# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 17:55:45 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(C=O)/C=C/[C@@H](C)[C@@H](OC)[C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@H](OC(=O)CCCN)C(C)C)OC)OC(=O)[C@H]1CCCO1
#
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
 TFJ  TFJ  '(1E,3R,4R,5S,6R,9S,10S,12S)-12-[(4-aminobutanoyl)oxy]-1-[ethyl(formyl)amino]-4,10-dimethoxy-3,5,9,13-tetramethyltetradec-1-en-6-yl (2R)-oxolane-2-carboxylate'  ligand  100  42  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFJ
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
 TFJ  N1   N  NT    0  -0.456   -0.4702  14.3090  23.4645
 TFJ  C4   C  CH1   0  -0.316   -3.7311  15.9020  24.6267
 TFJ  C5   C  CH2   0  -0.332   -0.4934  14.3420  22.0102
 TFJ  C6   C  CH3   0  -0.663   -1.2973  13.1959  21.4159
 TFJ  C7   C  CH1   0   0.083   -5.0925  15.3060  24.2188
 TFJ  C8   C  CH1   0  -0.270   -5.0895  13.7698  24.2088
 TFJ  C10  C  CH3   0  -0.414   -6.4820  16.7044  22.8682
 TFJ  C15  C  CH1   0  -0.066   -9.3579  13.3779  26.1612
 TFJ  C17  C  CH2   0  -0.480  -10.2288  11.2407  26.8813
 TFJ  C20  C  CH1   0  -0.244   -7.6074   9.7026  22.4846
 TFJ  C21  C  CH1   0   0.072   -8.7525   8.7808  22.9367
 TFJ  C22  C  CH3   0  -0.668   -7.4725   9.7409  20.9656
 TFJ  C24  C  CH1   0   0.038  -11.2873   8.4687  23.1009
 TFJ  C1   C  C1    0   0.253    0.5453  13.6857  24.1119
 TFJ  C11  C  CH3   0  -0.687   -4.5837  13.1935  25.5308
 TFJ  C12  C  CH1   0   0.014   -6.4573  13.2053  23.8135
 TFJ  C16  C  CH2   0  -0.521  -10.4581  12.3313  25.8335
 TFJ  C18  C  CH2   0  -0.181   -8.7739  11.4569  27.2638
 TFJ  C2   C  C1    0  -0.004   -1.5414  14.8073  24.2070
 TFJ  C23  C  CH2   0  -0.497  -10.1332   9.2887  22.5351
 TFJ  C25  C  CH1   0  -0.245  -12.6615   8.9161  22.6002
 TFJ  C27  C  CH3   0  -0.662  -12.8693   8.7180  21.1010
 TFJ  C29  C  CH2   0  -0.589  -10.5748   4.8306  23.0516
 TFJ  C3   C  C1    0  -0.275   -2.6327  15.4046  23.7333
 TFJ  C30  C  CH2   0  -0.430  -10.1093   3.8040  24.0711
 TFJ  C31  C  CH2   0  -0.270   -9.6901   2.5042  23.4025
 TFJ  C9   C  CH3   0  -0.655   -3.7629  17.4316  24.6408
 TFJ  N2   N  NH2   0  -0.797   -9.2448   1.5353  24.3925
 TFJ  O1   O  O     0  -0.460    1.4940  13.1531  23.5735
 TFJ  O2   O  O2    0  -0.499   -5.4467  15.7535  22.9236
 TFJ  O3   O  O2    0  -0.454   -7.3070  13.2308  24.9822
 TFJ  O5   O  O2    0  -0.480   -8.5987  12.8626  27.2213
 TFJ  O6   O  O2    0  -0.492   -8.7544   8.6148  24.3414
 TFJ  O7   O  O2    0  -0.478  -11.0670   7.0932  22.7379
 TFJ  O8   O  O     0  -0.449  -11.1990   6.3122  24.8385
 TFJ  H4   H  HCH1  0   0.246   -3.5311  15.5728  25.6507
 TFJ  H6   H  HCH2  0   0.266    0.5350  14.3067  21.6571
 TFJ  H5   H  HCH2  0   0.254   -0.8988  15.3041  21.6973
 TFJ  H8   H  HCH3  0   0.237   -1.3168  13.2797  20.3295
 TFJ  H7   H  HCH3  0   0.233   -0.8528  12.2340  21.6705
 TFJ  H9   H  HCH3  0   0.238   -2.3282  13.2008  21.7707
 TFJ  H10  H  HCH1  0   0.217   -5.8359  15.6484  24.9552
 TFJ  H11  H  HCH1  0   0.248   -4.4002  13.4565  23.4149
 TFJ  H17  H  HCH3  0   0.227   -6.6715  16.9224  21.8170
 TFJ  H15  H  HCH3  0   0.210   -7.4097  16.3279  23.3112
 TFJ  H16  H  HCH3  0   0.210   -6.2232  17.6429  23.3676
 TFJ  H23  H  HCH2  0   0.228   -5.7844  11.1558  23.9886
 TFJ  H22  H  HCH2  0   0.236   -5.8123  11.8070  22.3649
 TFJ  H24  H  HCH1  0   0.277   -9.8022  14.3254  26.4816
 TFJ  H28  H  HCH2  0   0.242  -10.8762  11.3882  27.7467
 TFJ  H27  H  HCH2  0   0.249  -10.4138  10.2407  26.4897
 TFJ  H33  H  HCH1  0   0.231   -6.6850   9.2496  22.8688
 TFJ  H34  H  HCH1  0   0.211   -8.5874   7.8017  22.4600
 TFJ  H36  H  HCH3  0   0.235   -6.5746  10.2856  20.6697
 TFJ  H35  H  HCH3  0   0.228   -7.3953   8.7365  20.5448
 TFJ  H37  H  HCH3  0   0.221   -8.3223  10.2377  20.4945
 TFJ  H40  H  HCH1  0   0.252  -11.2799   8.5567  24.1882
 TFJ  H44  H  HCH3  0   0.227  -13.6698   8.3946  24.4605
 TFJ  H43  H  HCH3  0   0.231  -14.7521   8.6621  23.0969
 TFJ  H42  H  HCH3  0   0.220  -13.8265   7.1721  23.1959
 TFJ  H1   H  H     0   0.205    0.4273  13.7128  25.2057
 TFJ  H19  H  HCH3  0   0.240   -4.7538  12.1188  25.5962
 TFJ  H20  H  HCH3  0   0.239   -3.5115  13.3477  25.6394
 TFJ  H18  H  HCH3  0   0.228   -5.0736  13.6566  26.3882
 TFJ  H21  H  HCH1  0   0.261   -6.9002  13.8265  23.0343
 TFJ  H26  H  HCH2  0   0.267  -11.4518  12.7710  25.8938
 TFJ  H25  H  HCH2  0   0.261  -10.3467  11.9302  24.8250
 TFJ  H30  H  HCH2  0   0.237   -8.5284  11.1102  28.2680
 TFJ  H29  H  HCH2  0   0.210   -8.1035  10.9514  26.5571
 TFJ  H32  H  HCH2  0   0.220   -8.3545  11.7326  22.4420
 TFJ  H31  H  HCH2  0   0.240   -8.2401  11.0322  24.0440
 TFJ  H2   H  H     0   0.274   -1.4267  14.6639  25.2765
 TFJ  H38  H  HCH2  0   0.248  -10.1854   9.3225  21.4450
 TFJ  H39  H  HCH2  0   0.251  -10.2745  10.3170  22.8826
 TFJ  H41  H  HCH1  0   0.228  -12.7061   9.9909  22.8107
 TFJ  H45  H  HCH3  0   0.231  -13.8344   9.1283  20.8014
 TFJ  H47  H  HCH3  0   0.230  -12.1077   9.2163  20.5008
 TFJ  H46  H  HCH3  0   0.221  -12.8683   7.6605  20.8323
 TFJ  H49  H  HCH2  0   0.263   -9.7982   5.0117  22.3039
 TFJ  H48  H  HCH2  0   0.274  -11.4360   4.4457  22.4936
 TFJ  H3   H  H     0   0.252   -2.7693  15.5608  22.6684
 TFJ  H50  H  HCH2  0   0.227  -10.9015   3.5972  24.7933
 TFJ  H51  H  HCH2  0   0.224   -9.2636   4.2079  24.6365
 TFJ  H53  H  HCH2  0   0.189   -8.9355   2.7248  22.6330
 TFJ  H52  H  HCH2  0   0.214  -10.5490   2.0821  22.8731
 TFJ  H56  H  HCH3  0   0.231   -7.9834   7.5838  25.9002
 TFJ  H58  H  HCH3  0   0.204   -7.8704   6.7332  24.3498
 TFJ  H57  H  HCH3  0   0.207   -6.7684   8.0719  24.7140
 TFJ  H12  H  HCH3  0   0.225   -4.5822  17.8074  25.2572
 TFJ  H14  H  HCH3  0   0.234   -2.8313  17.8218  25.0509
 TFJ  H13  H  HCH3  0   0.224   -3.8773  17.8435  23.6377
 TFJ  H55  H  HNH2  0   0.345   -9.0101   0.6658  23.9310
 TFJ  H60  H  HNH2  0   0.336   -8.3823   1.8600  24.8131
 TFJ  C13  C  CH2   0  -0.435   -6.3738  11.7722  23.3031
 TFJ  C14  C  C     0   0.562   -8.5466  13.6709  24.9104
 TFJ  C19  C  CH2   0  -0.456   -7.7266  11.1061  23.0837
 TFJ  C26  C  CH3   0  -0.660  -13.7859   8.2465  23.3859
 TFJ  C28  C  C     0   0.611  -10.9771   6.1465  23.6653
 TFJ  C32  C  CH3   0  -0.406   -7.7967   7.7146  24.8346
 TFJ  O4   O  O     0  -0.456   -9.0423  14.2300  23.9618

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
 TFJ  C6   C5   single  1.521  0.020  1.521
 TFJ  C27  C25  single  1.526  0.020  1.526
 TFJ  C22  C20  single  1.525  0.020  1.525
 TFJ  C5   N1   single  1.455  0.020  1.455
 TFJ  C10  O2   single  1.407  0.020  1.407
 TFJ  C31  N2   single  1.455  0.020  1.455
 TFJ  C31  C30  single  1.521  0.020  1.521
 TFJ  C29  C30  single  1.520  0.020  1.520
 TFJ  C29  C28  single  1.507  0.020  1.507
 TFJ  O2   C7   single  1.415  0.020  1.415
 TFJ  O7   C28  single  1.328  0.020  1.328
 TFJ  O7   C24  single  1.440  0.020  1.440
 TFJ  C23  C24  single  1.525  0.020  1.525
 TFJ  C23  C21  single  1.525  0.020  1.525
 TFJ  C25  C24  single  1.530  0.020  1.530
 TFJ  C25  C26  single  1.526  0.020  1.526
 TFJ  C3   C4   single  1.501  0.020  1.501
 TFJ  C3   C2   double  1.331  0.020  1.331
 TFJ  C20  C21  single  1.538  0.020  1.538
 TFJ  C20  C19  single  1.531  0.020  1.531
 TFJ  C28  O8   double  1.205  0.020  1.205
 TFJ  N1   C1   single  1.356  0.020  1.356
 TFJ  N1   C2   single  1.395  0.020  1.395
 TFJ  O1   C1   double  1.214  0.020  1.214
 TFJ  C21  O6   single  1.414  0.020  1.414
 TFJ  C9   C4   single  1.530  0.020  1.530
 TFJ  C13  C19  single  1.524  0.020  1.524
 TFJ  C13  C12  single  1.524  0.020  1.524
 TFJ  C7   C4   single  1.541  0.020  1.541
 TFJ  C7   C8   single  1.536  0.020  1.536
 TFJ  O4   C14  double  1.208  0.020  1.208
 TFJ  C12  C8   single  1.532  0.020  1.532
 TFJ  C12  O3   single  1.445  0.020  1.445
 TFJ  C8   C11  single  1.528  0.020  1.528
 TFJ  O6   C32  single  1.404  0.020  1.404
 TFJ  C14  O3   single  1.317  0.020  1.317
 TFJ  C14  C15  single  1.519  0.020  1.519
 TFJ  C16  C15  single  1.553  0.020  1.553
 TFJ  C16  C17  single  1.530  0.020  1.530
 TFJ  C15  O5   single  1.402  0.020  1.402
 TFJ  C17  C18  single  1.520  0.020  1.520
 TFJ  O5   C18  single  1.417  0.020  1.417
 TFJ  C4   H4   single  0.970  0.020  1.090
 TFJ  C5   H6   single  0.970  0.020  1.090
 TFJ  C5   H5   single  0.970  0.020  1.090
 TFJ  C6   H8   single  0.970  0.020  1.090
 TFJ  C6   H7   single  0.970  0.020  1.090
 TFJ  C6   H9   single  0.970  0.020  1.090
 TFJ  C7   H10  single  0.970  0.020  1.090
 TFJ  C8   H11  single  0.970  0.020  1.090
 TFJ  C10  H17  single  0.970  0.020  1.090
 TFJ  C10  H15  single  0.970  0.020  1.090
 TFJ  C10  H16  single  0.970  0.020  1.090
 TFJ  C13  H23  single  0.970  0.020  1.090
 TFJ  C13  H22  single  0.970  0.020  1.090
 TFJ  C15  H24  single  0.970  0.020  1.090
 TFJ  C17  H28  single  0.970  0.020  1.090
 TFJ  C17  H27  single  0.970  0.020  1.090
 TFJ  C20  H33  single  0.970  0.020  1.090
 TFJ  C21  H34  single  0.970  0.020  1.090
 TFJ  C22  H36  single  0.970  0.020  1.090
 TFJ  C22  H35  single  0.970  0.020  1.090
 TFJ  C22  H37  single  0.970  0.020  1.090
 TFJ  C24  H40  single  0.970  0.020  1.090
 TFJ  C26  H44  single  0.970  0.020  1.090
 TFJ  C26  H43  single  0.970  0.020  1.090
 TFJ  C26  H42  single  0.970  0.020  1.090
 TFJ  C1   H1   single  0.930  0.020  1.080
 TFJ  C11  H19  single  0.970  0.020  1.090
 TFJ  C11  H20  single  0.970  0.020  1.090
 TFJ  C11  H18  single  0.970  0.020  1.090
 TFJ  C12  H21  single  0.970  0.020  1.090
 TFJ  C16  H26  single  0.970  0.020  1.090
 TFJ  C16  H25  single  0.970  0.020  1.090
 TFJ  C18  H30  single  0.970  0.020  1.090
 TFJ  C18  H29  single  0.970  0.020  1.090
 TFJ  C19  H32  single  0.970  0.020  1.090
 TFJ  C19  H31  single  0.970  0.020  1.090
 TFJ  C2   H2   single  0.930  0.020  1.080
 TFJ  C23  H38  single  0.970  0.020  1.090
 TFJ  C23  H39  single  0.970  0.020  1.090
 TFJ  C25  H41  single  0.970  0.020  1.090
 TFJ  C27  H45  single  0.970  0.020  1.090
 TFJ  C27  H47  single  0.970  0.020  1.090
 TFJ  C27  H46  single  0.970  0.020  1.090
 TFJ  C29  H49  single  0.970  0.020  1.090
 TFJ  C29  H48  single  0.970  0.020  1.090
 TFJ  C3   H3   single  0.930  0.020  1.080
 TFJ  C30  H50  single  0.970  0.020  1.090
 TFJ  C30  H51  single  0.970  0.020  1.090
 TFJ  C31  H53  single  0.970  0.020  1.090
 TFJ  C31  H52  single  0.970  0.020  1.090
 TFJ  C32  H56  single  0.970  0.020  1.090
 TFJ  C32  H58  single  0.970  0.020  1.090
 TFJ  C32  H57  single  0.970  0.020  1.090
 TFJ  C9   H12  single  0.970  0.020  1.090
 TFJ  C9   H14  single  0.970  0.020  1.090
 TFJ  C9   H13  single  0.970  0.020  1.090
 TFJ  N2   H55  single  0.890  0.020  1.040
 TFJ  N2   H60  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
 TFJ  C2   N1   C1   119.02  3.000
 TFJ  C2   N1   C5   120.76  3.000
 TFJ  C1   N1   C5   119.97  3.000
 TFJ  H4   C4   C9   107.21  3.000
 TFJ  H4   C4   C3   108.89  3.000
 TFJ  C9   C4   C3   110.61  3.000
 TFJ  H4   C4   C7   107.03  3.000
 TFJ  C9   C4   C7   111.76  3.000
 TFJ  C3   C4   C7   111.15  3.000
 TFJ  H5   C5   H6   106.69  3.000
 TFJ  H5   C5   C6   110.88  3.000
 TFJ  H6   C5   C6   110.39  3.000
 TFJ  H5   C5   N1   108.24  3.000
 TFJ  H6   C5   N1   107.98  3.000
 TFJ  C6   C5   N1   112.45  3.000
 TFJ  H9   C6   H7   108.28  3.000
 TFJ  H9   C6   H8   107.88  3.000
 TFJ  H7   C6   H8   107.94  3.000
 TFJ  H9   C6   C5   111.67  3.000
 TFJ  H7   C6   C5   110.99  3.000
 TFJ  H8   C6   C5   109.94  3.000
 TFJ  H10  C7   O2   110.17  3.000
 TFJ  H10  C7   C8   108.46  3.000
 TFJ  O2   C7   C8   108.10  3.000
 TFJ  H10  C7   C4   107.41  3.000
 TFJ  C8   C7   C4   112.75  3.000
 TFJ  O2   C7   C4   109.94  3.000
 TFJ  H11  C8   C12  105.61  3.000
 TFJ  H11  C8   C11  108.08  3.000
 TFJ  C12  C8   C11  112.33  3.000
 TFJ  H11  C8   C7   106.95  3.000
 TFJ  C11  C8   C7   111.85  3.000
 TFJ  C12  C8   C7   111.62  3.000
 TFJ  H16  C10  H15  108.10  3.000
 TFJ  H16  C10  H17  108.04  3.000
 TFJ  H15  C10  H17  108.16  3.000
 TFJ  H16  C10  O2   112.81  3.000
 TFJ  H15  C10  O2   112.04  3.000
 TFJ  H17  C10  O2   107.52  3.000
 TFJ  H24  C15  O5   108.46  3.000
 TFJ  H24  C15  C16  110.95  3.000
 TFJ  O5   C15  C16  107.18  3.000
 TFJ  H24  C15  C14  106.91  3.000
 TFJ  O5   C15  C14  113.84  3.000
 TFJ  C16  C15  C14  109.54  3.000
 TFJ  H27  C17  H28  107.96  3.000
 TFJ  H27  C17  C18  112.55  3.000
 TFJ  H28  C17  C18  110.44  3.000
 TFJ  H27  C17  C16  112.50  3.000
 TFJ  H28  C17  C16  110.98  3.000
 TFJ  C18  C17  C16  102.39  3.000
 TFJ  H33  C20  C19  107.87  3.000
 TFJ  H33  C20  C22  106.54  3.000
 TFJ  C19  C20  C22  111.94  3.000
 TFJ  H33  C20  C21  106.00  3.000
 TFJ  C19  C20  C21  112.12  3.000
 TFJ  C22  C20  C21  111.94  3.000
 TFJ  H34  C21  O6   109.01  3.000
 TFJ  H34  C21  C23  108.53  3.000
 TFJ  O6   C21  C23  107.42  3.000
 TFJ  H34  C21  C20  107.10  3.000
 TFJ  O6   C21  C20  111.30  3.000
 TFJ  C23  C21  C20  113.40  3.000
 TFJ  H37  C22  H35  107.91  3.000
 TFJ  H37  C22  H36  107.25  3.000
 TFJ  H35  C22  H36  107.25  3.000
 TFJ  H37  C22  C20  111.86  3.000
 TFJ  H35  C22  C20  111.53  3.000
 TFJ  H36  C22  C20  110.82  3.000
 TFJ  H40  C24  O7   109.11  3.000
 TFJ  H40  C24  C25  107.98  3.000
 TFJ  O7   C24  C25  109.54  3.000
 TFJ  H40  C24  C23  108.75  3.000
 TFJ  C25  C24  C23  113.66  3.000
 TFJ  O7   C24  C23  107.73  3.000
 TFJ  H1   C1   O1   122.37  3.000
 TFJ  H1   C1   N1   112.51  3.000
 TFJ  O1   C1   N1   125.12  3.000
 TFJ  H18  C11  H20  107.69  3.000
 TFJ  H18  C11  H19  107.54  3.000
 TFJ  H20  C11  H19  106.70  3.000
 TFJ  H18  C11  C8   111.79  3.000
 TFJ  H20  C11  C8   111.03  3.000
 TFJ  H19  C11  C8   111.84  3.000
 TFJ  H21  C12  O3   109.21  3.000
 TFJ  H21  C12  C13  108.59  3.000
 TFJ  O3   C12  C13  108.65  3.000
 TFJ  H21  C12  C8   109.70  3.000
 TFJ  O3   C12  C8   108.05  3.000
 TFJ  C13  C12  C8   112.60  3.000
 TFJ  H25  C16  H26  107.04  3.000
 TFJ  H25  C16  C17  110.84  3.000
 TFJ  H26  C16  C17  112.76  3.000
 TFJ  H25  C16  C15  111.74  3.000
 TFJ  H26  C16  C15  111.27  3.000
 TFJ  C17  C16  C15  103.28  3.000
 TFJ  H29  C18  H30  108.00  3.000
 TFJ  H29  C18  O5   111.22  3.000
 TFJ  H30  C18  O5   108.37  3.000
 TFJ  H29  C18  C17  110.93  3.000
 TFJ  H30  C18  C17  113.71  3.000
 TFJ  O5   C18  C17  104.59  3.000
 TFJ  H2   C2   C3   119.78  3.000
 TFJ  H2   C2   N1   113.33  3.000
 TFJ  C3   C2   N1   126.89  3.000
 TFJ  H39  C23  H38  106.36  3.000
 TFJ  H39  C23  C24  106.84  3.000
 TFJ  H38  C23  C24  110.55  3.000
 TFJ  H39  C23  C21  110.25  3.000
 TFJ  H38  C23  C21  108.45  3.000
 TFJ  C24  C23  C21  114.11  3.000
 TFJ  H41  C25  C27  108.08  3.000
 TFJ  H41  C25  C26  107.54  3.000
 TFJ  C27  C25  C26  110.39  3.000
 TFJ  H41  C25  C24  105.10  3.000
 TFJ  C26  C25  C24  111.41  3.000
 TFJ  C27  C25  C24  113.94  3.000
 TFJ  H46  C27  H47  107.86  3.000
 TFJ  H46  C27  H45  107.33  3.000
 TFJ  H47  C27  H45  107.16  3.000
 TFJ  H46  C27  C25  111.56  3.000
 TFJ  H47  C27  C25  112.72  3.000
 TFJ  H45  C27  C25  109.96  3.000
 TFJ  H48  C29  H49  105.55  3.000
 TFJ  H48  C29  C30  110.18  3.000
 TFJ  H49  C29  C30  110.68  3.000
 TFJ  H48  C29  C28  107.72  3.000
 TFJ  H49  C29  C28  108.88  3.000
 TFJ  C30  C29  C28  113.48  3.000
 TFJ  H3   C3   C2   121.13  3.000
 TFJ  H3   C3   C4   116.39  3.000
 TFJ  C2   C3   C4   122.48  3.000
 TFJ  H51  C30  H50  106.79  3.000
 TFJ  H51  C30  C31  109.24  3.000
 TFJ  H50  C30  C31  109.21  3.000
 TFJ  H51  C30  C29  109.51  3.000
 TFJ  H50  C30  C29  110.45  3.000
 TFJ  C31  C30  C29  111.52  3.000
 TFJ  H52  C31  H53  106.11  3.000
 TFJ  H52  C31  N2   108.22  3.000
 TFJ  H53  C31  N2   113.55  3.000
 TFJ  H52  C31  C30  109.04  3.000
 TFJ  H53  C31  C30  108.98  3.000
 TFJ  N2   C31  C30  110.76  3.000
 TFJ  H13  C9   H14  107.49  3.000
 TFJ  H13  C9   H12  108.09  3.000
 TFJ  H14  C9   H12  107.80  3.000
 TFJ  H13  C9   C4   111.80  3.000
 TFJ  H14  C9   C4   110.09  3.000
 TFJ  H12  C9   C4   111.40  3.000
 TFJ  H60  N2   H55  105.51  3.000
 TFJ  H60  N2   C31  109.24  3.000
 TFJ  H55  N2   C31  109.44  3.000
 TFJ  C10  O2   C7   115.71  3.000
 TFJ  C14  O3   C12  121.00  3.000
 TFJ  C18  O5   C15  108.68  3.000
 TFJ  C32  O6   C21  115.04  3.000
 TFJ  C28  O7   C24  121.02  3.000
 TFJ  H22  C13  H23  106.18  3.000
 TFJ  H22  C13  C19  110.25  3.000
 TFJ  H23  C13  C19  108.80  3.000
 TFJ  H22  C13  C12  106.59  3.000
 TFJ  H23  C13  C12  110.45  3.000
 TFJ  C19  C13  C12  114.25  3.000
 TFJ  O4   C14  O3   125.71  3.000
 TFJ  O3   C14  C15  113.15  3.000
 TFJ  O4   C14  C15  121.12  3.000
 TFJ  H31  C19  H32  106.53  3.000
 TFJ  H31  C19  C20  108.60  3.000
 TFJ  H32  C19  C20  109.88  3.000
 TFJ  H31  C19  C13  108.70  3.000
 TFJ  H32  C19  C13  110.08  3.000
 TFJ  C20  C19  C13  112.84  3.000
 TFJ  H42  C26  H43  107.21  3.000
 TFJ  H42  C26  H44  108.00  3.000
 TFJ  H43  C26  H44  107.67  3.000
 TFJ  H42  C26  C25  111.68  3.000
 TFJ  H43  C26  C25  110.42  3.000
 TFJ  H44  C26  C25  111.66  3.000
 TFJ  O8   C28  O7   124.68  3.000
 TFJ  O8   C28  C29  124.45  3.000
 TFJ  O7   C28  C29  110.86  3.000
 TFJ  H57  C32  H58  107.83  3.000
 TFJ  H57  C32  H56  107.92  3.000
 TFJ  H58  C32  H56  108.25  3.000
 TFJ  H57  C32  O6   113.12  3.000
 TFJ  H58  C32  O6   111.87  3.000
 TFJ  H56  C32  O6   107.67  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
 TFJ  CONST_01  O1   C1   N1   C5      0.00   0.0  0
 TFJ  CONST_02  O1   C1   N1   C2    180.00   0.0  0
 TFJ  Var_01    C18  C17  C16  C15   -22.82  30.0  1
 TFJ  Var_02    C17  C18  O5   C15   -36.48  30.0  1
 TFJ  Var_03    O5   C18  C17  C16    36.15  30.0  1
 TFJ  Var_04    C4   C3   C2   N1    179.84   0.0  2
 TFJ  Var_05    C3   C2   N1   C5     -3.45  30.0  2
 TFJ  Var_06    C1   N1   C5   C6     93.24  30.0  3
 TFJ  Var_07    C12  C13  C19  C20   176.22  30.0  1
 TFJ  Var_08    C29  C28  O7   C24  -172.84  30.0  3
 TFJ  Var_09    C31  C30  C29  C28  -178.93  30.0  3
 TFJ  Var_10    O4   C14  O3   C12    -9.48  30.0  1
 TFJ  Var_11    N2   C31  C30  C29   179.86  30.0  1
 TFJ  Var_12    O7   C28  C29  C30   165.19  30.0  3
 TFJ  Var_13    H8   C6   C5   N1    178.03  30.0  3
 TFJ  Var_14    H17  C10  O2   C7   -177.74  30.0  3
 TFJ  Var_15    H56  C32  O6   C21  -173.06  30.0  3
 TFJ  Var_16    H45  C27  C25  C24  -175.57  30.0  3
 TFJ  Var_17    H44  C26  C25  C24    53.64  30.0  3
 TFJ  Var_18    H55  N2   C31  C30   177.50  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
 TFJ  chir_01  C4   C3   C9   C7   negativ
 TFJ  chir_02  C7   O2   C4   C8   positiv
 TFJ  chir_03  C8   C7   C12  C11  positiv
 TFJ  chir_04  C15  O5   C14  C16  negativ
 TFJ  chir_05  C20  C22  C21  C19  positiv
 TFJ  chir_06  C21  O6   C23  C20  negativ
 TFJ  chir_07  C24  O7   C25  C23  positiv
 TFJ  chir_08  C12  O3   C13  C8   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
 TFJ  plan-1  N1   0.020
 TFJ  plan-1  C5   0.020
 TFJ  plan-1  C1   0.020
 TFJ  plan-1  C2   0.020
 TFJ  plan-1  O1   0.020
 TFJ  plan-1  H1   0.020
 TFJ  plan-2  N1   0.020
 TFJ  plan-2  C4   0.020
 TFJ  plan-2  C2   0.020
 TFJ  plan-2  C3   0.020
 TFJ  plan-2  H2   0.020
 TFJ  plan-2  H3   0.020
 TFJ  plan-3  C29  0.020
 TFJ  plan-3  O7   0.020
 TFJ  plan-3  O8   0.020
 TFJ  plan-3  C28  0.020
 TFJ  plan-4  C15  0.020
 TFJ  plan-4  O3   0.020
 TFJ  plan-4  C14  0.020
 TFJ  plan-4  O4   0.020

