# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 23:50:07 2022
#   Inital geometry file: a 239 line input string
#   Ligand name: ~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)C(N)=O
#
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
 FTO  FTO  '~{tert}-butyl ~{N}-[(2~{S},3~{R},5~{R})-6-[[(2~{S})-1-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-6-oxidanylidene-1-phenyl-5-(phenylmethyl)hexan-2-yl]carbamate'  peptide  101  49  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FTO
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
 FTO  O47  O  O     0  -0.512  163.0843  177.1120  153.4121
 FTO  C04  C  C     0   0.758  162.0544  176.5631  153.0757
 FTO  O03  O  O2    0  -0.504  160.9713  177.1696  152.5872
 FTO  C02  C  CT    0   0.195  160.8915  178.6042  152.3886
 FTO  C01  C  CH3   0  -0.670  161.0481  179.3503  153.7084
 FTO  C48  C  CH3   0  -0.670  161.9038  179.0696  151.3490
 FTO  C49  C  CH3   0  -0.663  159.4777  178.7979  151.8536
 FTO  N05  N  NH1   0  -0.657  161.8419  175.2309  153.1289
 FTO  C06  C  CH1   0  -0.102  162.7658  174.2806  153.7008
 FTO  C07  C  CH1   0   0.060  163.2148  173.2893  152.6071
 FTO  O39  O  OH1   0  -0.667  163.9759  172.2294  153.1429
 FTO  C40  C  CH2   0  -0.541  162.1164  173.5880  154.9080
 FTO  C41  C  CR6   0   0.150  161.6868  174.5865  155.9453
 FTO  C42  C  CR16  0  -0.313  160.3891  175.0918  155.9665
 FTO  C43  C  CR16  0  -0.304  162.6011  175.0675  156.8804
 FTO  C44  C  CR16  0  -0.240  160.0125  176.0528  156.8960
 FTO  C45  C  CR16  0  -0.238  162.2302  176.0275  157.8120
 FTO  C46  C  CR16  0  -0.271  160.9335  176.5251  157.8217
 FTO  C08  C  CH2   0  -0.446  164.0769  174.0035  151.5747
 FTO  C09  C  CH1   0  -0.381  164.4363  173.1560  150.3551
 FTO  C10  C  C     0   0.597  165.5047  173.8582  149.5361
 FTO  O31  O  O     0  -0.486  165.5227  175.0726  149.3889
 FTO  C32  C  CH2   0  -0.533  163.2302  172.8107  149.4458
 FTO  C33  C  CR6   0   0.142  162.5225  173.9900  148.8363
 FTO  C34  C  CR16  0  -0.319  162.8883  174.4691  147.5801
 FTO  C35  C  CR16  0  -0.314  161.4844  174.6319  149.5096
 FTO  C36  C  CR16  0  -0.248  162.2517  175.5687  147.0214
 FTO  C37  C  CR16  0  -0.248  160.8476  175.7364  148.9590
 FTO  C38  C  CR16  0  -0.274  161.2321  176.2116  147.7119
 FTO  N11  N  NH1   0  -0.634  166.4288  173.0557  148.9738
 FTO  C12  C  CH1   0  -0.216  167.4378  173.5675  148.0827
 FTO  C13  C  C     0   0.580  166.8452  173.8156  146.6955
 FTO  O26  O  O     0  -0.489  165.9166  173.1508  146.2596
 FTO  C27  C  CH2   0  -0.434  168.6539  172.6335  148.0320
 FTO  C28  C  CH1   0  -0.249  168.4732  171.2765  147.3305
 FTO  C30  C  CH3   0  -0.661  168.8445  171.3420  145.8504
 FTO  C29  C  CH3   0  -0.654  169.3221  170.2165  148.0272
 FTO  N14  N  NH1   0  -0.640  167.4494  174.7857  145.9961
 FTO  C15  C  CH1   0  -0.182  167.0946  175.1184  144.6431
 FTO  C16  C  C     0   0.519  168.2645  175.8796  144.0219
 FTO  O18  O  O     0  -0.470  169.1514  176.3614  144.7091
 FTO  C19  C  CH2   0  -0.539  165.7934  175.9471  144.5515
 FTO  C20  C  CR6   0   0.130  165.8754  177.2666  145.2629
 FTO  C22  C  CR16  0  -0.301  166.2365  178.4273  144.5813
 FTO  C21  C  CR16  0  -0.317  165.6108  177.3511  146.6285
 FTO  C24  C  CR16  0  -0.241  166.3362  179.6419  145.2469
 FTO  C23  C  CR16  0  -0.245  165.7088  178.5637  147.2974
 FTO  C25  C  CR16  0  -0.268  166.0741  179.7133  146.6088
 FTO  N17  N  NH2   0  -0.799  168.2150  175.9932  142.6905
 FTO  H1   H  HCH3  0   0.244  162.0632  179.3018  154.0947
 FTO  H2   H  HCH3  0   0.233  160.7974  180.4008  153.5566
 FTO  H3   H  HCH3  0   0.232  160.3668  178.9537  154.4634
 FTO  H4   H  HCH3  0   0.243  162.9291  178.9970  151.7046
 FTO  H5   H  HCH3  0   0.233  161.8116  178.4912  150.4276
 FTO  H6   H  HCH3  0   0.233  161.7101  180.1143  151.1034
 FTO  H7   H  HCH3  0   0.230  159.3002  179.8544  151.6544
 FTO  H8   H  HCH3  0   0.241  159.3267  178.2519  150.9207
 FTO  H9   H  HCH3  0   0.235  158.7311  178.4623  152.5749
 FTO  H10  H  HNH1  0   0.396  160.9284  174.8891  152.8706
 FTO  H11  H  HCH1  0   0.256  163.6400  174.8356  154.0487
 FTO  H12  H  HCH1  0   0.212  162.3037  172.9014  152.1277
 FTO  H13  H  HOH1  0   0.455  163.3815  171.5722  153.5158
 FTO  H14  H  HCH2  0   0.250  161.2547  173.0039  154.5688
 FTO  H15  H  HCH2  0   0.256  162.8281  172.8880  155.3483
 FTO  H16  H  HCR6  0   0.245  159.6619  174.7259  155.2509
 FTO  H17  H  HCR6  0   0.244  163.6153  174.6841  156.8794
 FTO  H18  H  HCR6  0   0.250  158.9981  176.4314  156.8982
 FTO  H19  H  HCR6  0   0.250  162.9543  176.3862  158.5326
 FTO  H20  H  HCR6  0   0.251  160.6419  177.2729  158.5479
 FTO  H21  H  HCH2  0   0.244  164.9973  174.3209  152.0759
 FTO  H22  H  HCH2  0   0.252  163.5742  174.9155  151.2544
 FTO  H23  H  HCH1  0   0.264  164.8379  172.1992  150.7015
 FTO  H24  H  HCH2  0   0.263  162.5228  172.2227  150.0344
 FTO  H25  H  HCH2  0   0.261  163.5848  172.1494  148.6516
 FTO  H26  H  HCR6  0   0.261  163.6806  173.9768  147.0299
 FTO  H27  H  HCR6  0   0.248  161.1670  174.2595  150.4756
 FTO  H28  H  HCR6  0   0.250  162.5548  175.9249  146.0445
 FTO  H29  H  HCR6  0   0.256  160.0491  176.2230  149.5050
 FTO  H30  H  HCR6  0   0.250  160.7359  177.0707  147.2791
 FTO  H31  H  HNH1  0   0.404  166.3445  172.0579  149.0894
 FTO  H32  H  HCH1  0   0.279  167.7854  174.5214  148.4873
 FTO  H33  H  HCH2  0   0.254  168.9534  172.4767  149.0721
 FTO  H34  H  HCH2  0   0.248  169.4808  173.1761  147.5657
 FTO  H35  H  HCH1  0   0.225  167.4263  170.9614  147.4042
 FTO  H36  H  HCH3  0   0.227  168.6907  170.3743  145.3705
 FTO  H37  H  HCH3  0   0.236  168.2597  172.0738  145.2944
 FTO  H38  H  HCH3  0   0.215  169.8983  171.6058  145.7346
 FTO  H39  H  HCH3  0   0.227  169.0313  170.0976  149.0722
 FTO  H40  H  HCH3  0   0.226  169.2220  169.2459  147.5392
 FTO  H41  H  HCH3  0   0.216  170.3797  170.4905  148.0060
 FTO  H42  H  HNH1  0   0.402  168.1930  175.3251  146.4159
 FTO  H43  H  HCH1  0   0.289  166.9381  174.1946  144.0774
 FTO  H44  H  HCH2  0   0.265  165.5502  176.0962  143.4977
 FTO  H45  H  HCH2  0   0.278  164.9888  175.3421  144.9723
 FTO  H46  H  HCR6  0   0.245  166.4381  178.3818  143.5172
 FTO  H47  H  HCR6  0   0.263  165.3190  176.4629  147.1743
 FTO  H48  H  HCR6  0   0.251  166.6149  180.5336  144.7000
 FTO  H49  H  HCR6  0   0.249  165.4962  178.6110  148.3581
 FTO  H50  H  HCR6  0   0.251  166.1479  180.6600  147.1284
 FTO  H51  H  HNH2  0   0.405  168.9269  176.5092  142.1990
 FTO  H52  H  HNH2  0   0.413  167.4990  175.5527  142.1376

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
 FTO  N17  C16  single    1.337  0.020  1.337
 FTO  C22  C24  aromatic  1.389  0.020  1.389
 FTO  C22  C20  aromatic  1.394  0.020  1.394
 FTO  C16  O18  double    1.221  0.020  1.221
 FTO  C16  C15  single    1.528  0.020  1.528
 FTO  C24  C25  aromatic  1.389  0.020  1.389
 FTO  C19  C15  single    1.545  0.020  1.545
 FTO  C19  C20  single    1.501  0.020  1.501
 FTO  C15  N14  single    1.438  0.020  1.438
 FTO  C20  C21  aromatic  1.394  0.020  1.394
 FTO  C25  C23  aromatic  1.389  0.020  1.389
 FTO  N14  C13  single    1.340  0.020  1.340
 FTO  C21  C23  aromatic  1.388  0.020  1.388
 FTO  O26  C13  double    1.222  0.020  1.222
 FTO  C13  C12  single    1.529  0.020  1.529
 FTO  C30  C28  single    1.527  0.020  1.527
 FTO  C36  C34  aromatic  1.388  0.020  1.388
 FTO  C36  C38  aromatic  1.389  0.020  1.389
 FTO  C28  C27  single    1.538  0.020  1.538
 FTO  C28  C29  single    1.526  0.020  1.526
 FTO  C12  C27  single    1.534  0.020  1.534
 FTO  C12  N11  single    1.440  0.020  1.440
 FTO  C34  C33  aromatic  1.393  0.020  1.393
 FTO  C38  C37  aromatic  1.389  0.020  1.389
 FTO  N11  C10  single    1.347  0.020  1.347
 FTO  C33  C32  single    1.504  0.020  1.504
 FTO  C33  C35  aromatic  1.394  0.020  1.394
 FTO  C37  C35  aromatic  1.389  0.020  1.389
 FTO  C32  C09  single    1.550  0.020  1.550
 FTO  C10  O31  double    1.223  0.020  1.223
 FTO  C10  C09  single    1.518  0.020  1.518
 FTO  C09  C08  single    1.528  0.020  1.528
 FTO  C08  C07  single    1.523  0.020  1.523
 FTO  C49  C02  single    1.524  0.020  1.524
 FTO  C07  O39  single    1.411  0.020  1.411
 FTO  C07  C06  single    1.543  0.020  1.543
 FTO  O03  C02  single    1.451  0.020  1.451
 FTO  O03  C04  single    1.334  0.020  1.334
 FTO  C48  C02  single    1.524  0.020  1.524
 FTO  C02  C01  single    1.524  0.020  1.524
 FTO  C04  N05  single    1.350  0.020  1.350
 FTO  C04  O47  double    1.215  0.020  1.215
 FTO  N05  C06  single    1.443  0.020  1.443
 FTO  C06  C40  single    1.536  0.020  1.536
 FTO  C40  C41  single    1.502  0.020  1.502
 FTO  C42  C41  aromatic  1.393  0.020  1.393
 FTO  C42  C44  aromatic  1.389  0.020  1.389
 FTO  C41  C43  aromatic  1.393  0.020  1.393
 FTO  C44  C46  aromatic  1.389  0.020  1.389
 FTO  C43  C45  aromatic  1.388  0.020  1.388
 FTO  C46  C45  aromatic  1.389  0.020  1.389
 FTO  C01  H1   single    0.970  0.020  1.090
 FTO  C01  H2   single    0.970  0.020  1.090
 FTO  C01  H3   single    0.970  0.020  1.090
 FTO  C48  H4   single    0.970  0.020  1.090
 FTO  C48  H5   single    0.970  0.020  1.090
 FTO  C48  H6   single    0.970  0.020  1.090
 FTO  C49  H7   single    0.970  0.020  1.090
 FTO  C49  H8   single    0.970  0.020  1.090
 FTO  C49  H9   single    0.970  0.020  1.090
 FTO  N05  H10  single    0.860  0.020  1.020
 FTO  C06  H11  single    0.970  0.020  1.090
 FTO  C07  H12  single    0.970  0.020  1.090
 FTO  O39  H13  single    0.850  0.020  0.980
 FTO  C40  H14  single    0.970  0.020  1.090
 FTO  C40  H15  single    0.970  0.020  1.090
 FTO  C42  H16  single    0.930  0.020  1.080
 FTO  C43  H17  single    0.930  0.020  1.080
 FTO  C44  H18  single    0.930  0.020  1.080
 FTO  C45  H19  single    0.930  0.020  1.080
 FTO  C46  H20  single    0.930  0.020  1.080
 FTO  C08  H21  single    0.970  0.020  1.090
 FTO  C08  H22  single    0.970  0.020  1.090
 FTO  C09  H23  single    0.970  0.020  1.090
 FTO  C32  H24  single    0.970  0.020  1.090
 FTO  C32  H25  single    0.970  0.020  1.090
 FTO  C34  H26  single    0.930  0.020  1.080
 FTO  C35  H27  single    0.930  0.020  1.080
 FTO  C36  H28  single    0.930  0.020  1.080
 FTO  C37  H29  single    0.930  0.020  1.080
 FTO  C38  H30  single    0.930  0.020  1.080
 FTO  N11  H31  single    0.860  0.020  1.020
 FTO  C12  H32  single    0.970  0.020  1.090
 FTO  C27  H33  single    0.970  0.020  1.090
 FTO  C27  H34  single    0.970  0.020  1.090
 FTO  C28  H35  single    0.970  0.020  1.090
 FTO  C30  H36  single    0.970  0.020  1.090
 FTO  C30  H37  single    0.970  0.020  1.090
 FTO  C30  H38  single    0.970  0.020  1.090
 FTO  C29  H39  single    0.970  0.020  1.090
 FTO  C29  H40  single    0.970  0.020  1.090
 FTO  C29  H41  single    0.970  0.020  1.090
 FTO  N14  H42  single    0.860  0.020  1.020
 FTO  C15  H43  single    0.970  0.020  1.090
 FTO  C19  H44  single    0.970  0.020  1.090
 FTO  C19  H45  single    0.970  0.020  1.090
 FTO  C22  H46  single    0.930  0.020  1.080
 FTO  C21  H47  single    0.930  0.020  1.080
 FTO  C24  H48  single    0.930  0.020  1.080
 FTO  C23  H49  single    0.930  0.020  1.080
 FTO  C25  H50  single    0.930  0.020  1.080
 FTO  N17  H51  single    0.860  0.020  1.020
 FTO  N17  H52  single    0.860  0.020  1.020

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
 FTO  N05  C04  O03  109.59  3.000
 FTO  N05  C04  O47  124.64  3.000
 FTO  O03  C04  O47  125.77  3.000
 FTO  C02  O03  C04  122.99  3.000
 FTO  C49  C02  C48  109.75  3.000
 FTO  C48  C02  C01  111.90  3.000
 FTO  C49  C02  C01  109.70  3.000
 FTO  C01  C02  O03  111.10  3.000
 FTO  C48  C02  O03  111.03  3.000
 FTO  C49  C02  O03  102.99  3.000
 FTO  H3   C01  H2   107.62  3.000
 FTO  H3   C01  H1   108.72  3.000
 FTO  H2   C01  H1   107.88  3.000
 FTO  H3   C01  C02  110.91  3.000
 FTO  H2   C01  C02  109.11  3.000
 FTO  H1   C01  C02  112.45  3.000
 FTO  H6   C48  H5   107.60  3.000
 FTO  H6   C48  H4   107.76  3.000
 FTO  H5   C48  H4   108.67  3.000
 FTO  H6   C48  C02  109.16  3.000
 FTO  H5   C48  C02  110.97  3.000
 FTO  H4   C48  C02  112.51  3.000
 FTO  H9   C49  H8   108.46  3.000
 FTO  H9   C49  H7   107.91  3.000
 FTO  H8   C49  H7   107.84  3.000
 FTO  H9   C49  C02  111.32  3.000
 FTO  H8   C49  C02  111.40  3.000
 FTO  H7   C49  C02  109.78  3.000
 FTO  H10  N05  C06  117.25  3.000
 FTO  H10  N05  C04  117.82  3.000
 FTO  C06  N05  C04  124.37  3.000
 FTO  H11  C06  C40  108.49  3.000
 FTO  H11  C06  C07  108.62  3.000
 FTO  C40  C06  C07  112.99  3.000
 FTO  H11  C06  N05  107.69  3.000
 FTO  C40  C06  N05  109.74  3.000
 FTO  C07  C06  N05  109.17  3.000
 FTO  H12  C07  C08  109.81  3.000
 FTO  H12  C07  O39  110.33  3.000
 FTO  C08  C07  O39  107.73  3.000
 FTO  H12  C07  C06  107.12  3.000
 FTO  O39  C07  C06  111.75  3.000
 FTO  C08  C07  C06  110.12  3.000
 FTO  H13  O39  C07  109.11  3.000
 FTO  H15  C40  H14  107.22  3.000
 FTO  H15  C40  C41  109.53  3.000
 FTO  H14  C40  C41  110.09  3.000
 FTO  H15  C40  C06  109.31  3.000
 FTO  H14  C40  C06  109.26  3.000
 FTO  C41  C40  C06  111.34  3.000
 FTO  C43  C41  C42  118.42  3.000
 FTO  C43  C41  C40  120.34  3.000
 FTO  C42  C41  C40  121.20  3.000
 FTO  H16  C42  C44  119.57  3.000
 FTO  H16  C42  C41  119.51  3.000
 FTO  C44  C42  C41  120.92  3.000
 FTO  H17  C43  C45  119.67  3.000
 FTO  H17  C43  C41  119.41  3.000
 FTO  C45  C43  C41  120.92  3.000
 FTO  H18  C44  C46  120.07  3.000
 FTO  H18  C44  C42  119.83  3.000
 FTO  C46  C44  C42  120.10  3.000
 FTO  H19  C45  C46  120.07  3.000
 FTO  H19  C45  C43  119.81  3.000
 FTO  C46  C45  C43  120.12  3.000
 FTO  H20  C46  C45  120.24  3.000
 FTO  H20  C46  C44  120.24  3.000
 FTO  C45  C46  C44  119.52  3.000
 FTO  H22  C08  H21  106.24  3.000
 FTO  H22  C08  C09  109.76  3.000
 FTO  H21  C08  C09  109.17  3.000
 FTO  H22  C08  C07  109.31  3.000
 FTO  H21  C08  C07  107.55  3.000
 FTO  C09  C08  C07  114.47  3.000
 FTO  H23  C09  C32  106.06  3.000
 FTO  H23  C09  C10  108.48  3.000
 FTO  C32  C09  C10  109.53  3.000
 FTO  H23  C09  C08  108.59  3.000
 FTO  C10  C09  C08  109.85  3.000
 FTO  C32  C09  C08  114.14  3.000
 FTO  N11  C10  O31  122.08  3.000
 FTO  O31  C10  C09  122.30  3.000
 FTO  N11  C10  C09  115.62  3.000
 FTO  H25  C32  H24  106.03  3.000
 FTO  H25  C32  C33  109.43  3.000
 FTO  H24  C32  C33  109.62  3.000
 FTO  H25  C32  C09  107.99  3.000
 FTO  H24  C32  C09  107.93  3.000
 FTO  C33  C32  C09  115.42  3.000
 FTO  C35  C33  C34  118.21  3.000
 FTO  C35  C33  C32  121.04  3.000
 FTO  C34  C33  C32  120.75  3.000
 FTO  H26  C34  C36  119.43  3.000
 FTO  H26  C34  C33  119.59  3.000
 FTO  C36  C34  C33  120.99  3.000
 FTO  H27  C35  C37  119.52  3.000
 FTO  H27  C35  C33  119.40  3.000
 FTO  C37  C35  C33  121.08  3.000
 FTO  H28  C36  C38  120.10  3.000
 FTO  H28  C36  C34  119.68  3.000
 FTO  C38  C36  C34  120.22  3.000
 FTO  H29  C37  C38  120.21  3.000
 FTO  H29  C37  C35  119.71  3.000
 FTO  C38  C37  C35  120.08  3.000
 FTO  H30  C38  C37  120.25  3.000
 FTO  H30  C38  C36  120.33  3.000
 FTO  C37  C38  C36  119.42  3.000
 FTO  H31  N11  C12  118.77  3.000
 FTO  H31  N11  C10  118.98  3.000
 FTO  C12  N11  C10  121.82  3.000
 FTO  H32  C12  C27  106.95  3.000
 FTO  H32  C12  C13  108.52  3.000
 FTO  C27  C12  C13  112.09  3.000
 FTO  H32  C12  N11  107.70  3.000
 FTO  C27  C12  N11  111.06  3.000
 FTO  C13  C12  N11  110.33  3.000
 FTO  N14  C13  O26  123.38  3.000
 FTO  O26  C13  C12  121.99  3.000
 FTO  N14  C13  C12  114.60  3.000
 FTO  H34  C27  H33  105.64  3.000
 FTO  H34  C27  C28  109.39  3.000
 FTO  H33  C27  C28  109.84  3.000
 FTO  H34  C27  C12  108.14  3.000
 FTO  H33  C27  C12  105.84  3.000
 FTO  C28  C27  C12  117.33  3.000
 FTO  H35  C28  C29  107.52  3.000
 FTO  H35  C28  C30  108.05  3.000
 FTO  C29  C28  C30  109.69  3.000
 FTO  H35  C28  C27  109.58  3.000
 FTO  C29  C28  C27  109.83  3.000
 FTO  C30  C28  C27  112.06  3.000
 FTO  H38  C30  H37  107.55  3.000
 FTO  H38  C30  H36  107.67  3.000
 FTO  H37  C30  H36  107.20  3.000
 FTO  H38  C30  C28  110.34  3.000
 FTO  H37  C30  C28  113.14  3.000
 FTO  H36  C30  C28  110.73  3.000
 FTO  H41  C29  H40  107.65  3.000
 FTO  H41  C29  H39  107.69  3.000
 FTO  H40  C29  H39  107.88  3.000
 FTO  H41  C29  C28  110.81  3.000
 FTO  H40  C29  C28  111.26  3.000
 FTO  H39  C29  C28  111.38  3.000
 FTO  H42  N14  C15  116.69  3.000
 FTO  H42  N14  C13  120.11  3.000
 FTO  C15  N14  C13  123.19  3.000
 FTO  H43  C15  C19  107.55  3.000
 FTO  H43  C15  C16  108.65  3.000
 FTO  C19  C15  C16  110.70  3.000
 FTO  H43  C15  N14  109.05  3.000
 FTO  C19  C15  N14  112.80  3.000
 FTO  C16  C15  N14  108.00  3.000
 FTO  N17  C16  O18  123.63  3.000
 FTO  O18  C16  C15  121.60  3.000
 FTO  N17  C16  C15  114.76  3.000
 FTO  H45  C19  H44  106.48  3.000
 FTO  H45  C19  C20  110.18  3.000
 FTO  H44  C19  C20  110.45  3.000
 FTO  H45  C19  C15  107.50  3.000
 FTO  H44  C19  C15  108.54  3.000
 FTO  C20  C19  C15  113.40  3.000
 FTO  C21  C20  C22  118.55  3.000
 FTO  C21  C20  C19  120.48  3.000
 FTO  C22  C20  C19  120.96  3.000
 FTO  H46  C22  C24  119.60  3.000
 FTO  H46  C22  C20  119.56  3.000
 FTO  C24  C22  C20  120.84  3.000
 FTO  H47  C21  C23  119.52  3.000
 FTO  H47  C21  C20  119.70  3.000
 FTO  C23  C21  C20  120.78  3.000
 FTO  H48  C24  C25  120.11  3.000
 FTO  H48  C24  C22  119.79  3.000
 FTO  C25  C24  C22  120.10  3.000
 FTO  H49  C23  C25  120.08  3.000
 FTO  H49  C23  C21  119.75  3.000
 FTO  C25  C23  C21  120.17  3.000
 FTO  H50  C25  C23  120.25  3.000
 FTO  H50  C25  C24  120.19  3.000
 FTO  C23  C25  C24  119.56  3.000
 FTO  H52  N17  H51  117.33  3.000
 FTO  H52  N17  C16  122.43  3.000
 FTO  H51  N17  C16  120.21  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
 FTO  CONST_01  C46  C44  C42  C41     0.00   0.0  0
 FTO  CONST_02  C46  C45  C43  C41     0.00   0.0  0
 FTO  CONST_03  C45  C43  C41  C42     0.00   0.0  0
 FTO  CONST_04  C45  C46  C44  C42     0.00   0.0  0
 FTO  CONST_05  C44  C42  C41  C43     0.00   0.0  0
 FTO  CONST_06  C44  C46  C45  C43     0.00   0.0  0
 FTO  CONST_07  C38  C36  C34  C33     0.00   0.0  0
 FTO  CONST_08  C38  C37  C35  C33     0.00   0.0  0
 FTO  CONST_09  C37  C38  C36  C34     0.00   0.0  0
 FTO  CONST_10  C37  C35  C33  C34     0.00   0.0  0
 FTO  CONST_11  C36  C34  C33  C35     0.00   0.0  0
 FTO  CONST_12  C36  C38  C37  C35     0.00   0.0  0
 FTO  CONST_13  C25  C24  C22  C20     0.00   0.0  0
 FTO  CONST_14  C25  C23  C21  C20     0.00   0.0  0
 FTO  CONST_15  C23  C25  C24  C22     0.00   0.0  0
 FTO  CONST_16  C23  C21  C20  C22     0.00   0.0  0
 FTO  CONST_17  C24  C22  C20  C21     0.00   0.0  0
 FTO  CONST_18  C24  C25  C23  C21     0.00   0.0  0
 FTO  CONST_19  C44  C42  C41  C40   180.00   0.0  0
 FTO  CONST_20  C45  C43  C41  C40   180.00   0.0  0
 FTO  CONST_21  C36  C34  C33  C32   180.00   0.0  0
 FTO  CONST_22  C37  C35  C33  C32   180.00   0.0  0
 FTO  CONST_23  C24  C22  C20  C19   180.00   0.0  0
 FTO  CONST_24  C23  C21  C20  C19   180.00   0.0  0
 FTO  CONST_25  H18  C44  C42  C41   180.00   0.0  0
 FTO  CONST_26  H19  C45  C43  C41   180.00   0.0  0
 FTO  CONST_27  H17  C43  C41  C42   180.00   0.0  0
 FTO  CONST_28  H20  C46  C44  C42   180.00   0.0  0
 FTO  CONST_29  H16  C42  C41  C43   180.00   0.0  0
 FTO  CONST_30  H28  C36  C34  C33   180.00   0.0  0
 FTO  CONST_31  H29  C37  C35  C33   180.00   0.0  0
 FTO  CONST_32  H30  C38  C36  C34   180.00   0.0  0
 FTO  CONST_33  H27  C35  C33  C34   180.00   0.0  0
 FTO  CONST_34  H26  C34  C33  C35   180.00   0.0  0
 FTO  CONST_35  H48  C24  C22  C20   180.00   0.0  0
 FTO  CONST_36  H49  C23  C21  C20   180.00   0.0  0
 FTO  CONST_37  H50  C25  C24  C22   180.00   0.0  0
 FTO  CONST_38  H47  C21  C20  C22   180.00   0.0  0
 FTO  CONST_39  H46  C22  C20  C21   180.00   0.0  0
 FTO  CONST_40  C12  N11  C10  C09   180.00   0.0  0
 FTO  CONST_41  C12  N11  C10  O31     0.00   0.0  0
 FTO  CONST_42  C15  N14  C13  C12   180.00   0.0  0
 FTO  CONST_43  C15  N14  C13  O26     0.00   0.0  0
 FTO  CONST_44  H31  N11  C10  C09     0.00   0.0  0
 FTO  CONST_45  H42  N14  C13  C12     0.00   0.0  0
 FTO  CONST_46  H51  N17  C16  C15   180.00   0.0  0
 FTO  CONST_47  H52  N17  C16  C15     0.00   0.0  0
 FTO  Var_01    C42  C41  C40  C06    93.87  30.0  2
 FTO  Var_02    C34  C33  C32  C09    92.12  30.0  2
 FTO  Var_03    C22  C20  C19  C15    93.87  30.0  2
 FTO  Var_04    C06  N05  C04  O47     5.61  30.0  2
 FTO  Var_05    C49  C02  O03  C04  -178.83  30.0  3
 FTO  Var_06    N05  C04  O03  C02  -179.13  30.0  3
 FTO  Var_07    C30  C28  C27  C12    91.82  30.0  1
 FTO  Var_08    H7   C49  C02  O03  -179.48  30.0  3
 FTO  Var_09    H4   C48  C02  O03   -69.64  30.0  3
 FTO  Var_10    H1   C01  C02  O03    70.95  30.0  3
 FTO  Var_11    H36  C30  C28  C27  -178.94  30.0  3
 FTO  Var_12    H39  C29  C28  C27    60.38  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
 FTO  chir_01  C06  C07  N05  C40  negativ
 FTO  chir_02  C07  O39  C06  C08  negativ
 FTO  chir_03  C09  C32  C10  C08  negativ
 FTO  chir_04  C12  N11  C27  C13  negativ
 FTO  chir_05  C15  N14  C19  C16  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
 FTO  plan-1  C40  0.020
 FTO  plan-1  C41  0.020
 FTO  plan-1  C42  0.020
 FTO  plan-1  C43  0.020
 FTO  plan-1  C44  0.020
 FTO  plan-1  C45  0.020
 FTO  plan-1  C46  0.020
 FTO  plan-1  H16  0.020
 FTO  plan-1  H17  0.020
 FTO  plan-1  H18  0.020
 FTO  plan-1  H19  0.020
 FTO  plan-1  H20  0.020
 FTO  plan-2  O47  0.020
 FTO  plan-2  C04  0.020
 FTO  plan-2  O03  0.020
 FTO  plan-2  N05  0.020
 FTO  plan-3  C32  0.020
 FTO  plan-3  C33  0.020
 FTO  plan-3  C34  0.020
 FTO  plan-3  C35  0.020
 FTO  plan-3  C36  0.020
 FTO  plan-3  C37  0.020
 FTO  plan-3  C38  0.020
 FTO  plan-3  H26  0.020
 FTO  plan-3  H27  0.020
 FTO  plan-3  H28  0.020
 FTO  plan-3  H29  0.020
 FTO  plan-3  H30  0.020
 FTO  plan-4  C19  0.020
 FTO  plan-4  C20  0.020
 FTO  plan-4  C22  0.020
 FTO  plan-4  C21  0.020
 FTO  plan-4  C24  0.020
 FTO  plan-4  C23  0.020
 FTO  plan-4  C25  0.020
 FTO  plan-4  H46  0.020
 FTO  plan-4  H47  0.020
 FTO  plan-4  H48  0.020
 FTO  plan-4  H49  0.020
 FTO  plan-4  H50  0.020
 FTO  plan-5  C09  0.020
 FTO  plan-5  C10  0.020
 FTO  plan-5  O31  0.020
 FTO  plan-5  N11  0.020
 FTO  plan-5  C12  0.020
 FTO  plan-5  H31  0.020
 FTO  plan-6  C12  0.020
 FTO  plan-6  C13  0.020
 FTO  plan-6  O26  0.020
 FTO  plan-6  N14  0.020
 FTO  plan-6  C15  0.020
 FTO  plan-6  H42  0.020
 FTO  plan-7  C15  0.020
 FTO  plan-7  C16  0.020
 FTO  plan-7  O18  0.020
 FTO  plan-7  N17  0.020
 FTO  plan-7  H51  0.020
 FTO  plan-7  H52  0.020

