# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 19:16:47 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCCCCNC(=O)c1ccc2C(=O)OC3(c4ccc(O)cc4Oc5cc(O)ccc35)c2c1
#
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
 FLQ  FLQ  N-[6-(acetylamino)hexyl]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxamide  ligand  66  38  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLQ
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
 FLQ  C1    C  CR6   0   0.363  -1.5650   3.9835   5.5636
 FLQ  O1    O  OH1   0  -0.627  -2.2160   3.8852   6.7344
 FLQ  C2    C  CR16  0  -0.430  -2.1497   4.7421   4.5628
 FLQ  C3    C  CR66  0   0.348  -1.5189   4.8435   3.3303
 FLQ  O2    O  O     0  -0.492  -2.1635   5.5948   2.4060
 FLQ  C4    C  CR66  0   0.350  -1.6698   5.6928   1.1512
 FLQ  C5    C  CR16  0  -0.490  -2.4425   6.4318   0.2607
 FLQ  C6    C  CR6   0   0.371  -2.0177   6.5813  -1.0495
 FLQ  O3    O  OH1   0  -0.623  -2.7139   7.2794  -1.9587
 FLQ  C7    C  CR16  0  -0.338  -0.8220   5.9855  -1.4677
 FLQ  C8    C  CR16  0  -0.294  -0.0803   5.2574  -0.5660
 FLQ  C9    C  CR66  0   0.082  -0.4813   5.0939   0.7621
 FLQ  C10   C  C     0   0.033   0.3592   4.3203   1.7332
 FLQ  C11   C  CR66  0   0.093  -0.3148   4.2049   3.0680
 FLQ  C12   C  CR16  0  -0.277   0.2528   3.4548   4.0960
 FLQ  C13   C  CR16  0  -0.382  -0.3442   3.3445   5.3319
 FLQ  C16   C  CH2   0  -0.425  -4.8569  -0.0442   1.8710
 FLQ  C17   C  CH2   0  -0.427  -3.9348  -0.0076   0.6570
 FLQ  C18   C  CH2   0  -0.427  -3.2610  -1.3436   0.3778
 FLQ  C19   C  CH2   0  -0.311  -2.2819  -1.2908  -0.7921
 FLQ  O4    O  O     0  -0.483   0.2557  -1.5865   0.4710
 FLQ  N1    N  NH1   0  -0.626  -1.2530  -0.2862  -0.6066
 FLQ  C1'   C  CR6   0  -0.042   0.6570   0.7486   0.4068
 FLQ  C2'   C  CR16  0  -0.277   2.0548   0.7007   0.3289
 FLQ  C3'   C  CR16  0  -0.283   2.8232   1.8032   0.6588
 FLQ  C4'   C  CR56  0  -0.117   2.1561   2.9389   1.0963
 FLQ  C5'   C  CR56  0   0.182   0.7851   2.9815   1.1942
 FLQ  C6'   C  CR16  0  -0.335   0.0072   1.8962   0.8475
 FLQ  O8'   O  O     0  -0.453   1.6370   5.0060   1.9002
 FLQ  C9'   C  CR5   0   0.544   2.6783   4.2381   1.5449
 FLQ  O9'   O  O     0  -0.410   3.8135   4.6229   1.6135
 FLQ  C20   C  CH2   0  -0.431  -5.2695   1.3392   2.3681
 FLQ  C21   C  CH2   0  -0.299  -4.1308   2.1664   2.9668
 FLQ  N2    N  NH1   0  -0.610  -3.5551   1.5817   4.1559
 FLQ  C22   C  C     0   0.530  -2.4216   0.8586   4.1860
 FLQ  O5    O  O     0  -0.481  -1.7528   0.6039   3.1940
 FLQ  C23   C  CH3   0  -0.782  -2.0436   0.3324   5.5513
 FLQ  HO1   H  HOH1  0   0.478  -1.7055   3.3615   7.3622
 FLQ  H2    H  HCR6  0   0.279  -3.0976   5.2380   4.7303
 FLQ  H5    H  HCR6  0   0.290  -3.3683   6.8801   0.6031
 FLQ  HO3   H  HOH1  0   0.480  -3.5222   7.6357  -1.5723
 FLQ  H7    H  HCR6  0   0.272  -0.4904   6.0972  -2.4915
 FLQ  H8    H  HCR6  0   0.265   0.8395   4.7980  -0.9069
 FLQ  H12   H  HCR6  0   0.262   1.1888   2.9368   3.9271
 FLQ  H13   H  HCR6  0   0.278   0.1241   2.7518   6.1081
 FLQ  H161  H  HCH2  0   0.223  -5.7554  -0.6178   1.6247
 FLQ  H162  H  HCH2  0   0.215  -4.3693  -0.5911   2.6834
 FLQ  H171  H  HCH2  0   0.208  -4.5010   0.3167  -0.2229
 FLQ  H172  H  HCH2  0   0.229  -3.1599   0.7429   0.8192
 FLQ  H181  H  HCH2  0   0.224  -4.0111  -2.1114   0.1651
 FLQ  H182  H  HCH2  0   0.224  -2.7272  -1.6681   1.2751
 FLQ  H191  H  HCH2  0   0.248  -2.8067  -1.0491  -1.7172
 FLQ  H192  H  HCH2  0   0.253  -1.8088  -2.2614  -0.9389
 FLQ  HN1   H  HNH1  0   0.407  -1.4649   0.6489  -0.9127
 FLQ  H2'   H  HCR6  0   0.274   2.5371  -0.2095  -0.0015
 FLQ  H3'   H  HCR6  0   0.277   3.9022   1.7730   0.5864
 FLQ  H6'   H  HCR6  0   0.278  -1.0676   1.9279   0.9643
 FLQ  H201  H  HCH2  0   0.219  -5.7060   1.9139   1.5451
 FLQ  H202  H  HCH2  0   0.226  -6.0583   1.2368   3.1191
 FLQ  H211  H  HCH2  0   0.241  -3.3348   2.3172   2.2388
 FLQ  H212  H  HCH2  0   0.247  -4.5028   3.1588   3.2277
 FLQ  HN2   H  HNH1  0   0.391  -4.0360   1.7440   5.0248
 FLQ  H231  H  HCH3  0   0.269  -2.3409  -0.7150   5.6287
 FLQ  H232  H  HCH3  0   0.257  -0.9637   0.3759   5.6769
 FLQ  H233  H  HCH3  0   0.238  -2.5142   0.8730   6.3713
 FLQ  C14   C  C     0   0.526  -0.1311  -0.4886   0.0972

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
 FLQ  C1   O1    single    1.343  0.020  1.343
 FLQ  C1   C2    aromatic  1.385  0.020  1.385
 FLQ  C1   C13   aromatic  1.397  0.020  1.397
 FLQ  O1   HO1   single    0.850  0.020  0.980
 FLQ  C2   C3    aromatic  1.388  0.020  1.388
 FLQ  C2   H2    single    0.930  0.020  1.080
 FLQ  C3   O2    single    1.354  0.020  1.354
 FLQ  C3   C11   aromatic  1.388  0.020  1.388
 FLQ  O2   C4    single    1.352  0.020  1.352
 FLQ  C4   C5    aromatic  1.392  0.020  1.392
 FLQ  C4   C9    aromatic  1.387  0.020  1.387
 FLQ  C5   C6    aromatic  1.385  0.020  1.385
 FLQ  C5   H5    single    0.930  0.020  1.080
 FLQ  C6   O3    single    1.341  0.020  1.341
 FLQ  C6   C7    aromatic  1.400  0.020  1.400
 FLQ  O3   HO3   single    0.850  0.020  0.980
 FLQ  C7   C8    aromatic  1.376  0.020  1.376
 FLQ  C7   H7    single    0.930  0.020  1.080
 FLQ  C8   C9    aromatic  1.397  0.020  1.397
 FLQ  C8   H8    single    0.930  0.020  1.080
 FLQ  C9   C10   single    1.499  0.020  1.499
 FLQ  C10  C11   single    1.500  0.020  1.500
 FLQ  C10  C5'   single    1.505  0.020  1.505
 FLQ  C10  O8'   single    1.460  0.020  1.460
 FLQ  C11  C12   aromatic  1.393  0.020  1.393
 FLQ  C12  C13   aromatic  1.377  0.020  1.377
 FLQ  C12  H12   single    0.930  0.020  1.080
 FLQ  C13  H13   single    0.930  0.020  1.080
 FLQ  C14  O4    double    1.223  0.020  1.223
 FLQ  C14  N1    single    1.340  0.020  1.340
 FLQ  C14  C1'   single    1.499  0.020  1.499
 FLQ  C16  C17   single    1.525  0.020  1.525
 FLQ  C16  C20   single    1.527  0.020  1.527
 FLQ  C16  H161  single    0.970  0.020  1.090
 FLQ  C16  H162  single    0.970  0.020  1.090
 FLQ  C17  C18   single    1.522  0.020  1.522
 FLQ  C17  H171  single    0.970  0.020  1.090
 FLQ  C17  H172  single    0.970  0.020  1.090
 FLQ  C18  C19   single    1.526  0.020  1.526
 FLQ  C18  H181  single    0.970  0.020  1.090
 FLQ  C18  H182  single    0.970  0.020  1.090
 FLQ  C19  N1    single    1.450  0.020  1.450
 FLQ  C19  H191  single    0.970  0.020  1.090
 FLQ  C19  H192  single    0.970  0.020  1.090
 FLQ  N1   HN1   single    0.860  0.020  1.020
 FLQ  C1'  C2'   aromatic  1.401  0.020  1.401
 FLQ  C1'  C6'   aromatic  1.390  0.020  1.390
 FLQ  C2'  C3'   aromatic  1.384  0.020  1.384
 FLQ  C2'  H2'   single    0.930  0.020  1.080
 FLQ  C3'  C4'   aromatic  1.388  0.020  1.388
 FLQ  C3'  H3'   single    0.930  0.020  1.080
 FLQ  C4'  C5'   aromatic  1.375  0.020  1.375
 FLQ  C4'  C9'   single    1.470  0.020  1.470
 FLQ  C5'  C6'   aromatic  1.380  0.020  1.380
 FLQ  C6'  H6'   single    0.930  0.020  1.080
 FLQ  O8'  C9'   single    1.342  0.020  1.342
 FLQ  C9'  O9'   double    1.201  0.020  1.201
 FLQ  C20  C21   single    1.529  0.020  1.529
 FLQ  C20  H201  single    0.970  0.020  1.090
 FLQ  C20  H202  single    0.970  0.020  1.090
 FLQ  C21  N2    single    1.445  0.020  1.445
 FLQ  C21  H211  single    0.970  0.020  1.090
 FLQ  C21  H212  single    0.970  0.020  1.090
 FLQ  N2   C22   single    1.345  0.020  1.345
 FLQ  N2   HN2   single    0.860  0.020  1.020
 FLQ  C22  O5    double    1.223  0.020  1.223
 FLQ  C22  C23   single    1.511  0.020  1.511
 FLQ  C23  H231  single    0.970  0.020  1.090
 FLQ  C23  H232  single    0.970  0.020  1.090
 FLQ  C23  H233  single    0.970  0.020  1.090

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
 FLQ  C13   C1   C2    119.96  3.000
 FLQ  C13   C1   O1    122.31  3.000
 FLQ  C2    C1   O1    117.73  3.000
 FLQ  HO1   O1   C1    110.54  3.000
 FLQ  H2    C2   C3    120.11  3.000
 FLQ  H2    C2   C1    120.56  3.000
 FLQ  C3    C2   C1    119.32  3.000
 FLQ  C11   C3   O2    122.62  3.000
 FLQ  C11   C3   C2    121.89  3.000
 FLQ  O2    C3   C2    115.48  3.000
 FLQ  C4    O2   C3    119.99  3.000
 FLQ  C9    C4   C5    121.72  3.000
 FLQ  C9    C4   O2    122.83  3.000
 FLQ  C5    C4   O2    115.45  3.000
 FLQ  H5    C5   C6    121.06  3.000
 FLQ  H5    C5   C4    119.45  3.000
 FLQ  C6    C5   C4    119.49  3.000
 FLQ  C7    C6   O3    117.54  3.000
 FLQ  C7    C6   C5    119.90  3.000
 FLQ  O3    C6   C5    122.56  3.000
 FLQ  HO3   O3   C6    110.85  3.000
 FLQ  H7    C7   C8    120.64  3.000
 FLQ  H7    C7   C6    120.03  3.000
 FLQ  C8    C7   C6    119.33  3.000
 FLQ  H8    C8   C9    119.55  3.000
 FLQ  H8    C8   C7    118.42  3.000
 FLQ  C9    C8   C7    122.03  3.000
 FLQ  C10   C9   C8    121.02  3.000
 FLQ  C10   C9   C4    121.44  3.000
 FLQ  C8    C9   C4    117.53  3.000
 FLQ  O8'   C10  C5'   102.19  3.000
 FLQ  O8'   C10  C11   109.13  3.000
 FLQ  C5'   C10  C11   112.18  3.000
 FLQ  O8'   C10  C9    108.81  3.000
 FLQ  C5'   C10  C9    112.68  3.000
 FLQ  C11   C10  C9    111.36  3.000
 FLQ  C12   C11  C10   121.00  3.000
 FLQ  C12   C11  C3    117.49  3.000
 FLQ  C10   C11  C3    121.51  3.000
 FLQ  H12   C12  C13   118.45  3.000
 FLQ  H12   C12  C11   119.63  3.000
 FLQ  C13   C12  C11   121.92  3.000
 FLQ  H13   C13  C12   119.98  3.000
 FLQ  H13   C13  C1    120.61  3.000
 FLQ  C12   C13  C1    119.41  3.000
 FLQ  H162  C16  H161  105.73  3.000
 FLQ  H162  C16  C20   109.37  3.000
 FLQ  H161  C16  C20   109.04  3.000
 FLQ  H162  C16  C17   109.50  3.000
 FLQ  H161  C16  C17   109.27  3.000
 FLQ  C20   C16  C17   113.63  3.000
 FLQ  H172  C17  H171  106.44  3.000
 FLQ  H172  C17  C18   108.46  3.000
 FLQ  H171  C17  C18   109.95  3.000
 FLQ  H172  C17  C16   109.13  3.000
 FLQ  H171  C17  C16   109.51  3.000
 FLQ  C18   C17  C16   113.12  3.000
 FLQ  H182  C18  H181  106.61  3.000
 FLQ  H182  C18  C19   109.03  3.000
 FLQ  H181  C18  C19   108.36  3.000
 FLQ  H182  C18  C17   109.03  3.000
 FLQ  H181  C18  C17   110.37  3.000
 FLQ  C19   C18  C17   113.22  3.000
 FLQ  H192  C19  H191  106.98  3.000
 FLQ  H192  C19  N1    109.05  3.000
 FLQ  H191  C19  N1    107.24  3.000
 FLQ  H192  C19  C18   110.54  3.000
 FLQ  H191  C19  C18   110.43  3.000
 FLQ  N1    C19  C18   112.40  3.000
 FLQ  HN1   N1   C19   117.10  3.000
 FLQ  HN1   N1   C14   118.45  3.000
 FLQ  C19   N1   C14   123.83  3.000
 FLQ  C6'   C1'  C2'   120.81  3.000
 FLQ  C6'   C1'  C14   120.06  3.000
 FLQ  C2'   C1'  C14   119.00  3.000
 FLQ  H2'   C2'  C3'   119.72  3.000
 FLQ  H2'   C2'  C1'   119.38  3.000
 FLQ  C3'   C2'  C1'   120.90  3.000
 FLQ  H3'   C3'  C4'   121.56  3.000
 FLQ  H3'   C3'  C2'   121.03  3.000
 FLQ  C4'   C3'  C2'   117.41  3.000
 FLQ  C9'   C4'  C5'   107.76  3.000
 FLQ  C9'   C4'  C3'   130.43  3.000
 FLQ  C5'   C4'  C3'   121.80  3.000
 FLQ  C6'   C5'  C4'   121.33  3.000
 FLQ  C6'   C5'  C10   129.08  3.000
 FLQ  C4'   C5'  C10   109.58  3.000
 FLQ  H6'   C6'  C5'   120.67  3.000
 FLQ  H6'   C6'  C1'   121.53  3.000
 FLQ  C5'   C6'  C1'   117.73  3.000
 FLQ  C9'   O8'  C10   112.35  3.000
 FLQ  O9'   C9'  O8'   122.36  3.000
 FLQ  O9'   C9'  C4'   129.53  3.000
 FLQ  O8'   C9'  C4'   108.11  3.000
 FLQ  H202  C20  H201  106.13  3.000
 FLQ  H202  C20  C21   108.59  3.000
 FLQ  H201  C20  C21   107.89  3.000
 FLQ  H202  C20  C16   109.48  3.000
 FLQ  H201  C20  C16   109.80  3.000
 FLQ  C21   C20  C16   114.60  3.000
 FLQ  H212  C21  H211  106.44  3.000
 FLQ  H212  C21  N2    107.88  3.000
 FLQ  H211  C21  N2    108.36  3.000
 FLQ  H212  C21  C20   109.36  3.000
 FLQ  H211  C21  C20   110.94  3.000
 FLQ  N2    C21  C20   113.57  3.000
 FLQ  HN2   N2   C22   118.04  3.000
 FLQ  HN2   N2   C21   117.06  3.000
 FLQ  C22   N2   C21   124.88  3.000
 FLQ  C23   C22  O5    121.56  3.000
 FLQ  C23   C22  N2    114.73  3.000
 FLQ  O5    C22  N2    123.69  3.000
 FLQ  H233  C23  H232  108.79  3.000
 FLQ  H233  C23  H231  107.77  3.000
 FLQ  H232  C23  H231  107.49  3.000
 FLQ  H233  C23  C22   113.54  3.000
 FLQ  H232  C23  C22   109.80  3.000
 FLQ  H231  C23  C22   109.26  3.000
 FLQ  C1'   C14  N1    115.09  3.000
 FLQ  C1'   C14  O4    120.77  3.000
 FLQ  N1    C14  O4    124.14  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
 FLQ  CONST_01  C11   C3   C2   C1      0.00   0.0  0
 FLQ  CONST_02  C11   C12  C13  C1      0.00   0.0  0
 FLQ  CONST_03  C12   C13  C1   C2      0.00   0.0  0
 FLQ  CONST_04  C12   C11  C3   C2      0.00   0.0  0
 FLQ  CONST_05  C13   C1   C2   C3      0.00   0.0  0
 FLQ  CONST_06  C13   C12  C11  C3      0.00   0.0  0
 FLQ  CONST_07  C7    C6   C5   C4      0.00   0.0  0
 FLQ  CONST_08  C7    C8   C9   C4      0.00   0.0  0
 FLQ  CONST_09  C8    C9   C4   C5      0.00   0.0  0
 FLQ  CONST_10  C8    C7   C6   C5      0.00   0.0  0
 FLQ  CONST_11  C9    C4   C5   C6      0.00   0.0  0
 FLQ  CONST_12  C9    C8   C7   C6      0.00   0.0  0
 FLQ  CONST_13  C4'   C3'  C2'  C1'     0.00   0.0  0
 FLQ  CONST_14  C4'   C5'  C6'  C1'     0.00   0.0  0
 FLQ  CONST_15  C5'   C6'  C1'  C2'     0.00   0.0  0
 FLQ  CONST_16  C5'   C4'  C3'  C2'     0.00   0.0  0
 FLQ  CONST_17  C6'   C1'  C2'  C3'     0.00   0.0  0
 FLQ  CONST_18  C6'   C5'  C4'  C3'     0.00   0.0  0
 FLQ  CONST_19  C10   C11  C3   C2    180.00   0.0  0
 FLQ  CONST_20  C10   C11  C3   O2      0.00   0.0  0
 FLQ  CONST_21  C10   C9   C4   O2      0.00   0.0  0
 FLQ  CONST_22  C10   C9   C4   C5    180.00   0.0  0
 FLQ  CONST_23  C10   C9   C8   C7    180.00   0.0  0
 FLQ  CONST_24  C13   C12  C11  C10   180.00   0.0  0
 FLQ  CONST_25  C3    C2   C1   O1    180.00   0.0  0
 FLQ  CONST_26  C12   C13  C1   O1    180.00   0.0  0
 FLQ  CONST_27  O3    C6   C5   C4    180.00   0.0  0
 FLQ  CONST_28  C8    C7   C6   O3    180.00   0.0  0
 FLQ  CONST_29  C3'   C2'  C1'  C14   180.00   0.0  0
 FLQ  CONST_30  C5'   C6'  C1'  C14   180.00   0.0  0
 FLQ  CONST_31  H12   C12  C13  C1    180.00   0.0  0
 FLQ  CONST_32  H13   C13  C1   C2    180.00   0.0  0
 FLQ  CONST_33  H2    C2   C3   O2      0.00   0.0  0
 FLQ  CONST_34  H5    C5   C4   O2      0.00   0.0  0
 FLQ  CONST_35  H8    C8   C9   C4    180.00   0.0  0
 FLQ  CONST_36  H7    C7   C6   C5    180.00   0.0  0
 FLQ  CONST_37  H6'   C6'  C5'  C10     0.00   0.0  0
 FLQ  CONST_38  H3'   C3'  C2'  C1'   180.00   0.0  0
 FLQ  CONST_39  H2'   C2'  C3'  C4'   180.00   0.0  0
 FLQ  CONST_40  C1'   C14  N1   C19   180.00   0.0  0
 FLQ  CONST_41  HN1   N1   C14  C1'     0.00   0.0  0
 FLQ  CONST_42  O4    C14  N1   C19     0.00   0.0  0
 FLQ  CONST_43  O5    C22  N2   C21     0.00   0.0  0
 FLQ  CONST_44  C23   C22  N2   C21   180.00   0.0  0
 FLQ  CONST_45  HN2   N2   C22  O5    180.00   0.0  0
 FLQ  Var_01    C5    C4   O2   C3    176.83  30.0  1
 FLQ  Var_02    C9    C10  C11  C3     -4.36  30.0  1
 FLQ  Var_03    C11   C3   O2   C4      3.22  30.0  1
 FLQ  Var_04    C11   C10  C9   C4      4.88  30.0  1
 FLQ  Var_05    C4'   C5'  C10  C9    117.36  30.0  2
 FLQ  Var_06    C4'   C9'  O8'  C10     0.11  30.0  1
 FLQ  Var_07    O8'   C9'  C4'  C3'  -178.50  30.0  1
 FLQ  Var_08    C2'   C1'  C14  O4     39.79  30.0  2
 FLQ  Var_09    C18   C19  N1   C14    83.81  30.0  1
 FLQ  Var_10    C19   C18  C17  C16  -176.98  30.0  3
 FLQ  Var_11    N2    C21  C20  C16   -63.42  30.0  3
 FLQ  Var_12    C21   C20  C16  C17   -67.53  30.0  3
 FLQ  Var_13    N1    C19  C18  C17    56.60  30.0  3
 FLQ  Var_14    C20   C16  C17  C18   165.92  30.0  1
 FLQ  Var_15    C22   N2   C21  C20    98.93  30.0  3
 FLQ  Var_16    H231  C23  C22  N2    100.07  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
 FLQ  plan-1  C10  0.020
 FLQ  plan-1  C1'  0.020
 FLQ  plan-1  C2'  0.020
 FLQ  plan-1  C3'  0.020
 FLQ  plan-1  C4'  0.020
 FLQ  plan-1  C5'  0.020
 FLQ  plan-1  C6'  0.020
 FLQ  plan-1  C9'  0.020
 FLQ  plan-1  H2'  0.020
 FLQ  plan-1  H3'  0.020
 FLQ  plan-1  H6'  0.020
 FLQ  plan-1  C14  0.020
 FLQ  plan-2  C1   0.020
 FLQ  plan-2  O1   0.020
 FLQ  plan-2  C2   0.020
 FLQ  plan-2  C3   0.020
 FLQ  plan-2  O2   0.020
 FLQ  plan-2  C10  0.020
 FLQ  plan-2  C11  0.020
 FLQ  plan-2  C12  0.020
 FLQ  plan-2  C13  0.020
 FLQ  plan-2  H2   0.020
 FLQ  plan-2  H12  0.020
 FLQ  plan-2  H13  0.020
 FLQ  plan-3  O2   0.020
 FLQ  plan-3  C4   0.020
 FLQ  plan-3  C5   0.020
 FLQ  plan-3  C6   0.020
 FLQ  plan-3  O3   0.020
 FLQ  plan-3  C7   0.020
 FLQ  plan-3  C8   0.020
 FLQ  plan-3  C9   0.020
 FLQ  plan-3  C10  0.020
 FLQ  plan-3  H5   0.020
 FLQ  plan-3  H7   0.020
 FLQ  plan-3  H8   0.020
 FLQ  plan-4  C21  0.020
 FLQ  plan-4  N2   0.020
 FLQ  plan-4  C22  0.020
 FLQ  plan-4  O5   0.020
 FLQ  plan-4  C23  0.020
 FLQ  plan-4  HN2  0.020
 FLQ  plan-5  C19  0.020
 FLQ  plan-5  O4   0.020
 FLQ  plan-5  N1   0.020
 FLQ  plan-5  C1'  0.020
 FLQ  plan-5  HN1  0.020
 FLQ  plan-5  C14  0.020
 FLQ  plan-6  C4'  0.020
 FLQ  plan-6  O8'  0.020
 FLQ  plan-6  C9'  0.020
 FLQ  plan-6  O9'  0.020

