJ  CONST_07  C20  C21  C22  C19     0.00   0.0  0
 4FJ  CONST_08  C18  C19  C22  C21     0.00   0.0  0
 4FJ  CONST_09  C18  N4   C20  C21     0.00   0.0  0
 4FJ  CONST_10  N4   C18  C19  C22     0.00   0.0  0
 4FJ  CONST_11  N4   C20  C21  C22     0.00   0.0  0
 4FJ  CONST_12  C5   C6   C1   C7    180.00   0.0  0
 4FJ  CONST_13  C3   C2   C1   C7    180.00   0.0  0
 4FJ  CONST_14  N1   C2   C1   C7      0.00   0.0  0
 4FJ  CONST_15  N1   C9   C8   C7      0.00   0.0  0
 4FJ  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 4FJ  CONST_17  C6   C1   C7   C8    180.00   0.0  0
 4FJ  CONST_18  C2   C1   C7   C8      0.00   0.0  0
 4FJ  CONST_19  C2   N1   C9   C8      0.00   0.0  0
 4FJ  CONST_22  C4   C5   C6   C1      0.00   0.0  0
 4FJ  CONST_23  C4   C3   C2   C1      0.00   0.0  0
 4FJ  CONST_24  C9   N1   C2   C1      0.00   0.0  0
 4FJ  CONST_25  C9   C8   C7   C1      0.00   0.0  0
 4FJ  CONST_26  C3   C4   C5   C6      0.00   0.0  0
 4FJ  CONST_27  C3   C2   C1   C6      0.00   0.0  0
 4FJ  CONST_28  N1   C2   C1   C6    180.00   0.0  0
 4FJ  CONST_29  C2   C3   C4   C5      0.00   0.0  0
 4FJ  CONST_30  C2   C1   C6   C5      0.00   0.0  0
 4FJ  CONST_31  N1   C2   C3   C4    180.00   0.0  0
 4FJ  CONST_32  C9   N1   C2   C3    180.00   0.0  0
 4FJ  CONST_33  C10  C9   N1   C2    180.00   0.0  0
 4FJ  CONST_36  C15  N3   C10  C9    180.00   0.0  0
 4FJ  CONST_37  C15  N3   C10  C12     0.00   0.0  0
 4FJ  CONST_38  C15  C14  C13  C12     0.00   0.0  0
 4FJ  CONST_39  N5   C21  C22  C19   180.00   0.0  0
 4FJ  CONST_40  N5   C21  C20  N4    180.00   0.0  0
 4FJ  CONST_41  C6   C1   C7   N2      0.00   0.0  0
 4FJ  CONST_42  C2   C1   C7   N2    180.00   0.0  0
 4FJ  CONST_43  C9   C8   C7   N2    180.00   0.0  0
 4FJ  CONST_44  C1   C7   C8   C11   180.00   0.0  0
 4FJ  CONST_45  N2   C7   C8   C11     0.00   0.0  0
 4FJ  CONST_46  N1   C9   C8   C11   180.00   0.0  0
 4FJ  CONST_47  C10  C9   C8   C11     0.00   0.0  0
 4FJ  CONST_48  F1   C4   C5   C6    180.00   0.0  0
 4FJ  CONST_49  C2   C3   C4   F1    180.00   0.0  0
 4FJ  CONST_50  H30  C15  C14  C13   180.00   0.0  0
 4FJ  CONST_51  H29  C12  C13  C14   180.00   0.0  0
 4FJ  CONST_52  H23  C20  C21  C22   180.00   0.0  0
 4FJ  CONST_53  H8   C22  C19  C18   180.00   0.0  0
 4FJ  CONST_54  H26  C6   C1   C7      0.00   0.0  0
 4FJ  CONST_55  H27  C5   C6   C1    180.00   0.0  0
 4FJ  CONST_56  H28  C3   C2   C1    180.00   0.0  0
 4FJ  CONST_57  H4   C13  C12  C10   180.00   0.0  0
 4FJ  CONST_58  H5   C14  C13  C12   180.00   0.0  0
 4FJ  Var_01    C24  C23  C17  C16    72.96  30.0  3
 4FJ  Var_02    C25  C26  C17  C16   -74.52  30.0  3
 4FJ  Var_03    C19  C18  C17  C16   -10.47  30.0  1
 4FJ  Var_04    C1   C7   N2   C16   -81.26  30.0  2
 4FJ  Var_05    C18  C19  N2   C16    10.02  30.0  1
 4FJ  Var_06    O1   C24  C23  C17    56.84  30.0  1
 4FJ  Var_07    C7   N2   C16  C17  -170.67  30.0  1
 4FJ  Var_08    O1   C25  C26  C17   -55.08  30.0  1
 4FJ  Var_09    C29  C30  N5   C21   167.58  30.0  1
 4FJ  Var_10    C28  C27  N5   C21  -167.21  30.0  1
 4FJ  Var_11    C30  N5   C21  C22  -179.33  30.0  2
 4FJ  Var_12    N2   C16  C17  C23   136.08  30.0  1
 4FJ  Var_13    C26  C25  O1   C24    59.89  30.0  1
 4FJ  Var_14    C30  C29  O2   C28   -59.22  30.0  1
 4FJ  Var_15    O2   C29  C30  N5     55.60  30.0  1
 4FJ  Var_16    O2   C28  C27  N5    -55.65  30.0  1
 4FJ  Var_17    H1   C11  C8   C7     95.64  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
 4FJ  plan-1  C17  0.020
 4FJ  plan-1  C19  0.020
 4FJ  plan-1  C21  0.020
 4FJ  plan-1  C22  0.020
 4FJ  plan-1  C18  0.020
 4FJ  plan-1  N4   0.020
 4FJ  plan-1  C20  0.020
 4FJ  plan-1  N5   0.020
 4FJ  plan-1  N2   0.020
 4FJ  plan-1  H8   0.020
 4FJ  plan-1  H23  0.020
 4FJ  plan-2  C13  0.020
 4FJ  plan-2  C14  0.020
 4FJ  plan-2  C9   0.020
 4FJ  plan-2  C10  0.020
 4FJ  plan-2  C12  0.020
 4FJ  plan-2  C15  0.020
 4FJ  plan-2  N3   0.020
 4FJ  plan-2  H4   0.020
 4FJ  plan-2  H5   0.020
 4FJ  plan-2  H29  0.020
 4FJ  plan-2  H30  0.020
 4FJ  plan-3  C11  0.020
 4FJ  plan-3  N2   0.020
 4FJ  plan-3  C7   0.020
 4FJ  plan-3  C8   0.020
 4FJ  plan-3  C1   0.020
 4FJ  plan-3  C6   0.020
 4FJ  plan-3  C5   0.020
 4FJ  plan-3  C4   0.020
 4FJ  plan-3  F1   0.020
 4FJ  plan-3  C3   0.020
 4FJ  plan-3  C2   0.020
 4FJ  plan-3  N1   0.020
 4FJ  plan-3  C9   0.020
 4FJ  plan-3  C10  0.020
 4FJ  plan-3  H26  0.020
 4FJ  plan-3  H27  0.020
 4FJ  plan-3  H28  0.020

