# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 02:01:13 2020
#   Inital geometry file: a 212 line input string
#   Ligand name: N~1~,N~1~-dibutyl-N~3~-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-1H-indole-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(CCCC)C(=O)n1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3)c4ccccc14
#
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
 3HF  3HF  N~1~,N~1~-dibutyl-N~3~-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-1H-indole-1,3-dicarboxamide  ligand  90  44  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HF
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
 3HF  C1    C  CR16  0  -0.265    2.4020   4.5417  -1.4874
 3HF  C2    C  CR16  0  -0.261    5.2143   2.9071   2.3737
 3HF  C3    C  CR16  0  -0.226    2.3179   3.2078  -1.8603
 3HF  C4    C  CR16  0  -0.242    1.2702   5.1917  -1.0126
 3HF  C5    C  CR16  0  -0.276    6.1304   1.8562   2.2213
 3HF  C6    C  CR16  0  -0.227   -9.6145  -0.5461   0.7579
 3HF  C7    C  CR16  0  -0.352    3.8679   2.7245   2.1281
 3HF  C8    C  CR16  0  -0.317    1.1123   2.5289  -1.7530
 3HF  C9    C  CR16  0  -0.291    0.0701   4.5049  -0.8964
 3HF  C10   C  CR16  0  -0.334   -8.6364   0.4299   0.6686
 3HF  C11   C  CR16  0  -0.297    5.7209   0.6003   1.8167
 3HF  C12   C  CR16  0  -0.398   -9.3207  -1.8827   0.5145
 3HF  C13   C  CR16  0  -0.394   -7.0311  -1.2543   0.0798
 3HF  C14   C  CR15  0  -0.066    2.3534  -0.3799   0.9980
 3HF  C15   C  CR56  0   0.089    3.4240   1.4602   1.7280
 3HF  C16   C  CR5   0  -0.153    2.1429   0.9192   1.3619
 3HF  C17   C  CR6   0   0.145   -0.0249   3.1640  -1.2592
 3HF  C18   C  CR6   0   0.086   -7.3321   0.0779   0.3222
 3HF  C19   C  CR56  0   0.355    4.3614   0.4242   1.5753
 3HF  C20   C  CR6   0   0.402   -8.0174  -2.2377   0.1735
 3HF  C23   C  CH3   0  -0.660    2.9331  -7.3038  -0.8865
 3HF  C24   C  CH3   0  -0.667    5.3333   1.0315  -3.7120
 3HF  C25   C  CH3   0  -0.436   -8.5789  -4.5352  -0.0221
 3HF  C26   C  CH2   0  -0.543   -1.2998   2.4007  -1.0384
 3HF  C28   C  CH2   0  -0.428    4.0288  -6.2479  -0.9205
 3HF  C29   C  CH2   0  -0.437    4.3302  -0.0212  -3.2640
 3HF  C30   C  CH2   0  -0.413    3.5164  -4.8603  -0.5562
 3HF  C31   C  CH2   0  -0.420    4.7364  -0.6910  -1.9573
 3HF  C32   C  CH2   0  -0.312    4.6240  -3.8168  -0.5922
 3HF  C33   C  CH2   0  -0.315    3.6932  -1.6961  -1.4874
 3HF  C35   C  CH1   0  -0.087   -1.3691   1.8336   0.3938
 3HF  C36   C  CH1   0   0.038   -2.5796   0.9408   0.6458
 3HF  N37   N  NR5   0  -0.637    3.6812  -0.6850   1.1095
 3HF  N38   N  NH1   0  -0.662   -0.1558   1.1063   0.7039
 3HF  N40   N  NT    0  -0.452    4.1259  -2.4713  -0.3236
 3HF  O42   O  O     0  -0.461    4.8618  -2.4970   1.8291
 3HF  O43   O  OH1   0  -0.685   -2.4998  -0.1968  -0.1806
 3HF  O44   O  O2    0  -0.474   -7.6189  -3.5001  -0.0827
 3HF  H1    H  HCR6  0   0.247    3.3417   5.0726  -1.5697
 3HF  H2    H  HCR6  0   0.251    5.5734   3.8788   2.6866
 3HF  H3    H  HCR6  0   0.244    3.1943   2.6940  -2.2348
 3HF  H4    H  HCR6  0   0.248    1.3243   6.2349  -0.7278
 3HF  H5    H  HCR6  0   0.256    7.1793   2.0315   2.4211
 3HF  H6    H  HCR6  0   0.257  -10.6260  -0.2713   1.0283
 3HF  H7    H  HCR6  0   0.248    3.1695   3.5412   2.2353
 3HF  H8    H  HCR6  0   0.238    1.0560   1.4875  -2.0501
 3HF  H9    H  HCR6  0   0.240   -0.8062   5.0149  -0.5123
 3HF  H10   H  HCR6  0   0.246   -8.8822   1.4651   0.8708
 3HF  H11   H  HCR6  0   0.269    6.4346  -0.2032   1.6977
 3HF  H12   H  HCR6  0   0.277  -10.1074  -2.6198   0.5970
 3HF  H13   H  HCR6  0   0.256   -6.0203  -1.5423  -0.1826
 3HF  H14   H  HCR5  0   0.323    1.6444  -1.1430   0.7138
 3HF  H23   H  HCH3  0   0.218    2.1356  -7.0681  -1.5932
 3HF  H23A  H  HCH3  0   0.229    3.3220  -8.2895  -1.1433
 3HF  H23B  H  HCH3  0   0.218    2.4833  -7.3744   0.1054
 3HF  H24   H  HCH3  0   0.226    6.3225   0.5948  -3.8588
 3HF  H24A  H  HCH3  0   0.232    5.0320   1.4945  -4.6519
 3HF  H24B  H  HCH3  0   0.218    5.4343   1.8260  -2.9696
 3HF  H25   H  HCH3  0   0.259   -8.0579  -5.4565  -0.2709
 3HF  H25A  H  HCH3  0   0.227   -9.0105  -4.6357   0.9773
 3HF  H25B  H  HCH3  0   0.227   -9.3894  -4.3838  -0.7400
 3HF  H26   H  HCH2  0   0.257   -2.1554   3.0603  -1.1988
 3HF  H26A  H  HCH2  0   0.251   -1.3827   1.5836  -1.7587
 3HF  H27   H  HCH2  0   0.247   -6.1876   1.4234  -0.8710
 3HF  H27A  H  HCH2  0   0.221   -6.6142   2.0504   0.7071
 3HF  H28   H  HCH2  0   0.219    4.8324  -6.5311  -0.2340
 3HF  H28A  H  HCH2  0   0.219    4.4784  -6.2183  -1.9176
 3HF  H29   H  HCH2  0   0.218    3.3426   0.4375  -3.1481
 3HF  H29A  H  HCH2  0   0.228    4.2203  -0.7796  -4.0443
 3HF  H30   H  HCH2  0   0.224    2.7176  -4.5732  -1.2474
 3HF  H30A  H  HCH2  0   0.226    3.0717  -4.8795   0.4434
 3HF  H31   H  HCH2  0   0.232    5.6982  -1.1970  -2.0853
 3HF  H31A  H  HCH2  0   0.228    4.8837   0.0755  -1.1908
 3HF  H32   H  HCH2  0   0.261    5.4023  -4.0656   0.1268
 3HF  H32A  H  HCH2  0   0.252    5.0996  -3.8042  -1.5753
 3HF  H33   H  HCH2  0   0.258    2.7419  -1.1975  -1.3054
 3HF  H33A  H  HCH2  0   0.268    3.4968  -2.4193  -2.2793
 3HF  H34   H  HCH2  0   0.217   -3.9760   2.5305   1.0845
 3HF  H34A  H  HCH2  0   0.236   -3.9807   2.0129  -0.6021
 3HF  H35   H  HCH1  0   0.266   -1.4253   2.6679   1.0950
 3HF  H36   H  HCH1  0   0.212   -2.5304   0.6445   1.7064
 3HF  HN38  H  HNH1  0   0.390    0.0402   0.3115   0.1160
 3HF  HN39  H  HNH1  0   0.354   -5.0290   0.4452   1.6139
 3HF  HO43  H  HOH1  0   0.445   -3.4027  -0.5463  -0.2181
 3HF  C34   C  CH2   0  -0.296   -3.9097   1.6521   0.4278
 3HF  C21   C  C     0   0.516    0.8707   1.6577   1.3914
 3HF  N39   N  NH1   0  -0.621   -4.9762   0.6889   0.6311
 3HF  C22   C  C     0   0.674    4.2729  -1.9673   0.9085
 3HF  C27   C  CH2   0  -0.300   -6.2763   1.1447   0.1840
 3HF  O41   O  O     0  -0.482    0.7669   2.7034   2.0175

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
 3HF  C3   C1    aromatic  1.388  0.020  1.388
 3HF  C1   C4    aromatic  1.389  0.020  1.389
 3HF  C1   H1    single    0.930  0.020  1.080
 3HF  C7   C2    aromatic  1.381  0.020  1.381
 3HF  C2   C5    aromatic  1.402  0.020  1.402
 3HF  C2   H2    single    0.930  0.020  1.080
 3HF  C8   C3    aromatic  1.388  0.020  1.388
 3HF  C3   H3    single    0.930  0.020  1.080
 3HF  C9   C4    aromatic  1.388  0.020  1.388
 3HF  C4   H4    single    0.930  0.020  1.080
 3HF  C5   C11   aromatic  1.382  0.020  1.382
 3HF  C5   H5    single    0.930  0.020  1.080
 3HF  C12  C6    aromatic  1.390  0.020  1.390
 3HF  C6   C10   aromatic  1.385  0.020  1.385
 3HF  C6   H6    single    0.930  0.020  1.080
 3HF  C7   C15   aromatic  1.398  0.020  1.398
 3HF  C7   H7    single    0.930  0.020  1.080
 3HF  C8   C17   aromatic  1.393  0.020  1.393
 3HF  C8   H8    single    0.930  0.020  1.080
 3HF  C17  C9    aromatic  1.392  0.020  1.392
 3HF  C9   H9    single    0.930  0.020  1.080
 3HF  C10  C18   aromatic  1.395  0.020  1.395
 3HF  C10  H10   single    0.930  0.020  1.080
 3HF  C19  C11   aromatic  1.392  0.020  1.392
 3HF  C11  H11   single    0.930  0.020  1.080
 3HF  C12  C20   aromatic  1.393  0.020  1.393
 3HF  C12  H12   single    0.930  0.020  1.080
 3HF  C20  C13   aromatic  1.396  0.020  1.396
 3HF  C13  C18   aromatic  1.387  0.020  1.387
 3HF  C13  H13   single    0.930  0.020  1.080
 3HF  C16  C14   aromatic  1.365  0.020  1.365
 3HF  C14  N37   aromatic  1.367  0.020  1.367
 3HF  C14  H14   single    0.930  0.020  1.080
 3HF  C16  C15   aromatic  1.438  0.020  1.438
 3HF  C15  C19   aromatic  1.406  0.020  1.406
 3HF  C21  C16   single    1.471  0.020  1.471
 3HF  C26  C17   single    1.502  0.020  1.502
 3HF  C18  C27   single    1.507  0.020  1.507
 3HF  C19  N37   aromatic  1.382  0.020  1.382
 3HF  O44  C20   single    1.348  0.020  1.348
 3HF  O41  C21   double    1.223  0.020  1.223
 3HF  C21  N38   single    1.353  0.020  1.353
 3HF  N37  C22   single    1.426  0.020  1.426
 3HF  C22  N40   single    1.339  0.020  1.339
 3HF  C22  O42   double    1.214  0.020  1.214
 3HF  C28  C23   single    1.522  0.020  1.522
 3HF  C23  H23   single    0.970  0.020  1.090
 3HF  C23  H23A  single    0.970  0.020  1.090
 3HF  C23  H23B  single    0.970  0.020  1.090
 3HF  C29  C24   single    1.522  0.020  1.522
 3HF  C24  H24   single    0.970  0.020  1.090
 3HF  C24  H24A  single    0.970  0.020  1.090
 3HF  C24  H24B  single    0.970  0.020  1.090
 3HF  C25  O44   single    1.413  0.020  1.413
 3HF  C25  H25   single    0.970  0.020  1.090
 3HF  C25  H25A  single    0.970  0.020  1.090
 3HF  C25  H25B  single    0.970  0.020  1.090
 3HF  C35  C26   single    1.542  0.020  1.542
 3HF  C26  H26   single    0.970  0.020  1.090
 3HF  C26  H26A  single    0.970  0.020  1.090
 3HF  C27  N39   single    1.448  0.020  1.448
 3HF  C27  H27   single    0.970  0.020  1.090
 3HF  C27  H27A  single    0.970  0.020  1.090
 3HF  C28  C30   single    1.523  0.020  1.523
 3HF  C28  H28   single    0.970  0.020  1.090
 3HF  C28  H28A  single    0.970  0.020  1.090
 3HF  C29  C31   single    1.523  0.020  1.523
 3HF  C29  H29   single    0.970  0.020  1.090
 3HF  C29  H29A  single    0.970  0.020  1.090
 3HF  C32  C30   single    1.522  0.020  1.522
 3HF  C30  H30   single    0.970  0.020  1.090
 3HF  C30  H30A  single    0.970  0.020  1.090
 3HF  C31  C33   single    1.523  0.020  1.523
 3HF  C31  H31   single    0.970  0.020  1.090
 3HF  C31  H31A  single    0.970  0.020  1.090
 3HF  C32  N40   single    1.460  0.020  1.460
 3HF  C32  H32   single    0.970  0.020  1.090
 3HF  C32  H32A  single    0.970  0.020  1.090
 3HF  N40  C33   single    1.464  0.020  1.464
 3HF  C33  H33   single    0.970  0.020  1.090
 3HF  C33  H33A  single    0.970  0.020  1.090
 3HF  N39  C34   single    1.451  0.020  1.451
 3HF  C34  C36   single    1.524  0.020  1.524
 3HF  C34  H34   single    0.970  0.020  1.090
 3HF  C34  H34A  single    0.970  0.020  1.090
 3HF  C36  C35   single    1.525  0.020  1.525
 3HF  C35  N38   single    1.448  0.020  1.448
 3HF  C35  H35   single    0.970  0.020  1.090
 3HF  O43  C36   single    1.408  0.020  1.408
 3HF  C36  H36   single    0.970  0.020  1.090
 3HF  N38  HN38  single    0.890  0.020  1.040
 3HF  N39  HN39  single    0.890  0.020  1.040
 3HF  O43  HO43  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
 3HF  H1    C1   C4    120.26  3.000
 3HF  H1    C1   C3    120.25  3.000
 3HF  C4    C1   C3    119.49  3.000
 3HF  H2    C2   C7    119.59  3.000
 3HF  H2    C2   C5    119.18  3.000
 3HF  C7    C2   C5    121.24  3.000
 3HF  H3    C3   C8    119.86  3.000
 3HF  H3    C3   C1    120.00  3.000
 3HF  C8    C3   C1    120.15  3.000
 3HF  H4    C4   C9    119.87  3.000
 3HF  H4    C4   C1    120.01  3.000
 3HF  C9    C4   C1    120.12  3.000
 3HF  H5    C5   C11   119.26  3.000
 3HF  H5    C5   C2    119.45  3.000
 3HF  C11   C5   C2    121.29  3.000
 3HF  H6    C6   C12   119.04  3.000
 3HF  H6    C6   C10   119.82  3.000
 3HF  C12   C6   C10   121.14  3.000
 3HF  H7    C7   C15   120.45  3.000
 3HF  H7    C7   C2    120.86  3.000
 3HF  C15   C7   C2    118.68  3.000
 3HF  H8    C8   C17   119.51  3.000
 3HF  H8    C8   C3    119.58  3.000
 3HF  C17   C8   C3    120.90  3.000
 3HF  H9    C9   C17   119.35  3.000
 3HF  H9    C9   C4    119.73  3.000
 3HF  C17   C9   C4    120.92  3.000
 3HF  H10   C10  C18   119.99  3.000
 3HF  H10   C10  C6    120.09  3.000
 3HF  C18   C10  C6    119.92  3.000
 3HF  H11   C11  C19   122.11  3.000
 3HF  H11   C11  C5    120.80  3.000
 3HF  C19   C11  C5    117.08  3.000
 3HF  H12   C12  C20   121.71  3.000
 3HF  H12   C12  C6    119.23  3.000
 3HF  C20   C12  C6    119.05  3.000
 3HF  H13   C13  C20   119.23  3.000
 3HF  H13   C13  C18   120.00  3.000
 3HF  C20   C13  C18   120.77  3.000
 3HF  H14   C14  N37   120.10  3.000
 3HF  H14   C14  C16   129.89  3.000
 3HF  N37   C14  C16   109.90  3.000
 3HF  C19   C15  C16   106.81  3.000
 3HF  C19   C15  C7    119.07  3.000
 3HF  C16   C15  C7    134.09  3.000
 3HF  C21   C16  C15   125.19  3.000
 3HF  C21   C16  C14   128.04  3.000
 3HF  C15   C16  C14   106.77  3.000
 3HF  C26   C17  C9    120.60  3.000
 3HF  C26   C17  C8    120.88  3.000
 3HF  C9    C17  C8    118.41  3.000
 3HF  C27   C18  C13   120.78  3.000
 3HF  C27   C18  C10   119.95  3.000
 3HF  C13   C18  C10   119.25  3.000
 3HF  N37   C19  C15   107.46  3.000
 3HF  N37   C19  C11   129.84  3.000
 3HF  C15   C19  C11   122.64  3.000
 3HF  O44   C20  C13   115.97  3.000
 3HF  O44   C20  C12   124.17  3.000
 3HF  C13   C20  C12   119.86  3.000
 3HF  H23B  C23  H23A  107.61  3.000
 3HF  H23B  C23  H23   107.53  3.000
 3HF  H23A  C23  H23   107.66  3.000
 3HF  H23B  C23  C28   111.21  3.000
 3HF  H23A  C23  C28   111.42  3.000
 3HF  H23   C23  C28   111.21  3.000
 3HF  H24B  C24  H24A  107.62  3.000
 3HF  H24B  C24  H24   107.39  3.000
 3HF  H24A  C24  H24   107.73  3.000
 3HF  H24B  C24  C29   111.35  3.000
 3HF  H24A  C24  C29   111.43  3.000
 3HF  H24   C24  C29   111.12  3.000
 3HF  H25B  C25  H25A  108.68  3.000
 3HF  H25B  C25  H25   108.80  3.000
 3HF  H25A  C25  H25   108.69  3.000
 3HF  H25B  C25  O44   111.97  3.000
 3HF  H25A  C25  O44   112.01  3.000
 3HF  H25   C25  O44   106.58  3.000
 3HF  H26A  C26  H26   107.18  3.000
 3HF  H26A  C26  C35   109.51  3.000
 3HF  H26   C26  C35   108.86  3.000
 3HF  H26A  C26  C17   110.34  3.000
 3HF  H26   C26  C17   109.66  3.000
 3HF  C35   C26  C17   111.19  3.000
 3HF  H28A  C28  H28   106.08  3.000
 3HF  H28A  C28  C30   109.35  3.000
 3HF  H28   C28  C30   109.44  3.000
 3HF  H28A  C28  C23   109.57  3.000
 3HF  H28   C28  C23   109.58  3.000
 3HF  C30   C28  C23   112.61  3.000
 3HF  H29A  C29  H29   105.98  3.000
 3HF  H29A  C29  C31   109.50  3.000
 3HF  H29   C29  C31   109.51  3.000
 3HF  H29A  C29  C24   109.63  3.000
 3HF  H29   C29  C24   109.63  3.000
 3HF  C31   C29  C24   112.39  3.000
 3HF  H30A  C30  H30   106.55  3.000
 3HF  H30A  C30  C32   109.23  3.000
 3HF  H30   C30  C32   109.65  3.000
 3HF  H30A  C30  C28   109.82  3.000
 3HF  H30   C30  C28   109.47  3.000
 3HF  C32   C30  C28   111.97  3.000
 3HF  H31A  C31  H31   106.71  3.000
 3HF  H31A  C31  C33   109.78  3.000
 3HF  H31   C31  C33   109.45  3.000
 3HF  H31A  C31  C29   109.20  3.000
 3HF  H31   C31  C29   109.72  3.000
 3HF  C33   C31  C29   111.85  3.000
 3HF  H32A  C32  H32   106.61  3.000
 3HF  H32A  C32  N40   107.68  3.000
 3HF  H32   C32  N40   109.46  3.000
 3HF  H32A  C32  C30   110.25  3.000
 3HF  H32   C32  C30   110.36  3.000
 3HF  N40   C32  C30   112.29  3.000
 3HF  H33A  C33  H33   105.53  3.000
 3HF  H33A  C33  N40   106.23  3.000
 3HF  H33   C33  N40   111.57  3.000
 3HF  H33A  C33  C31   109.70  3.000
 3HF  H33   C33  C31   110.34  3.000
 3HF  N40   C33  C31   113.10  3.000
 3HF  H35   C35  N38   106.83  3.000
 3HF  H35   C35  C36   107.49  3.000
 3HF  N38   C35  C36   109.60  3.000
 3HF  H35   C35  C26   108.54  3.000
 3HF  N38   C35  C26   110.24  3.000
 3HF  C36   C35  C26   113.86  3.000
 3HF  H36   C36  O43   110.18  3.000
 3HF  H36   C36  C35   106.31  3.000
 3HF  O43   C36  C35   109.33  3.000
 3HF  H36   C36  C34   107.58  3.000
 3HF  O43   C36  C34   110.03  3.000
 3HF  C35   C36  C34   113.32  3.000
 3HF  C22   N37  C19   124.39  3.000
 3HF  C22   N37  C14   126.31  3.000
 3HF  C19   N37  C14   109.05  3.000
 3HF  HN38  N38  C35   115.72  3.000
 3HF  HN38  N38  C21   118.05  3.000
 3HF  C35   N38  C21   122.67  3.000
 3HF  C33   N40  C32   116.27  3.000
 3HF  C33   N40  C22   124.38  3.000
 3HF  C32   N40  C22   118.60  3.000
 3HF  HO43  O43  C36   105.15  3.000
 3HF  C25   O44  C20   118.48  3.000
 3HF  H34A  C34  H34   107.17  3.000
 3HF  H34A  C34  N39   107.65  3.000
 3HF  H34   C34  N39   113.73  3.000
 3HF  H34A  C34  C36   110.20  3.000
 3HF  H34   C34  C36   109.89  3.000
 3HF  N39   C34  C36   108.15  3.000
 3HF  O41   C21  N38   122.96  3.000
 3HF  N38   C21  C16   116.19  3.000
 3HF  O41   C21  C16   120.85  3.000
 3HF  HN39  N39  C34   109.49  3.000
 3HF  HN39  N39  C27   109.15  3.000
 3HF  C34   N39  C27   114.05  3.000
 3HF  O42   C22  N40   125.91  3.000
 3HF  O42   C22  N37   119.10  3.000
 3HF  N40   C22  N37   114.99  3.000
 3HF  H27A  C27  H27   105.88  3.000
 3HF  H27A  C27  N39   112.85  3.000
 3HF  H27   C27  N39   107.75  3.000
 3HF  H27A  C27  C18   108.92  3.000
 3HF  H27   C27  C18   108.98  3.000
 3HF  N39   C27  C18   112.19  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
 3HF  CONST_01  C17   C8   C3   C1      0.00   0.0  0
 3HF  CONST_02  C17   C9   C4   C1      0.00   0.0  0
 3HF  CONST_03  C16   C15  C7   C2    180.00   0.0  0
 3HF  CONST_04  C19   C15  C7   C2      0.00   0.0  0
 3HF  CONST_05  C19   C11  C5   C2      0.00   0.0  0
 3HF  CONST_06  C9    C4   C1   C3      0.00   0.0  0
 3HF  CONST_07  C9    C17  C8   C3      0.00   0.0  0
 3HF  CONST_08  C8    C3   C1   C4      0.00   0.0  0
 3HF  CONST_09  C8    C17  C9   C4      0.00   0.0  0
 3HF  CONST_10  C15   C7   C2   C5      0.00   0.0  0
 3HF  CONST_11  C15   C19  C11  C5      0.00   0.0  0
 3HF  CONST_12  N37   C19  C11  C5    180.00   0.0  0
 3HF  CONST_13  C13   C20  C12  C6      0.00   0.0  0
 3HF  CONST_14  C13   C18  C10  C6      0.00   0.0  0
 3HF  CONST_15  C11   C5   C2   C7      0.00   0.0  0
 3HF  CONST_16  C14   C16  C15  C7    180.00   0.0  0
 3HF  CONST_17  C11   C19  C15  C7      0.00   0.0  0
 3HF  CONST_18  N37   C19  C15  C7    180.00   0.0  0
 3HF  CONST_19  C20   C12  C6   C10     0.00   0.0  0
 3HF  CONST_20  C20   C13  C18  C10     0.00   0.0  0
 3HF  CONST_21  C16   C15  C19  C11   180.00   0.0  0
 3HF  CONST_22  C14   N37  C19  C11   180.00   0.0  0
 3HF  CONST_23  C18   C10  C6   C12     0.00   0.0  0
 3HF  CONST_24  C18   C13  C20  C12     0.00   0.0  0
 3HF  CONST_25  C19   C15  C16  C14     0.00   0.0  0
 3HF  CONST_26  C15   C19  N37  C14     0.00   0.0  0
 3HF  CONST_27  N37   C14  C16  C15     0.00   0.0  0
 3HF  CONST_28  C19   N37  C14  C16     0.00   0.0  0
 3HF  CONST_29  N37   C19  C15  C16     0.00   0.0  0
 3HF  CONST_30  C26   C17  C8   C3    180.00   0.0  0
 3HF  CONST_31  C26   C17  C9   C4    180.00   0.0  0
 3HF  CONST_32  O44   C20  C12  C6    180.00   0.0  0
 3HF  CONST_33  C27   C18  C10  C6    180.00   0.0  0
 3HF  CONST_34  C21   C16  C15  C7      0.00   0.0  0
 3HF  CONST_35  C22   N37  C19  C11     0.00   0.0  0
 3HF  CONST_36  C22   N37  C19  C15   180.00   0.0  0
 3HF  CONST_37  C22   N37  C14  C16   180.00   0.0  0
 3HF  CONST_38  O44   C20  C13  C18   180.00   0.0  0
 3HF  CONST_39  C21   C16  C15  C19   180.00   0.0  0
 3HF  CONST_40  C27   C18  C13  C20   180.00   0.0  0
 3HF  CONST_41  N37   C14  C16  C21   180.00   0.0  0
 3HF  CONST_42  H8    C8   C3   C1    180.00   0.0  0
 3HF  CONST_43  H9    C9   C4   C1    180.00   0.0  0
 3HF  CONST_44  H11   C11  C5   C2    180.00   0.0  0
 3HF  CONST_45  H4    C4   C1   C3    180.00   0.0  0
 3HF  CONST_46  H3    C3   C1   C4    180.00   0.0  0
 3HF  CONST_47  H7    C7   C2   C5    180.00   0.0  0
 3HF  CONST_48  H5    C5   C2   C7    180.00   0.0  0
 3HF  CONST_49  H1    C1   C3   C8    180.00   0.0  0
 3HF  CONST_50  H12   C12  C6   C10   180.00   0.0  0
 3HF  CONST_51  H13   C13  C18  C10   180.00   0.0  0
 3HF  CONST_52  H2    C2   C5   C11   180.00   0.0  0
 3HF  CONST_53  H10   C10  C6   C12   180.00   0.0  0
 3HF  CONST_54  H14   C14  C16  C15   180.00   0.0  0
 3HF  CONST_55  H6    C6   C10  C18   180.00   0.0  0
 3HF  CONST_60  C35   N38  C21  C16   180.00   0.0  0
 3HF  CONST_61  N37   C22  N40  C32   180.00   0.0  0
 3HF  CONST_62  N37   C22  N40  C33     0.00   0.0  0
 3HF  CONST_63  HN38  N38  C21  C16     0.00   0.0  0
 3HF  CONST_64  O42   C22  N40  C32     0.00   0.0  0
 3HF  CONST_65  O42   C22  N40  C33   180.00   0.0  0
 3HF  CONST_66  O41   C21  N38  C35     0.00   0.0  0
 3HF  Var_01    C35   C26  C17  C8     90.91  30.0  2
 3HF  Var_02    N39   C27  C18  C10   144.56  30.0  2
 3HF  Var_03    O41   C21  C16  C14   163.07  30.0  2
 3HF  Var_04    C34   N39  C27  C18   175.85  30.0  3
 3HF  Var_05    H25   C25  O44  C20   179.28  30.0  3
 3HF  Var_06    C30   C32  N40  C22    99.53  30.0  1
 3HF  Var_07    C31   C33  N40  C22    69.87  30.0  3
 3HF  Var_08    C32   C30  C28  C23   179.89  30.0  3
 3HF  Var_09    C33   C31  C29  C24   177.39  30.0  3
 3HF  Var_10    C36   C34  N39  C27  -167.58  30.0  3
 3HF  Var_11    N40   C32  C30  C28   176.53  30.0  1
 3HF  Var_12    N40   C33  C31  C29   173.10  30.0  3
 3HF  Var_13    H23   C23  C28  C30    60.27  30.0  3
 3HF  Var_14    H24   C24  C29  C31    59.37  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
 3HF  chir_01  C35  C26  C36  N38  negativ
 3HF  chir_02  C36  O43  C35  C34  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
 3HF  plan-1  C1    0.020
 3HF  plan-1  C3    0.020
 3HF  plan-1  C4    0.020
 3HF  plan-1  C8    0.020
 3HF  plan-1  C9    0.020
 3HF  plan-1  C17   0.020
 3HF  plan-1  C26   0.020
 3HF  plan-1  H1    0.020
 3HF  plan-1  H3    0.020
 3HF  plan-1  H4    0.020
 3HF  plan-1  H8    0.020
 3HF  plan-1  H9    0.020
 3HF  plan-2  C6    0.020
 3HF  plan-2  C10   0.020
 3HF  plan-2  C12   0.020
 3HF  plan-2  C13   0.020
 3HF  plan-2  C18   0.020
 3HF  plan-2  C20   0.020
 3HF  plan-2  O44   0.020
 3HF  plan-2  H6    0.020
 3HF  plan-2  H10   0.020
 3HF  plan-2  H12   0.020
 3HF  plan-2  H13   0.020
 3HF  plan-2  C27   0.020
 3HF  plan-3  C16   0.020
 3HF  plan-3  C35   0.020
 3HF  plan-3  N38   0.020
 3HF  plan-3  HN38  0.020
 3HF  plan-3  C21   0.020
 3HF  plan-3  O41   0.020
 3HF  plan-4  C2    0.020
 3HF  plan-4  C5    0.020
 3HF  plan-4  C7    0.020
 3HF  plan-4  C11   0.020
 3HF  plan-4  C14   0.020
 3HF  plan-4  C15   0.020
 3HF  plan-4  C16   0.020
 3HF  plan-4  C19   0.020
 3HF  plan-4  C32   0.020
 3HF  plan-4  C33   0.020
 3HF  plan-4  N37   0.020
 3HF  plan-4  N40   0.020
 3HF  plan-4  O42   0.020
 3HF  plan-4  H2    0.020
 3HF  plan-4  H5    0.020
 3HF  plan-4  H7    0.020
 3HF  plan-4  H11   0.020
 3HF  plan-4  H14   0.020
 3HF  plan-4  C21   0.020
 3HF  plan-4  C22   0.020

