# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 20:06:41 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CCC[NH+](C1)Cc2cc(Nc3nc(C)cn4c(c[nH+]c34)c5cnn(CC(=O)Nc6cc[nH+]cc6F)c5)sn2
#
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
 0FY  0FY  3-(1-{2-[(3-fluoropyridinium-4-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-6-methyl-8-[(3-{[(1R,3R)-3-methylpiperidinium-1-yl]methyl}-1,2-thiazol-5-yl)amino]imidazo[1,2-a]pyrazin-1-ium  ligand  72  40  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0FY
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
 0FY  C34   C  CR16  0  -0.385   -8.4215   2.1654   0.5394
 0FY  C14   C  CR15  0  -0.370    5.3205  -1.0757   1.5258
 0FY  C28   C  CR15  0  -0.062   -3.1615  -1.4124  -2.0317
 0FY  C25   C  CR15  0   0.063   -4.0218  -1.8807  -0.0585
 0FY  C35   C  CR16  0   0.085   -9.2782   3.1580   0.9433
 0FY  C37   C  CR16  0  -0.064  -11.1474   1.7881   0.6179
 0FY  C8    C  CR15  0  -0.101   -1.0793  -2.8817   0.7640
 0FY  C10   C  CR5   0  -0.208   -2.8111  -1.7281  -0.6994
 0FY  C33   C  CR6   0   0.406   -8.9358   0.9212   0.1554
 0FY  C38   C  CR6   0   0.391  -10.3322   0.7752   0.2119
 0FY  C9    C  CR5   0   0.300   -1.5098  -1.9235  -0.1048
 0FY  C15   C  CR5   0   0.274    6.3894  -0.2308   1.1720
 0FY  C13   C  CR5   0   0.131    4.1821  -0.6734   0.8745
 0FY  C4    C  CR56  0   0.578    0.6291  -1.5579   0.3887
 0FY  C6    C  CR16  0  -0.071   -0.3176   0.0297  -1.0978
 0FY  C3    C  CR6   0   0.559    1.8634  -0.8650   0.2943
 0FY  C1    C  CR6   0   0.214    0.8864   0.6565  -1.1475
 0FY  C30   C  C     0   0.569   -6.8320  -0.2483  -0.3518
 0FY  C21   C  CH2   0  -0.477    9.6935  -0.8084  -1.5789
 0FY  C22   C  CH2   0  -0.439   11.0979  -0.4890  -1.0835
 0FY  C20   C  CH2   0  -0.322    8.7744  -1.1605  -0.4280
 0FY  C24   C  CH2   0  -0.310   10.1226   0.2321   1.1027
 0FY  C23   C  CH1   0  -0.286   11.0767   0.6118  -0.0219
 0FY  C11   C  CH3   0  -0.710    1.0991   1.8877  -1.9598
 0FY  C40   C  CH3   0  -0.673   10.7686   1.9890  -0.6057
 0FY  C29   C  CH2   0  -0.450   -6.3828  -1.6379  -0.7700
 0FY  N27   N  N     0  -0.258   -4.4655  -1.3769  -2.1803
 0FY  N16   N  N     0  -0.587    6.1249   0.7339   0.3321
 0FY  N2    N  N     0  -0.485    1.9556   0.1893  -0.4582
 0FY  N26   N  NR5   0  -0.265   -4.9687  -1.6776  -0.9835
 0FY  N5    N  N     0  -0.529   -0.4203  -1.0993  -0.3240
 0FY  N36   N  NR16  1  -0.566  -10.5950   2.9536   0.9728
 0FY  N7    N  NR15  1  -0.640    0.2223  -2.6389   1.0576
 0FY  N32   N  NH1   0  -0.744   -8.2017  -0.1504  -0.2604
 0FY  N12   N  NH1   0  -0.742    2.9597  -1.2834   0.9707
 0FY  N19   N  NT1   1  -0.538    8.7486  -0.0598   0.5866
 0FY  O31   O  O     0  -0.398   -6.0672   0.6479  -0.1083
 0FY  F39   F  F     0  -0.277  -10.8682  -0.3884  -0.1383
 0FY  S17   S  S2    0   0.444    4.5325   0.7021  -0.1096
 0FY  H34   H  HCR6  0   0.344   -7.3659   2.3710   0.5296
 0FY  H14   H  HCR5  0   0.298    5.3838  -1.9195   2.1967
 0FY  H28   H  HCR5  0   0.283   -2.5101  -1.2377  -2.8747
 0FY  H25   H  HCR5  0   0.314   -4.2549  -2.1178   0.9670
 0FY  H35   H  HCR6  0   0.360   -8.9299   4.1312   1.2504
 0FY  H37   H  HCR6  0   0.374  -12.2219   1.6952   0.6695
 0FY  H8    H  HCR5  0   0.343   -1.6108  -3.7202   1.1793
 0FY  H6    H  HCR6  0   0.334   -1.2012   0.3655  -1.6140
 0FY  H211  H  HCH2  0   0.252    9.2720   0.0272  -2.1432
 0FY  H212  H  HCH2  0   0.281    9.7080  -1.6599  -2.2597
 0FY  H222  H  HCH2  0   0.245   11.5409  -1.3941  -0.6580
 0FY  H221  H  HCH2  0   0.256   11.7334  -0.1880  -1.9180
 0FY  H201  H  HCH2  0   0.309    7.7539  -1.3280  -0.7665
 0FY  H202  H  HCH2  0   0.293    9.1160  -2.0533   0.0965
 0FY  H242  H  HCH2  0   0.302   10.4584  -0.6691   1.6168
 0FY  H241  H  HCH2  0   0.304   10.0258   1.0319   1.8359
 0FY  H23   H  HCH1  0   0.279   12.0630   0.6631   0.4462
 0FY  H111  H  HCH3  0   0.266    1.8729   1.7158  -2.7083
 0FY  H113  H  HCH3  0   0.258    0.1884   2.1950  -2.4684
 0FY  H112  H  HCH3  0   0.266    1.4347   2.7067  -1.3233
 0FY  H402  H  HCH3  0   0.221    9.8055   2.0367  -1.1185
 0FY  H403  H  HCH3  0   0.246   10.7660   2.7545   0.1707
 0FY  H401  H  HCH3  0   0.252   11.5259   2.2622  -1.3405
 0FY  H181  H  HCH2  0   0.328    7.9681   0.3711   2.4823
 0FY  H182  H  HCH2  0   0.316    8.0037  -1.3480   2.0730
 0FY  H292  H  HCH2  0   0.336   -6.6550  -2.3515   0.0103
 0FY  H291  H  HCH2  0   0.337   -6.8900  -1.9463  -1.6851
 0FY  H32   H  HNH1  0   0.448   -8.7244  -0.9789  -0.5136
 0FY  H12   H  HNH1  0   0.445    2.9094  -2.0939   1.5707
 0FY  H36   H  HNR6  0   0.474  -11.2046   3.7042   1.2751
 0FY  H7    H  HNR5  0   0.467    0.7846  -3.2050   1.6780
 0FY  H19   H  HNT1  0   0.453    8.3895   0.7834   0.1242
 0FY  C18   C  CH2   0  -0.339    7.7914  -0.3530   1.6865

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
 0FY  C40  C23   single    1.527  0.020  1.527
 0FY  C23  C22   single    1.529  0.020  1.529
 0FY  C23  C24   single    1.523  0.020  1.523
 0FY  C22  C21   single    1.523  0.020  1.523
 0FY  C21  C20   single    1.514  0.020  1.514
 0FY  C24  N19   single    1.496  0.020  1.496
 0FY  N19  C20   single    1.497  0.020  1.497
 0FY  N19  C18   single    1.487  0.020  1.487
 0FY  N16  S17   aromatic  1.653  0.020  1.653
 0FY  N16  C15   aromatic  1.306  0.020  1.306
 0FY  S17  C13   aromatic  1.727  0.020  1.727
 0FY  C11  C1    single    1.490  0.020  1.490
 0FY  C18  C15   single    1.498  0.020  1.498
 0FY  C15  C14   aromatic  1.408  0.020  1.408
 0FY  C1   N2    aromatic  1.355  0.020  1.355
 0FY  C1   C6    aromatic  1.358  0.020  1.358
 0FY  N2   C3    aromatic  1.299  0.020  1.299
 0FY  N36  C35   aromatic  1.333  0.020  1.333
 0FY  N36  C37   aromatic  1.338  0.020  1.338
 0FY  C13  C14   aromatic  1.372  0.020  1.372
 0FY  C13  N12   single    1.370  0.020  1.370
 0FY  C35  C34   aromatic  1.372  0.020  1.372
 0FY  C37  C38   aromatic  1.362  0.020  1.362
 0FY  C34  C33   aromatic  1.400  0.020  1.400
 0FY  C6   N5    aromatic  1.373  0.020  1.373
 0FY  C3   N12   single    1.354  0.020  1.354
 0FY  C3   C4    aromatic  1.419  0.020  1.419
 0FY  C38  C33   aromatic  1.405  0.020  1.405
 0FY  C38  F39   single    1.328  0.020  1.328
 0FY  C33  N32   single    1.364  0.020  1.364
 0FY  N32  C30   single    1.376  0.020  1.376
 0FY  O31  C30   double    1.203  0.020  1.203
 0FY  N5   C4    aromatic  1.349  0.020  1.349
 0FY  N5   C9    aromatic  1.384  0.020  1.384
 0FY  C4   N7    aromatic  1.335  0.020  1.335
 0FY  C30  C29   single    1.519  0.020  1.519
 0FY  C25  N26   aromatic  1.339  0.020  1.339
 0FY  C25  C10   aromatic  1.378  0.020  1.378
 0FY  C29  N26   single    1.431  0.020  1.431
 0FY  C9   C10   single    1.444  0.020  1.444
 0FY  C9   C8    aromatic  1.363  0.020  1.363
 0FY  N7   C8    aromatic  1.356  0.020  1.356
 0FY  N26  N27   aromatic  1.333  0.020  1.333
 0FY  C10  C28   aromatic  1.413  0.020  1.413
 0FY  N27  C28   aromatic  1.313  0.020  1.313
 0FY  C34  H34   single    0.930  0.020  1.080
 0FY  C14  H14   single    0.930  0.020  1.080
 0FY  C28  H28   single    0.930  0.020  1.080
 0FY  C25  H25   single    0.930  0.020  1.080
 0FY  C35  H35   single    0.930  0.020  1.080
 0FY  C37  H37   single    0.930  0.020  1.080
 0FY  C8   H8    single    0.930  0.020  1.080
 0FY  C6   H6    single    0.930  0.020  1.080
 0FY  C21  H211  single    0.970  0.020  1.090
 0FY  C21  H212  single    0.970  0.020  1.090
 0FY  C22  H222  single    0.970  0.020  1.090
 0FY  C22  H221  single    0.970  0.020  1.090
 0FY  C20  H201  single    0.970  0.020  1.090
 0FY  C20  H202  single    0.970  0.020  1.090
 0FY  C24  H242  single    0.970  0.020  1.090
 0FY  C24  H241  single    0.970  0.020  1.090
 0FY  C23  H23   single    0.970  0.020  1.090
 0FY  C11  H111  single    0.970  0.020  1.090
 0FY  C11  H113  single    0.970  0.020  1.090
 0FY  C11  H112  single    0.970  0.020  1.090
 0FY  C40  H402  single    0.970  0.020  1.090
 0FY  C40  H403  single    0.970  0.020  1.090
 0FY  C40  H401  single    0.970  0.020  1.090
 0FY  C18  H181  single    0.970  0.020  1.090
 0FY  C18  H182  single    0.970  0.020  1.090
 0FY  C29  H292  single    0.970  0.020  1.090
 0FY  C29  H291  single    0.970  0.020  1.090
 0FY  N32  H32   single    0.860  0.020  1.020
 0FY  N12  H12   single    0.860  0.020  1.020
 0FY  N36  H36   single    0.860  0.020  1.020
 0FY  N7   H7    single    0.860  0.020  1.020
 0FY  N19  H19   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
 0FY  H34   C34  C33   121.86  3.000
 0FY  H34   C34  C35   118.51  3.000
 0FY  C33   C34  C35   119.63  3.000
 0FY  H14   C14  C13   124.94  3.000
 0FY  H14   C14  C15   125.50  3.000
 0FY  C13   C14  C15   109.56  3.000
 0FY  H28   C28  N27   120.43  3.000
 0FY  H28   C28  C10   128.51  3.000
 0FY  N27   C28  C10   111.03  3.000
 0FY  H25   C25  N26   122.51  3.000
 0FY  H25   C25  C10   131.04  3.000
 0FY  N26   C25  C10   106.44  3.000
 0FY  H35   C35  N36   116.83  3.000
 0FY  H35   C35  C34   122.35  3.000
 0FY  N36   C35  C34   120.83  3.000
 0FY  H37   C37  N36   118.24  3.000
 0FY  H37   C37  C38   123.08  3.000
 0FY  N36   C37  C38   118.67  3.000
 0FY  H8    C8   N7    122.01  3.000
 0FY  H8    C8   C9    129.62  3.000
 0FY  N7    C8   C9    108.37  3.000
 0FY  C9    C10  C25   125.81  3.000
 0FY  C9    C10  C28   129.93  3.000
 0FY  C25   C10  C28   104.20  3.000
 0FY  N32   C33  C38   117.75  3.000
 0FY  N32   C33  C34   125.74  3.000
 0FY  C38   C33  C34   116.51  3.000
 0FY  F39   C38  C33   118.78  3.000
 0FY  F39   C38  C37   119.25  3.000
 0FY  C33   C38  C37   121.97  3.000
 0FY  N5    C9   C10   124.32  3.000
 0FY  C10   C9   C8    129.95  3.000
 0FY  N5    C9   C8    105.72  3.000
 0FY  N16   C15  C18   118.07  3.000
 0FY  C18   C15  C14   125.12  3.000
 0FY  N16   C15  C14   116.82  3.000
 0FY  S17   C13  N12   125.16  3.000
 0FY  N12   C13  C14   125.22  3.000
 0FY  S17   C13  C14   109.61  3.000
 0FY  N7    C4   N5    107.64  3.000
 0FY  N7    C4   C3    133.95  3.000
 0FY  N5    C4   C3    118.41  3.000
 0FY  H6    C6   N5    117.73  3.000
 0FY  H6    C6   C1    124.46  3.000
 0FY  N5    C6   C1    117.81  3.000
 0FY  N12   C3   N2    118.86  3.000
 0FY  N12   C3   C4    121.34  3.000
 0FY  N2    C3   C4    119.79  3.000
 0FY  N2    C1   C11   116.71  3.000
 0FY  N2    C1   C6    121.44  3.000
 0FY  C11   C1   C6    121.85  3.000
 0FY  O31   C30  N32   124.49  3.000
 0FY  O31   C30  C29   123.31  3.000
 0FY  N32   C30  C29   112.19  3.000
 0FY  H212  C21  H211  106.26  3.000
 0FY  H212  C21  C20   107.52  3.000
 0FY  H211  C21  C20   109.64  3.000
 0FY  H212  C21  C22   110.77  3.000
 0FY  H211  C21  C22   111.30  3.000
 0FY  C20   C21  C22   111.17  3.000
 0FY  H221  C22  H222  106.85  3.000
 0FY  H221  C22  C23   109.90  3.000
 0FY  H222  C22  C23   109.34  3.000
 0FY  H221  C22  C21   110.25  3.000
 0FY  H222  C22  C21   109.05  3.000
 0FY  C23   C22  C21   111.34  3.000
 0FY  H202  C20  H201  108.51  3.000
 0FY  H202  C20  N19   106.34  3.000
 0FY  H201  C20  N19   107.93  3.000
 0FY  H202  C20  C21   111.46  3.000
 0FY  H201  C20  C21   111.62  3.000
 0FY  N19   C20  C21   110.76  3.000
 0FY  H241  C24  H242  108.47  3.000
 0FY  H241  C24  N19   107.09  3.000
 0FY  H242  C24  N19   106.51  3.000
 0FY  H241  C24  C23   111.69  3.000
 0FY  H242  C24  C23   111.17  3.000
 0FY  N19   C24  C23   111.66  3.000
 0FY  H23   C23  C40   107.66  3.000
 0FY  H23   C23  C24   105.11  3.000
 0FY  C40   C23  C24   112.38  3.000
 0FY  H23   C23  C22   108.58  3.000
 0FY  C24   C23  C22   109.99  3.000
 0FY  C40   C23  C22   112.74  3.000
 0FY  H112  C11  H113  108.58  3.000
 0FY  H112  C11  H111  107.51  3.000
 0FY  H113  C11  H111  108.54  3.000
 0FY  H112  C11  C1    110.26  3.000
 0FY  H113  C11  C1    111.64  3.000
 0FY  H111  C11  C1    110.19  3.000
 0FY  H401  C40  H403  107.80  3.000
 0FY  H401  C40  H402  106.58  3.000
 0FY  H403  C40  H402  107.55  3.000
 0FY  H401  C40  C23   110.09  3.000
 0FY  H403  C40  C23   111.19  3.000
 0FY  H402  C40  C23   113.37  3.000
 0FY  H291  C29  H292  107.39  3.000
 0FY  H291  C29  N26   109.06  3.000
 0FY  H292  C29  N26   109.57  3.000
 0FY  H291  C29  C30   110.62  3.000
 0FY  H292  C29  C30   109.11  3.000
 0FY  N26   C29  C30   111.03  3.000
 0FY  N26   N27  C28   105.50  3.000
 0FY  S17   N16  C15   110.65  3.000
 0FY  C1    N2   C3    121.24  3.000
 0FY  N27   N26  C29   120.06  3.000
 0FY  N27   N26  C25   112.80  3.000
 0FY  C29   N26  C25   126.87  3.000
 0FY  C6    N5   C4    121.28  3.000
 0FY  C4    N5   C9    109.05  3.000
 0FY  C6    N5   C9    129.66  3.000
 0FY  H36   N36  C37   118.44  3.000
 0FY  H36   N36  C35   119.17  3.000
 0FY  C37   N36  C35   122.39  3.000
 0FY  H7    N7   C4    126.27  3.000
 0FY  H7    N7   C8    124.51  3.000
 0FY  C4    N7   C8    109.21  3.000
 0FY  H32   N32  C30   116.05  3.000
 0FY  H32   N32  C33   116.21  3.000
 0FY  C30   N32  C33   127.73  3.000
 0FY  H12   N12  C3    120.29  3.000
 0FY  H12   N12  C13   116.34  3.000
 0FY  C3    N12  C13   123.35  3.000
 0FY  H19   N19  C18   105.66  3.000
 0FY  H19   N19  C24   108.45  3.000
 0FY  C18   N19  C24   111.98  3.000
 0FY  H19   N19  C20   107.74  3.000
 0FY  C18   N19  C20   111.55  3.000
 0FY  C24   N19  C20   111.18  3.000
 0FY  N16   S17  C13    93.36  3.000
 0FY  H182  C18  H181  108.44  3.000
 0FY  H182  C18  N19   108.50  3.000
 0FY  H181  C18  N19   107.73  3.000
 0FY  H182  C18  C15   112.28  3.000
 0FY  H181  C18  C15   110.37  3.000
 0FY  N19   C18  C15   109.40  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
 0FY  CONST_01  C37   N36  C35  C34     0.00   0.0  0
 0FY  CONST_02  C37   C38  C33  C34     0.00   0.0  0
 0FY  CONST_03  S17   N16  C15  C14     0.00   0.0  0
 0FY  CONST_04  N16   S17  C13  C14     0.00   0.0  0
 0FY  CONST_05  N26   C25  C10  C28     0.00   0.0  0
 0FY  CONST_08  C25   N26  N27  C28     0.00   0.0  0
 0FY  CONST_11  N27   C28  C10  C25     0.00   0.0  0
 0FY  CONST_12  C38   C37  N36  C35     0.00   0.0  0
 0FY  CONST_13  C38   C33  C34  C35     0.00   0.0  0
 0FY  CONST_14  C6    N5   C9   C8    180.00   0.0  0
 0FY  CONST_15  C4    N5   C9   C8      0.00   0.0  0
 0FY  CONST_16  C3    C4   N7   C8    180.00   0.0  0
 0FY  CONST_17  N5    C4   N7   C8      0.00   0.0  0
 0FY  CONST_18  N27   N26  C25  C10     0.00   0.0  0
 0FY  CONST_19  C6    N5   C9   C10     0.00   0.0  0
 0FY  CONST_20  C4    N5   C9   C10   180.00   0.0  0
 0FY  CONST_21  N7    C8   C9   C10   180.00   0.0  0
 0FY  CONST_22  N26   N27  C28  C10     0.00   0.0  0
 0FY  CONST_23  N36   C35  C34  C33     0.00   0.0  0
 0FY  CONST_24  N36   C37  C38  C33     0.00   0.0  0
 0FY  CONST_25  C1    C6   N5   C9    180.00   0.0  0
 0FY  CONST_26  C3    C4   N5   C9    180.00   0.0  0
 0FY  CONST_27  N7    C4   N5   C9      0.00   0.0  0
 0FY  CONST_28  N26   C25  C10  C9    180.00   0.0  0
 0FY  CONST_29  N27   C28  C10  C9    180.00   0.0  0
 0FY  CONST_30  C4    N7   C8   C9      0.00   0.0  0
 0FY  CONST_31  C13   S17  N16  C15     0.00   0.0  0
 0FY  CONST_32  S17   C13  C14  C15     0.00   0.0  0
 0FY  CONST_33  N16   C15  C14  C13     0.00   0.0  0
 0FY  CONST_34  C1    N2   C3   C4      0.00   0.0  0
 0FY  CONST_35  C1    C6   N5   C4      0.00   0.0  0
 0FY  CONST_36  C3    N2   C1   C6      0.00   0.0  0
 0FY  CONST_37  C3    C4   N5   C6      0.00   0.0  0
 0FY  CONST_38  N7    C4   N5   C6    180.00   0.0  0
 0FY  CONST_39  N5    C6   C1   N2      0.00   0.0  0
 0FY  CONST_40  N5    C4   C3   N2      0.00   0.0  0
 0FY  CONST_41  N7    C4   C3   N2    180.00   0.0  0
 0FY  CONST_42  N7    C8   C9   N5      0.00   0.0  0
 0FY  CONST_43  F39   C38  C33  C34   180.00   0.0  0
 0FY  CONST_44  C29   N26  N27  C28   180.00   0.0  0
 0FY  CONST_45  N32   C33  C34  C35   180.00   0.0  0
 0FY  CONST_46  N32   C33  C38  C37   180.00   0.0  0
 0FY  CONST_47  C29   N26  C25  C10   180.00   0.0  0
 0FY  CONST_48  N12   C13  C14  C15   180.00   0.0  0
 0FY  CONST_49  C18   C15  C14  C13   180.00   0.0  0
 0FY  CONST_50  C11   C1   N2   C3    180.00   0.0  0
 0FY  CONST_51  N12   C3   N2   C1    180.00   0.0  0
 0FY  CONST_52  N5    C6   C1   C11   180.00   0.0  0
 0FY  CONST_53  S17   N16  C15  C18   180.00   0.0  0
 0FY  CONST_54  N12   C13  S17  N16   180.00   0.0  0
 0FY  CONST_55  N12   C3   C4   N5    180.00   0.0  0
 0FY  CONST_56  F39   C38  C37  N36   180.00   0.0  0
 0FY  CONST_57  N12   C3   C4   N7      0.00   0.0  0
 0FY  CONST_58  H36   N36  C35  C34   180.00   0.0  0
 0FY  CONST_59  H25   C25  C10  C28   180.00   0.0  0
 0FY  CONST_60  H28   C28  C10  C25   180.00   0.0  0
 0FY  CONST_61  H37   C37  N36  C35   180.00   0.0  0
 0FY  CONST_62  H35   C35  N36  C37   180.00   0.0  0
 0FY  CONST_63  H8    C8   C9   C10     0.00   0.0  0
 0FY  CONST_64  H34   C34  C33  C38   180.00   0.0  0
 0FY  CONST_65  H6    C6   N5   C9      0.00   0.0  0
 0FY  CONST_66  H7    N7   C8   C9    180.00   0.0  0
 0FY  CONST_67  H14   C14  C15  N16   180.00   0.0  0
 0FY  CONST_68  C30   N32  C33  C34     0.00   0.0  0
 0FY  CONST_69  C30   N32  C33  C38   180.00   0.0  0
 0FY  CONST_70  H32   N32  C33  C34   180.00   0.0  0
 0FY  CONST_71  O31   C30  N32  C33     0.00   0.0  0
 0FY  CONST_72  C29   C30  N32  C33   180.00   0.0  0
 0FY  Var_01    N19   C20  C21  C22    56.07  30.0  1
 0FY  Var_02    C23   C22  C21  C20   -54.85  30.0  1
 0FY  Var_03    N19   C18  C15  C14   141.26  30.0  2
 0FY  Var_04    C3    N12  C13  C14  -179.00  30.0  2
 0FY  Var_05    N2    C3   N12  C13    -1.97  30.0  1
 0FY  Var_06    C30   C29  N26  C25    85.57  30.0  1
 0FY  Var_07    H111  C11  C1   C6   -120.06  30.0  2
 0FY  Var_08    N32   C30  C29  N26   174.36  30.0  2

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
 0FY  chir_01  C23  C40  C22  C24  positiv
 0FY  chir_02  N19  C24  C20  C18  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
 0FY  plan-1  C28  0.020
 0FY  plan-1  C25  0.020
 0FY  plan-1  C10  0.020
 0FY  plan-1  C9   0.020
 0FY  plan-1  C29  0.020
 0FY  plan-1  N27  0.020
 0FY  plan-1  N26  0.020
 0FY  plan-1  H28  0.020
 0FY  plan-1  H25  0.020
 0FY  plan-2  C14  0.020
 0FY  plan-2  C15  0.020
 0FY  plan-2  C13  0.020
 0FY  plan-2  N16  0.020
 0FY  plan-2  N12  0.020
 0FY  plan-2  S17  0.020
 0FY  plan-2  H14  0.020
 0FY  plan-2  C18  0.020
 0FY  plan-3  C34  0.020
 0FY  plan-3  C35  0.020
 0FY  plan-3  C37  0.020
 0FY  plan-3  C33  0.020
 0FY  plan-3  C38  0.020
 0FY  plan-3  N36  0.020
 0FY  plan-3  N32  0.020
 0FY  plan-3  F39  0.020
 0FY  plan-3  H34  0.020
 0FY  plan-3  H35  0.020
 0FY  plan-3  H37  0.020
 0FY  plan-3  H36  0.020
 0FY  plan-4  C8   0.020
 0FY  plan-4  C10  0.020
 0FY  plan-4  C9   0.020
 0FY  plan-4  C4   0.020
 0FY  plan-4  C6   0.020
 0FY  plan-4  C3   0.020
 0FY  plan-4  C1   0.020
 0FY  plan-4  C11  0.020
 0FY  plan-4  N2   0.020
 0FY  plan-4  N5   0.020
 0FY  plan-4  N7   0.020
 0FY  plan-4  N12  0.020
 0FY  plan-4  H8   0.020
 0FY  plan-4  H6   0.020
 0FY  plan-4  H7   0.020
 0FY  plan-5  C33  0.020
 0FY  plan-5  C30  0.020
 0FY  plan-5  C29  0.020
 0FY  plan-5  N32  0.020
 0FY  plan-5  O31  0.020
 0FY  plan-5  H32  0.020

