# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:08:39 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)CN(Cc1ccc(F)cc1)C(=O)C[C@H]2CC[C@H](CC2)NC(=O)c3nnn(Cc4ccccc4)c3C
#
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
 S72  S72  1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide  ligand  74  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S72
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
 S72  C     C  CH3   0  -0.741   -5.8405  -1.0415   1.6868
 S72  F     F  F     0  -0.316    6.1658  -5.7815  -0.3286
 S72  N     N  N     0  -0.316   -3.3761   0.4116  -0.6290
 S72  O     O  O     0  -0.493   -3.4574   0.6257   2.9501
 S72  C1    C  CR5   0   0.382   -4.9326  -0.5370   0.6293
 S72  N1    N  N     0  -0.082   -4.1818  -0.1863  -1.4227
 S72  O1    O  O     0  -0.494    4.1394   0.9183   2.0951
 S72  C2    C  CR5   0  -0.042   -3.7875   0.2319   0.6459
 S72  N2    N  NR5   0  -0.304   -5.1224  -0.7646  -0.6829
 S72  O2    O  O     0  -0.489    5.5987   2.6718  -1.1981
 S72  C3    C  CH2   0  -0.410   -6.2173  -1.4737  -1.3179
 S72  N3    N  NH1   0  -0.651   -1.9971   1.5403   1.4780
 S72  C4    C  CR6   0   0.110   -7.5036  -0.6941  -1.2520
 S72  N4    N  NT    0  -0.447    4.7490   0.3566  -0.0001
 S72  C5    C  CR16  0  -0.281   -7.5915   0.5658  -1.8397
 S72  N5    N  NH1   0  -0.622    5.3716   1.8322  -3.2771
 S72  C6    C  CR16  0  -0.241   -8.7765   1.2831  -1.7832
 S72  C7    C  CR16  0  -0.261   -9.8867   0.7473  -1.1397
 S72  C8    C  CR16  0  -0.241   -9.8045  -0.5070  -0.5527
 S72  C9    C  CR16  0  -0.298   -8.6147  -1.2232  -0.6073
 S72  C10   C  C     0   0.517   -3.0710   0.8081   1.8012
 S72  C11   C  CH1   0  -0.087   -1.1451   2.1984   2.4548
 S72  C12   C  CH2   0  -0.455   -0.4445   3.3855   1.7975
 S72  C13   C  CH2   0  -0.442    0.6111   2.9558   0.7829
 S72  C14   C  CH1   0  -0.216    1.6417   2.0095   1.4000
 S72  C15   C  CH2   0  -0.430    0.9359   0.8092   2.0312
 S72  C16   C  CH2   0  -0.431   -0.1140   1.2373   3.0503
 S72  C17   C  CH2   0  -0.603    2.6546   1.5898   0.3414
 S72  C18   C  C     0   0.594    3.9037   0.9328   0.8958
 S72  C19   C  CH2   0  -0.402    6.0070  -0.2199   0.4428
 S72  C20   C  CR6   0   0.110    6.0509  -1.7106   0.2261
 S72  C21   C  CR16  0  -0.295    7.0484  -2.2926  -0.5468
 S72  C22   C  CR16  0  -0.398    7.0996  -3.6682  -0.7406
 S72  C23   C  CR6   0   0.514    6.1292  -4.4504  -0.1501
 S72  C24   C  CR16  0  -0.396    5.1173  -3.9081   0.6220
 S72  C25   C  CR16  0  -0.270    5.0873  -2.5351   0.8045
 S72  C26   C  CH2   0  -0.462    4.6093   0.4877  -1.4230
 S72  C27   C  C     0   0.544    5.2515   1.7723  -1.9476
 S72  C28   C  CH3   0  -0.511    5.9066   2.9890  -3.9575
 S72  H     H  HCH3  0   0.270   -6.7162  -0.3981   1.7819
 S72  HA    H  HCH3  0   0.260   -6.1953  -2.0466   1.4612
 S72  HB    H  HCH3  0   0.280   -5.3307  -1.0617   2.6443
 S72  H3    H  HCH2  0   0.307   -5.9114  -1.6479  -2.3488
 S72  H3A   H  HCH2  0   0.298   -6.3283  -2.4483  -0.8425
 S72  HN3   H  HNH1  0   0.402   -1.7598   1.6101   0.5001
 S72  H5    H  HCR6  0   0.256   -6.7317   0.9891  -2.3458
 S72  HN5   H  HNH1  0   0.408    5.0845   1.0431  -3.8322
 S72  H6    H  HCR6  0   0.260   -8.8373   2.2596  -2.2458
 S72  H7    H  HCR6  0   0.260  -10.8119   1.3074  -1.0994
 S72  H8    H  HCR6  0   0.260  -10.6634  -0.9290  -0.0477
 S72  H9    H  HCR6  0   0.260   -8.5520  -2.2006  -0.1431
 S72  H11   H  HCH1  0   0.255   -1.7882   2.5694   3.2555
 S72  H12   H  HCH2  0   0.244   -1.1827   4.0410   1.3291
 S72  H12A  H  HCH2  0   0.238    0.0363   3.9700   2.5867
 S72  H13   H  HCH2  0   0.212    0.1417   2.4708  -0.0825
 S72  H13A  H  HCH2  0   0.242    1.1115   3.8428   0.3858
 S72  H14   H  HCH1  0   0.222    2.1659   2.5567   2.1919
 S72  H15   H  HCH2  0   0.209    0.4662   0.2120   1.2404
 S72  H15A  H  HCH2  0   0.241    1.6617   0.1551   2.5168
 S72  H16   H  HCH2  0   0.223    0.3757   1.7425   3.8890
 S72  H16A  H  HCH2  0   0.239   -0.6198   0.3640   3.4669
 S72  H17   H  HCH2  0   0.261    2.1612   0.9271  -0.3766
 S72  H17A  H  HCH2  0   0.278    2.9701   2.4689  -0.2312
 S72  H19   H  HCH2  0   0.266    6.8323   0.2568  -0.0922
 S72  H19A  H  HCH2  0   0.282    6.1428   0.0109   1.4973
 S72  H21   H  HCR6  0   0.266    7.8039  -1.6693  -1.0098
 S72  H22   H  HCR6  0   0.280    7.8787  -4.1177  -1.3422
 S72  H24   H  HCR6  0   0.280    4.3690  -4.5459   1.0740
 S72  H25   H  HCR6  0   0.261    4.3008  -2.1041   1.4120
 S72  H26   H  HCH2  0   0.298    5.0622  -0.3821  -1.9058
 S72  H26A  H  HCH2  0   0.307    3.5629   0.4704  -1.7283
 S72  H28   H  HCH3  0   0.252    5.8264   2.8261  -5.0283
 S72  H28A  H  HCH3  0   0.240    5.3507   3.8919  -3.7045
 S72  H28B  H  HCH3  0   0.239    6.9566   3.1523  -3.7121

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
 S72  C    C1    single    1.482  0.020  1.482
 S72  F    C23   single    1.343  0.020  1.343
 S72  N    N1    aromatic  1.279  0.020  1.279
 S72  N    C2    aromatic  1.352  0.020  1.352
 S72  O    C10   double    1.226  0.020  1.226
 S72  C1   C2    aromatic  1.379  0.020  1.379
 S72  C1   N2    aromatic  1.345  0.020  1.345
 S72  N1   N2    aromatic  1.329  0.020  1.329
 S72  O1   C18   double    1.222  0.020  1.222
 S72  C2   C10   single    1.476  0.020  1.476
 S72  N2   C3    single    1.451  0.020  1.451
 S72  O2   C27   double    1.221  0.020  1.221
 S72  C3   C4    single    1.506  0.020  1.506
 S72  N3   C10   single    1.339  0.020  1.339
 S72  N3   C11   single    1.454  0.020  1.454
 S72  C4   C5    aromatic  1.393  0.020  1.393
 S72  C4   C9    aromatic  1.389  0.020  1.389
 S72  N4   C18   single    1.360  0.020  1.360
 S72  N4   C19   single    1.453  0.020  1.453
 S72  N4   C26   single    1.436  0.020  1.436
 S72  C5   C6    aromatic  1.386  0.020  1.386
 S72  N5   C27   single    1.336  0.020  1.336
 S72  N5   C28   single    1.445  0.020  1.445
 S72  C6   C7    aromatic  1.391  0.020  1.391
 S72  C7   C8    aromatic  1.387  0.020  1.387
 S72  C8   C9    aromatic  1.390  0.020  1.390
 S72  C11  C12   single    1.527  0.020  1.527
 S72  C11  C16   single    1.530  0.020  1.530
 S72  C12  C13   single    1.526  0.020  1.526
 S72  C13  C14   single    1.529  0.020  1.529
 S72  C14  C15   single    1.529  0.020  1.529
 S72  C14  C17   single    1.524  0.020  1.524
 S72  C15  C16   single    1.525  0.020  1.525
 S72  C17  C18   single    1.516  0.020  1.516
 S72  C19  C20   single    1.507  0.020  1.507
 S72  C20  C21   aromatic  1.390  0.020  1.390
 S72  C20  C25   aromatic  1.394  0.020  1.394
 S72  C21  C22   aromatic  1.390  0.020  1.390
 S72  C22  C23   aromatic  1.379  0.020  1.379
 S72  C23  C24   aromatic  1.384  0.020  1.384
 S72  C24  C25   aromatic  1.385  0.020  1.385
 S72  C26  C27   single    1.529  0.020  1.529
 S72  C    H     single    0.970  0.020  1.090
 S72  C    HA    single    0.970  0.020  1.090
 S72  C    HB    single    0.970  0.020  1.090
 S72  C3   H3    single    0.970  0.020  1.090
 S72  C3   H3A   single    0.970  0.020  1.090
 S72  N3   HN3   single    0.860  0.020  1.020
 S72  C5   H5    single    0.930  0.020  1.080
 S72  N5   HN5   single    0.860  0.020  1.020
 S72  C6   H6    single    0.930  0.020  1.080
 S72  C7   H7    single    0.930  0.020  1.080
 S72  C8   H8    single    0.930  0.020  1.080
 S72  C9   H9    single    0.930  0.020  1.080
 S72  C11  H11   single    0.970  0.020  1.090
 S72  C12  H12   single    0.970  0.020  1.090
 S72  C12  H12A  single    0.970  0.020  1.090
 S72  C13  H13   single    0.970  0.020  1.090
 S72  C13  H13A  single    0.970  0.020  1.090
 S72  C14  H14   single    0.970  0.020  1.090
 S72  C15  H15   single    0.970  0.020  1.090
 S72  C15  H15A  single    0.970  0.020  1.090
 S72  C16  H16   single    0.970  0.020  1.090
 S72  C16  H16A  single    0.970  0.020  1.090
 S72  C17  H17   single    0.970  0.020  1.090
 S72  C17  H17A  single    0.970  0.020  1.090
 S72  C19  H19   single    0.970  0.020  1.090
 S72  C19  H19A  single    0.970  0.020  1.090
 S72  C21  H21   single    0.930  0.020  1.080
 S72  C22  H22   single    0.930  0.020  1.080
 S72  C24  H24   single    0.930  0.020  1.080
 S72  C25  H25   single    0.930  0.020  1.080
 S72  C26  H26   single    0.970  0.020  1.090
 S72  C26  H26A  single    0.970  0.020  1.090
 S72  C28  H28   single    0.970  0.020  1.090
 S72  C28  H28A  single    0.970  0.020  1.090
 S72  C28  H28B  single    0.970  0.020  1.090

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
 S72  HB    C    HA    108.58  3.000
 S72  HB    C    H     108.13  3.000
 S72  HA    C    H     107.50  3.000
 S72  HB    C    C1    110.38  3.000
 S72  HA    C    C1    111.45  3.000
 S72  H     C    C1    110.68  3.000
 S72  C2    N    N1    109.35  3.000
 S72  N2    C1   C2    102.89  3.000
 S72  N2    C1   C     123.50  3.000
 S72  C2    C1   C     133.60  3.000
 S72  N2    N1   N     107.68  3.000
 S72  C10   C2   C1    129.04  3.000
 S72  C10   C2   N     122.58  3.000
 S72  C1    C2   N     108.39  3.000
 S72  C3    N2   N1    120.21  3.000
 S72  C3    N2   C1    128.03  3.000
 S72  N1    N2   C1    111.69  3.000
 S72  H3A   C3   H3    107.36  3.000
 S72  H3A   C3   C4    110.91  3.000
 S72  H3    C3   C4    111.36  3.000
 S72  H3A   C3   N2    108.85  3.000
 S72  H3    C3   N2    106.28  3.000
 S72  C4    C3   N2    111.87  3.000
 S72  HN3   N3   C11   118.83  3.000
 S72  HN3   N3   C10   117.41  3.000
 S72  C11   N3   C10   123.74  3.000
 S72  C9    C4   C5    119.33  3.000
 S72  C9    C4   C3    120.42  3.000
 S72  C5    C4   C3    120.25  3.000
 S72  C26   N4   C19   115.00  3.000
 S72  C26   N4   C18   123.62  3.000
 S72  C19   N4   C18   120.37  3.000
 S72  H5    C5   C6    119.68  3.000
 S72  H5    C5   C4    120.01  3.000
 S72  C6    C5   C4    120.31  3.000
 S72  HN5   N5   C28   118.27  3.000
 S72  HN5   N5   C27   119.20  3.000
 S72  C28   N5   C27   122.53  3.000
 S72  H6    C6   C7    120.04  3.000
 S72  H6    C6   C5    119.83  3.000
 S72  C7    C6   C5    120.13  3.000
 S72  H7    C7   C8    120.19  3.000
 S72  H7    C7   C6    120.02  3.000
 S72  C8    C7   C6    119.79  3.000
 S72  H8    C8   C9    119.79  3.000
 S72  H8    C8   C7    120.20  3.000
 S72  C9    C8   C7    120.00  3.000
 S72  H9    C9   C8    119.83  3.000
 S72  H9    C9   C4    119.73  3.000
 S72  C8    C9   C4    120.44  3.000
 S72  N3    C10  C2    114.44  3.000
 S72  N3    C10  O     124.07  3.000
 S72  C2    C10  O     121.49  3.000
 S72  H11   C11  C16   108.96  3.000
 S72  H11   C11  C12   108.77  3.000
 S72  C16   C11  C12   110.28  3.000
 S72  H11   C11  N3    107.54  3.000
 S72  C16   C11  N3    111.84  3.000
 S72  C12   C11  N3    109.37  3.000
 S72  H12A  C12  H12   106.60  3.000
 S72  H12A  C12  C13   109.04  3.000
 S72  H12   C12  C13   110.57  3.000
 S72  H12A  C12  C11   107.85  3.000
 S72  H12   C12  C11   109.93  3.000
 S72  C13   C12  C11   112.62  3.000
 S72  H13A  C13  H13   105.54  3.000
 S72  H13A  C13  C14   109.89  3.000
 S72  H13   C13  C14   109.46  3.000
 S72  H13A  C13  C12   109.25  3.000
 S72  H13   C13  C12   110.66  3.000
 S72  C14   C13  C12   111.85  3.000
 S72  H14   C14  C17   108.76  3.000
 S72  H14   C14  C15   108.33  3.000
 S72  C17   C14  C15   112.17  3.000
 S72  H14   C14  C13   107.76  3.000
 S72  C17   C14  C13   109.75  3.000
 S72  C15   C14  C13   109.95  3.000
 S72  H15A  C15  H15   106.23  3.000
 S72  H15A  C15  C16   109.21  3.000
 S72  H15   C15  C16   109.88  3.000
 S72  H15A  C15  C14   110.32  3.000
 S72  H15   C15  C14   109.12  3.000
 S72  C16   C15  C14   111.92  3.000
 S72  H16A  C16  H16   106.50  3.000
 S72  H16A  C16  C15   110.46  3.000
 S72  H16   C16  C15   109.50  3.000
 S72  H16A  C16  C11   109.80  3.000
 S72  H16   C16  C11   108.05  3.000
 S72  C15   C16  C11   112.35  3.000
 S72  H17A  C17  H17   105.83  3.000
 S72  H17A  C17  C18   107.55  3.000
 S72  H17   C17  C18   110.42  3.000
 S72  H17A  C17  C14   109.47  3.000
 S72  H17   C17  C14   108.83  3.000
 S72  C18   C17  C14   114.38  3.000
 S72  C17   C18  N4    117.05  3.000
 S72  C17   C18  O1    121.52  3.000
 S72  N4    C18  O1    121.43  3.000
 S72  H19A  C19  H19   106.72  3.000
 S72  H19A  C19  C20   110.22  3.000
 S72  H19   C19  C20   109.82  3.000
 S72  H19A  C19  N4    108.62  3.000
 S72  H19   C19  N4    109.36  3.000
 S72  C20   C19  N4    111.95  3.000
 S72  C25   C20  C21   118.64  3.000
 S72  C25   C20  C19   120.35  3.000
 S72  C21   C20  C19   121.01  3.000
 S72  H21   C21  C22   118.95  3.000
 S72  H21   C21  C20   119.82  3.000
 S72  C22   C21  C20   121.22  3.000
 S72  H22   C22  C23   120.60  3.000
 S72  H22   C22  C21   121.00  3.000
 S72  C23   C22  C21   118.40  3.000
 S72  C24   C23  C22   122.09  3.000
 S72  C24   C23  F     118.84  3.000
 S72  C22   C23  F     119.07  3.000
 S72  H24   C24  C25   120.94  3.000
 S72  H24   C24  C23   120.52  3.000
 S72  C25   C24  C23   118.54  3.000
 S72  H25   C25  C24   118.94  3.000
 S72  H25   C25  C20   119.95  3.000
 S72  C24   C25  C20   121.10  3.000
 S72  H26A  C26  H26   105.15  3.000
 S72  H26A  C26  C27   108.69  3.000
 S72  H26   C26  C27   110.06  3.000
 S72  H26A  C26  N4    111.69  3.000
 S72  H26   C26  N4    108.95  3.000
 S72  C27   C26  N4    112.08  3.000
 S72  C26   C27  N5    114.64  3.000
 S72  C26   C27  O2    121.85  3.000
 S72  N5    C27  O2    123.50  3.000
 S72  H28B  C28  H28A  108.35  3.000
 S72  H28B  C28  H28   108.39  3.000
 S72  H28A  C28  H28   108.38  3.000
 S72  H28B  C28  N5    111.74  3.000
 S72  H28A  C28  N5    111.41  3.000
 S72  H28   C28  N5    108.47  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
 S72  CONST_01  C1   N2   N1   N       0.00   0.0  0
 S72  CONST_02  N2   C1   C2   N       0.00   0.0  0
 S72  CONST_03  N1   N    C2   C1      0.00   0.0  0
 S72  CONST_04  C2   C1   N2   N1      0.00   0.0  0
 S72  CONST_05  N2   N1   N    C2      0.00   0.0  0
 S72  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 S72  CONST_07  C7   C8   C9   C4      0.00   0.0  0
 S72  CONST_08  C8   C9   C4   C5      0.00   0.0  0
 S72  CONST_09  C8   C7   C6   C5      0.00   0.0  0
 S72  CONST_10  C9   C4   C5   C6      0.00   0.0  0
 S72  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 S72  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 S72  CONST_13  C23  C24  C25  C20     0.00   0.0  0
 S72  CONST_14  C24  C25  C20  C21     0.00   0.0  0
 S72  CONST_15  C24  C23  C22  C21     0.00   0.0  0
 S72  CONST_16  C25  C20  C21  C22     0.00   0.0  0
 S72  CONST_17  C25  C24  C23  C22     0.00   0.0  0
 S72  CONST_18  N    C2   C1   C     180.00   0.0  0
 S72  CONST_19  N1   N2   C1   C     180.00   0.0  0
 S72  CONST_20  C21  C22  C23  F     180.00   0.0  0
 S72  CONST_21  C25  C24  C23  F     180.00   0.0  0
 S72  CONST_22  C3   N2   N1   N     180.00   0.0  0
 S72  CONST_23  C10  C2   N    N1    180.00   0.0  0
 S72  CONST_24  C3   N2   C1   C2    180.00   0.0  0
 S72  CONST_25  C10  C2   C1   N2    180.00   0.0  0
 S72  CONST_26  C6   C5   C4   C3    180.00   0.0  0
 S72  CONST_27  C8   C9   C4   C3    180.00   0.0  0
 S72  CONST_28  C22  C21  C20  C19   180.00   0.0  0
 S72  CONST_29  C24  C25  C20  C19   180.00   0.0  0
 S72  CONST_30  H6   C6   C5   C4    180.00   0.0  0
 S72  CONST_31  H8   C8   C9   C4    180.00   0.0  0
 S72  CONST_32  H9   C9   C4   C5    180.00   0.0  0
 S72  CONST_33  H7   C7   C6   C5    180.00   0.0  0
 S72  CONST_34  H5   C5   C6   C7    180.00   0.0  0
 S72  CONST_35  H22  C22  C21  C20   180.00   0.0  0
 S72  CONST_36  H24  C24  C25  C20   180.00   0.0  0
 S72  CONST_37  H25  C25  C20  C21   180.00   0.0  0
 S72  CONST_38  H21  C21  C22  C23   180.00   0.0  0
 S72  CONST_39  C11  N3   C10  C2    180.00   0.0  0
 S72  CONST_40  C11  N3   C10  O       0.00   0.0  0
 S72  CONST_41  HN3  N3   C10  C2      0.00   0.0  0
 S72  CONST_42  C19  N4   C18  O1      0.00   0.0  0
 S72  CONST_43  C26  N4   C18  O1    180.00   0.0  0
 S72  CONST_44  C28  N5   C27  O2      0.00   0.0  0
 S72  CONST_45  C19  N4   C18  C17   180.00   0.0  0
 S72  CONST_46  C26  N4   C18  C17     0.00   0.0  0
 S72  CONST_47  C28  N5   C27  C26   180.00   0.0  0
 S72  CONST_48  HN5  N5   C27  O2    180.00   0.0  0
 S72  Var_01    C14  C13  C12  C11   -55.22  30.0  1
 S72  Var_02    C14  C15  C16  C11    55.61  30.0  1
 S72  Var_03    C4   C3   N2   C1     70.90  30.0  2
 S72  Var_04    C5   C4   C3   N2     60.28  30.0  2
 S72  Var_05    O    C10  C2   N    -179.56  30.0  2
 S72  Var_06    C21  C20  C19  N4    122.36  30.0  2
 S72  Var_07    H    C    C1   C2     97.90  30.0  2
 S72  Var_08    C14  C17  C18  O1     -9.47  30.0  2
 S72  Var_09    C20  C19  N4   C18   115.38  30.0  3
 S72  Var_10    N4   C26  C27  O2    -13.00  30.0  2
 S72  Var_11    C27  C26  N4   C18    84.27  30.0  3
 S72  Var_12    H28  C28  N5   C27  -175.48  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
 S72  chir_01  C11  N3   C12  C16  positiv
 S72  chir_02  C14  C13  C15  C17  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
 S72  plan-1  C    0.020
 S72  plan-1  N    0.020
 S72  plan-1  C1   0.020
 S72  plan-1  N1   0.020
 S72  plan-1  C2   0.020
 S72  plan-1  N2   0.020
 S72  plan-1  C3   0.020
 S72  plan-1  C10  0.020
 S72  plan-2  C3   0.020
 S72  plan-2  C4   0.020
 S72  plan-2  C5   0.020
 S72  plan-2  C6   0.020
 S72  plan-2  C7   0.020
 S72  plan-2  C8   0.020
 S72  plan-2  C9   0.020
 S72  plan-2  H5   0.020
 S72  plan-2  H6   0.020
 S72  plan-2  H7   0.020
 S72  plan-2  H8   0.020
 S72  plan-2  H9   0.020
 S72  plan-3  F    0.020
 S72  plan-3  C19  0.020
 S72  plan-3  C20  0.020
 S72  plan-3  C21  0.020
 S72  plan-3  C22  0.020
 S72  plan-3  C23  0.020
 S72  plan-3  C24  0.020
 S72  plan-3  C25  0.020
 S72  plan-3  H21  0.020
 S72  plan-3  H22  0.020
 S72  plan-3  H24  0.020
 S72  plan-3  H25  0.020
 S72  plan-4  O1   0.020
 S72  plan-4  N4   0.020
 S72  plan-4  C17  0.020
 S72  plan-4  C18  0.020
 S72  plan-4  C19  0.020
 S72  plan-4  C26  0.020
 S72  plan-5  O2   0.020
 S72  plan-5  N5   0.020
 S72  plan-5  C26  0.020
 S72  plan-5  C27  0.020
 S72  plan-5  C28  0.020
 S72  plan-5  HN5  0.020
 S72  plan-6  O    0.020
 S72  plan-6  C2   0.020
 S72  plan-6  N3   0.020
 S72  plan-6  C10  0.020
 S72  plan-6  C11  0.020
 S72  plan-6  HN3  0.020

