# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 17:00:19 2022
#   Inital geometry file: a 158 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc2n3C(=CNC(=O)c13)CN(C(=O)c4cccc5ccccc45)c6ccc(C[S](C)(=O)=O)cc26
#
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
 HFU  HFU  "5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one"
  ligand  59  36  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFU
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
 HFU  C13   C  CR6   0   0.150  45.0417   4.6706   2.3338
 HFU  C15   C  CR6   0   0.253  45.7752   4.0168   1.3368
 HFU  C17   C  CR16  0  -0.301  47.4751   3.3946   2.9221
 HFU  C24   C  CH3   0  -0.793  48.9165   5.5297   7.1431
 HFU  C28   C  CR16  0  -0.281  46.1445   0.7824  -0.4507
 HFU  C02   C  C1    0  -0.077  42.8895   6.2761  -1.2874
 HFU  C03   C  C     0   0.309  43.6843   5.8159  -0.3150
 HFU  C05   C  CR5   0   0.131  41.8680   6.1592   1.2360
 HFU  C06   C  C     0   0.515  41.0192   6.6792   0.1876
 HFU  C07   C  CR5   0   0.346  43.7202   5.2698   2.1387
 HFU  C08   C  CR15  0  -0.415  42.7594   5.4221   3.1315
 HFU  C09   C  CR5   0   0.043  41.6006   5.9761   2.5820
 HFU  C11   C  CH3   0  -0.735  40.3389   6.2774   3.3188
 HFU  C12   C  CH2   0  -0.445  45.0869   5.3853  -0.5401
 HFU  C16   C  CR16  0  -0.230  46.9873   3.4058   1.6303
 HFU  C18   C  CR6   0   0.144  46.7651   4.0375   3.9318
 HFU  C19   C  CR16  0  -0.402  45.5803   4.6858   3.6241
 HFU  C27   C  CR6   0  -0.104  45.1423   1.6279  -0.0524
 HFU  C29   C  CR16  0  -0.249  46.3336  -0.4593   0.1849
 HFU  C30   C  CR16  0  -0.315  45.5048  -0.8432   1.2015
 HFU  C31   C  CR66  0   0.112  44.4342  -0.0150   1.6099
 HFU  C32   C  CR66  0   0.152  44.2329   1.2347   0.9665
 HFU  C33   C  CR16  0  -0.310  43.5507  -0.4127   2.6405
 HFU  C34   C  CR16  0  -0.255  42.5036   0.3845   3.0114
 HFU  C35   C  CR16  0  -0.252  42.2849   1.6110   2.3532
 HFU  C36   C  CR16  0  -0.338  43.1258   2.0242   1.3567
 HFU  N01   N  NH1   0  -0.673  41.6054   6.6959  -1.0487
 HFU  N04   N  NR5   0  -0.651  43.1613   5.7281   0.9758
 HFU  N14   N  NT    0  -0.553  45.3100   4.0536   0.0066
 HFU  O10   O  O     0  -0.469  39.8734   7.0675   0.3667
 HFU  O22   O  OS    0  -0.673  49.6071   5.2310   4.6135
 HFU  O23   O  OS    0  -0.672  47.6598   6.7189   5.1471
 HFU  O26   O  O     0  -0.435  44.6814   3.0352  -1.9067
 HFU  S21   S  S     0   1.199  48.4284   5.5089   5.4325
 HFU  H171  H  HCR6  0   0.265  48.4115   2.8991   3.1421
 HFU  H201  H  HCH2  0   0.325  46.5281   4.2488   6.0689
 HFU  H202  H  HCH2  0   0.326  47.8861   3.2085   5.5858
 HFU  H242  H  HCH3  0   0.294  49.4228   4.5984   7.3875
 HFU  H241  H  HCH3  0   0.311  49.5981   6.3694   7.2748
 HFU  H243  H  HCH3  0   0.294  48.0375   5.6614   7.7701
 HFU  H281  H  HCR6  0   0.268  46.8259   1.0829  -1.2371
 HFU  H1    H  H     0   0.314  43.2374   6.3459  -2.3066
 HFU  H081  H  HCR5  0   0.262  42.8738   5.1195   4.1609
 HFU  H111  H  HCH3  0   0.243  39.4898   5.7290   2.9113
 HFU  H113  H  HCH3  0   0.240  40.4432   6.0020   4.3670
 HFU  H112  H  HCH3  0   0.243  40.0866   7.3367   3.2753
 HFU  H121  H  HCH2  0   0.302  45.3128   5.4026  -1.6049
 HFU  H122  H  HCH2  0   0.300  45.7909   6.0627  -0.0526
 HFU  H161  H  HCR6  0   0.279  47.5531   2.9423   0.8341
 HFU  H191  H  HCR6  0   0.260  45.0531   5.2053   4.4134
 HFU  H291  H  HCR6  0   0.262  47.1453  -1.1004  -0.1323
 HFU  H301  H  HCR6  0   0.260  45.6535  -1.7928   1.7015
 HFU  H331  H  HCR6  0   0.258  43.7160  -1.3653   3.1294
 HFU  H341  H  HCR6  0   0.259  41.8337   0.0716   3.8014
 HFU  H351  H  HCR6  0   0.259  41.4436   2.2298   2.6369
 HFU  H361  H  HCR6  0   0.265  42.9169   2.9571   0.8507
 HFU  H2    H  HNH1  0   0.420  41.0555   7.0400  -1.8228
 HFU  C20   C  CH2   0  -0.706  47.3084   4.0955   5.3217
 HFU  C25   C  C     0   0.473  45.0156   2.9526  -0.7403

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
 HFU  O26  C25   double    1.216  0.020  1.216
 HFU  C02  N01   single    1.372  0.020  1.372
 HFU  C02  C03   double    1.338  0.020  1.338
 HFU  N01  C06   single    1.368  0.020  1.368
 HFU  C28  C29   aromatic  1.408  0.020  1.408
 HFU  C28  C27   aromatic  1.370  0.020  1.370
 HFU  C25  C27   single    1.498  0.020  1.498
 HFU  C25  N14   single    1.363  0.020  1.363
 HFU  C12  C03   single    1.484  0.020  1.484
 HFU  C12  N14   single    1.457  0.020  1.457
 HFU  C29  C30   aromatic  1.367  0.020  1.367
 HFU  C27  C32   aromatic  1.421  0.020  1.421
 HFU  C03  N04   single    1.395  0.020  1.395
 HFU  N14  C15   single    1.410  0.020  1.410
 HFU  C06  O10   double    1.223  0.020  1.223
 HFU  C06  C05   single    1.446  0.020  1.446
 HFU  C30  C31   aromatic  1.414  0.020  1.414
 HFU  C32  C31   aromatic  1.420  0.020  1.420
 HFU  C32  C36   aromatic  1.415  0.020  1.415
 HFU  C31  C33   aromatic  1.415  0.020  1.415
 HFU  N04  C05   aromatic  1.388  0.020  1.388
 HFU  N04  C07   aromatic  1.369  0.020  1.369
 HFU  C36  C35   aromatic  1.368  0.020  1.368
 HFU  C05  C09   aromatic  1.384  0.020  1.384
 HFU  C15  C16   aromatic  1.389  0.020  1.389
 HFU  C15  C13   aromatic  1.400  0.020  1.400
 HFU  C16  C17   aromatic  1.381  0.020  1.381
 HFU  C33  C34   aromatic  1.367  0.020  1.367
 HFU  C35  C34   aromatic  1.409  0.020  1.409
 HFU  C07  C13   aromatic  1.464  0.020  1.464
 HFU  C07  C08   aromatic  1.390  0.020  1.390
 HFU  C13  C19   aromatic  1.398  0.020  1.398
 HFU  C09  C08   aromatic  1.397  0.020  1.397
 HFU  C09  C11   single    1.492  0.020  1.492
 HFU  C17  C18   aromatic  1.392  0.020  1.392
 HFU  C19  C18   aromatic  1.385  0.020  1.385
 HFU  C18  C20   single    1.493  0.020  1.493
 HFU  O23  S21   double    1.462  0.020  1.462
 HFU  O22  S21   double    1.462  0.020  1.462
 HFU  C20  S21   single    1.807  0.020  1.807
 HFU  S21  C24   single    1.779  0.020  1.779
 HFU  C17  H171  single    0.930  0.020  1.080
 HFU  C20  H201  single    0.970  0.020  1.090
 HFU  C20  H202  single    0.970  0.020  1.090
 HFU  C24  H242  single    0.970  0.020  1.090
 HFU  C24  H241  single    0.970  0.020  1.090
 HFU  C24  H243  single    0.970  0.020  1.090
 HFU  C28  H281  single    0.930  0.020  1.080
 HFU  C02  H1    single    0.930  0.020  1.080
 HFU  C08  H081  single    0.930  0.020  1.080
 HFU  C11  H111  single    0.970  0.020  1.090
 HFU  C11  H113  single    0.970  0.020  1.090
 HFU  C11  H112  single    0.970  0.020  1.090
 HFU  C12  H121  single    0.970  0.020  1.090
 HFU  C12  H122  single    0.970  0.020  1.090
 HFU  C16  H161  single    0.930  0.020  1.080
 HFU  C19  H191  single    0.930  0.020  1.080
 HFU  C29  H291  single    0.930  0.020  1.080
 HFU  C30  H301  single    0.930  0.020  1.080
 HFU  C33  H331  single    0.930  0.020  1.080
 HFU  C34  H341  single    0.930  0.020  1.080
 HFU  C35  H351  single    0.930  0.020  1.080
 HFU  C36  H361  single    0.930  0.020  1.080
 HFU  N01  H2    single    0.860  0.020  1.020

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
 HFU  C19   C13  C07   117.79  3.000
 HFU  C19   C13  C15   117.41  3.000
 HFU  C07   C13  C15   124.70  3.000
 HFU  N14   C15  C16   119.93  3.000
 HFU  C16   C15  C13   120.82  3.000
 HFU  N14   C15  C13   119.14  3.000
 HFU  H171  C17  C18   120.37  3.000
 HFU  H171  C17  C16   119.98  3.000
 HFU  C18   C17  C16   119.65  3.000
 HFU  H243  C24  H241  110.04  3.000
 HFU  H243  C24  H242  110.51  3.000
 HFU  H241  C24  H242  109.96  3.000
 HFU  H243  C24  S21   109.51  3.000
 HFU  H241  C24  S21   107.27  3.000
 HFU  H242  C24  S21   109.49  3.000
 HFU  H281  C28  C29   119.21  3.000
 HFU  H281  C28  C27   120.00  3.000
 HFU  C29   C28  C27   120.75  3.000
 HFU  H1    C02  N01   116.50  3.000
 HFU  H1    C02  C03   121.15  3.000
 HFU  N01   C02  C03   122.34  3.000
 HFU  N04   C03  C12   118.43  3.000
 HFU  N04   C03  C02   118.13  3.000
 HFU  C12   C03  C02   123.44  3.000
 HFU  N04   C05  C09   108.73  3.000
 HFU  C09   C05  C06   129.74  3.000
 HFU  N04   C05  C06   121.53  3.000
 HFU  O10   C06  N01   121.99  3.000
 HFU  O10   C06  C05   123.92  3.000
 HFU  N01   C06  C05   114.09  3.000
 HFU  N04   C07  C08   106.73  3.000
 HFU  C08   C07  C13   125.00  3.000
 HFU  N04   C07  C13   128.21  3.000
 HFU  H081  C08  C09   125.06  3.000
 HFU  H081  C08  C07   125.27  3.000
 HFU  C09   C08  C07   109.62  3.000
 HFU  C11   C09  C08   125.97  3.000
 HFU  C11   C09  C05   128.08  3.000
 HFU  C08   C09  C05   105.94  3.000
 HFU  H112  C11  H113  107.85  3.000
 HFU  H112  C11  H111  107.09  3.000
 HFU  H113  C11  H111  107.90  3.000
 HFU  H112  C11  C09   111.86  3.000
 HFU  H113  C11  C09   110.08  3.000
 HFU  H111  C11  C09   111.88  3.000
 HFU  H122  C12  H121  107.04  3.000
 HFU  H122  C12  N14   107.51  3.000
 HFU  H121  C12  N14   110.48  3.000
 HFU  H122  C12  C03   111.20  3.000
 HFU  H121  C12  C03   109.87  3.000
 HFU  N14   C12  C03   110.67  3.000
 HFU  H161  C16  C17   120.03  3.000
 HFU  H161  C16  C15   119.32  3.000
 HFU  C17   C16  C15   120.64  3.000
 HFU  C19   C18  C20   119.98  3.000
 HFU  C20   C18  C17   120.50  3.000
 HFU  C19   C18  C17   119.43  3.000
 HFU  H191  C19  C18   118.65  3.000
 HFU  H191  C19  C13   119.38  3.000
 HFU  C18   C19  C13   121.96  3.000
 HFU  C32   C27  C25   121.32  3.000
 HFU  C32   C27  C28   120.37  3.000
 HFU  C25   C27  C28   118.29  3.000
 HFU  H291  C29  C30   120.44  3.000
 HFU  H291  C29  C28   119.41  3.000
 HFU  C30   C29  C28   120.14  3.000
 HFU  H301  C30  C31   118.95  3.000
 HFU  H301  C30  C29   120.41  3.000
 HFU  C31   C30  C29   120.63  3.000
 HFU  C33   C31  C32   119.28  3.000
 HFU  C33   C31  C30   121.25  3.000
 HFU  C32   C31  C30   119.47  3.000
 HFU  C36   C32  C31   118.50  3.000
 HFU  C36   C32  C27   122.96  3.000
 HFU  C31   C32  C27   118.53  3.000
 HFU  H331  C33  C34   120.47  3.000
 HFU  H331  C33  C31   118.73  3.000
 HFU  C34   C33  C31   120.80  3.000
 HFU  H341  C34  C35   119.78  3.000
 HFU  H341  C34  C33   120.23  3.000
 HFU  C35   C34  C33   119.98  3.000
 HFU  H351  C35  C36   119.74  3.000
 HFU  H351  C35  C34   119.73  3.000
 HFU  C36   C35  C34   120.52  3.000
 HFU  H361  C36  C35   118.86  3.000
 HFU  H361  C36  C32   120.23  3.000
 HFU  C35   C36  C32   120.90  3.000
 HFU  H2    N01  C06   117.61  3.000
 HFU  H2    N01  C02   118.72  3.000
 HFU  C06   N01  C02   123.67  3.000
 HFU  C07   N04  C05   108.97  3.000
 HFU  C07   N04  C03   130.82  3.000
 HFU  C05   N04  C03   120.20  3.000
 HFU  C25   N14  C12   119.99  3.000
 HFU  C12   N14  C15   115.37  3.000
 HFU  C25   N14  C15   124.57  3.000
 HFU  O23   S21  O22   118.16  3.000
 HFU  O22   S21  C24   108.64  3.000
 HFU  O23   S21  C24   108.80  3.000
 HFU  C24   S21  C20   103.78  3.000
 HFU  O22   S21  C20   108.47  3.000
 HFU  O23   S21  C20   108.04  3.000
 HFU  H202  C20  H201  109.09  3.000
 HFU  H202  C20  S21   107.03  3.000
 HFU  H201  C20  S21   106.94  3.000
 HFU  H202  C20  C18   112.73  3.000
 HFU  H201  C20  C18   112.50  3.000
 HFU  S21   C20  C18   108.24  3.000
 HFU  O26   C25  N14   122.02  3.000
 HFU  N14   C25  C27   116.39  3.000
 HFU  O26   C25  C27   121.58  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
 HFU  CONST_01  C17   C18  C19  C13     0.00   0.0  0
 HFU  CONST_02  C18   C17  C16  C15     0.00   0.0  0
 HFU  CONST_03  C31   C30  C29  C28     0.00   0.0  0
 HFU  CONST_04  C31   C32  C27  C28     0.00   0.0  0
 HFU  CONST_05  C36   C32  C27  C28   180.00   0.0  0
 HFU  CONST_06  C07   C08  C09  C05     0.00   0.0  0
 HFU  CONST_07  N04   C05  C09  C08     0.00   0.0  0
 HFU  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 HFU  CONST_09  C30   C29  C28  C27     0.00   0.0  0
 HFU  CONST_10  C30   C31  C32  C27     0.00   0.0  0
 HFU  CONST_11  C33   C31  C32  C27   180.00   0.0  0
 HFU  CONST_12  C35   C36  C32  C27   180.00   0.0  0
 HFU  CONST_13  C32   C27  C28  C29     0.00   0.0  0
 HFU  CONST_14  C32   C31  C30  C29     0.00   0.0  0
 HFU  CONST_15  C33   C31  C30  C29   180.00   0.0  0
 HFU  CONST_16  C36   C32  C31  C30   180.00   0.0  0
 HFU  CONST_17  C34   C33  C31  C30   180.00   0.0  0
 HFU  CONST_18  C35   C36  C32  C31     0.00   0.0  0
 HFU  CONST_19  C35   C34  C33  C31     0.00   0.0  0
 HFU  CONST_20  C34   C33  C31  C32     0.00   0.0  0
 HFU  CONST_21  C34   C35  C36  C32     0.00   0.0  0
 HFU  CONST_22  C36   C32  C31  C33     0.00   0.0  0
 HFU  CONST_23  C36   C35  C34  C33     0.00   0.0  0
 HFU  CONST_24  C05   C06  N01  C02     0.00   0.0  0
 HFU  CONST_25  C20   C18  C19  C13   180.00   0.0  0
 HFU  CONST_26  C16   C17  C18  C20   180.00   0.0  0
 HFU  CONST_27  C11   C09  C05  C06     0.00   0.0  0
 HFU  CONST_28  C11   C09  C08  C07   180.00   0.0  0
 HFU  CONST_29  N04   C05  C09  C11   180.00   0.0  0
 HFU  CONST_30  C29   C28  C27  C25   180.00   0.0  0
 HFU  CONST_31  C31   C32  C27  C25   180.00   0.0  0
 HFU  CONST_32  C36   C32  C27  C25     0.00   0.0  0
 HFU  CONST_33  O10   C06  N01  C02   180.00   0.0  0
 HFU  CONST_34  H171  C17  C16  C15   180.00   0.0  0
 HFU  CONST_35  H191  C19  C18  C17   180.00   0.0  0
 HFU  CONST_36  H301  C30  C29  C28   180.00   0.0  0
 HFU  CONST_37  H081  C08  C09  C05   180.00   0.0  0
 HFU  CONST_38  H161  C16  C17  C18   180.00   0.0  0
 HFU  CONST_39  H171  C17  C18  C19   180.00   0.0  0
 HFU  CONST_40  H291  C29  C28  C27   180.00   0.0  0
 HFU  CONST_41  H361  C36  C32  C27     0.00   0.0  0
 HFU  CONST_42  H281  C28  C29  C30   180.00   0.0  0
 HFU  CONST_43  H331  C33  C31  C30     0.00   0.0  0
 HFU  CONST_44  H291  C29  C30  C31   180.00   0.0  0
 HFU  CONST_45  H361  C36  C32  C31   180.00   0.0  0
 HFU  CONST_46  H341  C34  C33  C31   180.00   0.0  0
 HFU  CONST_47  H281  C28  C27  C32   180.00   0.0  0
 HFU  CONST_48  H301  C30  C31  C32   180.00   0.0  0
 HFU  CONST_49  H331  C33  C31  C32   180.00   0.0  0
 HFU  CONST_50  H351  C35  C36  C32   180.00   0.0  0
 HFU  CONST_51  H301  C30  C31  C33     0.00   0.0  0
 HFU  CONST_52  H351  C35  C34  C33   180.00   0.0  0
 HFU  CONST_53  H361  C36  C35  C34   180.00   0.0  0
 HFU  CONST_54  H331  C33  C34  C35   180.00   0.0  0
 HFU  CONST_55  H341  C34  C35  C36   180.00   0.0  0
 HFU  CONST_56  H2    N01  C06  C05   180.00   0.0  0
 HFU  CONST_57  H2    N01  C06  O10     0.00   0.0  0
 HFU  Var_01    C06   N01  C02  C03    -0.31  30.0  1
 HFU  Var_02    N01   C06  C05  C09  -178.74  30.0  1
 HFU  Var_03    N04   C05  C06  N01     0.23  30.0  1
 HFU  Var_04    N14   C25  C27  C28  -111.51  30.0  2
 HFU  Var_05    O10   C06  C05  C09     0.85  30.0  1
 HFU  Var_06    N14   C25  C27  C32    69.96  30.0  2
 HFU  Var_07    O10   C06  C05  N04   179.81  30.0  1
 HFU  Var_08    H2    N01  C02  C03   179.55  30.0  1
 HFU  Var_09    H1    C02  N01  C06  -179.61  30.0  1
 HFU  Var_10    S21   C20  C18  C17    85.15  30.0  2
 HFU  Var_11    O26   C25  C27  C28    67.74  30.0  2
 HFU  Var_12    S21   C20  C18  C19   -91.48  30.0  2
 HFU  Var_13    O26   C25  C27  C32  -110.79  30.0  2
 HFU  Var_14    H201  C20  C18  C17  -156.91  30.0  2
 HFU  Var_15    H202  C20  C18  C17   -33.04  30.0  2
 HFU  Var_16    H111  C11  C09  C05    58.98  30.0  2
 HFU  Var_17    H113  C11  C09  C05   178.95  30.0  2
 HFU  Var_18    H112  C11  C09  C05   -61.17  30.0  2
 HFU  Var_19    H111  C11  C09  C08  -119.95  30.0  2
 HFU  Var_20    H113  C11  C09  C08     0.02  30.0  2
 HFU  Var_21    H112  C11  C09  C08   119.91  30.0  2
 HFU  Var_22    H201  C20  C18  C19    26.46  30.0  2
 HFU  Var_23    H202  C20  C18  C19   150.32  30.0  2
 HFU  Var_24    C18   C20  S21  C24   176.40  30.0  2
 HFU  Var_25    O23   S21  C20  C18    61.00  30.0  3
 HFU  Var_26    O22   S21  C20  C18   -68.20  30.0  3
 HFU  Var_27    H242  C24  S21  C20    60.78  30.0  3
 HFU  Var_28    H241  C24  S21  C20  -179.92  30.0  3
 HFU  Var_29    H243  C24  S21  C20   -60.52  30.0  3
 HFU  Var_30    H201  C20  S21  C24    54.97  30.0  2
 HFU  Var_31    H202  C20  S21  C24   -61.83  30.0  2
 HFU  Var_32    H201  C20  S21  O22   170.37  30.0  2
 HFU  Var_33    H202  C20  S21  O22    53.57  30.0  2
 HFU  Var_34    H242  C24  S21  O22   -54.49  30.0  3
 HFU  Var_35    H241  C24  S21  O22    64.80  30.0  3
 HFU  Var_36    H243  C24  S21  O22  -175.80  30.0  3
 HFU  Var_37    H201  C20  S21  O23   -60.43  30.0  2
 HFU  Var_38    H202  C20  S21  O23  -177.23  30.0  2
 HFU  Var_39    H242  C24  S21  O23   175.64  30.0  3
 HFU  Var_40    H241  C24  S21  O23   -65.06  30.0  3
 HFU  Var_41    H243  C24  S21  O23    54.34  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
 HFU  plan-1  C28   0.020
 HFU  plan-1  C27   0.020
 HFU  plan-1  C29   0.020
 HFU  plan-1  C30   0.020
 HFU  plan-1  C31   0.020
 HFU  plan-1  C32   0.020
 HFU  plan-1  C33   0.020
 HFU  plan-1  C34   0.020
 HFU  plan-1  C35   0.020
 HFU  plan-1  C36   0.020
 HFU  plan-1  H281  0.020
 HFU  plan-1  H291  0.020
 HFU  plan-1  H301  0.020
 HFU  plan-1  H331  0.020
 HFU  plan-1  H341  0.020
 HFU  plan-1  H351  0.020
 HFU  plan-1  H361  0.020
 HFU  plan-1  C25   0.020
 HFU  plan-2  C13   0.020
 HFU  plan-2  C03   0.020
 HFU  plan-2  C05   0.020
 HFU  plan-2  C06   0.020
 HFU  plan-2  C07   0.020
 HFU  plan-2  C08   0.020
 HFU  plan-2  C09   0.020
 HFU  plan-2  C11   0.020
 HFU  plan-2  N04   0.020
 HFU  plan-2  H081  0.020
 HFU  plan-3  C13   0.020
 HFU  plan-3  C15   0.020
 HFU  plan-3  C17   0.020
 HFU  plan-3  C07   0.020
 HFU  plan-3  C16   0.020
 HFU  plan-3  C18   0.020
 HFU  plan-3  C19   0.020
 HFU  plan-3  N14   0.020
 HFU  plan-3  H171  0.020
 HFU  plan-3  H161  0.020
 HFU  plan-3  H191  0.020
 HFU  plan-3  C20   0.020
 HFU  plan-4  C15   0.020
 HFU  plan-4  C12   0.020
 HFU  plan-4  C27   0.020
 HFU  plan-4  N14   0.020
 HFU  plan-4  O26   0.020
 HFU  plan-4  C25   0.020
 HFU  plan-5  C02   0.020
 HFU  plan-5  C05   0.020
 HFU  plan-5  C06   0.020
 HFU  plan-5  N01   0.020
 HFU  plan-5  O10   0.020
 HFU  plan-5  H2    0.020
 HFU  plan-6  C02   0.020
 HFU  plan-6  C03   0.020
 HFU  plan-6  C12   0.020
 HFU  plan-6  N01   0.020
 HFU  plan-6  N04   0.020
 HFU  plan-6  H1    0.020

