# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 22:05:39 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(c(c2)C(O)=O)C3=C4C=CC(=O)C=C4Oc5cc(O)ccc35)cc1
#
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
 FL1  FL1  '2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-({[2-(4-sulfamoylphenyl)ethyl]carbamothioyl}amino)benzoic acid'  ligand  64  41  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FL1
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
 FL1  S1    S  S     0   1.363  -6.3559   0.9208  16.6513
 FL1  O1    O  OS    0  -0.659  -5.6196   0.5908  17.8604
 FL1  O2    O  OS    0  -0.659  -7.7469   1.3335  16.7348
 FL1  N1    N  NC2   0  -0.880  -6.3301  -0.4273  15.7103
 FL1  C1    C  CR6   0  -0.227  -5.4623   2.1893  15.7963
 FL1  C2    C  CR16  0  -0.214  -4.0928   2.3093  15.9832
 FL1  C3    C  CR16  0  -0.300  -3.3953   3.2862  15.2896
 FL1  C4    C  CR6   0   0.131  -4.0479   4.1534  14.4148
 FL1  C5    C  CR16  0  -0.292  -5.4267   4.0148  14.2537
 FL1  C6    C  CR16  0  -0.216  -6.1382   3.0407  14.9322
 FL1  C7    C  CH2   0  -0.493  -3.3176   5.2098  13.6320
 FL1  C29   C  CH2   0  -0.283  -2.0812   5.7760  14.3269
 FL1  N2    N  NH1   0  -0.612  -1.4995   6.8707  13.5842
 FL1  C8    C  C     0   0.395  -1.9296   8.1336  13.6285
 FL1  S2    S  S1    0  -0.394  -3.1569   8.6381  14.6557
 FL1  N3    N  NH1   0  -0.737  -1.2942   8.9676  12.7636
 FL1  C9    C  CR6   0   0.384  -1.5244  10.3418  12.6184
 FL1  C10   C  CR16  0  -0.231  -1.4957  11.2082  13.7067
 FL1  C11   C  CR16  0  -0.272  -1.7113  12.5603  13.5132
 FL1  C12   C  CR6   0  -0.025  -1.9356  13.0816  12.2435
 FL1  C13   C  CR6   0  -0.081  -1.9291  12.2174  11.1460
 FL1  C14   C  CR16  0  -0.329  -1.7281  10.8533  11.3455
 FL1  C15   C  C     0   0.513  -2.1486  12.7632   9.7823
 FL1  O3    O  O     0  -0.423  -2.3811  13.9260   9.5610
 FL1  O4    O  OH1   0  -0.589  -2.0621  11.8422   8.8359
 FL1  C16   C  CR6   0   0.273  -2.1927  14.5383  12.1500
 FL1  C17   C  CR16  0  -0.286   0.2216  15.0715  12.0789
 FL1  C18   C  CR16  0  -0.390   1.1976  15.9979  12.0333
 FL1  C19   C  CR6   0   0.378   0.9073  17.4325  12.0284
 FL1  C20   C  CR16  0  -0.542  -0.4883  17.7977  12.0698
 FL1  C21   C  CR16  0  -0.434  -5.0384  16.9310  12.2480
 FL1  C22   C  CR6   0   0.378  -6.1286  16.0712  12.2970
 FL1  C23   C  CR16  0  -0.374  -5.9346  14.6799  12.2992
 FL1  C24   C  CR16  0  -0.321  -4.6625  14.1680  12.2528
 FL1  C25   C  CR66  0   0.003  -3.5394  15.0075  12.2020
 FL1  C26   C  CR66  0   0.379  -3.7663  16.3904  12.2010
 FL1  C27   C  CR66  0  -0.056  -1.1642  15.4413  12.1252
 FL1  C28   C  CR66  0   0.426  -1.4565  16.8483  12.1166
 FL1  O5    O  O     0  -0.473  -2.7407  17.2583  12.1565
 FL1  O6    O  OC    0  -0.496   1.8119  18.2717  11.9911
 FL1  O7    O  OH1   0  -0.609  -7.3441  16.6189  12.3438
 FL1  HN11  H  HNC2  0   0.416  -5.4038  -0.8192  15.5817
 FL1  HN12  H  HNC2  0   0.417  -6.8035  -0.3107  14.8212
 FL1  H2    H  HCR6  0   0.283  -3.5620   1.6572  16.6638
 FL1  H3    H  HCR6  0   0.266  -2.3278   3.3625  15.4485
 FL1  H5    H  HCR6  0   0.265  -5.9574   4.6861  13.5898
 FL1  H6    H  HCR6  0   0.283  -7.2074   2.9601  14.7896
 FL1  H71   H  HCH2  0   0.254  -4.0053   6.0320  13.4242
 FL1  H72   H  HCH2  0   0.266  -3.0262   4.7951  12.6620
 FL1  H291  H  HCH2  0   0.265  -1.3031   5.0204  14.4243
 FL1  H292  H  HCH2  0   0.255  -2.3349   6.1238  15.3282
 FL1  HN2   H  HNH1  0   0.410  -0.7507   6.6375  12.9488
 FL1  HN3   H  HNH1  0   0.414  -0.7470   8.5389  12.0292
 FL1  H10   H  HCR6  0   0.284  -1.2978  10.8333  14.6997
 FL1  H11   H  HCR6  0   0.274  -1.6952  13.2270  14.3655
 FL1  H14   H  HCR6  0   0.287  -1.7388  10.1712  10.5062
 FL1  HO4   H  HOH1  0   0.494  -2.2077  12.2443   7.9661
 FL1  H17   H  HCR6  0   0.270   0.4727  14.0184  12.0790
 FL1  H18   H  HCR6  0   0.263   2.2374  15.6968  11.9976
 FL1  H20   H  HCR6  0   0.267  -0.7547  18.8477  12.0673
 FL1  H21   H  HCR6  0   0.293  -5.1783  18.0045  12.2479
 FL1  H23   H  HCR6  0   0.289  -6.7862  14.0121  12.3386
 FL1  H24   H  HCR6  0   0.274  -4.5275  13.0949  12.2592
 FL1  HO7   H  HOH1  0   0.486  -8.0283  15.9398  12.3828

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
 FL1  S1   O1    double    1.454  0.020  1.454
 FL1  S1   O2    double    1.453  0.020  1.453
 FL1  S1   N1    single    1.644  0.020  1.644
 FL1  S1   C1    single    1.772  0.020  1.772
 FL1  N1   HN11  single    0.890  0.020  1.040
 FL1  N1   HN12  single    0.890  0.020  1.040
 FL1  C1   C2    aromatic  1.387  0.020  1.387
 FL1  C1   C6    aromatic  1.389  0.020  1.389
 FL1  C2   C3    aromatic  1.386  0.020  1.386
 FL1  C2   H2    single    0.930  0.020  1.080
 FL1  C3   C4    aromatic  1.394  0.020  1.394
 FL1  C3   H3    single    0.930  0.020  1.080
 FL1  C4   C5    aromatic  1.395  0.020  1.395
 FL1  C4   C7    single    1.504  0.020  1.504
 FL1  C5   C6    aromatic  1.384  0.020  1.384
 FL1  C5   H5    single    0.930  0.020  1.080
 FL1  C6   H6    single    0.930  0.020  1.080
 FL1  C7   C29   single    1.527  0.020  1.527
 FL1  C7   H71   single    0.970  0.020  1.090
 FL1  C7   H72   single    0.970  0.020  1.090
 FL1  C29  N2    single    1.445  0.020  1.445
 FL1  C29  H291  single    0.970  0.020  1.090
 FL1  C29  H292  single    0.970  0.020  1.090
 FL1  N2   C8    single    1.335  0.020  1.335
 FL1  N2   HN2   single    0.860  0.020  1.020
 FL1  C8   S2    double    1.678  0.020  1.678
 FL1  C8   N3    single    1.359  0.020  1.359
 FL1  N3   C9    single    1.401  0.020  1.401
 FL1  N3   HN3   single    0.860  0.020  1.020
 FL1  C9   C10   aromatic  1.391  0.020  1.391
 FL1  C9   C14   aromatic  1.387  0.020  1.387
 FL1  C10  C11   aromatic  1.383  0.020  1.383
 FL1  C10  H10   single    0.930  0.020  1.080
 FL1  C11  C12   aromatic  1.391  0.020  1.391
 FL1  C11  H11   single    0.930  0.020  1.080
 FL1  C12  C13   aromatic  1.397  0.020  1.397
 FL1  C12  C16   single    1.482  0.020  1.482
 FL1  C13  C14   aromatic  1.393  0.020  1.393
 FL1  C13  C15   single    1.485  0.020  1.485
 FL1  C14  H14   single    0.930  0.020  1.080
 FL1  C15  O3    double    1.206  0.020  1.206
 FL1  C15  O4    single    1.323  0.020  1.323
 FL1  O4   HO4   single    0.850  0.020  0.980
 FL1  C16  C25   aromatic  1.427  0.020  1.427
 FL1  C16  C27   aromatic  1.369  0.020  1.369
 FL1  C17  C18   aromatic  1.346  0.020  1.346
 FL1  C17  C27   aromatic  1.435  0.020  1.435
 FL1  C17  H17   single    0.930  0.020  1.080
 FL1  C18  C19   aromatic  1.464  0.020  1.464
 FL1  C18  H18   single    0.930  0.020  1.080
 FL1  C19  C20   aromatic  1.443  0.020  1.443
 FL1  C19  O6    double    1.234  0.020  1.234
 FL1  C20  C28   aromatic  1.357  0.020  1.357
 FL1  C20  H20   single    0.930  0.020  1.080
 FL1  C21  C22   aromatic  1.389  0.020  1.389
 FL1  C21  C26   aromatic  1.383  0.020  1.383
 FL1  C21  H21   single    0.930  0.020  1.080
 FL1  C22  C23   aromatic  1.405  0.020  1.405
 FL1  C22  O7    single    1.334  0.020  1.334
 FL1  C23  C24   aromatic  1.372  0.020  1.372
 FL1  C23  H23   single    0.930  0.020  1.080
 FL1  C24  C25   aromatic  1.403  0.020  1.403
 FL1  C24  H24   single    0.930  0.020  1.080
 FL1  C25  C26   aromatic  1.401  0.020  1.401
 FL1  C26  O5    aromatic  1.344  0.020  1.344
 FL1  C27  C28   aromatic  1.437  0.020  1.437
 FL1  C28  O5    aromatic  1.349  0.020  1.349
 FL1  O7   HO7   single    0.850  0.020  0.980

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
 FL1  C1    S1   N1    107.63  3.000
 FL1  C1    S1   O2    107.89  3.000
 FL1  N1    S1   O2    106.30  3.000
 FL1  C1    S1   O1    107.97  3.000
 FL1  N1    S1   O1    106.38  3.000
 FL1  O2    S1   O1    120.10  3.000
 FL1  HN12  N1   HN11  111.08  3.000
 FL1  HN12  N1   S1    113.59  3.000
 FL1  HN11  N1   S1    113.82  3.000
 FL1  C6    C1   C2    120.74  3.000
 FL1  C6    C1   S1    119.59  3.000
 FL1  C2    C1   S1    119.66  3.000
 FL1  H2    C2   C3    119.52  3.000
 FL1  H2    C2   C1    121.13  3.000
 FL1  C3    C2   C1    119.35  3.000
 FL1  H3    C3   C4    120.68  3.000
 FL1  H3    C3   C2    118.20  3.000
 FL1  C4    C3   C2    121.12  3.000
 FL1  C7    C4   C5    119.31  3.000
 FL1  C7    C4   C3    122.43  3.000
 FL1  C5    C4   C3    118.25  3.000
 FL1  H5    C5   C6    119.00  3.000
 FL1  H5    C5   C4    119.57  3.000
 FL1  C6    C5   C4    121.43  3.000
 FL1  H6    C6   C5    119.73  3.000
 FL1  H6    C6   C1    121.16  3.000
 FL1  C5    C6   C1    119.10  3.000
 FL1  H72   C7   H71   106.52  3.000
 FL1  H72   C7   C29   109.16  3.000
 FL1  H71   C7   C29   108.50  3.000
 FL1  H72   C7   C4    108.93  3.000
 FL1  H71   C7   C4    108.79  3.000
 FL1  C29   C7   C4    114.63  3.000
 FL1  H292  C29  H291  107.79  3.000
 FL1  H292  C29  N2    108.91  3.000
 FL1  H291  C29  N2    106.50  3.000
 FL1  H292  C29  C7    110.35  3.000
 FL1  H291  C29  C7    111.22  3.000
 FL1  N2    C29  C7    111.90  3.000
 FL1  HN2   N2   C8    118.58  3.000
 FL1  HN2   N2   C29   116.56  3.000
 FL1  C8    N2   C29   124.75  3.000
 FL1  N3    C8   S2    123.16  3.000
 FL1  N3    C8   N2    114.13  3.000
 FL1  S2    C8   N2    122.71  3.000
 FL1  HN3   N3   C9    115.44  3.000
 FL1  HN3   N3   C8    117.07  3.000
 FL1  C9    N3   C8    126.23  3.000
 FL1  C14   C9   C10   119.42  3.000
 FL1  C14   C9   N3    118.75  3.000
 FL1  C10   C9   N3    121.76  3.000
 FL1  H10   C10  C11   119.79  3.000
 FL1  H10   C10  C9    120.46  3.000
 FL1  C11   C10  C9    119.75  3.000
 FL1  H11   C11  C12   119.37  3.000
 FL1  H11   C11  C10   119.33  3.000
 FL1  C12   C11  C10   121.29  3.000
 FL1  C16   C12  C13   124.00  3.000
 FL1  C16   C12  C11   117.00  3.000
 FL1  C13   C12  C11   118.99  3.000
 FL1  C15   C13  C14   120.84  3.000
 FL1  C15   C13  C12   119.57  3.000
 FL1  C14   C13  C12   119.59  3.000
 FL1  H14   C14  C13   120.33  3.000
 FL1  H14   C14  C9    118.76  3.000
 FL1  C13   C14  C9    120.91  3.000
 FL1  O4    C15  O3    123.52  3.000
 FL1  O4    C15  C13   113.03  3.000
 FL1  O3    C15  C13   123.45  3.000
 FL1  HO4   O4   C15   110.08  3.000
 FL1  C27   C16  C25   119.52  3.000
 FL1  C27   C16  C12   121.27  3.000
 FL1  C25   C16  C12   118.99  3.000
 FL1  H17   C17  C27   118.34  3.000
 FL1  H17   C17  C18   120.08  3.000
 FL1  C27   C17  C18   121.58  3.000
 FL1  H18   C18  C19   117.57  3.000
 FL1  H18   C18  C17   120.38  3.000
 FL1  C19   C18  C17   122.05  3.000
 FL1  O6    C19  C20   122.51  3.000
 FL1  O6    C19  C18   121.40  3.000
 FL1  C20   C19  C18   116.09  3.000
 FL1  H20   C20  C28   120.19  3.000
 FL1  H20   C20  C19   118.89  3.000
 FL1  C28   C20  C19   120.93  3.000
 FL1  H21   C21  C26   120.43  3.000
 FL1  H21   C21  C22   120.81  3.000
 FL1  C26   C21  C22   118.76  3.000
 FL1  O7    C22  C23   122.17  3.000
 FL1  O7    C22  C21   117.53  3.000
 FL1  C23   C22  C21   120.31  3.000
 FL1  H23   C23  C24   120.02  3.000
 FL1  H23   C23  C22   120.15  3.000
 FL1  C24   C23  C22   119.83  3.000
 FL1  H24   C24  C25   119.61  3.000
 FL1  H24   C24  C23   119.05  3.000
 FL1  C25   C24  C23   121.34  3.000
 FL1  C26   C25  C24   117.44  3.000
 FL1  C26   C25  C16   118.51  3.000
 FL1  C24   C25  C16   124.05  3.000
 FL1  O5    C26  C25   120.91  3.000
 FL1  O5    C26  C21   116.77  3.000
 FL1  C25   C26  C21   122.32  3.000
 FL1  C28   C27  C17   116.65  3.000
 FL1  C28   C27  C16   119.55  3.000
 FL1  C17   C27  C16   123.79  3.000
 FL1  O5    C28  C27   119.42  3.000
 FL1  O5    C28  C20   117.89  3.000
 FL1  C27   C28  C20   122.70  3.000
 FL1  C28   O5   C26   122.08  3.000
 FL1  HO7   O7   C22   111.01  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
 FL1  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 FL1  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 FL1  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 FL1  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 FL1  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 FL1  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 FL1  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 FL1  CONST_08  C12   C13  C14  C9      0.00   0.0  0
 FL1  CONST_09  C13   C14  C9   C10     0.00   0.0  0
 FL1  CONST_10  C13   C12  C11  C10     0.00   0.0  0
 FL1  CONST_11  C16   C12  C11  C10   180.00   0.0  0
 FL1  CONST_12  C14   C9   C10  C11     0.00   0.0  0
 FL1  CONST_13  C14   C13  C12  C11     0.00   0.0  0
 FL1  CONST_16  C24   C25  C16  C12     0.00   0.0  0
 FL1  CONST_17  C26   C25  C16  C12   180.00   0.0  0
 FL1  CONST_18  C17   C27  C16  C12     0.00   0.0  0
 FL1  CONST_19  C28   C27  C16  C12   180.00   0.0  0
 FL1  CONST_22  C16   C12  C13  C14   180.00   0.0  0
 FL1  CONST_23  C23   C24  C25  C16   180.00   0.0  0
 FL1  CONST_24  C21   C26  C25  C16   180.00   0.0  0
 FL1  CONST_25  O5    C26  C25  C16     0.00   0.0  0
 FL1  CONST_26  C18   C17  C27  C16   180.00   0.0  0
 FL1  CONST_27  C20   C28  C27  C16   180.00   0.0  0
 FL1  CONST_28  O5    C28  C27  C16     0.00   0.0  0
 FL1  CONST_29  C20   C19  C18  C17     0.00   0.0  0
 FL1  CONST_30  C25   C16  C27  C17   180.00   0.0  0
 FL1  CONST_31  C20   C28  C27  C17     0.00   0.0  0
 FL1  CONST_32  O5    C28  C27  C17   180.00   0.0  0
 FL1  CONST_33  C28   C27  C17  C18     0.00   0.0  0
 FL1  CONST_34  C28   C20  C19  C18     0.00   0.0  0
 FL1  CONST_35  C27   C17  C18  C19     0.00   0.0  0
 FL1  CONST_36  C27   C28  C20  C19     0.00   0.0  0
 FL1  CONST_37  O5    C28  C20  C19   180.00   0.0  0
 FL1  CONST_38  C26   O5   C28  C20   180.00   0.0  0
 FL1  CONST_39  C24   C23  C22  C21     0.00   0.0  0
 FL1  CONST_40  C24   C25  C26  C21     0.00   0.0  0
 FL1  CONST_41  C28   O5   C26  C21   180.00   0.0  0
 FL1  CONST_42  C25   C26  C21  C22     0.00   0.0  0
 FL1  CONST_43  O5    C26  C21  C22   180.00   0.0  0
 FL1  CONST_44  C25   C24  C23  C22     0.00   0.0  0
 FL1  CONST_45  C26   C21  C22  C23     0.00   0.0  0
 FL1  CONST_46  C26   C25  C24  C23     0.00   0.0  0
 FL1  CONST_47  C27   C16  C25  C24   180.00   0.0  0
 FL1  CONST_48  O5    C26  C25  C24   180.00   0.0  0
 FL1  CONST_49  C28   C27  C16  C25     0.00   0.0  0
 FL1  CONST_50  C28   O5   C26  C25     0.00   0.0  0
 FL1  CONST_51  C27   C16  C25  C26     0.00   0.0  0
 FL1  CONST_52  C27   C28  O5   C26     0.00   0.0  0
 FL1  CONST_53  C3    C2   C1   S1    180.00   0.0  0
 FL1  CONST_54  C5    C6   C1   S1    180.00   0.0  0
 FL1  CONST_55  C7    C4   C3   C2    180.00   0.0  0
 FL1  CONST_56  C7    C4   C5   C6    180.00   0.0  0
 FL1  CONST_57  C11   C10  C9   N3    180.00   0.0  0
 FL1  CONST_58  C13   C14  C9   N3    180.00   0.0  0
 FL1  CONST_59  C15   C13  C14  C9    180.00   0.0  0
 FL1  CONST_60  C15   C13  C12  C11   180.00   0.0  0
 FL1  CONST_61  C16   C12  C13  C15     0.00   0.0  0
 FL1  CONST_62  O6    C19  C18  C17   180.00   0.0  0
 FL1  CONST_63  O7    C22  C23  C24   180.00   0.0  0
 FL1  CONST_64  O7    C22  C21  C26   180.00   0.0  0
 FL1  CONST_65  O6    C19  C20  C28   180.00   0.0  0
 FL1  CONST_66  H3    C3   C2   C1    180.00   0.0  0
 FL1  CONST_67  H5    C5   C6   C1    180.00   0.0  0
 FL1  CONST_68  H6    C6   C1   C2    180.00   0.0  0
 FL1  CONST_69  H2    C2   C3   C4    180.00   0.0  0
 FL1  CONST_70  H11   C11  C10  C9    180.00   0.0  0
 FL1  CONST_71  H14   C14  C9   C10   180.00   0.0  0
 FL1  CONST_72  H10   C10  C11  C12   180.00   0.0  0
 FL1  CONST_73  H24   C24  C25  C16     0.00   0.0  0
 FL1  CONST_74  H17   C17  C27  C16     0.00   0.0  0
 FL1  CONST_75  H20   C20  C19  C18   180.00   0.0  0
 FL1  CONST_76  H18   C18  C19  C20   180.00   0.0  0
 FL1  CONST_77  H23   C23  C22  C21   180.00   0.0  0
 FL1  CONST_78  H21   C21  C22  C23   180.00   0.0  0
 FL1  CONST_82  C9    N3   C8   N2    180.00   0.0  0
 FL1  CONST_83  C9    N3   C8   S2      0.00   0.0  0
 FL1  CONST_84  HO4   O4   C15  C13   180.00   0.0  0
 FL1  CONST_85  S2    C8   N2   C29     0.00   0.0  0
 FL1  CONST_86  N3    C8   N2   C29   180.00   0.0  0
 FL1  CONST_87  HN2   N2   C8   S2    180.00   0.0  0
 FL1  Var_01    C2    C1   S1   O1     25.66  30.0  2
 FL1  Var_02    C29   C7   C4   C3    -31.04  30.0  2
 FL1  Var_03    O3    C15  C13  C12    -2.57  30.0  2
 FL1  Var_04    N2    C29  C7   C4   -174.52  30.0  3
 FL1  Var_05    HN11  N1   S1   C1     65.07  30.0  3
 FL1  Var_06    C8    N2   C29  C7     81.89  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
 FL1  plan-1  S1   0.020
 FL1  plan-1  C1   0.020
 FL1  plan-1  C2   0.020
 FL1  plan-1  C3   0.020
 FL1  plan-1  C4   0.020
 FL1  plan-1  C5   0.020
 FL1  plan-1  C6   0.020
 FL1  plan-1  C7   0.020
 FL1  plan-1  H2   0.020
 FL1  plan-1  H3   0.020
 FL1  plan-1  H5   0.020
 FL1  plan-1  H6   0.020
 FL1  plan-2  N3   0.020
 FL1  plan-2  C9   0.020
 FL1  plan-2  C10  0.020
 FL1  plan-2  C11  0.020
 FL1  plan-2  C12  0.020
 FL1  plan-2  C13  0.020
 FL1  plan-2  C14  0.020
 FL1  plan-2  C15  0.020
 FL1  plan-2  C16  0.020
 FL1  plan-2  H10  0.020
 FL1  plan-2  H11  0.020
 FL1  plan-2  H14  0.020
 FL1  plan-3  C16  0.020
 FL1  plan-3  C21  0.020
 FL1  plan-3  C22  0.020
 FL1  plan-3  C23  0.020
 FL1  plan-3  C24  0.020
 FL1  plan-3  C25  0.020
 FL1  plan-3  C26  0.020
 FL1  plan-3  O5   0.020
 FL1  plan-3  O7   0.020
 FL1  plan-3  H21  0.020
 FL1  plan-3  H23  0.020
 FL1  plan-3  H24  0.020
 FL1  plan-4  C29  0.020
 FL1  plan-4  N2   0.020
 FL1  plan-4  C8   0.020
 FL1  plan-4  S2   0.020
 FL1  plan-4  N3   0.020
 FL1  plan-4  C9   0.020
 FL1  plan-4  HN2  0.020
 FL1  plan-4  HN3  0.020
 FL1  plan-5  C16  0.020
 FL1  plan-5  C17  0.020
 FL1  plan-5  C18  0.020
 FL1  plan-5  C19  0.020
 FL1  plan-5  C20  0.020
 FL1  plan-5  C27  0.020
 FL1  plan-5  C28  0.020
 FL1  plan-5  O5   0.020
 FL1  plan-5  O6   0.020
 FL1  plan-5  H17  0.020
 FL1  plan-5  H18  0.020
 FL1  plan-5  H20  0.020
 FL1  plan-6  C13  0.020
 FL1  plan-6  C15  0.020
 FL1  plan-6  O3   0.020
 FL1  plan-6  O4   0.020
 FL1  plan-6  HO4  0.020

