# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:24:33 2020
#   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  63  41  .  2021-08-09  2021-08-09  
;
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   1.362  -6.2104   0.7112  16.6891
 FL1  O1    O  OS     0  -0.659  -5.5114   0.4984  17.9456
 FL1  O2    O  OS     0  -0.659  -7.6437   0.9518  16.6833
 FL1  N1    N  NC2    0  -0.879  -5.9681  -0.6459  15.7922
 FL1  C1    C  CR6    0  -0.226  -5.4258   2.0571  15.8470
 FL1  C2    C  CR16   0  -0.211  -4.1095   2.3754  16.1402
 FL1  C3    C  CR16   0  -0.307  -3.4907   3.4116  15.4552
 FL1  C4    C  CR6    0   0.123  -4.1701   4.1364  14.4795
 FL1  C5    C  CR16   0  -0.279  -5.4979   3.7971  14.2097
 FL1  C6    C  CR16   0  -0.220  -6.1303   2.7679  14.8817
 FL1  C7    C  CH2    0  -0.489  -3.5361   5.2567  13.7005
 FL1  C29   C  CH2    0  -0.284  -2.1979   5.7488  14.2395
 FL1  N2    N  NH1    0  -0.617  -1.6655   6.8403  13.4568
 FL1  C8    C  C      0   0.396  -2.0285   8.1212  13.5793
 FL1  S2    S  S1     0  -0.406  -3.1238   8.6368  14.7433
 FL1  N3    N  NH1    0  -0.735  -1.4418   8.9514  12.6820
 FL1  C9    C  CR6    0   0.373  -1.6293  10.3379  12.5552
 FL1  C10   C  CR16   0  -0.251  -1.5246  11.2010  13.6423
 FL1  C11   C  CR16   0  -0.283  -1.6940  12.5604  13.4499
 FL1  C12   C  CR6    0  -0.057  -1.9447  13.0827  12.1827
 FL1  C13   C  CR6    0  -0.107  -2.0112  12.2261  11.0862
 FL1  C14   C  CR16   0  -0.362  -1.8565  10.8602  11.2892
 FL1  C15   C  C      0   0.408  -2.2493  12.7742   9.6883
 FL1  O3    O  O      0  -0.563  -2.3931  14.0095   9.6188
 FL1  O4    O  OC    -1  -0.577  -2.2762  11.9556   8.7535
 FL1  C16   C  CR6    0   0.313  -2.1597  14.5448  12.0801
 FL1  C17   C  CR16   0  -0.282   0.2684  15.0209  12.0987
 FL1  C18   C  CR16   0  -0.398   1.2745  15.9189  12.1210
 FL1  C19   C  CR6    0   0.372   1.0279  17.3584  12.1730
 FL1  C20   C  CR16   0  -0.548  -0.3561  17.7593  12.1942
 FL1  C21   C  CR16   0  -0.482  -4.9328  17.0270  12.2406
 FL1  C22   C  CR6    0   0.378  -6.0495  16.2037  12.2464
 FL1  C23   C  CR16   0  -0.333  -5.8994  14.8073  12.2057
 FL1  C24   C  CR16   0  -0.318  -4.6434  14.2597  12.1537
 FL1  C25   C  CR66   0   0.008  -3.4916  15.0624  12.1436
 FL1  C26   C  CR66   0   0.374  -3.6741  16.4473  12.1899
 FL1  C27   C  CR66   0  -0.077  -1.1051  15.4258  12.1275
 FL1  C28   C  CR66   0   0.419  -1.3536  16.8357  12.1690
 FL1  O5    O  O      0  -0.475  -2.6251  17.2880  12.1884
 FL1  O6    O  OC     0  -0.512   1.9579  18.1743  12.1946
 FL1  O7    O  OH1    0  -0.613  -7.2957  16.6830  12.2911
 FL1  HN11  H  HNC2   0   0.417  -4.9943  -0.9200  15.7234
 FL1  HN12  H  HNC2   0   0.415  -6.4026  -0.6130  14.8768
 FL1  H2    H  HCR6   0   0.282  -3.5579   1.8324  16.8956
 FL1  H3    H  HCR6   0   0.268  -2.4635   3.6428  15.7024
 FL1  H5    H  HCR6   0   0.264  -6.0505   4.3540  13.4629
 FL1  H6    H  HCR6   0   0.283  -7.1622   2.5342  14.6565
 FL1  H71   H  HCH2   0   0.258  -4.2307   6.0995  13.6726
 FL1  H72   H  HCH2   0   0.263  -3.4066   4.9313  12.6638
 FL1  H291  H  HCH2   0   0.264  -1.4505   4.9561  14.2132
 FL1  H292  H  HCH2   0   0.253  -2.2984   6.0755  15.2750
 FL1  HN2   H  HNH1   0   0.407  -1.0173   6.5911  12.7248
 FL1  HN3   H  HNH1   0   0.410  -0.9623   8.5160  11.9057
 FL1  H10   H  HCR6   0   0.269  -1.3085  10.8197  14.6288
 FL1  H11   H  HCR6   0   0.259  -1.6219  13.2273  14.3001
 FL1  H14   H  HCR6   0   0.264  -1.9207  10.1948  10.4372
 FL1  H17   H  HCR6   0   0.265   0.4860  13.9614  12.0527
 FL1  H18   H  HCR6   0   0.256   2.3052  15.5861  12.0954
 FL1  H20   H  HCR6   0   0.260  -0.5945  18.8155  12.2310
 FL1  H21   H  HCR6   0   0.295  -5.0284  18.1060  12.2746
 FL1  H23   H  HCR6   0   0.277  -6.7761  14.1736  12.2116
 FL1  H24   H  HCR6   0   0.269  -4.5373  13.1840  12.1221
 FL1  HO7   H  HOH1   0   0.484  -7.2978  17.6476  12.3091

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    1.453  0.020  1.453
 FL1  S1   O2    double    1.453  0.020  1.453
 FL1  S1   N1    single    1.645  0.020  1.645
 FL1  S1   C1    single    1.771  0.020  1.771
 FL1  N1   HN11  single    0.890  0.020  1.040
 FL1  N1   HN12  single    0.890  0.020  1.040
 FL1  C1   C2    aromatic  1.386  0.020  1.386
 FL1  C1   C6    aromatic  1.390  0.020  1.390
 FL1  C2   C3    aromatic  1.388  0.020  1.388
 FL1  C2   H2    single    0.930  0.020  1.080
 FL1  C3   C4    aromatic  1.392  0.020  1.392
 FL1  C3   H3    single    0.930  0.020  1.080
 FL1  C4   C5    aromatic  1.397  0.020  1.397
 FL1  C4   C7    single    1.505  0.020  1.505
 FL1  C5   C6    aromatic  1.382  0.020  1.382
 FL1  C5   H5    single    0.930  0.020  1.080
 FL1  C6   H6    single    0.930  0.020  1.080
 FL1  C7   C29   single    1.524  0.020  1.524
 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    1.337  0.020  1.337
 FL1  N2   HN2   single    0.860  0.020  1.020
 FL1  C8   S2    double    1.679  0.020  1.679
 FL1  C8   N3    single    1.356  0.020  1.356
 FL1  N3   C9    single    1.405  0.020  1.405
 FL1  N3   HN3   single    0.860  0.020  1.020
 FL1  C9   C10   aromatic  1.392  0.020  1.392
 FL1  C9   C14   aromatic  1.388  0.020  1.388
 FL1  C10  C11   aromatic  1.383  0.020  1.383
 FL1  C10  H10   single    0.930  0.020  1.080
 FL1  C11  C12   aromatic  1.393  0.020  1.393
 FL1  C11  H11   single    0.930  0.020  1.080
 FL1  C12  C13   aromatic  1.393  0.020  1.393
 FL1  C12  C16   single    1.481  0.020  1.481
 FL1  C13  C14   aromatic  1.389  0.020  1.389
 FL1  C13  C15   single    1.520  0.020  1.520
 FL1  C14  H14   single    0.930  0.020  1.080
 FL1  C15  O3    deloc     1.246  0.020  1.246
 FL1  C15  O4    deloc     1.243  0.020  1.243
 FL1  C16  C25   aromatic  1.430  0.020  1.430
 FL1  C16  C27   aromatic  1.375  0.020  1.375
 FL1  C17  C18   aromatic  1.349  0.020  1.349
 FL1  C17  C27   aromatic  1.432  0.020  1.432
 FL1  C17  H17   single    0.930  0.020  1.080
 FL1  C18  C19   aromatic  1.461  0.020  1.461
 FL1  C18  H18   single    0.930  0.020  1.080
 FL1  C19  C20   aromatic  1.441  0.020  1.441
 FL1  C19  O6    double    1.237  0.020  1.237
 FL1  C20  C28   aromatic  1.360  0.020  1.360
 FL1  C20  H20   single    0.930  0.020  1.080
 FL1  C21  C22   aromatic  1.387  0.020  1.387
 FL1  C21  C26   aromatic  1.387  0.020  1.387
 FL1  C21  H21   single    0.930  0.020  1.080
 FL1  C22  C23   aromatic  1.405  0.020  1.405
 FL1  C22  O7    single    1.336  0.020  1.336
 FL1  C23  C24   aromatic  1.371  0.020  1.371
 FL1  C23  H23   single    0.930  0.020  1.080
 FL1  C24  C25   aromatic  1.404  0.020  1.404
 FL1  C24  H24   single    0.930  0.020  1.080
 FL1  C25  C26   aromatic  1.398  0.020  1.398
 FL1  C26  O5    aromatic  1.344  0.020  1.344
 FL1  C27  C28   aromatic  1.432  0.020  1.432
 FL1  C28  O5    aromatic  1.350  0.020  1.350
 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    107.61  3.000
 FL1  C1    S1   O2    108.01  3.000
 FL1  N1    S1   O2    106.24  3.000
 FL1  C1    S1   O1    108.02  3.000
 FL1  N1    S1   O1    106.25  3.000
 FL1  O2    S1   O1    120.13  3.000
 FL1  HN12  N1   HN11  111.05  3.000
 FL1  HN12  N1   S1    113.74  3.000
 FL1  HN11  N1   S1    113.68  3.000
 FL1  C6    C1   C2    120.72  3.000
 FL1  C6    C1   S1    119.62  3.000
 FL1  C2    C1   S1    119.66  3.000
 FL1  H2    C2   C3    119.49  3.000
 FL1  H2    C2   C1    121.13  3.000
 FL1  C3    C2   C1    119.38  3.000
 FL1  H3    C3   C4    120.82  3.000
 FL1  H3    C3   C2    118.05  3.000
 FL1  C4    C3   C2    121.13  3.000
 FL1  C7    C4   C5    118.78  3.000
 FL1  C7    C4   C3    123.01  3.000
 FL1  C5    C4   C3    118.21  3.000
 FL1  H5    C5   C6    118.99  3.000
 FL1  H5    C5   C4    119.55  3.000
 FL1  C6    C5   C4    121.46  3.000
 FL1  H6    C6   C5    119.74  3.000
 FL1  H6    C6   C1    121.16  3.000
 FL1  C5    C6   C1    119.10  3.000
 FL1  H72   C7   H71   106.29  3.000
 FL1  H72   C7   C29   109.09  3.000
 FL1  H71   C7   C29   108.55  3.000
 FL1  H72   C7   C4    108.61  3.000
 FL1  H71   C7   C4    108.65  3.000
 FL1  C29   C7   C4    115.29  3.000
 FL1  H292  C29  H291  107.70  3.000
 FL1  H292  C29  N2    108.79  3.000
 FL1  H291  C29  N2    106.48  3.000
 FL1  H292  C29  C7    110.59  3.000
 FL1  H291  C29  C7    111.02  3.000
 FL1  N2    C29  C7    112.07  3.000
 FL1  HN2   N2   C8    118.53  3.000
 FL1  HN2   N2   C29   116.31  3.000
 FL1  C8    N2   C29   125.03  3.000
 FL1  N3    C8   S2    123.56  3.000
 FL1  N3    C8   N2    114.11  3.000
 FL1  S2    C8   N2    122.33  3.000
 FL1  HN3   N3   C9    114.77  3.000
 FL1  HN3   N3   C8    116.72  3.000
 FL1  C9    N3   C8    127.32  3.000
 FL1  C14   C9   C10   119.42  3.000
 FL1  C14   C9   N3    118.39  3.000
 FL1  C10   C9   N3    122.10  3.000
 FL1  H10   C10  C11   119.91  3.000
 FL1  H10   C10  C9    120.64  3.000
 FL1  C11   C10  C9    119.44  3.000
 FL1  H11   C11  C12   119.68  3.000
 FL1  H11   C11  C10   119.20  3.000
 FL1  C12   C11  C10   121.12  3.000
 FL1  C16   C12  C13   123.05  3.000
 FL1  C16   C12  C11   117.33  3.000
 FL1  C13   C12  C11   119.60  3.000
 FL1  C15   C13  C14   120.41  3.000
 FL1  C15   C13  C12   120.63  3.000
 FL1  C14   C13  C12   118.96  3.000
 FL1  H14   C14  C13   118.85  3.000
 FL1  H14   C14  C9    119.73  3.000
 FL1  C13   C14  C9    121.42  3.000
 FL1  O4    C15  O3    127.49  3.000
 FL1  O4    C15  C13   117.23  3.000
 FL1  O3    C15  C13   115.28  3.000
 FL1  C27   C16  C25   118.74  3.000
 FL1  C27   C16  C12   121.24  3.000
 FL1  C25   C16  C12   119.29  3.000
 FL1  H17   C17  C27   118.05  3.000
 FL1  H17   C17  C18   120.16  3.000
 FL1  C27   C17  C18   121.79  3.000
 FL1  H18   C18  C19   117.64  3.000
 FL1  H18   C18  C17   120.31  3.000
 FL1  C19   C18  C17   122.05  3.000
 FL1  O6    C19  C20   122.56  3.000
 FL1  O6    C19  C18   121.56  3.000
 FL1  C20   C19  C18   115.88  3.000
 FL1  H20   C20  C28   120.09  3.000
 FL1  H20   C20  C19   118.89  3.000
 FL1  C28   C20  C19   121.02  3.000
 FL1  H21   C21  C26   119.83  3.000
 FL1  H21   C21  C22   121.31  3.000
 FL1  C26   C21  C22   118.86  3.000
 FL1  O7    C22  C23   117.21  3.000
 FL1  O7    C22  C21   122.55  3.000
 FL1  C23   C22  C21   120.24  3.000
 FL1  H23   C23  C24   120.58  3.000
 FL1  H23   C23  C22   119.69  3.000
 FL1  C24   C23  C22   119.73  3.000
 FL1  H24   C24  C25   119.21  3.000
 FL1  H24   C24  C23   119.23  3.000
 FL1  C25   C24  C23   121.56  3.000
 FL1  C26   C25  C24   117.34  3.000
 FL1  C26   C25  C16   118.79  3.000
 FL1  C24   C25  C16   123.87  3.000
 FL1  O5    C26  C25   121.18  3.000
 FL1  O5    C26  C21   116.55  3.000
 FL1  C25   C26  C21   122.27  3.000
 FL1  C28   C27  C17   116.44  3.000
 FL1  C28   C27  C16   119.91  3.000
 FL1  C17   C27  C16   123.62  3.000
 FL1  O5    C28  C27   119.59  3.000
 FL1  O5    C28  C20   117.59  3.000
 FL1  C27   C28  C20   122.82  3.000
 FL1  C28   O5   C26   121.70  3.000
 FL1  HO7   O7   C22   111.19  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  S2    C8   N2   C29     0.00   0.0  0
 FL1  CONST_85  N3    C8   N2   C29   180.00   0.0  0
 FL1  CONST_86  HN2   N2   C8   S2    180.00   0.0  0
 FL1  Var_01    C2    C1   S1   O1     23.27  30.0  2
 FL1  Var_02    C29   C7   C4   C3    -12.30  30.0  2
 FL1  Var_03    O3    C15  C13  C12    -0.96  30.0  2
 FL1  Var_04    N2    C29  C7   C4   -178.84  30.0  3
 FL1  Var_05    HN11  N1   S1   C1     64.65  30.0  3
 FL1  Var_06    C8    N2   C29  C7     81.48  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

