# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:54:08 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1C[C@H](NCc2ccc(cc2)C#N)C(=O)N3CCC(=C(C3)c4cccc5ccccc45)C#N
#
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
 FTH  FTH  1-[N-(4-cyanobenzyl)-3-methyl-L-histidyl]-5-naphthalen-1-yl-1,2,3,6-tetrahydropyridine-4-carbonitrile  ligand  66  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FTH
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
 FTH  C1    C  CH3   0  -0.544   4.0550  -0.9181  -1.5770
 FTH  N2    N  NR5   0  -0.442   3.7216   0.0081  -2.6327
 FTH  C3    C  CR15  0   0.074   4.3574   0.1132  -3.8198
 FTH  N4    N  N     0  -0.452   3.8303   1.0396  -4.5778
 FTH  C5    C  CR15  0  -0.256   2.8020   1.5567  -3.8453
 FTH  C6    C  CR5   0   0.343   2.7098   0.9349  -2.6308
 FTH  C7    C  CH2   0  -0.564   1.7586   1.1186  -1.5050
 FTH  C8    C  CH1   0  -0.216   0.5599   0.1488  -1.5530
 FTH  N9    N  NH1   0  -0.568  -0.1709   0.3699  -2.7676
 FTH  C10   C  CH2   0  -0.316  -1.2046  -0.5919  -3.0693
 FTH  C11   C  CR6   0   0.096  -1.6033  -0.5276  -4.5209
 FTH  C12   C  CR16  0  -0.284  -0.6592  -0.2300  -5.5030
 FTH  C13   C  CR16  0  -0.226  -1.0130  -0.2065  -6.8395
 FTH  C14   C  CR6   0  -0.012  -2.3310  -0.4788  -7.2094
 FTH  C15   C  CSP   0   0.053  -2.7023  -0.4521  -8.5865
 FTH  N16   N  NS    0  -0.256  -2.9992  -0.4370  -9.7002
 FTH  C17   C  CR16  0  -0.225  -3.2865  -0.7712  -6.2370
 FTH  C18   C  CR16  0  -0.298  -2.9160  -0.7911  -4.9038
 FTH  C19   C  C     0   0.562  -0.2880   0.3904  -0.2943
 FTH  O20   O  O     0  -0.490  -1.2006   1.2029  -0.3442
 FTH  N21   N  NT    0  -0.473   0.0237  -0.2607   0.8493
 FTH  C22   C  CH2   0  -0.344   1.0477  -1.2725   1.0248
 FTH  C23   C  CH2   0  -0.478   2.1134  -0.7894   1.9938
 FTH  C24   C  C     0   0.020   1.4548  -0.2254   3.2221
 FTH  C25   C  C     0   0.026   0.1604   0.1150   3.2658
 FTH  C26   C  CH2   0  -0.319  -0.7189   0.0264   2.0566
 FTH  C27   C  CR6   0   0.011  -0.4985   0.6022   4.4988
 FTH  C28   C  CR16  0  -0.294  -0.7284   1.9464   4.6484
 FTH  C29   C  CR16  0  -0.246  -1.3548   2.4496   5.8045
 FTH  C30   C  CR16  0  -0.320  -1.7566   1.5961   6.7935
 FTH  C31   C  CR66  0   0.116  -1.5536   0.2025   6.6690
 FTH  C32   C  CR16  0  -0.310  -1.9744  -0.6941   7.6797
 FTH  C33   C  CR16  0  -0.257  -1.7828  -2.0411   7.5453
 FTH  C34   C  CR16  0  -0.251  -1.1596  -2.5528   6.3888
 FTH  C35   C  CR16  0  -0.338  -0.7365  -1.7109   5.3968
 FTH  C36   C  CR66  0   0.124  -0.9171  -0.3110   5.5075
 FTH  C37   C  CSP   0   0.029   2.2582  -0.0754   4.3907
 FTH  N38   N  NS    0  -0.249   2.9426   0.0315   5.3125
 FTH  HC11  H  HCH3  0   0.258   4.1339  -0.4011  -0.6222
 FTH  HC1A  H  HCH3  0   0.256   3.3113  -1.7100  -1.4958
 FTH  HC1B  H  HCH3  0   0.280   5.0163  -1.3754  -1.7944
 FTH  HC3   H  HCR5  0   0.274   5.2041  -0.5097  -4.0696
 FTH  HC5   H  HCR5  0   0.245   2.1726   2.3494  -4.2213
 FTH  HC71  H  HCH2  0   0.269   2.2767   1.0357  -0.5458
 FTH  HC72  H  HCH2  0   0.283   1.3696   2.1392  -1.5389
 FTH  HC8   H  HCH1  0   0.264   0.9271  -0.8788  -1.5857
 FTH  HN9   H  HNH1  0   0.349  -0.5465   1.3104  -2.7890
 FTH  H101  H  HCH2  0   0.256  -0.8064  -1.5934  -2.8727
 FTH  H102  H  HCH2  0   0.230  -2.1015  -0.4990  -2.4423
 FTH  HC12  H  HCR6  0   0.278   0.3574  -0.0044  -5.2085
 FTH  HC13  H  HCR6  0   0.277  -0.2744   0.0229  -7.5959
 FTH  HC17  H  HCR6  0   0.279  -4.3098  -0.9739  -6.5228
 FTH  HC18  H  HCR6  0   0.265  -3.6634  -1.0082  -4.1507
 FTH  H221  H  HCH2  0   0.280   0.5777  -2.1764   1.4235
 FTH  H222  H  HCH2  0   0.271   1.4935  -1.5559   0.0769
 FTH  H231  H  HCH2  0   0.282   2.7570  -1.6274   2.2675
 FTH  H232  H  HCH2  0   0.273   2.7574  -0.0340   1.5349
 FTH  H261  H  HCH2  0   0.298  -1.2496   0.9713   1.9421
 FTH  H262  H  HCH2  0   0.284  -1.4877  -0.7381   2.2334
 FTH  HC28  H  HCR6  0   0.264  -0.4152   2.6346   3.8726
 FTH  HC29  H  HCR6  0   0.264  -1.5139   3.5150   5.9024
 FTH  HC30  H  HCR6  0   0.261  -2.2383   1.9778   7.6853
 FTH  HC32  H  HCR6  0   0.259  -2.4528  -0.2937   8.5653
 FTH  HC33  H  HCR6  0   0.261  -2.1087  -2.7181   8.3239
 FTH  HC34  H  HCR6  0   0.263  -1.0147  -3.6202   6.2861
 FTH  HC35  H  HCR6  0   0.249  -0.2607  -2.1228   4.5164

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
 FTH  C1   N2    single    1.443  0.020  1.443
 FTH  C1   HC11  single    0.970  0.020  1.090
 FTH  C1   HC1A  single    0.970  0.020  1.090
 FTH  C1   HC1B  single    0.970  0.020  1.090
 FTH  N2   C3    aromatic  1.351  0.020  1.351
 FTH  N2   C6    aromatic  1.372  0.020  1.372
 FTH  C3   N4    aromatic  1.308  0.020  1.308
 FTH  C3   HC3   single    0.930  0.020  1.080
 FTH  N4   C5    aromatic  1.364  0.020  1.364
 FTH  C5   C6    aromatic  1.368  0.020  1.368
 FTH  C5   HC5   single    0.930  0.020  1.080
 FTH  C6   C7    single    1.485  0.020  1.485
 FTH  C7   C8    single    1.543  0.020  1.543
 FTH  C7   HC71  single    0.970  0.020  1.090
 FTH  C7   HC72  single    0.970  0.020  1.090
 FTH  C8   N9    single    1.435  0.020  1.435
 FTH  C8   C19   single    1.537  0.020  1.537
 FTH  C8   HC8   single    0.970  0.020  1.090
 FTH  N9   C10   single    1.444  0.020  1.444
 FTH  N9   HN9   single    0.890  0.020  1.040
 FTH  C10  C11   single    1.507  0.020  1.507
 FTH  C10  H101  single    0.970  0.020  1.090
 FTH  C10  H102  single    0.970  0.020  1.090
 FTH  C11  C12   aromatic  1.394  0.020  1.394
 FTH  C11  C18   aromatic  1.393  0.020  1.393
 FTH  C12  C13   aromatic  1.383  0.020  1.383
 FTH  C12  HC12  single    0.930  0.020  1.080
 FTH  C13  C14   aromatic  1.396  0.020  1.396
 FTH  C13  HC13  single    0.930  0.020  1.080
 FTH  C14  C15   single    1.427  0.020  1.427
 FTH  C14  C17   aromatic  1.394  0.020  1.394
 FTH  C15  N16   triple    1.153  0.020  1.153
 FTH  C17  C18   aromatic  1.384  0.020  1.384
 FTH  C17  HC17  single    0.930  0.020  1.080
 FTH  C18  HC18  single    0.930  0.020  1.080
 FTH  C19  O20   double    1.223  0.020  1.223
 FTH  C19  N21   single    1.352  0.020  1.352
 FTH  N21  C22   single    1.450  0.020  1.450
 FTH  N21  C26   single    1.446  0.020  1.446
 FTH  C22  C23   single    1.519  0.020  1.519
 FTH  C22  H221  single    0.970  0.020  1.090
 FTH  C22  H222  single    0.970  0.020  1.090
 FTH  C23  C24   single    1.504  0.020  1.504
 FTH  C23  H231  single    0.970  0.020  1.090
 FTH  C23  H232  single    0.970  0.020  1.090
 FTH  C24  C25   double    1.339  0.020  1.339
 FTH  C24  C37   single    1.426  0.020  1.426
 FTH  C25  C26   single    1.498  0.020  1.498
 FTH  C25  C27   single    1.480  0.020  1.480
 FTH  C26  H261  single    0.970  0.020  1.090
 FTH  C26  H262  single    0.970  0.020  1.090
 FTH  C27  C28   aromatic  1.372  0.020  1.372
 FTH  C27  C36   aromatic  1.424  0.020  1.424
 FTH  C28  C29   aromatic  1.408  0.020  1.408
 FTH  C28  HC28  single    0.930  0.020  1.080
 FTH  C29  C30   aromatic  1.367  0.020  1.367
 FTH  C29  HC29  single    0.930  0.020  1.080
 FTH  C30  C31   aromatic  1.414  0.020  1.414
 FTH  C30  HC30  single    0.930  0.020  1.080
 FTH  C31  C32   aromatic  1.415  0.020  1.415
 FTH  C31  C36   aromatic  1.421  0.020  1.421
 FTH  C32  C33   aromatic  1.367  0.020  1.367
 FTH  C32  HC32  single    0.930  0.020  1.080
 FTH  C33  C34   aromatic  1.410  0.020  1.410
 FTH  C33  HC33  single    0.930  0.020  1.080
 FTH  C34  C35   aromatic  1.368  0.020  1.368
 FTH  C34  HC34  single    0.930  0.020  1.080
 FTH  C35  C36   aromatic  1.416  0.020  1.416
 FTH  C35  HC35  single    0.930  0.020  1.080
 FTH  C37  N38   triple    1.153  0.020  1.153

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
 FTH  HC1B  C1   HC1A  108.24  3.000
 FTH  HC1B  C1   HC11  108.13  3.000
 FTH  HC1A  C1   HC11  109.23  3.000
 FTH  HC1B  C1   N2    109.16  3.000
 FTH  HC1A  C1   N2    111.30  3.000
 FTH  HC11  C1   N2    110.70  3.000
 FTH  C6    N2   C3    107.20  3.000
 FTH  C6    N2   C1    127.07  3.000
 FTH  C3    N2   C1    125.73  3.000
 FTH  HC3   C3   N4    126.17  3.000
 FTH  HC3   C3   N2    121.82  3.000
 FTH  N4    C3   N2    112.01  3.000
 FTH  C5    N4   C3    105.14  3.000
 FTH  HC5   C5   C6    127.14  3.000
 FTH  HC5   C5   N4    122.05  3.000
 FTH  C6    C5   N4    110.81  3.000
 FTH  C7    C6   C5    131.31  3.000
 FTH  C7    C6   N2    123.84  3.000
 FTH  C5    C6   N2    104.84  3.000
 FTH  HC72  C7   HC71  105.47  3.000
 FTH  HC72  C7   C8    108.03  3.000
 FTH  HC71  C7   C8    110.36  3.000
 FTH  HC72  C7   C6    108.66  3.000
 FTH  HC71  C7   C6    110.62  3.000
 FTH  C8    C7   C6    113.35  3.000
 FTH  HC8   C8   C19   110.98  3.000
 FTH  HC8   C8   N9    106.92  3.000
 FTH  C19   C8   N9    112.84  3.000
 FTH  HC8   C8   C7    109.35  3.000
 FTH  C19   C8   C7    107.72  3.000
 FTH  N9    C8   C7    108.99  3.000
 FTH  HN9   N9   C10   110.40  3.000
 FTH  HN9   N9   C8    110.48  3.000
 FTH  C10   N9   C8    116.04  3.000
 FTH  H102  C10  H101  105.77  3.000
 FTH  H102  C10  C11   109.29  3.000
 FTH  H101  C10  C11   107.94  3.000
 FTH  H102  C10  N9    114.14  3.000
 FTH  H101  C10  N9    108.13  3.000
 FTH  C11   C10  N9    111.24  3.000
 FTH  C18   C11  C12   119.01  3.000
 FTH  C18   C11  C10   120.41  3.000
 FTH  C12   C11  C10   120.57  3.000
 FTH  HC12  C12  C13   119.99  3.000
 FTH  HC12  C12  C11   119.26  3.000
 FTH  C13   C12  C11   120.74  3.000
 FTH  HC13  C13  C14   120.05  3.000
 FTH  HC13  C13  C12   120.31  3.000
 FTH  C14   C13  C12   119.64  3.000
 FTH  C17   C14  C15   119.92  3.000
 FTH  C17   C14  C13   120.21  3.000
 FTH  C15   C14  C13   119.87  3.000
 FTH  N16   C15  C14   180.00  3.000
 FTH  HC17  C17  C18   120.35  3.000
 FTH  HC17  C17  C14   120.22  3.000
 FTH  C18   C17  C14   119.43  3.000
 FTH  HC18  C18  C17   119.21  3.000
 FTH  HC18  C18  C11   119.82  3.000
 FTH  C17   C18  C11   120.97  3.000
 FTH  N21   C19  O20   121.76  3.000
 FTH  N21   C19  C8    119.33  3.000
 FTH  O20   C19  C8    118.87  3.000
 FTH  C26   N21  C22   113.58  3.000
 FTH  C26   N21  C19   119.48  3.000
 FTH  C22   N21  C19   126.94  3.000
 FTH  H222  C22  H221  106.20  3.000
 FTH  H222  C22  C23   110.61  3.000
 FTH  H221  C22  C23   109.37  3.000
 FTH  H222  C22  N21   111.50  3.000
 FTH  H221  C22  N21   108.49  3.000
 FTH  C23   C22  N21   110.52  3.000
 FTH  H232  C23  H231  106.75  3.000
 FTH  H232  C23  C24   109.98  3.000
 FTH  H231  C23  C24   109.97  3.000
 FTH  H232  C23  C22   111.41  3.000
 FTH  H231  C23  C22   109.23  3.000
 FTH  C24   C23  C22   109.45  3.000
 FTH  C37   C24  C25   119.42  3.000
 FTH  C37   C24  C23   117.52  3.000
 FTH  C25   C24  C23   123.05  3.000
 FTH  C27   C25  C26   115.50  3.000
 FTH  C27   C25  C24   122.75  3.000
 FTH  C26   C25  C24   121.74  3.000
 FTH  H262  C26  H261  106.23  3.000
 FTH  H262  C26  C25   108.80  3.000
 FTH  H261  C26  C25   108.63  3.000
 FTH  H262  C26  N21   110.83  3.000
 FTH  H261  C26  N21   109.53  3.000
 FTH  C25   C26  N21   112.60  3.000
 FTH  C36   C27  C28   120.13  3.000
 FTH  C36   C27  C25   120.66  3.000
 FTH  C28   C27  C25   119.20  3.000
 FTH  HC28  C28  C29   119.32  3.000
 FTH  HC28  C28  C27   119.73  3.000
 FTH  C29   C28  C27   120.95  3.000
 FTH  HC29  C29  C30   120.42  3.000
 FTH  HC29  C29  C28   119.46  3.000
 FTH  C30   C29  C28   120.12  3.000
 FTH  HC30  C30  C31   118.93  3.000
 FTH  HC30  C30  C29   120.43  3.000
 FTH  C31   C30  C29   120.64  3.000
 FTH  C36   C31  C32   119.22  3.000
 FTH  C36   C31  C30   119.52  3.000
 FTH  C32   C31  C30   121.26  3.000
 FTH  HC32  C32  C33   120.42  3.000
 FTH  HC32  C32  C31   118.76  3.000
 FTH  C33   C32  C31   120.82  3.000
 FTH  HC33  C33  C34   119.76  3.000
 FTH  HC33  C33  C32   120.23  3.000
 FTH  C34   C33  C32   120.01  3.000
 FTH  HC34  C34  C35   119.79  3.000
 FTH  HC34  C34  C33   119.67  3.000
 FTH  C35   C34  C33   120.54  3.000
 FTH  HC35  C35  C36   119.74  3.000
 FTH  HC35  C35  C34   119.44  3.000
 FTH  C36   C35  C34   120.82  3.000
 FTH  C35   C36  C31   118.59  3.000
 FTH  C35   C36  C27   122.78  3.000
 FTH  C31   C36  C27   118.63  3.000
 FTH  N38   C37  C24   180.00  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
 FTH  CONST_01  C5    N4   C3   N2      0.00   0.0  0
 FTH  CONST_02  N4    C5   C6   N2      0.00   0.0  0
 FTH  CONST_03  C5    C6   N2   C3      0.00   0.0  0
 FTH  CONST_04  C6    C5   N4   C3      0.00   0.0  0
 FTH  CONST_05  C6    N2   C3   N4      0.00   0.0  0
 FTH  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 FTH  CONST_07  C14   C17  C18  C11     0.00   0.0  0
 FTH  CONST_08  C17   C18  C11  C12     0.00   0.0  0
 FTH  CONST_09  C17   C14  C13  C12     0.00   0.0  0
 FTH  CONST_10  C18   C11  C12  C13     0.00   0.0  0
 FTH  CONST_11  C18   C17  C14  C13     0.00   0.0  0
 FTH  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 FTH  CONST_13  C30   C31  C36  C27     0.00   0.0  0
 FTH  CONST_14  C32   C31  C36  C27   180.00   0.0  0
 FTH  CONST_15  C34   C35  C36  C27   180.00   0.0  0
 FTH  CONST_16  C31   C36  C27  C28     0.00   0.0  0
 FTH  CONST_17  C35   C36  C27  C28   180.00   0.0  0
 FTH  CONST_18  C31   C30  C29  C28     0.00   0.0  0
 FTH  CONST_19  C36   C27  C28  C29     0.00   0.0  0
 FTH  CONST_20  C32   C31  C30  C29   180.00   0.0  0
 FTH  CONST_21  C36   C31  C30  C29     0.00   0.0  0
 FTH  CONST_22  C33   C32  C31  C30   180.00   0.0  0
 FTH  CONST_23  C35   C36  C31  C30   180.00   0.0  0
 FTH  CONST_24  C34   C33  C32  C31     0.00   0.0  0
 FTH  CONST_25  C34   C35  C36  C31     0.00   0.0  0
 FTH  CONST_26  C35   C36  C31  C32     0.00   0.0  0
 FTH  CONST_27  C35   C34  C33  C32     0.00   0.0  0
 FTH  CONST_28  C36   C31  C32  C33     0.00   0.0  0
 FTH  CONST_29  C36   C35  C34  C33     0.00   0.0  0
 FTH  CONST_30  C29   C28  C27  C25   180.00   0.0  0
 FTH  CONST_31  C31   C36  C27  C25   180.00   0.0  0
 FTH  CONST_32  C35   C36  C27  C25     0.00   0.0  0
 FTH  CONST_33  N4    C3   N2   C1    180.00   0.0  0
 FTH  CONST_34  C5    C6   N2   C1    180.00   0.0  0
 FTH  CONST_35  C7    C6   N2   C3    180.00   0.0  0
 FTH  CONST_36  C7    C6   C5   N4    180.00   0.0  0
 FTH  CONST_37  C13   C12  C11  C10   180.00   0.0  0
 FTH  CONST_38  C17   C18  C11  C10   180.00   0.0  0
 FTH  CONST_39  C15   C14  C13  C12   180.00   0.0  0
 FTH  CONST_40  C18   C17  C14  C15   180.00   0.0  0
 FTH  CONST_41  HC5   C5   C6   N2    180.00   0.0  0
 FTH  CONST_42  HC3   C3   N4   C5    180.00   0.0  0
 FTH  CONST_43  HC13  C13  C12  C11   180.00   0.0  0
 FTH  CONST_44  HC17  C17  C18  C11   180.00   0.0  0
 FTH  CONST_45  HC18  C18  C11  C12   180.00   0.0  0
 FTH  CONST_46  HC12  C12  C13  C14   180.00   0.0  0
 FTH  CONST_47  HC28  C28  C27  C25     0.00   0.0  0
 FTH  CONST_48  HC29  C29  C28  C27   180.00   0.0  0
 FTH  CONST_49  HC35  C35  C36  C27     0.00   0.0  0
 FTH  CONST_50  HC30  C30  C29  C28   180.00   0.0  0
 FTH  CONST_51  HC32  C32  C31  C30     0.00   0.0  0
 FTH  CONST_52  HC33  C33  C32  C31   180.00   0.0  0
 FTH  CONST_53  HC34  C34  C33  C32   180.00   0.0  0
 FTH  CONST_54  C22   N21  C19  C8      0.00   0.0  0
 FTH  CONST_55  C26   N21  C19  C8    180.00   0.0  0
 FTH  CONST_56  C22   N21  C19  O20   180.00   0.0  0
 FTH  CONST_57  C26   N21  C19  O20     0.00   0.0  0
 FTH  Var_01    C24   C23  C22  N21    48.17  30.0  1
 FTH  Var_02    C24   C25  C26  N21    -8.65  30.0  1
 FTH  Var_03    C25   C26  N21  C22    42.42  30.0  1
 FTH  Var_04    C25   C24  C23  C22   -16.43  30.0  1
 FTH  Var_05    C26   N21  C22  C23   -64.05  30.0  1
 FTH  Var_06    C26   C25  C24  C23    -3.39  30.0  1
 FTH  Var_07    C28   C27  C25  C24   101.85  30.0  2
 FTH  Var_08    C8    C7   C6   N2    -84.56  30.0  2
 FTH  Var_09    C12   C11  C10  N9     34.17  30.0  2
 FTH  Var_10    HC11  C1   N2   C3    130.52  30.0  2
 FTH  Var_11    C11   C10  N9   C8   -162.33  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
 FTH  chir_01  C8  C7  N9  C19  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
 FTH  plan-1  C1    0.020
 FTH  plan-1  N2    0.020
 FTH  plan-1  C3    0.020
 FTH  plan-1  N4    0.020
 FTH  plan-1  C5    0.020
 FTH  plan-1  C6    0.020
 FTH  plan-1  C7    0.020
 FTH  plan-1  HC3   0.020
 FTH  plan-1  HC5   0.020
 FTH  plan-2  C10   0.020
 FTH  plan-2  C11   0.020
 FTH  plan-2  C12   0.020
 FTH  plan-2  C13   0.020
 FTH  plan-2  C14   0.020
 FTH  plan-2  C15   0.020
 FTH  plan-2  N16   0.020
 FTH  plan-2  C17   0.020
 FTH  plan-2  C18   0.020
 FTH  plan-2  HC12  0.020
 FTH  plan-2  HC13  0.020
 FTH  plan-2  HC17  0.020
 FTH  plan-2  HC18  0.020
 FTH  plan-3  C25   0.020
 FTH  plan-3  C27   0.020
 FTH  plan-3  C28   0.020
 FTH  plan-3  C29   0.020
 FTH  plan-3  C30   0.020
 FTH  plan-3  C31   0.020
 FTH  plan-3  C32   0.020
 FTH  plan-3  C33   0.020
 FTH  plan-3  C34   0.020
 FTH  plan-3  C35   0.020
 FTH  plan-3  C36   0.020
 FTH  plan-3  HC28  0.020
 FTH  plan-3  HC29  0.020
 FTH  plan-3  HC30  0.020
 FTH  plan-3  HC32  0.020
 FTH  plan-3  HC33  0.020
 FTH  plan-3  HC34  0.020
 FTH  plan-3  HC35  0.020
 FTH  plan-4  C8    0.020
 FTH  plan-4  C19   0.020
 FTH  plan-4  O20   0.020
 FTH  plan-4  N21   0.020
 FTH  plan-4  C22   0.020
 FTH  plan-4  C26   0.020

