# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 12:57:42 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
#
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
 A5T  A5T  (1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide  ligand  75  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A5T
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
 A5T  CLA   CL  CL    0  -0.096  -7.8099  -2.6510  -2.3436
 A5T  C36   C   CR6   0   0.014  -7.5784  -1.3317  -1.2578
 A5T  C33   C   CR6   0  -0.097  -6.5178  -1.3454  -0.3510
 A5T  CLR3  CL  CL    0  -0.075  -5.4985  -2.7271  -0.2942
 A5T  C38   C   CR16  0  -0.237  -8.4683  -0.2725  -1.2956
 A5T  C37   C   CR16  0  -0.239  -8.2978   0.7816  -0.4142
 A5T  C34   C   CR16  0  -0.304  -7.2341   0.7760   0.4697
 A5T  C32   C   CR6   0   0.182  -6.3149  -0.2720   0.5128
 A5T  C29   C   CH2   0  -0.391  -5.2223  -0.1852   1.5639
 A5T  N26   N   NT    0  -0.497  -3.8879  -0.6574   1.2374
 A5T  C28   C   CH1   0  -0.071  -3.4397  -1.8050   2.0083
 A5T  C31   C   CH2   0  -0.478  -2.8716  -3.1056   1.5374
 A5T  C30   C   CH2   0  -0.517  -2.0180  -2.1440   2.3257
 A5T  C22   C   C     0   0.478  -3.0750  -0.1765   0.2337
 A5T  O25   O   O     0  -0.448  -2.2899  -0.9437  -0.2976
 A5T  C20   C   C     0  -0.010  -3.0248   1.2741  -0.1590
 A5T  C23   C   CH1   0  -0.243  -4.1944   2.2409  -0.1038
 A5T  N27   N   NH1   0  -0.564  -4.1962   3.1715  -1.2234
 A5T  C24   C   CH1   0  -0.140  -2.9931   3.9892  -1.1859
 A5T  C21   C   CH2   0  -0.492  -1.7222   3.1358  -1.2080
 A5T  C     C   CH2   0  -0.269  -4.2061   3.0778   1.1844
 A5T  NB    N   NH1   0  -0.588  -3.0709   3.9706   1.2144
 A5T  CA    C   CH2   0  -0.283  -3.0608   4.8497   0.0657
 A5T  C19   C   C     0   0.074  -1.8589   1.7496  -0.6370
 A5T  C18   C   CR6   0   0.080  -0.5674   1.0213  -0.6533
 A5T  C16   C   CR16  0  -0.285   0.0573   0.6886  -1.8512
 A5T  C14   C   CR16  0  -0.304   1.3031   0.0790  -1.8558
 A5T  C17   C   CR16  0  -0.266   0.1084   0.7660   0.5370
 A5T  C15   C   CR16  0  -0.299   1.3563   0.1624   0.5283
 A5T  C13   C   CR6   0   0.123   1.9725  -0.1986  -0.6674
 A5T  C12   C   CH2   0  -0.520   3.3444  -0.8128  -0.6738
 A5T  C10   C   CH2   0  -0.459   4.4427   0.2517  -0.6856
 A5T  C8    C   CH2   0  -0.160   5.8152  -0.3827  -0.6816
 A5T  O5    O   O2    0  -0.480   6.7947   0.6660  -0.6897
 A5T  C3    C   CR6   0   0.285   8.0621   0.2691  -0.4812
 A5T  C6    C   CR6   0   0.478   8.9003  -0.0478  -1.5445
 A5T  F1    F   F     0  -0.303   8.3996   0.0206  -2.7824
 A5T  C2    C   CR6   0  -0.333   8.5834   0.1789   0.8074
 A5T  CL11  CL  CL    0  -0.052   7.5926   0.5587   2.1540
 A5T  C4    C   CR6   0   0.605   9.9050  -0.1929   0.9979
 A5T  F2    F   F     0  -0.295  10.3775  -0.2603   2.2435
 A5T  C7    C   CR16  0  -0.417  10.7249  -0.4936  -0.0685
 A5T  C9    C   CR16  0  -0.402  10.2150  -0.4176  -1.3569
 A5T  H38   H   HCR6  0   0.290  -9.2852  -0.2776  -2.0036
 A5T  H37   H   HCR6  0   0.276  -8.9898   1.6119  -0.4265
 A5T  H34   H   HCR6  0   0.276  -7.1007   1.6141   1.1441
 A5T  H29   H   HCH2  0   0.272  -5.2029   0.8394   1.9307
 A5T  H29A  H   HCH2  0   0.301  -5.5600  -0.7691   2.4202
 A5T  H28   H   HCH1  0   0.264  -4.0926  -1.9176   2.8633
 A5T  H31   H   HCH2  0   0.241  -3.2364  -4.0011   2.0259
 A5T  H31A  H   HCH2  0   0.256  -2.6302  -3.2328   0.4944
 A5T  H30   H   HCH2  0   0.264  -1.2156  -1.6512   1.7962
 A5T  H30A  H   HCH2  0   0.249  -1.7920  -2.3669   3.3612
 A5T  H23   H   HCH1  0   0.267  -5.1326   1.6983  -0.1656
 A5T  HN27  H   HNH1  0   0.350  -4.2324   2.6490  -2.0908
 A5T  H24   H   HCH1  0   0.248  -2.9991   4.6473  -2.0575
 A5T  H21   H   HCH2  0   0.257  -1.3750   3.0141  -2.2414
 A5T  H21A  H   HCH2  0   0.255  -0.9038   3.6488  -0.6944
 A5T  H     H   HCH2  0   0.205  -5.1728   3.6071   1.2211
 A5T  HA    H   HCH2  0   0.234  -4.1553   2.4376   2.0662
 A5T  HNB   H   HNH1  0   0.355  -3.0757   4.5032   2.0733
 A5T  HAA   H   HCH2  0   0.233  -2.1862   5.5014   0.1148
 A5T  HAB   H   HCH2  0   0.200  -3.9531   5.4926   0.0028
 A5T  H16   H   HCR6  0   0.244  -0.4391   0.8888  -2.7934
 A5T  H14   H   HCR6  0   0.242   1.7595  -0.1856  -2.8028
 A5T  H17   H   HCR6  0   0.242  -0.3483   1.0396   1.4804
 A5T  H15   H   HCR6  0   0.241   1.8577  -0.0310   1.4699
 A5T  H12   H   HCH2  0   0.245   3.4693  -1.4514   0.2050
 A5T  H12A  H   HCH2  0   0.245   3.4558  -1.4610  -1.5471
 A5T  H10   H   HCH2  0   0.242   4.3294   0.8866  -1.5686
 A5T  H10A  H   HCH2  0   0.240   4.3377   0.8966   0.1912
 A5T  H8    H   HCH2  0   0.226   5.9409  -1.0077   0.2089
 A5T  H8A   H   HCH2  0   0.232   5.9507  -1.0236  -1.5591
 A5T  H7    H   HCR6  0   0.303  11.7539  -0.7786   0.1028
 A5T  H9    H   HCR6  0   0.301  10.8398  -0.6488  -2.2087

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
 A5T  CLA   C36   single    1.724  0.020  1.724
 A5T  C33   C36   aromatic  1.395  0.020  1.395
 A5T  C36   C38   aromatic  1.384  0.020  1.384
 A5T  CLR3  C33   single    1.718  0.020  1.718
 A5T  C33   C32   aromatic  1.393  0.020  1.393
 A5T  C38   C37   aromatic  1.385  0.020  1.385
 A5T  C38   H38   single    0.930  0.020  1.080
 A5T  C34   C37   aromatic  1.383  0.020  1.383
 A5T  C37   H37   single    0.930  0.020  1.080
 A5T  C32   C34   aromatic  1.395  0.020  1.395
 A5T  C34   H34   single    0.930  0.020  1.080
 A5T  C29   C32   single    1.519  0.020  1.519
 A5T  C29   N26   single    1.453  0.020  1.453
 A5T  C29   H29   single    0.970  0.020  1.090
 A5T  C29   H29A  single    0.970  0.020  1.090
 A5T  C28   N26   single    1.453  0.020  1.453
 A5T  N26   C22   single    1.378  0.020  1.378
 A5T  C28   C31   single    1.495  0.020  1.495
 A5T  C28   C30   single    1.496  0.020  1.496
 A5T  C28   H28   single    0.970  0.020  1.090
 A5T  C31   C30   single    1.508  0.020  1.508
 A5T  C31   H31   single    0.970  0.020  1.090
 A5T  C31   H31A  single    0.970  0.020  1.090
 A5T  C30   H30   single    0.970  0.020  1.090
 A5T  C30   H30A  single    0.970  0.020  1.090
 A5T  C22   C20   single    1.504  0.020  1.504
 A5T  C22   O25   double    1.220  0.020  1.220
 A5T  C19   C20   double    1.347  0.020  1.347
 A5T  C20   C23   single    1.518  0.020  1.518
 A5T  C23   N27   single    1.456  0.020  1.456
 A5T  C23   C     single    1.536  0.020  1.536
 A5T  C23   H23   single    0.970  0.020  1.090
 A5T  C24   N27   single    1.455  0.020  1.455
 A5T  N27   HN27  single    0.890  0.020  1.040
 A5T  C21   C24   single    1.531  0.020  1.531
 A5T  C24   CA    single    1.520  0.020  1.520
 A5T  C24   H24   single    0.970  0.020  1.090
 A5T  C19   C21   single    1.505  0.020  1.505
 A5T  C21   H21   single    0.970  0.020  1.090
 A5T  C21   H21A  single    0.970  0.020  1.090
 A5T  NB    C     single    1.444  0.020  1.444
 A5T  C     H     single    0.970  0.020  1.090
 A5T  C     HA    single    0.970  0.020  1.090
 A5T  NB    CA    single    1.446  0.020  1.446
 A5T  NB    HNB   single    0.890  0.020  1.040
 A5T  CA    HAA   single    0.970  0.020  1.090
 A5T  CA    HAB   single    0.970  0.020  1.090
 A5T  C18   C19   single    1.483  0.020  1.483
 A5T  C17   C18   aromatic  1.392  0.020  1.392
 A5T  C16   C18   aromatic  1.391  0.020  1.391
 A5T  C14   C16   aromatic  1.387  0.020  1.387
 A5T  C16   H16   single    0.930  0.020  1.080
 A5T  C13   C14   aromatic  1.392  0.020  1.392
 A5T  C14   H14   single    0.930  0.020  1.080
 A5T  C15   C17   aromatic  1.386  0.020  1.386
 A5T  C17   H17   single    0.930  0.020  1.080
 A5T  C13   C15   aromatic  1.393  0.020  1.393
 A5T  C15   H15   single    0.930  0.020  1.080
 A5T  C12   C13   single    1.503  0.020  1.503
 A5T  C10   C12   single    1.530  0.020  1.530
 A5T  C12   H12   single    0.970  0.020  1.090
 A5T  C12   H12A  single    0.970  0.020  1.090
 A5T  C10   C8    single    1.512  0.020  1.512
 A5T  C10   H10   single    0.970  0.020  1.090
 A5T  C10   H10A  single    0.970  0.020  1.090
 A5T  O5    C8    single    1.435  0.020  1.435
 A5T  C8    H8    single    0.970  0.020  1.090
 A5T  C8    H8A   single    0.970  0.020  1.090
 A5T  O5    C3    single    1.344  0.020  1.344
 A5T  C2    C3    aromatic  1.393  0.020  1.393
 A5T  C3    C6    aromatic  1.391  0.020  1.391
 A5T  C6    C9    aromatic  1.379  0.020  1.379
 A5T  C6    F1    single    1.337  0.020  1.337
 A5T  CL11  C2    single    1.714  0.020  1.714
 A5T  C2    C4    aromatic  1.386  0.020  1.386
 A5T  F2    C4    single    1.334  0.020  1.334
 A5T  C4    C7    aromatic  1.378  0.020  1.378
 A5T  C7    C9    aromatic  1.388  0.020  1.388
 A5T  C7    H7    single    0.930  0.020  1.080
 A5T  C9    H9    single    0.930  0.020  1.080

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
 A5T  C38   C36  C33   120.93  3.000
 A5T  C38   C36  CLA   118.82  3.000
 A5T  C33   C36  CLA   120.25  3.000
 A5T  C32   C33  CLR3  120.86  3.000
 A5T  C32   C33  C36   120.41  3.000
 A5T  CLR3  C33  C36   118.71  3.000
 A5T  H38   C38  C37   120.91  3.000
 A5T  H38   C38  C36   120.01  3.000
 A5T  C37   C38  C36   119.08  3.000
 A5T  H37   C37  C34   120.18  3.000
 A5T  H37   C37  C38   119.91  3.000
 A5T  C34   C37  C38   119.90  3.000
 A5T  H34   C34  C32   118.73  3.000
 A5T  H34   C34  C37   119.28  3.000
 A5T  C32   C34  C37   121.98  3.000
 A5T  C29   C32  C34   116.92  3.000
 A5T  C29   C32  C33   125.32  3.000
 A5T  C34   C32  C33   117.65  3.000
 A5T  H29A  C29  H29   104.18  3.000
 A5T  H29A  C29  N26   106.68  3.000
 A5T  H29   C29  N26   111.43  3.000
 A5T  H29A  C29  C32   106.87  3.000
 A5T  H29   C29  C32   107.45  3.000
 A5T  N26   C29  C32   119.13  3.000
 A5T  C22   N26  C28   118.69  3.000
 A5T  C22   N26  C29   126.30  3.000
 A5T  C28   N26  C29   114.88  3.000
 A5T  H28   C28  C30   112.48  3.000
 A5T  H28   C28  C31   112.81  3.000
 A5T  C30   C28  C31    60.56  3.000
 A5T  H28   C28  N26   108.38  3.000
 A5T  C30   C28  N26   125.78  3.000
 A5T  C31   C28  N26   129.56  3.000
 A5T  H31A  C31  H31   114.46  3.000
 A5T  H31A  C31  C30   117.01  3.000
 A5T  H31   C31  C30   118.81  3.000
 A5T  H31A  C31  C28   119.49  3.000
 A5T  H31   C31  C28   116.68  3.000
 A5T  C30   C31  C28    59.73  3.000
 A5T  H30A  C30  H30   114.04  3.000
 A5T  H30A  C30  C31   119.12  3.000
 A5T  H30   C30  C31   117.06  3.000
 A5T  H30A  C30  C28   116.61  3.000
 A5T  H30   C30  C28   119.91  3.000
 A5T  C31   C30  C28    59.71  3.000
 A5T  C20   C22  O25   118.14  3.000
 A5T  O25   C22  N26   118.52  3.000
 A5T  C20   C22  N26   123.13  3.000
 A5T  C19   C20  C23   117.06  3.000
 A5T  C23   C20  C22   125.38  3.000
 A5T  C19   C20  C22   117.53  3.000
 A5T  H23   C23  C     108.27  3.000
 A5T  H23   C23  N27   105.94  3.000
 A5T  C     C23  N27   107.25  3.000
 A5T  H23   C23  C20   110.21  3.000
 A5T  C     C23  C20   112.53  3.000
 A5T  N27   C23  C20   112.33  3.000
 A5T  HN27  N27  C24   109.96  3.000
 A5T  HN27  N27  C23   109.19  3.000
 A5T  C24   N27  C23   109.78  3.000
 A5T  H24   C24  CA    108.40  3.000
 A5T  H24   C24  C21   109.20  3.000
 A5T  CA    C24  C21   111.37  3.000
 A5T  H24   C24  N27   108.27  3.000
 A5T  CA    C24  N27   107.60  3.000
 A5T  C21   C24  N27   111.88  3.000
 A5T  H21A  C21  H21   104.92  3.000
 A5T  H21A  C21  C19   108.77  3.000
 A5T  H21   C21  C19   106.50  3.000
 A5T  H21A  C21  C24   110.66  3.000
 A5T  H21   C21  C24   109.77  3.000
 A5T  C19   C21  C24   115.62  3.000
 A5T  HA    C    H     107.20  3.000
 A5T  HA    C    NB    108.02  3.000
 A5T  H     C    NB    113.05  3.000
 A5T  HA    C    C23   110.96  3.000
 A5T  H     C    C23   107.22  3.000
 A5T  NB    C    C23   110.37  3.000
 A5T  HNB   NB   CA    110.77  3.000
 A5T  HNB   NB   C     109.86  3.000
 A5T  CA    NB   C     111.39  3.000
 A5T  HAB   CA   HAA   107.64  3.000
 A5T  HAB   CA   NB    113.22  3.000
 A5T  HAA   CA   NB    109.43  3.000
 A5T  HAB   CA   C24   108.63  3.000
 A5T  HAA   CA   C24   109.83  3.000
 A5T  NB    CA   C24   108.07  3.000
 A5T  C18   C19  C21   111.65  3.000
 A5T  C18   C19  C20   125.77  3.000
 A5T  C21   C19  C20   122.57  3.000
 A5T  C17   C18  C16   118.31  3.000
 A5T  C16   C18  C19   121.20  3.000
 A5T  C17   C18  C19   120.23  3.000
 A5T  H16   C16  C14   119.33  3.000
 A5T  H16   C16  C18   119.92  3.000
 A5T  C14   C16  C18   120.75  3.000
 A5T  H14   C14  C13   119.65  3.000
 A5T  H14   C14  C16   119.23  3.000
 A5T  C13   C14  C16   121.12  3.000
 A5T  H17   C17  C15   119.67  3.000
 A5T  H17   C17  C18   119.57  3.000
 A5T  C15   C17  C18   120.76  3.000
 A5T  H15   C15  C13   119.65  3.000
 A5T  H15   C15  C17   119.25  3.000
 A5T  C13   C15  C17   121.10  3.000
 A5T  C12   C13  C15   120.89  3.000
 A5T  C12   C13  C14   121.12  3.000
 A5T  C15   C13  C14   117.94  3.000
 A5T  H12A  C12  H12   106.51  3.000
 A5T  H12A  C12  C10   109.47  3.000
 A5T  H12   C12  C10   109.31  3.000
 A5T  H12A  C12  C13   109.79  3.000
 A5T  H12   C12  C13   109.85  3.000
 A5T  C10   C12  C13   111.78  3.000
 A5T  H10A  C10  H10   107.16  3.000
 A5T  H10A  C10  C8    109.42  3.000
 A5T  H10   C10  C8    109.86  3.000
 A5T  H10A  C10  C12   109.59  3.000
 A5T  H10   C10  C12   109.63  3.000
 A5T  C8    C10  C12   111.09  3.000
 A5T  H8A   C8   H8    107.66  3.000
 A5T  H8A   C8   O5    109.80  3.000
 A5T  H8    C8   O5    110.08  3.000
 A5T  H8A   C8   C10   110.84  3.000
 A5T  H8    C8   C10   110.23  3.000
 A5T  O5    C8   C10   108.24  3.000
 A5T  C3    O5   C8    115.27  3.000
 A5T  C2    C3   C6    117.84  3.000
 A5T  C6    C3   O5    121.13  3.000
 A5T  C2    C3   O5    121.02  3.000
 A5T  C9    C6   F1    119.79  3.000
 A5T  F1    C6   C3    118.07  3.000
 A5T  C9    C6   C3    122.14  3.000
 A5T  C4    C2   CL11  120.17  3.000
 A5T  C4    C2   C3    120.09  3.000
 A5T  CL11  C2   C3    119.73  3.000
 A5T  C7    C4   F2    120.05  3.000
 A5T  C7    C4   C2    121.29  3.000
 A5T  F2    C4   C2    118.66  3.000
 A5T  H7    C7   C9    120.74  3.000
 A5T  H7    C7   C4    120.06  3.000
 A5T  C9    C7   C4    119.19  3.000
 A5T  H9    C9   C7    120.49  3.000
 A5T  H9    C9   C6    120.08  3.000
 A5T  C7    C9   C6    119.44  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
 A5T  CONST_01  C34   C32  C33  C36      0.00   0.0  0
 A5T  CONST_02  C34   C37  C38  C36      0.00   0.0  0
 A5T  CONST_03  C37   C38  C36  C33      0.00   0.0  0
 A5T  CONST_04  C37   C34  C32  C33      0.00   0.0  0
 A5T  CONST_05  C32   C33  C36  C38      0.00   0.0  0
 A5T  CONST_06  C32   C34  C37  C38      0.00   0.0  0
 A5T  CONST_07  C13   C15  C17  C18      0.00   0.0  0
 A5T  CONST_08  C13   C14  C16  C18      0.00   0.0  0
 A5T  CONST_09  C15   C17  C18  C16      0.00   0.0  0
 A5T  CONST_10  C15   C13  C14  C16      0.00   0.0  0
 A5T  CONST_11  C17   C18  C16  C14      0.00   0.0  0
 A5T  CONST_12  C17   C15  C13  C14      0.00   0.0  0
 A5T  CONST_13  C7    C4   C2   C3       0.00   0.0  0
 A5T  CONST_14  C7    C9   C6   C3       0.00   0.0  0
 A5T  CONST_15  C4    C2   C3   C6       0.00   0.0  0
 A5T  CONST_16  C4    C7   C9   C6       0.00   0.0  0
 A5T  CONST_17  C9    C6   C3   C2       0.00   0.0  0
 A5T  CONST_18  C9    C7   C4   C2       0.00   0.0  0
 A5T  CONST_19  C15   C17  C18  C19    180.00   0.0  0
 A5T  CONST_20  C14   C16  C18  C19    180.00   0.0  0
 A5T  CONST_21  C32   C33  C36  CLA    180.00   0.0  0
 A5T  CONST_22  C37   C38  C36  CLA    180.00   0.0  0
 A5T  CONST_23  C29   C32  C33  C36    180.00   0.0  0
 A5T  CONST_24  C38   C36  C33  CLR3   180.00   0.0  0
 A5T  CONST_25  C34   C32  C33  CLR3   180.00   0.0  0
 A5T  CONST_26  C29   C32  C34  C37    180.00   0.0  0
 A5T  CONST_27  C12   C13  C14  C16    180.00   0.0  0
 A5T  CONST_28  C12   C13  C15  C17    180.00   0.0  0
 A5T  CONST_29  C4    C2   C3   O5     180.00   0.0  0
 A5T  CONST_30  C9    C6   C3   O5     180.00   0.0  0
 A5T  CONST_31  F2    C4   C2   C3     180.00   0.0  0
 A5T  CONST_32  CL11  C2   C3   C6     180.00   0.0  0
 A5T  CONST_33  C2    C3   C6   F1     180.00   0.0  0
 A5T  CONST_34  C7    C9   C6   F1     180.00   0.0  0
 A5T  CONST_35  C7    C4   C2   CL11   180.00   0.0  0
 A5T  CONST_36  C9    C7   C4   F2     180.00   0.0  0
 A5T  CONST_37  H37   C37  C38  C36    180.00   0.0  0
 A5T  CONST_38  H38   C38  C36  C33    180.00   0.0  0
 A5T  CONST_39  H34   C34  C32  C33    180.00   0.0  0
 A5T  CONST_40  H17   C17  C18  C19      0.00   0.0  0
 A5T  CONST_41  H16   C16  C18  C19      0.00   0.0  0
 A5T  CONST_42  H15   C15  C17  C18    180.00   0.0  0
 A5T  CONST_43  H14   C14  C16  C18    180.00   0.0  0
 A5T  CONST_44  H9    C9   C6   C3     180.00   0.0  0
 A5T  CONST_45  H7    C7   C9   C6     180.00   0.0  0
 A5T  Var_01    C24   C21  C19  C20      1.21  30.0  1
 A5T  Var_02    C17   C18  C19  C20    -69.79  30.0  2
 A5T  Var_03    C21   C19  C20  C23     -5.18  30.0  1
 A5T  Var_04    CA    NB   C    C23     58.06  30.0  3
 A5T  Var_05    C     NB   CA   C24    -59.82  30.0  3
 A5T  Var_06    C30   C31  C28  N26    113.87  30.0  1
 A5T  Var_07    H30   C30  C31  C28   -110.49  30.0  1
 A5T  Var_08    N26   C29  C32  C33     41.04  30.0  2
 A5T  Var_09    C28   N26  C29  C32   -115.34  30.0  3
 A5T  Var_10    C31   C28  N26  C29    128.41  30.0  3
 A5T  Var_11    C19   C20  C22  N26    149.47  30.0  2
 A5T  Var_12    C10   C12  C13  C14     90.59  30.0  1
 A5T  Var_13    C2    C3   O5   C8     -88.74  30.0  2
 A5T  Var_14    C8    C10  C12  C13    179.59  30.0  1
 A5T  Var_15    H8    C8   O5   C3      49.70  30.0  3
 A5T  Var_16    O5    C8   C10  C12   -179.86  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
 A5T  chir_02  C23  C20  N27  C    positiv
 A5T  chir_03  C24  N27  CA   C21  negativ
 A5T  chir_04  C28  N26  C31  C30  both

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
 A5T  plan-1  CLA   0.020
 A5T  plan-1  C36   0.020
 A5T  plan-1  C33   0.020
 A5T  plan-1  CLR3  0.020
 A5T  plan-1  C38   0.020
 A5T  plan-1  C37   0.020
 A5T  plan-1  C34   0.020
 A5T  plan-1  C32   0.020
 A5T  plan-1  C29   0.020
 A5T  plan-1  H38   0.020
 A5T  plan-1  H37   0.020
 A5T  plan-1  H34   0.020
 A5T  plan-2  C19   0.020
 A5T  plan-2  C18   0.020
 A5T  plan-2  C16   0.020
 A5T  plan-2  C14   0.020
 A5T  plan-2  C17   0.020
 A5T  plan-2  C15   0.020
 A5T  plan-2  C13   0.020
 A5T  plan-2  C12   0.020
 A5T  plan-2  H16   0.020
 A5T  plan-2  H14   0.020
 A5T  plan-2  H17   0.020
 A5T  plan-2  H15   0.020
 A5T  plan-3  O5    0.020
 A5T  plan-3  C3    0.020
 A5T  plan-3  C6    0.020
 A5T  plan-3  F1    0.020
 A5T  plan-3  C2    0.020
 A5T  plan-3  CL11  0.020
 A5T  plan-3  C4    0.020
 A5T  plan-3  F2    0.020
 A5T  plan-3  C7    0.020
 A5T  plan-3  C9    0.020
 A5T  plan-3  H7    0.020
 A5T  plan-3  H9    0.020
 A5T  plan-4  C29   0.020
 A5T  plan-4  N26   0.020
 A5T  plan-4  C28   0.020
 A5T  plan-4  C22   0.020
 A5T  plan-4  O25   0.020
 A5T  plan-4  C20   0.020

