# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:21:16 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: 3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCOCCOCCOCCOCCOCCC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(cc2)[S](N)(=O)=O)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
 FFH  FFH  3-[2-[2-[2-[2-(aminomethyloxy)ethoxy]ethoxy]ethoxy]ethoxy]-~{N}-[4-[4-[(4-sulfamoylphenyl)carbamoylamino]phenoxy]butyl]propanamide  ligand  90  45  .  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_FFH
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
 FFH  C1   C  CR16  0  -0.222  -10.8108   3.3458   0.6611
 FFH  C2   C  CR16  0  -0.206  -12.7166   1.9762   0.1263
 FFH  C4   C  CR6   0   0.402  -10.5111   0.9872   0.2680
 FFH  C9   C  C     0   0.730   -8.4195  -0.3569   0.2877
 FFH  C11  C  CR6   0   0.322   -6.7266  -2.1221   0.2997
 FFH  C12  C  CR16  0  -0.296   -6.4682  -3.2389   1.0928
 FFH  C13  C  CR16  0  -0.344   -5.1891  -3.7497   1.2032
 FFH  C14  C  CR6   0   0.379   -4.1254  -3.1396   0.5373
 FFH  C16  C  CR16  0  -0.271   -5.6709  -1.5289  -0.3793
 FFH  O9   O  O     0  -0.491   -7.6314   0.5542   0.4589
 FFH  N4   N  NH1   0  -0.790   -9.7796  -0.1825   0.1698
 FFH  C3   C  CR16  0  -0.347  -11.8927   0.8765   0.0466
 FFH  C    C  CR6   0  -0.235  -12.1716   3.2184   0.4348
 FFH  S8   S  S     0   1.359  -13.2313   4.6185   0.5438
 FFH  N10  N  NC2   0  -0.887  -13.5129   4.9380  -1.0550
 FFH  O6   O  OS    0  -0.671  -14.5198   4.2179   1.0929
 FFH  O7   O  OS    0  -0.655  -12.5030   5.6892   1.2132
 FFH  C5   C  CR16  0  -0.308   -9.9774   2.2422   0.5770
 FFH  N9   N  NH1   0  -0.783   -8.0512  -1.6646   0.1764
 FFH  C15  C  CR16  0  -0.383   -4.3785  -2.0236  -0.2557
 FFH  O14  O  O2    0  -0.477   -2.9092  -3.6924   0.7139
 FFH  H1   H  HCR6  0   0.283  -10.3784   4.3055   0.9090
 FFH  H2   H  HCR6  0   0.286  -13.7773   1.8573  -0.0493
 FFH  H3   H  HCR6  0   0.269   -7.2775  -3.7161   1.6320
 FFH  H4   H  HCR6  0   0.264   -5.0069  -4.6213   1.8192
 FFH  H5   H  HCR6  0   0.268   -5.8394  -0.6785  -1.0246
 FFH  H6   H  HNH1  0   0.418  -10.3289  -1.0042  -0.0337
 FFH  H7   H  HCR6  0   0.284  -12.3223  -0.0886  -0.1920
 FFH  H8   H  HNC2  0   0.417  -14.3051   5.5643  -1.1697
 FFH  H9   H  HNC2  0   0.413  -12.6984   5.3201  -1.5252
 FFH  H10  H  HCR6  0   0.294   -8.9236   2.3714   0.7540
 FFH  H11  H  HNH1  0   0.410   -8.7683  -2.3728   0.2097
 FFH  H12  H  HCR6  0   0.281   -3.5875  -1.5269  -0.8004
 FFH  C6   C  CH2   0  -0.169   -1.7941  -3.1164   0.0538
 FFH  C7   C  CH2   0  -0.463   -0.5529  -3.8814   0.4617
 FFH  C8   C  CH2   0  -0.455    0.6850  -3.3320  -0.2363
 FFH  C10  C  CH2   0  -0.260    1.9526  -4.0294   0.2372
 FFH  N1   N  NH1   0  -0.634    3.1267  -3.4947  -0.4150
 FFH  C17  C  C     0   0.539    4.0838  -4.2333  -0.9967
 FFH  O1   O  O     0  -0.505    4.0811  -5.4581  -1.0070
 FFH  H13  H  HCH2  0   0.222   -1.9312  -3.1599  -1.0334
 FFH  H14  H  HCH2  0   0.222   -1.6886  -2.0607   0.3300
 FFH  H15  H  HCH2  0   0.235   -0.4270  -3.8129   1.5462
 FFH  H16  H  HCH2  0   0.237   -0.6748  -4.9405   0.2185
 FFH  H17  H  HCH2  0   0.235    0.5906  -3.4518  -1.3190
 FFH  H18  H  HCH2  0   0.231    0.7684  -2.2572  -0.0446
 FFH  H19  H  HCH2  0   0.237    2.0482  -3.9249   1.3226
 FFH  H20  H  HCH2  0   0.246    1.8995  -5.0958   0.0231
 FFH  H21  H  HNH1  0   0.399    3.2348  -2.4931  -0.4148
 FFH  C18  C  CH2   0  -0.609    5.1846  -3.4405  -1.6689
 FFH  C19  C  CH2   0  -0.119    6.5594  -3.9223  -1.2375
 FFH  O2   O  O2    0  -0.487    7.5214  -3.1758  -1.9386
 FFH  C21  C  CH2   0  -0.171    8.8396  -3.4881  -1.5650
 FFH  C22  C  CH2   0  -0.169    9.8004  -2.6413  -2.3599
 FFH  O3   O  O2    0  -0.485    9.6101  -1.2880  -2.0371
 FFH  C24  C  CH2   0  -0.170   10.4602  -0.4272  -2.7505
 FFH  C25  C  CH2   0  -0.167   10.1205   1.0037  -2.4198
 FFH  O4   O  O2    0  -0.485   10.3950   1.2556  -1.0657
 FFH  C27  C  CH2   0  -0.170   10.0238   2.5493  -0.6639
 FFH  C28  C  CH2   0  -0.168   10.3085   2.7257   0.8055
 FFH  O5   O  O2    0  -0.486   11.6949   2.7034   1.0285
 FFH  C30  C  CH2   0  -0.169   12.0266   2.7720   2.3925
 FFH  C31  C  CH2   0  -0.168   13.5248   2.8176   2.5530
 FFH  O8   O  O2    0  -0.492   14.0153   4.0381   2.0553
 FFH  C33  C  CH2   0  -0.046   15.4056   4.1952   2.2076
 FFH  N2   N  NH2   0  -0.808   16.1577   3.2927   1.3799
 FFH  H22  H  HCH2  0   0.272    5.0760  -3.5736  -2.7494
 FFH  H23  H  HCH2  0   0.256    5.0882  -2.3723  -1.4648
 FFH  H24  H  HCH2  0   0.206    6.6791  -3.7891  -0.1528
 FFH  H25  H  HCH2  0   0.207    6.6680  -4.9945  -1.4435
 FFH  H26  H  HCH2  0   0.206    8.9921  -3.3210  -0.4891
 FFH  H27  H  HCH2  0   0.208    9.0691  -4.5446  -1.7599
 FFH  H28  H  HCH2  0   0.207   10.8224  -2.9688  -2.1242
 FFH  H29  H  HCH2  0   0.205    9.6509  -2.8144  -3.4356
 FFH  H30  H  HCH2  0   0.205   11.5159  -0.6286  -2.5177
 FFH  H31  H  HCH2  0   0.207   10.3422  -0.5617  -3.8348
 FFH  H32  H  HCH2  0   0.207   10.7124   1.6581  -3.0747
 FFH  H33  H  HCH2  0   0.204    9.0624   1.1957  -2.6497
 FFH  H34  H  HCH2  0   0.204   10.5588   3.3151  -1.2442
 FFH  H35  H  HCH2  0   0.207    8.9505   2.7200  -0.8265
 FFH  H36  H  HCH2  0   0.207    9.8713   3.6812   1.1281
 FFH  H37  H  HCH2  0   0.203    9.8023   1.9356   1.3790
 FFH  H38  H  HCH2  0   0.200   11.5716   3.6544   2.8661
 FFH  H39  H  HCH2  0   0.205   11.6486   1.8919   2.9320
 FFH  H40  H  HCH2  0   0.198   13.7546   2.7107   3.6233
 FFH  H41  H  HCH2  0   0.207   13.9832   1.9632   2.0419
 FFH  H42  H  HCH2  0   0.215   15.5932   5.2486   1.9788
 FFH  H43  H  HCH2  0   0.197   15.6936   4.0234   3.2527
 FFH  H44  H  HNH2  0   0.352   16.4036   3.7098   0.4938
 FFH  H45  H  HNH2  0   0.355   17.0128   3.0070   1.8323

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
 FFH  C16  C15  aromatic  1.389  0.020  1.389
 FFH  C16  C11  aromatic  1.388  0.020  1.388
 FFH  C15  C14  aromatic  1.392  0.020  1.392
 FFH  N9   C11  single    1.407  0.020  1.407
 FFH  N9   C9   single    1.363  0.020  1.363
 FFH  C11  C12  aromatic  1.394  0.020  1.394
 FFH  N4   C9   single    1.376  0.020  1.376
 FFH  N4   C4   single    1.383  0.020  1.383
 FFH  C9   O9   double    1.217  0.020  1.217
 FFH  C14  O14  single    1.348  0.020  1.348
 FFH  C14  C13  aromatic  1.395  0.020  1.395
 FFH  C12  C13  aromatic  1.382  0.020  1.382
 FFH  C4   C3   aromatic  1.404  0.020  1.404
 FFH  C4   C5   aromatic  1.398  0.020  1.398
 FFH  C3   C2   aromatic  1.376  0.020  1.376
 FFH  C5   C1   aromatic  1.385  0.020  1.385
 FFH  C2   C    aromatic  1.391  0.020  1.391
 FFH  C1   C    aromatic  1.385  0.020  1.385
 FFH  C    S8   single    1.759  0.020  1.759
 FFH  N10  S8   single    1.655  0.020  1.655
 FFH  O6   S8   double    1.457  0.020  1.457
 FFH  S8   O7   double    1.458  0.020  1.458
 FFH  C1   H1   single    0.930  0.020  1.080
 FFH  C2   H2   single    0.930  0.020  1.080
 FFH  C12  H3   single    0.930  0.020  1.080
 FFH  C13  H4   single    0.930  0.020  1.080
 FFH  C16  H5   single    0.930  0.020  1.080
 FFH  N4   H6   single    0.860  0.020  1.020
 FFH  C3   H7   single    0.930  0.020  1.080
 FFH  N10  H8   single    0.890  0.020  1.040
 FFH  N10  H9   single    0.890  0.020  1.040
 FFH  C5   H10  single    0.930  0.020  1.080
 FFH  N9   H11  single    0.860  0.020  1.020
 FFH  C15  H12  single    0.930  0.020  1.080
 FFH  O14  C6   single    1.418  0.020  1.418
 FFH  C6   C7   single    1.514  0.020  1.514
 FFH  C7   C8   single    1.524  0.020  1.524
 FFH  C8   C10  single    1.522  0.020  1.522
 FFH  C10  N1   single    1.446  0.020  1.446
 FFH  N1   C17  single    1.342  0.020  1.342
 FFH  C17  O1   double    1.225  0.020  1.225
 FFH  C6   H13  single    0.970  0.020  1.090
 FFH  C6   H14  single    0.970  0.020  1.090
 FFH  C7   H15  single    0.970  0.020  1.090
 FFH  C7   H16  single    0.970  0.020  1.090
 FFH  C8   H17  single    0.970  0.020  1.090
 FFH  C8   H18  single    0.970  0.020  1.090
 FFH  C10  H19  single    0.970  0.020  1.090
 FFH  C10  H20  single    0.970  0.020  1.090
 FFH  N1   H21  single    0.860  0.020  1.020
 FFH  C17  C18  single    1.514  0.020  1.514
 FFH  C18  C19  single    1.519  0.020  1.519
 FFH  C19  O2   single    1.405  0.020  1.405
 FFH  O2   C21  single    1.405  0.020  1.405
 FFH  C21  C22  single    1.507  0.020  1.507
 FFH  C22  O3   single    1.404  0.020  1.404
 FFH  O3   C24  single    1.404  0.020  1.404
 FFH  C24  C25  single    1.507  0.020  1.507
 FFH  C25  O4   single    1.404  0.020  1.404
 FFH  O4   C27  single    1.405  0.020  1.405
 FFH  C27  C28  single    1.507  0.020  1.507
 FFH  C28  O5   single    1.404  0.020  1.404
 FFH  O5   C30  single    1.405  0.020  1.405
 FFH  C30  C31  single    1.507  0.020  1.507
 FFH  C31  O8   single    1.406  0.020  1.406
 FFH  O8   C33  single    1.407  0.020  1.407
 FFH  C33  N2   single    1.437  0.020  1.437
 FFH  C18  H22  single    0.970  0.020  1.090
 FFH  C18  H23  single    0.970  0.020  1.090
 FFH  C19  H24  single    0.970  0.020  1.090
 FFH  C19  H25  single    0.970  0.020  1.090
 FFH  C21  H26  single    0.970  0.020  1.090
 FFH  C21  H27  single    0.970  0.020  1.090
 FFH  C22  H28  single    0.970  0.020  1.090
 FFH  C22  H29  single    0.970  0.020  1.090
 FFH  C24  H30  single    0.970  0.020  1.090
 FFH  C24  H31  single    0.970  0.020  1.090
 FFH  C25  H32  single    0.970  0.020  1.090
 FFH  C25  H33  single    0.970  0.020  1.090
 FFH  C27  H34  single    0.970  0.020  1.090
 FFH  C27  H35  single    0.970  0.020  1.090
 FFH  C28  H36  single    0.970  0.020  1.090
 FFH  C28  H37  single    0.970  0.020  1.090
 FFH  C30  H38  single    0.970  0.020  1.090
 FFH  C30  H39  single    0.970  0.020  1.090
 FFH  C31  H40  single    0.970  0.020  1.090
 FFH  C31  H41  single    0.970  0.020  1.090
 FFH  C33  H42  single    0.970  0.020  1.090
 FFH  C33  H43  single    0.970  0.020  1.090
 FFH  N2   H44  single    0.890  0.020  1.040
 FFH  N2   H45  single    0.890  0.020  1.040

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
 FFH  H1   C1   C5   118.71  3.000
 FFH  H1   C1   C    120.78  3.000
 FFH  C5   C1   C    120.51  3.000
 FFH  H2   C2   C    121.22  3.000
 FFH  H2   C2   C3   119.32  3.000
 FFH  C    C2   C3   119.46  3.000
 FFH  C5   C4   C3   118.77  3.000
 FFH  C5   C4   N4   124.95  3.000
 FFH  C3   C4   N4   116.28  3.000
 FFH  N9   C9   N4   112.43  3.000
 FFH  N4   C9   O9   123.87  3.000
 FFH  N9   C9   O9   123.70  3.000
 FFH  N9   C11  C16  122.28  3.000
 FFH  N9   C11  C12  119.01  3.000
 FFH  C16  C11  C12  118.67  3.000
 FFH  H3   C12  C13  119.27  3.000
 FFH  H3   C12  C11  119.85  3.000
 FFH  C13  C12  C11  120.88  3.000
 FFH  H4   C13  C14  119.67  3.000
 FFH  H4   C13  C12  119.93  3.000
 FFH  C14  C13  C12  120.40  3.000
 FFH  O14  C14  C15  124.58  3.000
 FFH  O14  C14  C13  116.50  3.000
 FFH  C15  C14  C13  118.93  3.000
 FFH  H5   C16  C15  118.58  3.000
 FFH  H5   C16  C11  120.65  3.000
 FFH  C15  C16  C11  120.77  3.000
 FFH  H6   N4   C9   116.88  3.000
 FFH  H6   N4   C4   114.52  3.000
 FFH  C9   N4   C4   128.59  3.000
 FFH  H7   C3   C4   119.70  3.000
 FFH  H7   C3   C2   119.17  3.000
 FFH  C4   C3   C2   121.14  3.000
 FFH  S8   C    C2   119.24  3.000
 FFH  S8   C    C1   120.56  3.000
 FFH  C2   C    C1   120.20  3.000
 FFH  O7   S8   O6   118.09  3.000
 FFH  O7   S8   N10  112.76  3.000
 FFH  O6   S8   N10  105.48  3.000
 FFH  O7   S8   C    108.18  3.000
 FFH  O6   S8   C    109.71  3.000
 FFH  N10  S8   C    101.32  3.000
 FFH  H9   N10  H8   109.95  3.000
 FFH  H9   N10  S8   112.56  3.000
 FFH  H8   N10  S8   111.14  3.000
 FFH  H10  C5   C4   121.18  3.000
 FFH  H10  C5   C1   118.90  3.000
 FFH  C4   C5   C1   119.92  3.000
 FFH  H11  N9   C11  115.99  3.000
 FFH  H11  N9   C9   118.61  3.000
 FFH  C11  N9   C9   124.01  3.000
 FFH  H12  C15  C16  118.17  3.000
 FFH  H12  C15  C14  121.48  3.000
 FFH  C16  C15  C14  120.34  3.000
 FFH  C6   O14  C14  118.82  3.000
 FFH  H14  C6   H13  107.45  3.000
 FFH  H14  C6   C7   109.86  3.000
 FFH  H13  C6   C7   110.46  3.000
 FFH  H14  C6   O14  110.46  3.000
 FFH  H13  C6   O14  110.31  3.000
 FFH  C7   C6   O14  108.30  3.000
 FFH  H16  C7   H15  107.09  3.000
 FFH  H16  C7   C8   109.75  3.000
 FFH  H15  C7   C8   109.76  3.000
 FFH  H16  C7   C6   109.76  3.000
 FFH  H15  C7   C6   109.26  3.000
 FFH  C8   C7   C6   111.13  3.000
 FFH  H18  C8   H17  106.71  3.000
 FFH  H18  C8   C10  109.38  3.000
 FFH  H17  C8   C10  109.25  3.000
 FFH  H18  C8   C7   109.62  3.000
 FFH  H17  C8   C7   110.12  3.000
 FFH  C10  C8   C7   111.64  3.000
 FFH  H20  C10  H19  107.02  3.000
 FFH  H20  C10  N1   108.25  3.000
 FFH  H19  C10  N1   109.95  3.000
 FFH  H20  C10  C8   110.29  3.000
 FFH  H19  C10  C8   109.72  3.000
 FFH  N1   C10  C8   111.50  3.000
 FFH  H21  N1   C17  118.09  3.000
 FFH  H21  N1   C10  117.05  3.000
 FFH  C17  N1   C10  124.85  3.000
 FFH  C18  C17  O1   121.43  3.000
 FFH  C18  C17  N1   115.02  3.000
 FFH  O1   C17  N1   123.54  3.000
 FFH  H23  C18  H22  107.15  3.000
 FFH  H23  C18  C19  109.70  3.000
 FFH  H22  C18  C19  109.37  3.000
 FFH  H23  C18  C17  111.42  3.000
 FFH  H22  C18  C17  107.62  3.000
 FFH  C19  C18  C17  111.46  3.000
 FFH  H25  C19  H24  107.03  3.000
 FFH  H25  C19  O2   110.96  3.000
 FFH  H24  C19  O2   110.69  3.000
 FFH  H25  C19  C18  110.25  3.000
 FFH  H24  C19  C18  109.89  3.000
 FFH  O2   C19  C18  108.02  3.000
 FFH  C21  O2   C19  113.05  3.000
 FFH  H27  C21  H26  106.91  3.000
 FFH  H27  C21  C22  108.27  3.000
 FFH  H26  C21  C22  110.02  3.000
 FFH  H27  C21  O2   111.25  3.000
 FFH  H26  C21  O2   110.88  3.000
 FFH  C22  C21  O2   109.44  3.000
 FFH  H29  C22  H28  106.82  3.000
 FFH  H29  C22  O3   110.98  3.000
 FFH  H28  C22  O3   111.34  3.000
 FFH  H29  C22  C21  109.93  3.000
 FFH  H28  C22  C21  108.20  3.000
 FFH  O3   C22  C21  109.50  3.000
 FFH  C24  O3   C22  113.07  3.000
 FFH  H31  C24  H30  106.83  3.000
 FFH  H31  C24  C25  107.96  3.000
 FFH  H30  C24  C25  110.11  3.000
 FFH  H31  C24  O3   111.17  3.000
 FFH  H30  C24  O3   111.18  3.000
 FFH  C25  C24  O3   109.51  3.000
 FFH  H33  C25  H32  106.85  3.000
 FFH  H33  C25  O4   111.00  3.000
 FFH  H32  C25  O4   111.26  3.000
 FFH  H33  C25  C24  109.68  3.000
 FFH  H32  C25  C24  108.25  3.000
 FFH  O4   C25  C24  109.74  3.000
 FFH  C27  O4   C25  112.91  3.000
 FFH  H35  C27  H34  106.80  3.000
 FFH  H35  C27  C28  108.09  3.000
 FFH  H34  C27  C28  109.94  3.000
 FFH  H35  C27  O4   111.03  3.000
 FFH  H34  C27  O4   111.22  3.000
 FFH  C28  C27  O4   109.68  3.000
 FFH  H37  C28  H36  106.76  3.000
 FFH  H37  C28  O5   111.11  3.000
 FFH  H36  C28  O5   111.09  3.000
 FFH  H37  C28  C27  109.72  3.000
 FFH  H36  C28  C27  108.23  3.000
 FFH  O5   C28  C27  109.85  3.000
 FFH  C30  O5   C28  112.73  3.000
 FFH  H39  C30  H38  106.79  3.000
 FFH  H39  C30  C31  108.29  3.000
 FFH  H38  C30  C31  109.93  3.000
 FFH  H39  C30  O5   110.86  3.000
 FFH  H38  C30  O5   111.06  3.000
 FFH  C31  C30  O5   109.83  3.000
 FFH  H41  C31  H40  106.89  3.000
 FFH  H41  C31  O8   111.45  3.000
 FFH  H40  C31  O8   110.85  3.000
 FFH  H41  C31  C30  110.02  3.000
 FFH  H40  C31  C30  107.95  3.000
 FFH  O8   C31  C30  109.58  3.000
 FFH  C33  O8   C31  113.77  3.000
 FFH  H43  C33  H42  107.75  3.000
 FFH  H43  C33  N2   108.23  3.000
 FFH  H42  C33  N2   113.23  3.000
 FFH  H43  C33  O8   110.16  3.000
 FFH  H42  C33  O8   104.73  3.000
 FFH  N2   C33  O8   112.62  3.000
 FFH  H45  N2   H44  107.71  3.000
 FFH  H45  N2   C33  111.29  3.000
 FFH  H44  N2   C33  111.93  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
 FFH  CONST_01  C3   C4   C5   C1      0.00   0.0  0
 FFH  CONST_02  C3   C2   C    C1      0.00   0.0  0
 FFH  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FFH  CONST_04  C5   C1   C    C2      0.00   0.0  0
 FFH  CONST_05  C    C2   C3   C4      0.00   0.0  0
 FFH  CONST_06  C    C1   C5   C4      0.00   0.0  0
 FFH  CONST_07  C14  C15  C16  C11     0.00   0.0  0
 FFH  CONST_08  C14  C13  C12  C11     0.00   0.0  0
 FFH  CONST_09  C15  C16  C11  C12     0.00   0.0  0
 FFH  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 FFH  CONST_11  C16  C15  C14  C13     0.00   0.0  0
 FFH  CONST_12  C16  C11  C12  C13     0.00   0.0  0
 FFH  CONST_13  N4   C4   C5   C1    180.00   0.0  0
 FFH  CONST_14  N4   C4   C3   C2    180.00   0.0  0
 FFH  CONST_15  O14  C14  C13  C12   180.00   0.0  0
 FFH  CONST_16  N9   C11  C12  C13   180.00   0.0  0
 FFH  CONST_17  O14  C14  C15  C16   180.00   0.0  0
 FFH  CONST_18  S8   C    C2   C3    180.00   0.0  0
 FFH  CONST_19  C5   C1   C    S8    180.00   0.0  0
 FFH  CONST_20  C15  C16  C11  N9    180.00   0.0  0
 FFH  CONST_21  H2   C2   C    C1    180.00   0.0  0
 FFH  CONST_22  H1   C1   C    C2    180.00   0.0  0
 FFH  CONST_23  H12  C15  C16  C11   180.00   0.0  0
 FFH  CONST_24  H4   C13  C12  C11   180.00   0.0  0
 FFH  CONST_25  H5   C16  C11  C12   180.00   0.0  0
 FFH  CONST_26  H3   C12  C13  C14   180.00   0.0  0
 FFH  CONST_27  H10  C5   C4   C3    180.00   0.0  0
 FFH  CONST_28  H7   C3   C2   C     180.00   0.0  0
 FFH  CONST_31  C3   C4   N4   C9    180.00   0.0  0
 FFH  CONST_32  C5   C4   N4   C9      0.00   0.0  0
 FFH  CONST_34  H6   N4   C4   C3      0.00   0.0  0
 FFH  CONST_35  O9   C9   N4   C4      0.00   0.0  0
 FFH  CONST_36  O9   C9   N9   C11     0.00   0.0  0
 FFH  CONST_37  N9   C9   N4   C4    180.00   0.0  0
 FFH  CONST_38  N4   C9   N9   C11   180.00   0.0  0
 FFH  CONST_39  O1   C17  N1   C10     0.00   0.0  0
 FFH  CONST_40  C18  C17  N1   C10   180.00   0.0  0
 FFH  CONST_41  H21  N1   C17  O1    180.00   0.0  0
 FFH  Var_01    N10  S8   C    C1    104.22  30.0  2
 FFH  Var_02    C7   C6   O14  C14   177.64  30.0  3
 FFH  Var_03    H8   N10  S8   C     164.69  30.0  3
 FFH  Var_04    C8   C7   C6   O14   178.81  30.0  3
 FFH  Var_05    C10  C8   C7   C6    176.09  30.0  3
 FFH  Var_06    N1   C10  C8   C7   -179.30  30.0  3
 FFH  Var_07    C17  N1   C10  C8   -131.11  30.0  3
 FFH  Var_08    C19  C18  C17  N1    130.02  30.0  3
 FFH  Var_09    O2   C19  C18  C17   177.82  30.0  3
 FFH  Var_10    C22  C21  O2   C19  -179.82  30.0  3
 FFH  Var_11    O3   C22  C21  O2     63.89  30.0  3
 FFH  Var_12    C25  C24  O3   C22   175.85  30.0  3
 FFH  Var_13    O4   C25  C24  O3     65.05  30.0  3
 FFH  Var_14    C28  C27  O4   C25   178.19  30.0  3
 FFH  Var_15    O5   C28  C27  O4     67.12  30.0  3
 FFH  Var_16    C31  C30  O5   C28  -177.00  30.0  3
 FFH  Var_17    O8   C31  C30  O5     67.96  30.0  3
 FFH  Var_18    N2   C33  O8   C31    68.20  30.0  3
 FFH  Var_19    H44  N2   C33  O8     93.22  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
 FFH  plan-1  C1   0.020
 FFH  plan-1  C2   0.020
 FFH  plan-1  C4   0.020
 FFH  plan-1  N4   0.020
 FFH  plan-1  C3   0.020
 FFH  plan-1  C    0.020
 FFH  plan-1  S8   0.020
 FFH  plan-1  C5   0.020
 FFH  plan-1  H1   0.020
 FFH  plan-1  H2   0.020
 FFH  plan-1  H7   0.020
 FFH  plan-1  H10  0.020
 FFH  plan-2  C11  0.020
 FFH  plan-2  C12  0.020
 FFH  plan-2  C13  0.020
 FFH  plan-2  C14  0.020
 FFH  plan-2  C16  0.020
 FFH  plan-2  N9   0.020
 FFH  plan-2  C15  0.020
 FFH  plan-2  O14  0.020
 FFH  plan-2  H3   0.020
 FFH  plan-2  H4   0.020
 FFH  plan-2  H5   0.020
 FFH  plan-2  H12  0.020
 FFH  plan-3  C4   0.020
 FFH  plan-3  C9   0.020
 FFH  plan-3  C11  0.020
 FFH  plan-3  O9   0.020
 FFH  plan-3  N4   0.020
 FFH  plan-3  N9   0.020
 FFH  plan-3  H6   0.020
 FFH  plan-3  H11  0.020
 FFH  plan-4  C10  0.020
 FFH  plan-4  N1   0.020
 FFH  plan-4  C17  0.020
 FFH  plan-4  O1   0.020
 FFH  plan-4  H21  0.020
 FFH  plan-4  C18  0.020

