# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:28:44 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1ccc(cc1)c2csc(n2)N3CCN(C)CC3)C(=O)N4C[C@H](F)[C@H]5OC[C@H](O)[C@@H]45
#
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
 HFH  HFH  "~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide"
  ligand  74  38  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFH
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
 HFH  C1   C  C     0  -0.068    7.6898   0.6120  -1.5235
 HFH  C2   C  C     0  -0.090    6.4428  -0.2723  -1.4161
 HFH  C3   C  CR15  0   0.008    6.9675  -1.6075  -0.8573
 HFH  O5   O  O     0  -0.495    8.6004   0.0753  -0.5922
 HFH  N6   N  NR5   0  -0.493    5.5805   0.4630  -0.4944
 HFH  C7   C  CR15  0   0.173    7.2506   1.9805  -1.0414
 HFH  C8   C  CH2   0  -0.355    6.2294   1.6591   0.0249
 HFH  C11  C  C     0   0.571    4.3060   0.0807  -0.3200
 HFH  C12  C  CH1   0  -0.199    3.4452   0.9060   0.6336
 HFH  C14  C  CH2   0  -0.435    3.8740   0.8426   2.1119
 HFH  C19  C  CH3   0  -0.675    4.5750  -1.5992   2.4149
 HFH  C21  C  CR6   0  -0.046   -0.3186   0.6360   0.6227
 HFH  C22  C  CR16  0  -0.252   -1.4255   1.4680   0.4825
 HFH  C24  C  CR6   0   0.055   -2.9069  -0.4412   0.3987
 HFH  C27  C  CR5   0   0.401   -4.2639  -0.9876   0.2885
 HFH  C30  C  CR5   0   0.330   -6.4480  -0.7548   0.0556
 HFH  C33  C  CH2   0  -0.312   -8.8746  -0.8992   0.1018
 HFH  C34  C  CH2   0  -0.283  -10.0279  -0.2667  -0.6523
 HFH  F10  F  F     0  -0.373    6.6212   2.6196  -2.1054
 HFH  C4   C  CH2   0  -0.208    8.4690  -1.3294  -0.6627
 HFH  O9   O  OH1   0  -0.666    6.7067  -2.6428  -1.7670
 HFH  O13  O  O     0  -0.491    3.8452  -0.8908  -0.9069
 HFH  C17  C  CH1   0  -0.229    3.6488  -0.4715   2.8620
 HFH  C18  C  CH3   0  -0.654    3.8280  -0.2152   4.3569
 HFH  N15  N  NH1   0  -0.668    2.0780   0.4861   0.4541
 HFH  O20  O  O     0  -0.490    1.1511   2.4142   1.1678
 HFH  C23  C  CR16  0  -0.288   -2.6986   0.9389   0.3625
 HFH  C25  C  CR16  0  -0.317   -1.7956  -1.2721   0.5547
 HFH  C26  C  CR16  0  -0.273   -0.5229  -0.7432   0.6631
 HFH  C28  C  CR15  0  -0.612   -4.5929  -2.3060   0.3308
 HFH  S29  S  S2    0   0.183   -6.2988  -2.4952   0.1851
 HFH  N31  N  N     0  -0.487   -5.3170  -0.1237   0.1405
 HFH  N32  N  NT    0  -0.495   -7.6469  -0.1634  -0.1386
 HFH  N35  N  NT    0  -0.415  -10.1479   1.1384  -0.3282
 HFH  C38  C  CH3   0  -0.520  -11.3139   1.7298  -0.9444
 HFH  C36  C  CH2   0  -0.290   -8.9320   1.8315  -0.6984
 HFH  C37  C  CH2   0  -0.299   -7.7434   1.2752   0.0586
 HFH  H1   H  H     0   0.275    8.1093   0.6303  -2.5365
 HFH  H2   H  H     0   0.289    5.9387  -0.4212  -2.3721
 HFH  H3   H  HCR5  0   0.239    6.4985  -1.8069   0.1127
 HFH  H4   H  HCR5  0   0.260    8.0655   2.6130  -0.6873
 HFH  H5   H  HCH2  0   0.289    5.5331   2.4817   0.1830
 HFH  H6   H  HCH2  0   0.269    6.7388   1.4638   0.9712
 HFH  H7   H  HCH1  0   0.290    3.5240   1.9538   0.3238
 HFH  H8   H  HCH2  0   0.246    4.9234   1.1329   2.2073
 HFH  H9   H  HCH2  0   0.252    3.3115   1.6301   2.6186
 HFH  H10  H  HCH3  0   0.233    4.3501  -1.9591   1.4124
 HFH  H11  H  HCH3  0   0.212    5.6199  -1.2784   2.4345
 HFH  H12  H  HCH3  0   0.234    4.4850  -2.4556   3.0858
 HFH  H13  H  HCR6  0   0.259   -1.2929   2.5415   0.4610
 HFH  H15  H  HCH2  0   0.262   -8.7677  -1.9273  -0.2481
 HFH  H16  H  HCH2  0   0.202   -9.8831  -0.4258  -1.7346
 HFH  H17  H  HCH2  0   0.250  -10.9469  -0.7842  -0.3690
 HFH  H18  H  HCH2  0   0.249    8.8760  -1.7600   0.2522
 HFH  H19  H  HCH2  0   0.218    9.0237  -1.7344  -1.5195
 HFH  H20  H  HOH1  0   0.457    7.0193  -3.4696  -1.3871
 HFH  H21  H  HCH1  0   0.222    2.6133  -0.7909   2.7003
 HFH  H22  H  HCH3  0   0.216    4.8491   0.1049   4.5781
 HFH  H23  H  HCH3  0   0.227    3.1520   0.5639   4.7133
 HFH  H24  H  HCH3  0   0.228    3.6319  -1.1184   4.9364
 HFH  H25  H  HNH1  0   0.405    1.9360  -0.4119   0.0174
 HFH  H26  H  HCR6  0   0.260   -3.5437   1.6031   0.2458
 HFH  H27  H  HCR6  0   0.257   -1.9149  -2.3466   0.6015
 HFH  H28  H  HCR6  0   0.256    0.3036  -1.4272   0.8090
 HFH  H29  H  HCR5  0   0.300   -3.9547  -3.1670   0.4453
 HFH  H31  H  HCH3  0   0.195  -11.3024   1.6720  -2.0438
 HFH  H32  H  HCH3  0   0.236  -12.2161   1.2268  -0.5938
 HFH  H33  H  HCH3  0   0.236  -11.3873   2.7824  -0.6682
 HFH  H34  H  HCH2  0   0.200   -8.7394   1.7677  -1.7834
 HFH  H35  H  HCH2  0   0.248   -9.0312   2.8909  -0.4520
 HFH  H36  H  HCH2  0   0.233   -7.8425   1.5021   1.1271
 HFH  H37  H  HCH2  0   0.267   -6.8293   1.7446  -0.2976
 HFH  C16  C  C     0   0.547    1.0292   1.2606   0.7741
 HFH  H14  H  HCH2  0   0.242   -9.0995  -0.9317   1.1748

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
 HFH  C38  N35  single    1.445  0.020  1.445
 HFH  N35  C36  single    1.448  0.020  1.448
 HFH  N35  C34  single    1.447  0.020  1.447
 HFH  C36  C37  single    1.515  0.020  1.515
 HFH  C37  N32  single    1.455  0.020  1.455
 HFH  C34  C33  single    1.516  0.020  1.516
 HFH  C33  N32  single    1.451  0.020  1.451
 HFH  N32  C30  single    1.351  0.020  1.351
 HFH  C30  N31  aromatic  1.298  0.020  1.298
 HFH  C30  S29  aromatic  1.752  0.020  1.752
 HFH  N31  C27  aromatic  1.370  0.020  1.370
 HFH  S29  C28  aromatic  1.723  0.020  1.723
 HFH  C27  C28  aromatic  1.359  0.020  1.359
 HFH  C27  C24  single    1.467  0.020  1.467
 HFH  C24  C25  aromatic  1.396  0.020  1.396
 HFH  C24  C23  aromatic  1.396  0.020  1.396
 HFH  C25  C26  aromatic  1.382  0.020  1.382
 HFH  C23  C22  aromatic  1.384  0.020  1.384
 HFH  C26  C21  aromatic  1.395  0.020  1.395
 HFH  C22  C21  aromatic  1.392  0.020  1.392
 HFH  C21  C16  single    1.493  0.020  1.493
 HFH  O20  C16  double    1.225  0.020  1.225
 HFH  C16  N15  single    1.342  0.020  1.342
 HFH  C18  C17  single    1.527  0.020  1.527
 HFH  N15  C12  single    1.441  0.020  1.441
 HFH  F10  C7   single    1.392  0.020  1.392
 HFH  C17  C19  single    1.526  0.020  1.526
 HFH  C17  C14  single    1.530  0.020  1.530
 HFH  C12  C14  single    1.541  0.020  1.541
 HFH  C12  C11  single    1.527  0.020  1.527
 HFH  C8   C7   single    1.511  0.020  1.511
 HFH  C8   N6   single    1.457  0.020  1.457
 HFH  C7   C1   single    1.516  0.020  1.516
 HFH  C11  N6   single    1.342  0.020  1.342
 HFH  C11  O13  double    1.225  0.020  1.225
 HFH  N6   C2   single    1.461  0.020  1.461
 HFH  C1   C2   single    1.533  0.020  1.533
 HFH  C1   O5   single    1.409  0.020  1.409
 HFH  C2   C3   single    1.539  0.020  1.539
 HFH  O5   C4   single    1.413  0.020  1.413
 HFH  C4   C3   single    1.539  0.020  1.539
 HFH  C3   O9   single    1.403  0.020  1.403
 HFH  C1   H1   single    0.970  0.020  1.090
 HFH  C2   H2   single    0.970  0.020  1.090
 HFH  C3   H3   single    0.970  0.020  1.090
 HFH  C7   H4   single    0.970  0.020  1.090
 HFH  C8   H5   single    0.970  0.020  1.090
 HFH  C8   H6   single    0.970  0.020  1.090
 HFH  C12  H7   single    0.970  0.020  1.090
 HFH  C14  H8   single    0.970  0.020  1.090
 HFH  C14  H9   single    0.970  0.020  1.090
 HFH  C19  H10  single    0.970  0.020  1.090
 HFH  C19  H11  single    0.970  0.020  1.090
 HFH  C19  H12  single    0.970  0.020  1.090
 HFH  C22  H13  single    0.930  0.020  1.080
 HFH  C33  H14  single    0.970  0.020  1.090
 HFH  C33  H15  single    0.970  0.020  1.090
 HFH  C34  H16  single    0.970  0.020  1.090
 HFH  C34  H17  single    0.970  0.020  1.090
 HFH  C4   H18  single    0.970  0.020  1.090
 HFH  C4   H19  single    0.970  0.020  1.090
 HFH  O9   H20  single    0.850  0.020  0.980
 HFH  C17  H21  single    0.970  0.020  1.090
 HFH  C18  H22  single    0.970  0.020  1.090
 HFH  C18  H23  single    0.970  0.020  1.090
 HFH  C18  H24  single    0.970  0.020  1.090
 HFH  N15  H25  single    0.860  0.020  1.020
 HFH  C23  H26  single    0.930  0.020  1.080
 HFH  C25  H27  single    0.930  0.020  1.080
 HFH  C26  H28  single    0.930  0.020  1.080
 HFH  C28  H29  single    0.930  0.020  1.080
 HFH  C38  H31  single    0.970  0.020  1.090
 HFH  C38  H32  single    0.970  0.020  1.090
 HFH  C38  H33  single    0.970  0.020  1.090
 HFH  C36  H34  single    0.970  0.020  1.090
 HFH  C36  H35  single    0.970  0.020  1.090
 HFH  C37  H36  single    0.970  0.020  1.090
 HFH  C37  H37  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
 HFH  H1   C1   C7   112.93  3.000
 HFH  H1   C1   O5   111.70  3.000
 HFH  C7   C1   O5   108.72  3.000
 HFH  H1   C1   C2   112.69  3.000
 HFH  O5   C1   C2   105.06  3.000
 HFH  C7   C1   C2   105.24  3.000
 HFH  H2   C2   N6   110.41  3.000
 HFH  H2   C2   C3   110.93  3.000
 HFH  N6   C2   C3   114.13  3.000
 HFH  H2   C2   C1   113.16  3.000
 HFH  C3   C2   C1   104.39  3.000
 HFH  N6   C2   C1   103.54  3.000
 HFH  H3   C3   O9   111.11  3.000
 HFH  H3   C3   C4   109.79  3.000
 HFH  O9   C3   C4   113.37  3.000
 HFH  H3   C3   C2   109.47  3.000
 HFH  O9   C3   C2   109.96  3.000
 HFH  C4   C3   C2   102.81  3.000
 HFH  C4   O5   C1   106.60  3.000
 HFH  C11  N6   C8   127.64  3.000
 HFH  C11  N6   C2   119.95  3.000
 HFH  C8   N6   C2   112.05  3.000
 HFH  H4   C7   F10  108.65  3.000
 HFH  H4   C7   C8   113.53  3.000
 HFH  F10  C7   C8   109.36  3.000
 HFH  H4   C7   C1   114.22  3.000
 HFH  C8   C7   C1   103.19  3.000
 HFH  F10  C7   C1   107.60  3.000
 HFH  H6   C8   H5   107.90  3.000
 HFH  H6   C8   C7   109.52  3.000
 HFH  H5   C8   C7   111.95  3.000
 HFH  H6   C8   N6   111.71  3.000
 HFH  H5   C8   N6   112.78  3.000
 HFH  C7   C8   N6   102.95  3.000
 HFH  O13  C11  C12  121.05  3.000
 HFH  O13  C11  N6   121.39  3.000
 HFH  C12  C11  N6   117.56  3.000
 HFH  H7   C12  N15  108.16  3.000
 HFH  H7   C12  C14  106.90  3.000
 HFH  N15  C12  C14  111.81  3.000
 HFH  H7   C12  C11  107.45  3.000
 HFH  C14  C12  C11  114.84  3.000
 HFH  N15  C12  C11  107.43  3.000
 HFH  H9   C14  H8   105.21  3.000
 HFH  H9   C14  C17  108.43  3.000
 HFH  H8   C14  C17  109.07  3.000
 HFH  H9   C14  C12  105.79  3.000
 HFH  H8   C14  C12  109.88  3.000
 HFH  C17  C14  C12  117.70  3.000
 HFH  H12  C19  H11  107.34  3.000
 HFH  H12  C19  H10  106.83  3.000
 HFH  H11  C19  H10  108.12  3.000
 HFH  H12  C19  C17  110.46  3.000
 HFH  H11  C19  C17  110.98  3.000
 HFH  H10  C19  C17  112.87  3.000
 HFH  C26  C21  C22  118.52  3.000
 HFH  C22  C21  C16  118.56  3.000
 HFH  C26  C21  C16  122.88  3.000
 HFH  H13  C22  C23  119.36  3.000
 HFH  H13  C22  C21  119.85  3.000
 HFH  C23  C22  C21  120.79  3.000
 HFH  C25  C24  C23  118.19  3.000
 HFH  C23  C24  C27  120.28  3.000
 HFH  C25  C24  C27  121.53  3.000
 HFH  N31  C27  C28  115.39  3.000
 HFH  C28  C27  C24  125.64  3.000
 HFH  N31  C27  C24  118.96  3.000
 HFH  N32  C30  N31  124.74  3.000
 HFH  N31  C30  S29  113.83  3.000
 HFH  N32  C30  S29  121.41  3.000
 HFH  H15  C33  H14  107.81  3.000
 HFH  H15  C33  N32  109.98  3.000
 HFH  H14  C33  N32  110.52  3.000
 HFH  H15  C33  C34  107.94  3.000
 HFH  H14  C33  C34  110.06  3.000
 HFH  N32  C33  C34  110.46  3.000
 HFH  H17  C34  H16  107.25  3.000
 HFH  H17  C34  N35  109.41  3.000
 HFH  H16  C34  N35  111.75  3.000
 HFH  H17  C34  C33  108.26  3.000
 HFH  H16  C34  C33  109.13  3.000
 HFH  N35  C34  C33  110.90  3.000
 HFH  H19  C4   H18  108.70  3.000
 HFH  H19  C4   O5   111.02  3.000
 HFH  H18  C4   O5   108.43  3.000
 HFH  H19  C4   C3   109.11  3.000
 HFH  H18  C4   C3   113.51  3.000
 HFH  O5   C4   C3   106.06  3.000
 HFH  H20  O9   C3   108.53  3.000
 HFH  H21  C17  C18  107.71  3.000
 HFH  H21  C17  C19  108.36  3.000
 HFH  C18  C17  C19  109.85  3.000
 HFH  H21  C17  C14  108.49  3.000
 HFH  C19  C17  C14  113.69  3.000
 HFH  C18  C17  C14  108.57  3.000
 HFH  H24  C18  H23  107.83  3.000
 HFH  H24  C18  H22  107.64  3.000
 HFH  H23  C18  H22  107.67  3.000
 HFH  H24  C18  C17  111.09  3.000
 HFH  H23  C18  C17  111.52  3.000
 HFH  H22  C18  C17  110.91  3.000
 HFH  H25  N15  C16  120.46  3.000
 HFH  H25  N15  C12  116.54  3.000
 HFH  C16  N15  C12  122.91  3.000
 HFH  H26  C23  C24  119.56  3.000
 HFH  H26  C23  C22  119.58  3.000
 HFH  C24  C23  C22  120.86  3.000
 HFH  H27  C25  C26  118.55  3.000
 HFH  H27  C25  C24  120.53  3.000
 HFH  C26  C25  C24  120.92  3.000
 HFH  H28  C26  C25  118.15  3.000
 HFH  H28  C26  C21  121.11  3.000
 HFH  C25  C26  C21  120.72  3.000
 HFH  H29  C28  S29  120.50  3.000
 HFH  H29  C28  C27  129.40  3.000
 HFH  S29  C28  C27  110.10  3.000
 HFH  C28  S29  C30   88.94  3.000
 HFH  C30  N31  C27  111.73  3.000
 HFH  C37  N32  C33  115.00  3.000
 HFH  C33  N32  C30  120.33  3.000
 HFH  C37  N32  C30  118.18  3.000
 HFH  C36  N35  C38  111.87  3.000
 HFH  C36  N35  C34  109.76  3.000
 HFH  C38  N35  C34  111.64  3.000
 HFH  H33  C38  H32  107.93  3.000
 HFH  H33  C38  H31  107.72  3.000
 HFH  H32  C38  H31  107.79  3.000
 HFH  H33  C38  N35  109.95  3.000
 HFH  H32  C38  N35  109.97  3.000
 HFH  H31  C38  N35  113.32  3.000
 HFH  H35  C36  H34  107.08  3.000
 HFH  H35  C36  C37  108.34  3.000
 HFH  H34  C36  C37  109.45  3.000
 HFH  H35  C36  N35  109.30  3.000
 HFH  H34  C36  N35  111.73  3.000
 HFH  C37  C36  N35  110.81  3.000
 HFH  H37  C37  H36  107.80  3.000
 HFH  H37  C37  C36  109.72  3.000
 HFH  H36  C37  C36  109.87  3.000
 HFH  H37  C37  N32  109.05  3.000
 HFH  H36  C37  N32  110.03  3.000
 HFH  C36  C37  N32  110.32  3.000
 HFH  O20  C16  N15  122.83  3.000
 HFH  N15  C16  C21  116.09  3.000
 HFH  O20  C16  C21  121.08  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
 HFH  CONST_01  C24  C25  C26  C21     0.00   0.0  0
 HFH  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 HFH  CONST_03  C27  C24  C23  C22   180.00   0.0  0
 HFH  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 HFH  CONST_05  C25  C26  C21  C22     0.00   0.0  0
 HFH  CONST_06  C30  N31  C27  C24   180.00   0.0  0
 HFH  CONST_07  S29  C28  C27  C24   180.00   0.0  0
 HFH  CONST_08  S29  C30  N31  C27     0.00   0.0  0
 HFH  CONST_09  C30  S29  C28  C27     0.00   0.0  0
 HFH  CONST_10  C26  C25  C24  C27   180.00   0.0  0
 HFH  CONST_11  C28  C27  N31  C30     0.00   0.0  0
 HFH  CONST_12  N31  C27  C24  C23     0.00   0.0  0
 HFH  CONST_13  C28  C27  C24  C23   180.00   0.0  0
 HFH  CONST_14  C26  C25  C24  C23     0.00   0.0  0
 HFH  CONST_15  C26  C21  C22  C23     0.00   0.0  0
 HFH  CONST_16  N31  C27  C24  C25   180.00   0.0  0
 HFH  CONST_17  C28  C27  C24  C25     0.00   0.0  0
 HFH  CONST_18  N31  C30  S29  C28     0.00   0.0  0
 HFH  CONST_19  N31  C27  C28  S29     0.00   0.0  0
 HFH  CONST_20  N32  C30  N31  C27   180.00   0.0  0
 HFH  CONST_21  N32  C30  S29  C28   180.00   0.0  0
 HFH  CONST_22  C25  C26  C21  C16   180.00   0.0  0
 HFH  CONST_23  C23  C22  C21  C16   180.00   0.0  0
 HFH  CONST_24  H27  C25  C26  C21   180.00   0.0  0
 HFH  CONST_25  H26  C23  C22  C21   180.00   0.0  0
 HFH  CONST_26  H28  C26  C21  C22   180.00   0.0  0
 HFH  CONST_27  H29  C28  C27  C24     0.00   0.0  0
 HFH  CONST_28  H13  C22  C23  C24   180.00   0.0  0
 HFH  CONST_29  C12  C11  N6   C2    180.00   0.0  0
 HFH  CONST_30  O13  C11  N6   C2      0.00   0.0  0
 HFH  CONST_31  C12  C11  N6   C8      0.00   0.0  0
 HFH  CONST_32  O13  C11  N6   C8    180.00   0.0  0
 HFH  CONST_33  C21  C16  N15  C12   180.00   0.0  0
 HFH  CONST_34  H25  N15  C16  C21     0.00   0.0  0
 HFH  CONST_35  O20  C16  N15  C12     0.00   0.0  0
 HFH  Var_01    C3   C4   O5   C1    -38.14  30.0  1
 HFH  Var_02    C7   C8   N6   C2     24.60  30.0  1
 HFH  Var_03    C36  C37  N32  C30   157.72  30.0  1
 HFH  Var_04    C34  C33  N32  C30  -158.56  30.0  1
 HFH  Var_05    C36  N35  C34  C33    60.53  30.0  1
 HFH  Var_06    N31  C30  N32  C33  -164.97  30.0  2
 HFH  Var_07    C37  C36  N35  C34   -60.75  30.0  1
 HFH  Var_08    N35  C36  C37  N32    54.71  30.0  1
 HFH  Var_09    N35  C34  C33  N32   -54.38  30.0  1
 HFH  Var_10    O20  C16  C21  C22    21.85  30.0  2
 HFH  Var_11    H31  C38  N35  C34   -60.41  30.0  3
 HFH  Var_12    C18  C17  C14  C12  -166.76  30.0  3
 HFH  Var_13    H22  C18  C17  C14   -62.89  30.0  3
 HFH  Var_14    H10  C19  C17  C14   -69.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HFH  chir_01  C1   C7   C2   O5   positiv
 HFH  chir_02  C2   N6   C3   C1   positiv
 HFH  chir_03  C3   O9   C2   C4   positiv
 HFH  chir_04  C7   F10  C1   C8   positiv
 HFH  chir_05  C12  N15  C14  C11  negativ

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
 HFH  plan-1  C24  0.020
 HFH  plan-1  C27  0.020
 HFH  plan-1  C30  0.020
 HFH  plan-1  C28  0.020
 HFH  plan-1  S29  0.020
 HFH  plan-1  N31  0.020
 HFH  plan-1  N32  0.020
 HFH  plan-1  H29  0.020
 HFH  plan-2  C21  0.020
 HFH  plan-2  C22  0.020
 HFH  plan-2  C24  0.020
 HFH  plan-2  C27  0.020
 HFH  plan-2  C23  0.020
 HFH  plan-2  C25  0.020
 HFH  plan-2  C26  0.020
 HFH  plan-2  H13  0.020
 HFH  plan-2  H26  0.020
 HFH  plan-2  H27  0.020
 HFH  plan-2  H28  0.020
 HFH  plan-2  C16  0.020
 HFH  plan-3  C2   0.020
 HFH  plan-3  N6   0.020
 HFH  plan-3  C8   0.020
 HFH  plan-3  C11  0.020
 HFH  plan-3  C12  0.020
 HFH  plan-3  O13  0.020
 HFH  plan-4  C12  0.020
 HFH  plan-4  C21  0.020
 HFH  plan-4  N15  0.020
 HFH  plan-4  O20  0.020
 HFH  plan-4  H25  0.020
 HFH  plan-4  C16  0.020

