# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 11:37:58 2021
#   Inital geometry file: a 196 line input string
#   Ligand name: N~2~-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4oc(cc4)C(O)=O)c(Cl)c3Cl
#
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
 FRH  FRH  N~2~-carbamimidoyl-N-{2-[4-(3-{4-[(5-carboxyfuran-2-yl)methoxy]-2,3-dichlorophenyl}-1-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-D-leucinamide  ligand  82  45  .  2021-08-09  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FRH
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
 FRH  O45   O   O     0  -0.491  32.8089   9.0676  -1.5680
 FRH  C26   C   C     0   0.561  31.7892   9.5563  -1.1013
 FRH  C25   C   CH1   0  -0.210  30.4688   9.5127  -1.8636
 FRH  C32   C   CH2   0  -0.412  30.4328  10.6802  -2.8700
 FRH  C36   C   CH1   0  -0.257  30.4347  12.0920  -2.2798
 FRH  C38   C   CH3   0  -0.662  29.2016  12.3594  -1.4201
 FRH  C37   C   CH3   0  -0.648  30.5222  13.1172  -3.4056
 FRH  N5    N   NH1   0  -0.630  30.3665   8.2383  -2.5267
 FRH  C17   C   C     0   0.525  29.2375   7.4930  -2.6879
 FRH  N4    N   NH2   0  -0.833  28.0609   8.1236  -2.3398
 FRH  N1    N   N     0  -0.725  29.3449   6.2785  -3.0926
 FRH  N2    N   NH1   0  -0.642  31.7536  10.2054   0.0664
 FRH  C28   C   CH2   0  -0.396  32.9400  10.5364   0.8065
 FRH  C14   C   C     0   0.543  32.6201  11.6830   1.7592
 FRH  O44   O   O     0  -0.498  31.4695  12.0939   1.8488
 FRH  N6    N   NT    0  -0.454  33.6417  12.1910   2.4660
 FRH  C22   C   CH2   0  -0.314  33.4352  13.2820   3.4055
 FRH  C15   C   CH2   0  -0.423  33.8923  12.8892   4.8030
 FRH  C19   C   CH1   0  -0.379  35.3510  12.4355   4.7887
 FRH  C27   C   CH2   0  -0.418  35.5142  11.2997   3.7710
 FRH  C29   C   CH2   0  -0.326  35.0181  11.7307   2.3977
 FRH  C23   C   CR5   0   0.511  35.8229  12.0371   6.1477
 FRH  C11   C   CR15  0  -0.585  35.1238  11.6232   7.2602
 FRH  C13   C   CR5   0   0.254  36.1076  11.3615   8.2323
 FRH  N7    N   N     0  -0.300  37.3162  11.5988   7.7447
 FRH  N3    N   NR5   0  -0.328  37.1291  12.0031   6.4944
 FRH  C34   C   CH3   0  -0.534  38.2676  12.3207   5.6642
 FRH  C24   C   CR6   0   0.125  35.9742  10.9786   9.6432
 FRH  C10   C   CR16  0  -0.299  36.8320  11.5483  10.5807
 FRH  C21   C   CR6   0  -0.094  35.0408  10.0561  10.1210
 FRH  CL8   CL  CL    0  -0.096  33.9771   9.2443   9.0359
 FRH  C16   C   CR6   0  -0.105  34.9690   9.7397  11.4731
 FRH  CL9   CL  CL    0  -0.074  33.8185   8.5993  12.0508
 FRH  C30   C   CR6   0   0.462  35.8384  10.3304  12.3961
 FRH  C33   C   CR16  0  -0.351  36.7776  11.2409  11.9275
 FRH  O43   O   O2    0  -0.459  35.6896   9.9385  13.6697
 FRH  C35   C   CH2   0  -0.329  36.5044  10.4839  14.7012
 FRH  C18   C   CR5   0   0.348  35.9385  11.7388  15.2573
 FRH  C39   C   CR15  0  -0.341  35.2174  11.9682  16.3884
 FRH  O42   O   O     0  -0.409  36.1023  12.8836  14.5746
 FRH  C31   C   CR5   0   0.235  35.4807  13.8608  15.2656
 FRH  C12   C   CR15  0  -0.295  34.9198  13.3533  16.3959
 FRH  C20   C   C     0   0.462  35.4915  15.2288  14.7571
 FRH  O40   O   OH1   0  -0.589  36.1467  15.3463  13.6142
 FRH  O41   O   O     0  -0.436  34.9505  16.1387  15.3387
 FRH  H25   H   HCH1  0   0.266  29.6450   9.6059  -1.1520
 FRH  H321  H   HCH2  0   0.232  29.5386  10.5622  -3.4929
 FRH  H322  H   HCH2  0   0.240  31.2851  10.5618  -3.5467
 FRH  H36   H   HCH1  0   0.226  31.3224  12.2130  -1.6497
 FRH  H381  H   HCH3  0   0.221  29.1089  11.6740  -0.5759
 FRH  H382  H   HCH3  0   0.236  29.2278  13.3688  -1.0072
 FRH  H383  H   HCH3  0   0.220  28.2882  12.2708  -2.0137
 FRH  H371  H   HCH3  0   0.216  29.6573  13.0403  -4.0682
 FRH  H372  H   HCH3  0   0.229  30.5478  14.1337  -3.0100
 FRH  H373  H   HCH3  0   0.228  31.4185  12.9725  -4.0108
 FRH  HN5   H   HNH1  0   0.381  31.2271   7.7880  -2.7934
 FRH  HN41  H   HNH2  0   0.385  27.9831   9.1073  -2.5471
 FRH  HN42  H   HNH2  0   0.390  27.2262   7.6296  -2.6119
 FRH  HN1   H   H     0   0.314  28.4314   5.8687  -3.2450
 FRH  HN2   H   HNH1  0   0.407  30.8901  10.6042   0.4055
 FRH  H281  H   HCH2  0   0.283  33.7363  10.8232   0.1161
 FRH  H282  H   HCH2  0   0.284  33.3076   9.6750   1.3738
 FRH  H221  H   HCH2  0   0.273  32.3856  13.5604   3.4101
 FRH  H222  H   HCH2  0   0.247  34.0046  14.1513   3.0596
 FRH  H151  H   HCH2  0   0.238  33.2538  12.0843   5.1781
 FRH  H152  H   HCH2  0   0.256  33.7660  13.7420   5.4724
 FRH  H19   H   HCH1  0   0.258  35.9584  13.2833   4.4448
 FRH  H271  H   HCH2  0   0.243  34.9514  10.4242   4.1072
 FRH  H272  H   HCH2  0   0.255  36.5596  10.9990   3.6806
 FRH  H291  H   HCH2  0   0.254  35.6411  12.5475   2.0185
 FRH  H292  H   HCH2  0   0.283  35.1211  10.9064   1.6984
 FRH  H11   H   HCR5  0   0.263  34.0546  11.5507   7.3602
 FRH  H341  H   HCH3  0   0.259  38.1437  13.2958   5.1965
 FRH  H342  H   HCH3  0   0.278  39.1507  12.3470   6.2946
 FRH  H343  H   HCH3  0   0.258  38.4110  11.5717   4.8862
 FRH  H10   H   HCR6  0   0.268  37.5628  12.2704  10.2439
 FRH  H33   H   HCR6  0   0.287  37.4674  11.7364  12.5940
 FRH  H351  H   HCH2  0   0.275  37.5391  10.6111  14.3728
 FRH  H352  H   HCH2  0   0.302  36.5055   9.7355  15.4916
 FRH  H39   H   HCR5  0   0.282  34.9366  11.2316  17.1234
 FRH  H12   H   HCR5  0   0.285  34.3642  13.9016  17.1387
 FRH  H40   H   HOH1  0   0.493  36.1289  16.2686  13.3175

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
 FRH  O45  C26   double    1.223  0.020  1.223
 FRH  C26  C25   single    1.525  0.020  1.525
 FRH  C26  N2    single    1.336  0.020  1.336
 FRH  C25  C32   single    1.542  0.020  1.542
 FRH  C25  N5    single    1.440  0.020  1.440
 FRH  C25  H25   single    0.970  0.020  1.090
 FRH  C32  C36   single    1.530  0.020  1.530
 FRH  C32  H321  single    0.970  0.020  1.090
 FRH  C32  H322  single    0.970  0.020  1.090
 FRH  C36  C38   single    1.527  0.020  1.527
 FRH  C36  C37   single    1.525  0.020  1.525
 FRH  C36  H36   single    0.970  0.020  1.090
 FRH  C38  H381  single    0.970  0.020  1.090
 FRH  C38  H382  single    0.970  0.020  1.090
 FRH  C38  H383  single    0.970  0.020  1.090
 FRH  C37  H371  single    0.970  0.020  1.090
 FRH  C37  H372  single    0.970  0.020  1.090
 FRH  C37  H373  single    0.970  0.020  1.090
 FRH  N5   C17   single    1.362  0.020  1.362
 FRH  N5   HN5   single    0.860  0.020  1.020
 FRH  C17  N4    single    1.380  0.020  1.380
 FRH  C17  N1    double    1.285  0.020  1.285
 FRH  N4   HN41  single    0.890  0.020  1.040
 FRH  N4   HN42  single    0.890  0.020  1.040
 FRH  N1   HN1   single    0.890  0.020  1.040
 FRH  N2   C28   single    1.437  0.020  1.437
 FRH  N2   HN2   single    0.860  0.020  1.020
 FRH  C28  C14   single    1.525  0.020  1.525
 FRH  C28  H281  single    0.970  0.020  1.090
 FRH  C28  H282  single    0.970  0.020  1.090
 FRH  C14  O44   double    1.225  0.020  1.225
 FRH  C14  N6    single    1.342  0.020  1.342
 FRH  N6   C22   single    1.455  0.020  1.455
 FRH  N6   C29   single    1.453  0.020  1.453
 FRH  C22  C15   single    1.522  0.020  1.522
 FRH  C22  H221  single    0.970  0.020  1.090
 FRH  C22  H222  single    0.970  0.020  1.090
 FRH  C15  C19   single    1.528  0.020  1.528
 FRH  C15  H151  single    0.970  0.020  1.090
 FRH  C15  H152  single    0.970  0.020  1.090
 FRH  C19  C27   single    1.534  0.020  1.534
 FRH  C19  C23   single    1.493  0.020  1.493
 FRH  C19  H19   single    0.970  0.020  1.090
 FRH  C27  C29   single    1.522  0.020  1.522
 FRH  C27  H271  single    0.970  0.020  1.090
 FRH  C27  H272  single    0.970  0.020  1.090
 FRH  C29  H291  single    0.970  0.020  1.090
 FRH  C29  H292  single    0.970  0.020  1.090
 FRH  C23  C11   aromatic  1.378  0.020  1.378
 FRH  C23  N3    aromatic  1.352  0.020  1.352
 FRH  C11  C13   aromatic  1.408  0.020  1.408
 FRH  C11  H11   single    0.930  0.020  1.080
 FRH  C13  N7    aromatic  1.325  0.020  1.325
 FRH  C13  C24   single    1.468  0.020  1.468
 FRH  N7   N3    aromatic  1.327  0.020  1.327
 FRH  N3   C34   single    1.444  0.020  1.444
 FRH  C34  H341  single    0.970  0.020  1.090
 FRH  C34  H342  single    0.970  0.020  1.090
 FRH  C34  H343  single    0.970  0.020  1.090
 FRH  C24  C10   aromatic  1.393  0.020  1.393
 FRH  C24  C21   aromatic  1.397  0.020  1.397
 FRH  C10  C33   aromatic  1.382  0.020  1.382
 FRH  C10  H10   single    0.930  0.020  1.080
 FRH  C21  CL8   single    1.723  0.020  1.723
 FRH  C21  C16   aromatic  1.390  0.020  1.390
 FRH  C16  CL9   single    1.720  0.020  1.720
 FRH  C16  C30   aromatic  1.399  0.020  1.399
 FRH  C30  C33   aromatic  1.390  0.020  1.390
 FRH  C30  O43   single    1.341  0.020  1.341
 FRH  C33  H33   single    0.930  0.020  1.080
 FRH  O43  C35   single    1.423  0.020  1.423
 FRH  C35  C18   single    1.485  0.020  1.485
 FRH  C35  H351  single    0.970  0.020  1.090
 FRH  C35  H352  single    0.970  0.020  1.090
 FRH  C18  C39   aromatic  1.361  0.020  1.361
 FRH  C18  O42   aromatic  1.343  0.020  1.343
 FRH  C39  C12   aromatic  1.417  0.020  1.417
 FRH  C39  H39   single    0.930  0.020  1.080
 FRH  O42  C31   aromatic  1.349  0.020  1.349
 FRH  C31  C12   aromatic  1.360  0.020  1.360
 FRH  C31  C20   single    1.459  0.020  1.459
 FRH  C12  H12   single    0.930  0.020  1.080
 FRH  C20  O40   single    1.323  0.020  1.323
 FRH  C20  O41   double    1.208  0.020  1.208
 FRH  O40  H40   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
 FRH  N2    C26  C25   115.31  3.000
 FRH  N2    C26  O45   123.34  3.000
 FRH  C25   C26  O45   121.30  3.000
 FRH  H25   C25  N5    108.77  3.000
 FRH  H25   C25  C32   110.06  3.000
 FRH  N5    C25  C32   111.59  3.000
 FRH  H25   C25  C26   108.95  3.000
 FRH  N5    C25  C26   108.47  3.000
 FRH  C32   C25  C26   108.95  3.000
 FRH  H322  C32  H321  105.79  3.000
 FRH  H322  C32  C36   109.71  3.000
 FRH  H321  C32  C36   108.64  3.000
 FRH  H322  C32  C25   107.66  3.000
 FRH  H321  C32  C25   107.96  3.000
 FRH  C36   C32  C25   116.55  3.000
 FRH  H36   C36  C37   107.69  3.000
 FRH  H36   C36  C38   108.14  3.000
 FRH  C37   C36  C38   110.13  3.000
 FRH  H36   C36  C32   108.95  3.000
 FRH  C37   C36  C32   109.61  3.000
 FRH  C38   C36  C32   112.20  3.000
 FRH  H383  C38  H382  107.50  3.000
 FRH  H383  C38  H381  107.35  3.000
 FRH  H382  C38  H381  106.88  3.000
 FRH  H383  C38  C36   110.79  3.000
 FRH  H382  C38  C36   110.85  3.000
 FRH  H381  C38  C36   113.21  3.000
 FRH  H373  C37  H372  107.78  3.000
 FRH  H373  C37  H371  107.74  3.000
 FRH  H372  C37  H371  107.71  3.000
 FRH  H373  C37  C36   111.55  3.000
 FRH  H372  C37  C36   111.10  3.000
 FRH  H371  C37  C36   110.79  3.000
 FRH  HN5   N5   C17   115.60  3.000
 FRH  HN5   N5   C25   117.19  3.000
 FRH  C17   N5   C25   126.68  3.000
 FRH  N1    C17  N4    125.66  3.000
 FRH  N1    C17  N5    119.02  3.000
 FRH  N4    C17  N5    115.27  3.000
 FRH  HN42  N4   HN41  111.03  3.000
 FRH  HN42  N4   C17   114.48  3.000
 FRH  HN41  N4   C17   117.38  3.000
 FRH  HN1   N1   C17   110.76  3.000
 FRH  HN2   N2   C28   116.24  3.000
 FRH  HN2   N2   C26   120.53  3.000
 FRH  C28   N2   C26   122.68  3.000
 FRH  H282  C28  H281  106.81  3.000
 FRH  H282  C28  C14   109.78  3.000
 FRH  H281  C28  C14   110.52  3.000
 FRH  H282  C28  N2    111.27  3.000
 FRH  H281  C28  N2    109.69  3.000
 FRH  C14   C28  N2    108.78  3.000
 FRH  N6    C14  O44   123.33  3.000
 FRH  N6    C14  C28   117.00  3.000
 FRH  O44   C14  C28   119.67  3.000
 FRH  C29   N6   C22   113.73  3.000
 FRH  C29   N6   C14   125.20  3.000
 FRH  C22   N6   C14   121.06  3.000
 FRH  H222  C22  H221  107.48  3.000
 FRH  H222  C22  C15   109.80  3.000
 FRH  H221  C22  C15   110.65  3.000
 FRH  H222  C22  N6    108.51  3.000
 FRH  H221  C22  N6    109.40  3.000
 FRH  C15   C22  N6    110.91  3.000
 FRH  H152  C15  H151  107.29  3.000
 FRH  H152  C15  C19   110.39  3.000
 FRH  H151  C15  C19   110.00  3.000
 FRH  H152  C15  C22   109.07  3.000
 FRH  H151  C15  C22   109.24  3.000
 FRH  C19   C15  C22   110.78  3.000
 FRH  H19   C19  C23   108.44  3.000
 FRH  H19   C19  C27   107.76  3.000
 FRH  C23   C19  C27   111.89  3.000
 FRH  H19   C19  C15   107.56  3.000
 FRH  C23   C19  C15   111.87  3.000
 FRH  C27   C19  C15   109.13  3.000
 FRH  H272  C27  H271  107.32  3.000
 FRH  H272  C27  C29   108.38  3.000
 FRH  H271  C27  C29   109.64  3.000
 FRH  H272  C27  C19   111.16  3.000
 FRH  H271  C27  C19   109.52  3.000
 FRH  C29   C27  C19   110.75  3.000
 FRH  H292  C29  H291  106.82  3.000
 FRH  H292  C29  C27   109.58  3.000
 FRH  H291  C29  C27   109.76  3.000
 FRH  H292  C29  N6    111.14  3.000
 FRH  H291  C29  N6    108.59  3.000
 FRH  C27   C29  N6    110.85  3.000
 FRH  N3    C23  C11   106.00  3.000
 FRH  N3    C23  C19   123.07  3.000
 FRH  C11   C23  C19   130.92  3.000
 FRH  H11   C11  C13   128.14  3.000
 FRH  H11   C11  C23   126.82  3.000
 FRH  C13   C11  C23   105.01  3.000
 FRH  C24   C13  N7    118.91  3.000
 FRH  C24   C13  C11   130.45  3.000
 FRH  N7    C13  C11   110.50  3.000
 FRH  N3    N7   C13   105.83  3.000
 FRH  C34   N3   N7    119.82  3.000
 FRH  C34   N3   C23   127.49  3.000
 FRH  N7    N3   C23   112.67  3.000
 FRH  H343  C34  H342  108.93  3.000
 FRH  H343  C34  H341  108.90  3.000
 FRH  H342  C34  H341  108.69  3.000
 FRH  H343  C34  N3    111.29  3.000
 FRH  H342  C34  N3    108.23  3.000
 FRH  H341  C34  N3    110.74  3.000
 FRH  C21   C24  C10   116.84  3.000
 FRH  C21   C24  C13   124.18  3.000
 FRH  C10   C24  C13   118.97  3.000
 FRH  H10   C10  C33   118.59  3.000
 FRH  H10   C10  C24   118.68  3.000
 FRH  C33   C10  C24   122.72  3.000
 FRH  C16   C21  CL8   118.26  3.000
 FRH  C16   C21  C24   121.16  3.000
 FRH  CL8   C21  C24   120.56  3.000
 FRH  C30   C16  CL9   118.30  3.000
 FRH  C30   C16  C21   120.90  3.000
 FRH  CL9   C16  C21   120.80  3.000
 FRH  O43   C30  C33   125.93  3.000
 FRH  O43   C30  C16   115.75  3.000
 FRH  C33   C30  C16   118.31  3.000
 FRH  H33   C33  C30   121.63  3.000
 FRH  H33   C33  C10   118.30  3.000
 FRH  C30   C33  C10   120.06  3.000
 FRH  C35   O43  C30   120.86  3.000
 FRH  H352  C35  H351  107.29  3.000
 FRH  H352  C35  C18   108.03  3.000
 FRH  H351  C35  C18   112.03  3.000
 FRH  H352  C35  O43   105.27  3.000
 FRH  H351  C35  O43   111.64  3.000
 FRH  C18   C35  O43   112.16  3.000
 FRH  O42   C18  C39   110.09  3.000
 FRH  O42   C18  C35   118.92  3.000
 FRH  C39   C18  C35   130.98  3.000
 FRH  H39   C39  C12   127.58  3.000
 FRH  H39   C39  C18   126.14  3.000
 FRH  C12   C39  C18   106.29  3.000
 FRH  C31   O42  C18   107.51  3.000
 FRH  C20   C31  C12   129.97  3.000
 FRH  C20   C31  O42   119.82  3.000
 FRH  C12   C31  O42   110.22  3.000
 FRH  H12   C12  C31   126.56  3.000
 FRH  H12   C12  C39   127.55  3.000
 FRH  C31   C12  C39   105.89  3.000
 FRH  O41   C20  O40   124.82  3.000
 FRH  O41   C20  C31   122.35  3.000
 FRH  O40   C20  C31   112.83  3.000
 FRH  H40   O40  C20   109.88  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
 FRH  CONST_01  N7    C13  C11  C23     0.00   0.0  0
 FRH  CONST_02  C24   C13  C11  C23   180.00   0.0  0
 FRH  CONST_03  C13   N7   N3   C23     0.00   0.0  0
 FRH  CONST_04  N7    N3   C23  C11     0.00   0.0  0
 FRH  CONST_05  N3    N7   C13  C11     0.00   0.0  0
 FRH  CONST_08  N3    C23  C11  C13     0.00   0.0  0
 FRH  CONST_09  C33   C10  C24  C13   180.00   0.0  0
 FRH  CONST_10  C16   C21  C24  C13   180.00   0.0  0
 FRH  CONST_13  C24   C13  N7   N3    180.00   0.0  0
 FRH  CONST_14  C30   C33  C10  C24     0.00   0.0  0
 FRH  CONST_15  C30   C16  C21  C24     0.00   0.0  0
 FRH  CONST_16  C16   C21  C24  C10     0.00   0.0  0
 FRH  CONST_17  C16   C30  C33  C10     0.00   0.0  0
 FRH  CONST_18  C33   C10  C24  C21     0.00   0.0  0
 FRH  CONST_19  C33   C30  C16  C21     0.00   0.0  0
 FRH  CONST_20  C31   C12  C39  C18     0.00   0.0  0
 FRH  CONST_21  C12   C31  O42  C18     0.00   0.0  0
 FRH  CONST_22  C31   O42  C18  C39     0.00   0.0  0
 FRH  CONST_23  O42   C31  C12  C39     0.00   0.0  0
 FRH  CONST_24  C12   C39  C18  O42     0.00   0.0  0
 FRH  CONST_25  C13   C11  C23  C19   180.00   0.0  0
 FRH  CONST_26  N7    N3   C23  C19   180.00   0.0  0
 FRH  CONST_27  C34   N3   C23  C19     0.00   0.0  0
 FRH  CONST_28  C34   N3   C23  C11   180.00   0.0  0
 FRH  CONST_29  C34   N3   N7   C13   180.00   0.0  0
 FRH  CONST_30  CL8   C21  C24  C13     0.00   0.0  0
 FRH  CONST_31  CL9   C16  C21  C24   180.00   0.0  0
 FRH  CONST_32  CL8   C21  C24  C10   180.00   0.0  0
 FRH  CONST_33  O43   C30  C33  C10   180.00   0.0  0
 FRH  CONST_34  O43   C30  C16  C21   180.00   0.0  0
 FRH  CONST_35  C30   C16  C21  CL8   180.00   0.0  0
 FRH  CONST_36  C33   C30  C16  CL9   180.00   0.0  0
 FRH  CONST_37  C12   C39  C18  C35   180.00   0.0  0
 FRH  CONST_38  C31   O42  C18  C35   180.00   0.0  0
 FRH  CONST_39  C20   C31  O42  C18   180.00   0.0  0
 FRH  CONST_40  C20   C31  C12  C39   180.00   0.0  0
 FRH  CONST_41  H11   C11  C23  C19     0.00   0.0  0
 FRH  CONST_42  H10   C10  C24  C13     0.00   0.0  0
 FRH  CONST_43  H33   C33  C10  C24   180.00   0.0  0
 FRH  CONST_44  H12   C12  C39  C18   180.00   0.0  0
 FRH  CONST_45  H39   C39  C18  O42   180.00   0.0  0
 FRH  CONST_46  C22   N6   C14  C28   180.00   0.0  0
 FRH  CONST_47  C29   N6   C14  C28     0.00   0.0  0
 FRH  CONST_48  C22   N6   C14  O44     0.00   0.0  0
 FRH  CONST_49  C29   N6   C14  O44   180.00   0.0  0
 FRH  CONST_50  H40   O40  C20  C31   180.00   0.0  0
 FRH  CONST_51  C28   N2   C26  O45     0.00   0.0  0
 FRH  CONST_52  C28   N2   C26  C25   180.00   0.0  0
 FRH  CONST_53  N4    C17  N5   C25     0.00   0.0  0
 FRH  CONST_54  N1    C17  N5   C25   180.00   0.0  0
 FRH  CONST_55  HN2   N2   C26  O45   180.00   0.0  0
 FRH  CONST_57  HN42  N4   C17  N5    180.00   0.0  0
 FRH  CONST_58  HN1   N1   C17  N5    180.00   0.0  0
 FRH  CONST_59  HN5   N5   C17  N4    180.00   0.0  0
 FRH  Var_01    C19   C15  C22  N6     55.79  30.0  1
 FRH  Var_02    C19   C27  C29  N6    -55.68  30.0  1
 FRH  Var_03    C27   C29  N6   C22    56.88  30.0  1
 FRH  Var_04    C29   N6   C22  C15   -56.91  30.0  1
 FRH  Var_05    C18   C35  O43  C30    86.94  30.0  3
 FRH  Var_06    C39   C18  C35  O43    99.57  30.0  2
 FRH  Var_07    O40   C20  C31  O42     0.08  30.0  2
 FRH  Var_08    H341  C34  N3   C23    51.85  30.0  2
 FRH  Var_09    N6    C14  C28  N2   -175.31  30.0  3
 FRH  Var_10    C14   C28  N2   C26   158.80  30.0  3
 FRH  Var_11    C38   C36  C32  C25   -62.31  30.0  3
 FRH  Var_12    H381  C38  C36  C32    59.63  30.0  3
 FRH  Var_13    H371  C37  C36  C32    61.58  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
 FRH  chir_01  C25  C26  C32  N5   negativ
 FRH  chir_02  C19  C15  C27  C23  positiv

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
 FRH  plan-1  C19   0.020
 FRH  plan-1  C23   0.020
 FRH  plan-1  C11   0.020
 FRH  plan-1  C13   0.020
 FRH  plan-1  N7    0.020
 FRH  plan-1  N3    0.020
 FRH  plan-1  C34   0.020
 FRH  plan-1  C24   0.020
 FRH  plan-1  H11   0.020
 FRH  plan-2  C35   0.020
 FRH  plan-2  C18   0.020
 FRH  plan-2  C39   0.020
 FRH  plan-2  O42   0.020
 FRH  plan-2  C31   0.020
 FRH  plan-2  C12   0.020
 FRH  plan-2  C20   0.020
 FRH  plan-2  H39   0.020
 FRH  plan-2  H12   0.020
 FRH  plan-3  C13   0.020
 FRH  plan-3  C24   0.020
 FRH  plan-3  C10   0.020
 FRH  plan-3  C21   0.020
 FRH  plan-3  CL8   0.020
 FRH  plan-3  C16   0.020
 FRH  plan-3  CL9   0.020
 FRH  plan-3  C30   0.020
 FRH  plan-3  C33   0.020
 FRH  plan-3  O43   0.020
 FRH  plan-3  H10   0.020
 FRH  plan-3  H33   0.020
 FRH  plan-4  C28   0.020
 FRH  plan-4  C14   0.020
 FRH  plan-4  O44   0.020
 FRH  plan-4  N6    0.020
 FRH  plan-4  C22   0.020
 FRH  plan-4  C29   0.020
 FRH  plan-5  O45   0.020
 FRH  plan-5  C26   0.020
 FRH  plan-5  C25   0.020
 FRH  plan-5  N2    0.020
 FRH  plan-5  C28   0.020
 FRH  plan-5  HN2   0.020
 FRH  plan-6  C25   0.020
 FRH  plan-6  N5    0.020
 FRH  plan-6  C17   0.020
 FRH  plan-6  N4    0.020
 FRH  plan-6  N1    0.020
 FRH  plan-6  HN5   0.020
 FRH  plan-6  HN41  0.020
 FRH  plan-6  HN42  0.020
 FRH  plan-6  HN1   0.020
 FRH  plan-7  C31   0.020
 FRH  plan-7  C20   0.020
 FRH  plan-7  O40   0.020
 FRH  plan-7  O41   0.020
 FRH  plan-7  H40   0.020

