# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 09:18:53 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N(CCNC(=S)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[S](=O)(=O)c2ccc(cc2)c3ccccc3)C(O)=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
 67F  67F  '(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)'  ligand  80  43  .  2021-08-05  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_67F
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
 67F  O42  O  O      0  -0.505    3.4076   1.7108  -2.7054
 67F  C41  C  C      0   0.530    4.0571   0.6934  -2.9104
 67F  C43  C  CH3    0  -0.774    3.6976  -0.2676  -4.0139
 67F  N40  N  NH1    0  -0.629    5.1304   0.3476  -2.1739
 67F  C31  C  CH1    0  -0.160    5.6002   1.1019  -1.0411
 67F  C32  C  CH1    0   0.034    7.1211   1.0756  -0.9641
 67F  O39  O  OH1    0  -0.662    7.6338   1.6719  -2.1248
 67F  C33  C  CH1    0   0.001    7.5958   1.7908   0.2981
 67F  O38  O  OH1    0  -0.673    8.9939   1.6188   0.3639
 67F  C34  C  CH1    0  -0.018    6.8922   1.2151   1.5329
 67F  C36  C  CH2    0  -0.162    7.2487   1.9795   2.7888
 67F  O37  O  OH1    0  -0.667    6.6535   1.3482   3.8958
 67F  O35  O  O2     0  -0.485    5.4923   1.2956   1.3602
 67F  C30  C  CH1    0   0.272    5.0300   0.5384   0.2692
 67F  N29  N  NH1    0  -0.675    3.6097   0.5731   0.2540
 67F  C27  C  C      0   0.434    2.8009  -0.4556   0.5970
 67F  S28  S  S1     0  -0.424    3.3710  -1.9105   1.2184
 67F  N26  N  NH1    0  -0.632    1.4996  -0.2353   0.4060
 67F  C25  C  CH2    0  -0.222    0.4548  -1.2006   0.6806
 67F  C24  C  CH2    0  -0.347   -0.8552  -0.6362   0.1459
 67F  N16  N  N      0  -0.580   -1.9994  -1.5101   0.3114
 67F  C17  C  CH1    0  -0.185   -2.3334  -2.6155  -0.5921
 67F  C21  C  CH1    0  -0.264   -2.1416  -2.3093  -2.0912
 67F  C23  C  CH3    0  -0.649   -2.8502  -1.0245  -2.5115
 67F  C22  C  CH3    0  -0.665   -0.7103  -2.4032  -2.6243
 67F  C18  C  C      0   0.433   -1.6901  -3.9679  -0.1895
 67F  O20  O  OC    -1  -0.616   -2.0898  -4.9444  -0.8567
 67F  O19  O  O      0  -0.572   -0.8622  -3.9782   0.7338
 67F  S13  S  S      0   1.362   -2.9121  -1.3565   1.6609
 67F  O14  O  OS     0  -0.646   -3.4171  -2.6599   2.0627
 67F  O15  O  OS     0  -0.656   -2.1672  -0.5529   2.6208
 67F  C10  C  C      0  -0.166   -4.3154  -0.4005   1.1438
 67F  C09  C  C1     0  -0.228   -4.1932   0.9793   1.0320
 67F  C08  C  C1     0  -0.299   -5.2684   1.7233   0.5825
 67F  C11  C  C1     0  -0.234   -5.5071  -1.0309   0.8170
 67F  C12  C  C1     0  -0.301   -6.5773  -0.2738   0.3682
 67F  C07  C  C      0   0.101   -6.4779   1.1117   0.2427
 67F  C01  C  CR6    0   0.091   -7.6248   1.9141  -0.2249
 67F  C06  C  CR16   0  -0.309   -8.4961   1.4167  -1.1959
 67F  C05  C  CR16   0  -0.239   -9.5767   2.1687  -1.6318
 67F  C04  C  CR16   0  -0.263   -9.8066   3.4324  -1.1042
 67F  C03  C  CR16   0  -0.239   -8.9466   3.9380  -0.1383
 67F  C02  C  CR16   0  -0.309   -7.8651   3.1866   0.2966
 67F  H1   H  HCH3   0   0.269    3.6382   0.2697  -4.9597
 67F  H2   H  HCH3   0   0.252    4.4019  -1.0895  -4.1225
 67F  H3   H  HCH3   0   0.263    2.7099  -0.6855  -3.8160
 67F  H4   H  HNH1   0   0.403    5.5916  -0.5242  -2.3817
 67F  H5   H  HCH1   0   0.277    5.2696   2.1387  -1.1558
 67F  H6   H  HCH1   0   0.214    7.4444   0.0225  -0.8894
 67F  H7   H  HOH1   0   0.452    8.5950   1.6507  -2.0664
 67F  H8   H  HCH1   0   0.230    7.3310   2.8540   0.2076
 67F  H9   H  HOH1   0   0.464    9.3893   2.3908   0.7777
 67F  H10  H  HCH1   0   0.223    7.1985   0.1628   1.6535
 67F  H11  H  HCH2   0   0.203    8.3409   2.0039   2.8805
 67F  H12  H  HCH2   0   0.201    6.9113   3.0196   2.6781
 67F  H13  H  HOH1   0   0.457    6.8950   1.8431   4.6837
 67F  H14  H  HCH1   0   0.229    5.3362  -0.5094   0.3783
 67F  H15  H  HNH1   0   0.397    3.1851   1.3948  -0.1545
 67F  H16  H  HNH1   0   0.400    1.2122   0.6704   0.0639
 67F  H17  H  HCH2   0   0.255    0.6902  -2.1490   0.2041
 67F  H18  H  HCH2   0   0.237    0.3737  -1.3904   1.7520
 67F  H19  H  HCH2   0   0.270   -1.0595   0.3240   0.6225
 67F  H20  H  HCH2   0   0.259   -0.7496  -0.4088  -0.9120
 67F  H21  H  HCH1   0   0.251   -3.4151  -2.7642  -0.5032
 67F  H22  H  HCH1   0   0.243   -2.6803  -3.1283  -2.5727
 67F  H23  H  HCH3   0   0.223   -2.4081  -0.1256  -2.0807
 67F  H24  H  HCH3   0   0.230   -2.8190  -0.9123  -3.5966
 67F  H25  H  HCH3   0   0.225   -3.9000  -1.0430  -2.2121
 67F  H26  H  HCH3   0   0.234   -0.2601  -3.3642  -2.3749
 67F  H27  H  HCH3   0   0.232   -0.7200  -2.3251  -3.7129
 67F  H28  H  HCH3   0   0.214   -0.0423  -1.6240  -2.2587
 67F  H30  H  H      0   0.279   -3.2719   1.4827   1.2935
 67F  H31  H  H      0   0.267   -5.1566   2.7952   0.4837
 67F  H32  H  H      0   0.281   -5.6181  -2.1010   0.9243
 67F  H33  H  H      0   0.267   -7.5089  -0.7742   0.1383
 67F  H34  H  HCR6   0   0.258   -8.3190   0.4414  -1.6319
 67F  H35  H  HCR6   0   0.260  -10.2357   1.7675  -2.3907
 67F  H36  H  HCR6   0   0.260  -10.6492   4.0198  -1.4450
 67F  H37  H  HCR6   0   0.260   -9.1207   4.9195   0.2831
 67F  H38  H  HCR6   0   0.257   -7.2169   3.5900   1.0648

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
 67F  O39  C32  single    1.402  0.020  1.402
 67F  C43  C41  single    1.507  0.020  1.507
 67F  O38  C33  single    1.410  0.020  1.410
 67F  C32  C33  single    1.526  0.020  1.526
 67F  C32  C31  single    1.523  0.020  1.523
 67F  O42  C41  double    1.224  0.020  1.224
 67F  C33  C34  single    1.533  0.020  1.533
 67F  C41  N40  single    1.347  0.020  1.347
 67F  N40  C31  single    1.440  0.020  1.440
 67F  C31  C30  single    1.536  0.020  1.536
 67F  C36  C34  single    1.513  0.020  1.513
 67F  C36  O37  single    1.407  0.020  1.407
 67F  C34  O35  single    1.413  0.020  1.413
 67F  C30  O35  single    1.406  0.020  1.406
 67F  C30  N29  single    1.421  0.020  1.421
 67F  N29  C27  single    1.353  0.020  1.353
 67F  C22  C21  single    1.530  0.020  1.530
 67F  O19  C18  deloc     1.240  0.020  1.240
 67F  C27  N26  single    1.334  0.020  1.334
 67F  C27  S28  double    1.682  0.020  1.682
 67F  N26  C25  single    1.449  0.020  1.449
 67F  O20  C18  deloc     1.248  0.020  1.248
 67F  C18  C17  single    1.551  0.020  1.551
 67F  C21  C17  single    1.542  0.020  1.542
 67F  C21  C23  single    1.526  0.020  1.526
 67F  C17  N16  single    1.466  0.020  1.466
 67F  C25  C24  single    1.523  0.020  1.523
 67F  C24  N16  single    1.449  0.020  1.449
 67F  N16  S13  single    1.636  0.020  1.636
 67F  C03  C02  aromatic  1.387  0.020  1.387
 67F  C03  C04  aromatic  1.389  0.020  1.389
 67F  C02  C01  aromatic  1.396  0.020  1.396
 67F  C04  C05  aromatic  1.389  0.020  1.389
 67F  C08  C09  aromatic  1.383  0.020  1.383
 67F  C08  C07  aromatic  1.397  0.020  1.397
 67F  C01  C07  single    1.476  0.020  1.476
 67F  C01  C06  aromatic  1.396  0.020  1.396
 67F  C09  C10  aromatic  1.390  0.020  1.390
 67F  C07  C12  aromatic  1.395  0.020  1.395
 67F  C10  S13  single    1.775  0.020  1.775
 67F  C10  C11  aromatic  1.387  0.020  1.387
 67F  S13  O14  double    1.454  0.020  1.454
 67F  S13  O15  double    1.457  0.020  1.457
 67F  C12  C11  aromatic  1.386  0.020  1.386
 67F  C05  C06  aromatic  1.387  0.020  1.387
 67F  C43  H1   single    0.970  0.020  1.090
 67F  C43  H2   single    0.970  0.020  1.090
 67F  C43  H3   single    0.970  0.020  1.090
 67F  N40  H4   single    0.860  0.020  1.020
 67F  C31  H5   single    0.970  0.020  1.090
 67F  C32  H6   single    0.970  0.020  1.090
 67F  O39  H7   single    0.850  0.020  0.980
 67F  C33  H8   single    0.970  0.020  1.090
 67F  O38  H9   single    0.850  0.020  0.980
 67F  C34  H10  single    0.970  0.020  1.090
 67F  C36  H11  single    0.970  0.020  1.090
 67F  C36  H12  single    0.970  0.020  1.090
 67F  O37  H13  single    0.850  0.020  0.980
 67F  C30  H14  single    0.970  0.020  1.090
 67F  N29  H15  single    0.860  0.020  1.020
 67F  N26  H16  single    0.860  0.020  1.020
 67F  C25  H17  single    0.970  0.020  1.090
 67F  C25  H18  single    0.970  0.020  1.090
 67F  C24  H19  single    0.970  0.020  1.090
 67F  C24  H20  single    0.970  0.020  1.090
 67F  C17  H21  single    0.970  0.020  1.090
 67F  C21  H22  single    0.970  0.020  1.090
 67F  C23  H23  single    0.970  0.020  1.090
 67F  C23  H24  single    0.970  0.020  1.090
 67F  C23  H25  single    0.970  0.020  1.090
 67F  C22  H26  single    0.970  0.020  1.090
 67F  C22  H27  single    0.970  0.020  1.090
 67F  C22  H28  single    0.970  0.020  1.090
 67F  C09  H30  single    0.930  0.020  1.080
 67F  C08  H31  single    0.930  0.020  1.080
 67F  C11  H32  single    0.930  0.020  1.080
 67F  C12  H33  single    0.930  0.020  1.080
 67F  C06  H34  single    0.930  0.020  1.080
 67F  C05  H35  single    0.930  0.020  1.080
 67F  C04  H36  single    0.930  0.020  1.080
 67F  C03  H37  single    0.930  0.020  1.080
 67F  C02  H38  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
 67F  N40  C41  C43  115.27  3.000
 67F  N40  C41  O42  123.00  3.000
 67F  C43  C41  O42  121.74  3.000
 67F  H3   C43  H2   108.36  3.000
 67F  H3   C43  H1   107.29  3.000
 67F  H2   C43  H1   108.74  3.000
 67F  H3   C43  C41  109.12  3.000
 67F  H2   C43  C41  113.61  3.000
 67F  H1   C43  C41  109.53  3.000
 67F  H4   N40  C31  117.78  3.000
 67F  H4   N40  C41  118.29  3.000
 67F  C31  N40  C41  123.76  3.000
 67F  H5   C31  C30  108.95  3.000
 67F  H5   C31  C32  108.86  3.000
 67F  C30  C31  C32  108.74  3.000
 67F  H5   C31  N40  108.38  3.000
 67F  C30  C31  N40  110.97  3.000
 67F  C32  C31  N40  110.89  3.000
 67F  H6   C32  C33  107.45  3.000
 67F  H6   C32  O39  110.77  3.000
 67F  C33  C32  O39  111.82  3.000
 67F  H6   C32  C31  108.20  3.000
 67F  C33  C32  C31  110.13  3.000
 67F  O39  C32  C31  108.42  3.000
 67F  H7   O39  C32  107.78  3.000
 67F  H8   C33  C34  108.60  3.000
 67F  H8   C33  O38  111.13  3.000
 67F  C34  C33  O38  111.81  3.000
 67F  H8   C33  C32  108.06  3.000
 67F  C34  C33  C32  110.32  3.000
 67F  O38  C33  C32  106.84  3.000
 67F  H9   O38  C33  109.27  3.000
 67F  H10  C34  O35  110.06  3.000
 67F  H10  C34  C36  109.02  3.000
 67F  O35  C34  C36  107.83  3.000
 67F  H10  C34  C33  108.60  3.000
 67F  O35  C34  C33  109.56  3.000
 67F  C36  C34  C33  111.76  3.000
 67F  H12  C36  H11  107.05  3.000
 67F  H12  C36  O37  111.97  3.000
 67F  H11  C36  O37  111.45  3.000
 67F  H12  C36  C34  108.80  3.000
 67F  H11  C36  C34  108.39  3.000
 67F  O37  C36  C34  109.08  3.000
 67F  H13  O37  C36  107.92  3.000
 67F  C30  O35  C34  112.95  3.000
 67F  H14  C30  N29  107.67  3.000
 67F  H14  C30  O35  110.20  3.000
 67F  N29  C30  O35  108.89  3.000
 67F  H14  C30  C31  109.37  3.000
 67F  N29  C30  C31  110.67  3.000
 67F  O35  C30  C31  110.01  3.000
 67F  H15  N29  C27  117.99  3.000
 67F  H15  N29  C30  116.36  3.000
 67F  C27  N29  C30  125.19  3.000
 67F  N26  C27  S28  121.78  3.000
 67F  S28  C27  N29  123.29  3.000
 67F  N26  C27  N29  114.93  3.000
 67F  H16  N26  C25  117.16  3.000
 67F  H16  N26  C27  118.32  3.000
 67F  C25  N26  C27  124.51  3.000
 67F  H18  C25  H17  107.15  3.000
 67F  H18  C25  C24  110.19  3.000
 67F  H17  C25  C24  110.83  3.000
 67F  H18  C25  N26  110.83  3.000
 67F  H17  C25  N26  110.00  3.000
 67F  C24  C25  N26  107.87  3.000
 67F  H20  C24  H19  105.02  3.000
 67F  H20  C24  N16  108.29  3.000
 67F  H19  C24  N16  109.45  3.000
 67F  H20  C24  C25  109.60  3.000
 67F  H19  C24  C25  109.49  3.000
 67F  N16  C24  C25  114.55  3.000
 67F  S13  N16  C17  116.86  3.000
 67F  S13  N16  C24  118.55  3.000
 67F  C17  N16  C24  124.34  3.000
 67F  H21  C17  C18  105.68  3.000
 67F  H21  C17  C21  103.22  3.000
 67F  C18  C17  C21  111.96  3.000
 67F  H21  C17  N16  106.10  3.000
 67F  C21  C17  N16  114.90  3.000
 67F  C18  C17  N16  113.76  3.000
 67F  H22  C21  C22  105.17  3.000
 67F  H22  C21  C23  106.31  3.000
 67F  C22  C21  C23  112.96  3.000
 67F  H22  C21  C17  102.61  3.000
 67F  C23  C21  C17  112.16  3.000
 67F  C22  C21  C17  116.29  3.000
 67F  H25  C23  H24  107.58  3.000
 67F  H25  C23  H23  107.18  3.000
 67F  H24  C23  H23  107.24  3.000
 67F  H25  C23  C21  110.90  3.000
 67F  H24  C23  C21  110.31  3.000
 67F  H23  C23  C21  113.38  3.000
 67F  H28  C22  H27  106.79  3.000
 67F  H28  C22  H26  107.49  3.000
 67F  H27  C22  H26  107.15  3.000
 67F  H28  C22  C21  114.37  3.000
 67F  H27  C22  C21  109.56  3.000
 67F  H26  C22  C21  111.14  3.000
 67F  O19  C18  O20  127.23  3.000
 67F  O20  C18  C17  114.24  3.000
 67F  O19  C18  C17  118.52  3.000
 67F  C10  S13  O15  107.40  3.000
 67F  O15  S13  O14  119.33  3.000
 67F  C10  S13  O14  106.78  3.000
 67F  O15  S13  N16  108.06  3.000
 67F  O14  S13  N16  109.72  3.000
 67F  C10  S13  N16  104.55  3.000
 67F  C11  C10  C09  120.52  3.000
 67F  C11  C10  S13  120.20  3.000
 67F  C09  C10  S13  119.25  3.000
 67F  H30  C09  C08  119.36  3.000
 67F  H30  C09  C10  121.16  3.000
 67F  C08  C09  C10  119.47  3.000
 67F  H31  C08  C07  120.05  3.000
 67F  H31  C08  C09  118.84  3.000
 67F  C07  C08  C09  121.11  3.000
 67F  H32  C11  C12  119.58  3.000
 67F  H32  C11  C10  120.97  3.000
 67F  C12  C11  C10  119.44  3.000
 67F  H33  C12  C07  120.11  3.000
 67F  H33  C12  C11  118.75  3.000
 67F  C07  C12  C11  121.12  3.000
 67F  C01  C07  C12  120.88  3.000
 67F  C12  C07  C08  118.34  3.000
 67F  C01  C07  C08  120.78  3.000
 67F  C02  C01  C06  118.49  3.000
 67F  C06  C01  C07  120.77  3.000
 67F  C02  C01  C07  120.73  3.000
 67F  H34  C06  C05  119.30  3.000
 67F  H34  C06  C01  119.92  3.000
 67F  C05  C06  C01  120.78  3.000
 67F  H35  C05  C04  120.19  3.000
 67F  H35  C05  C06  119.60  3.000
 67F  C04  C05  C06  120.21  3.000
 67F  H36  C04  C03  120.24  3.000
 67F  H36  C04  C05  120.22  3.000
 67F  C03  C04  C05  119.54  3.000
 67F  H37  C03  C02  119.65  3.000
 67F  H37  C03  C04  120.09  3.000
 67F  C02  C03  C04  120.25  3.000
 67F  H38  C02  C03  119.16  3.000
 67F  H38  C02  C01  120.10  3.000
 67F  C03  C02  C01  120.73  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
 67F  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 67F  CONST_02  C07  C12  C11  C10     0.00   0.0  0
 67F  CONST_03  C01  C07  C08  C09   180.00   0.0  0
 67F  CONST_04  C12  C07  C08  C09     0.00   0.0  0
 67F  CONST_05  C12  C11  C10  C09     0.00   0.0  0
 67F  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 67F  CONST_09  C11  C12  C07  C08     0.00   0.0  0
 67F  CONST_10  C01  C07  C12  C11   180.00   0.0  0
 67F  CONST_13  C03  C02  C01  C07   180.00   0.0  0
 67F  CONST_14  C05  C06  C01  C07   180.00   0.0  0
 67F  CONST_15  C04  C03  C02  C01     0.00   0.0  0
 67F  CONST_16  C04  C05  C06  C01     0.00   0.0  0
 67F  CONST_17  C03  C02  C01  C06     0.00   0.0  0
 67F  CONST_18  C03  C04  C05  C06     0.00   0.0  0
 67F  CONST_19  C02  C03  C04  C05     0.00   0.0  0
 67F  CONST_20  C02  C01  C06  C05     0.00   0.0  0
 67F  CONST_21  C08  C09  C10  S13   180.00   0.0  0
 67F  CONST_22  C12  C11  C10  S13   180.00   0.0  0
 67F  CONST_23  H31  C08  C09  C10   180.00   0.0  0
 67F  CONST_24  H33  C12  C11  C10   180.00   0.0  0
 67F  CONST_25  H32  C11  C10  C09   180.00   0.0  0
 67F  CONST_26  H30  C09  C10  C11   180.00   0.0  0
 67F  CONST_27  H38  C02  C01  C07     0.00   0.0  0
 67F  CONST_28  H34  C06  C01  C07     0.00   0.0  0
 67F  CONST_29  H37  C03  C02  C01   180.00   0.0  0
 67F  CONST_30  H35  C05  C06  C01   180.00   0.0  0
 67F  CONST_31  H36  C04  C05  C06   180.00   0.0  0
 67F  CONST_32  C31  N40  C41  O42     0.00   0.0  0
 67F  CONST_33  C31  N40  C41  C43   180.00   0.0  0
 67F  CONST_34  N26  C27  N29  C30   180.00   0.0  0
 67F  CONST_35  S28  C27  N29  C30     0.00   0.0  0
 67F  CONST_36  C25  N26  C27  N29   180.00   0.0  0
 67F  CONST_37  C25  N26  C27  S28     0.00   0.0  0
 67F  CONST_38  H4   N40  C41  O42   180.00   0.0  0
 67F  CONST_39  H16  N26  C27  N29     0.00   0.0  0
 67F  CONST_40  H15  N29  C27  S28   180.00   0.0  0
 67F  Var_01    C09  C10  S13  N16   -80.11  30.0  2
 67F  Var_02    C10  S13  N16  C24    99.89  30.0  3
 67F  Var_03    C24  C25  N26  C27  -172.08  30.0  3
 67F  Var_04    N16  C24  C25  N26   178.29  30.0  3
 67F  Var_05    C17  N16  C24  C25   -82.23  30.0  3
 67F  Var_06    H1   C43  C41  O42    54.16  30.0  3
 67F  Var_07    H26  C22  C21  C17    52.78  30.0  3
 67F  Var_08    H23  C23  C21  C17    67.92  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
 67F  chir_01  C31  C32  N40  C30  negativ
 67F  chir_02  C32  O39  C31  C33  positiv
 67F  chir_03  C33  O38  C34  C32  positiv
 67F  chir_04  C34  O35  C33  C36  negativ
 67F  chir_05  C30  O35  N29  C31  negativ
 67F  chir_06  C17  C18  C21  N16  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
 67F  plan-1  S13  0.020
 67F  plan-1  C10  0.020
 67F  plan-1  C09  0.020
 67F  plan-1  C08  0.020
 67F  plan-1  C11  0.020
 67F  plan-1  C12  0.020
 67F  plan-1  C07  0.020
 67F  plan-1  C01  0.020
 67F  plan-1  H30  0.020
 67F  plan-1  H31  0.020
 67F  plan-1  H32  0.020
 67F  plan-1  H33  0.020
 67F  plan-2  C07  0.020
 67F  plan-2  C01  0.020
 67F  plan-2  C06  0.020
 67F  plan-2  C05  0.020
 67F  plan-2  C04  0.020
 67F  plan-2  C03  0.020
 67F  plan-2  C02  0.020
 67F  plan-2  H34  0.020
 67F  plan-2  H35  0.020
 67F  plan-2  H36  0.020
 67F  plan-2  H37  0.020
 67F  plan-2  H38  0.020
 67F  plan-3  O42  0.020
 67F  plan-3  C41  0.020
 67F  plan-3  C43  0.020
 67F  plan-3  N40  0.020
 67F  plan-3  C31  0.020
 67F  plan-3  H4   0.020
 67F  plan-4  C30  0.020
 67F  plan-4  N29  0.020
 67F  plan-4  C27  0.020
 67F  plan-4  S28  0.020
 67F  plan-4  N26  0.020
 67F  plan-4  C25  0.020
 67F  plan-4  H15  0.020
 67F  plan-4  H16  0.020
 67F  plan-5  C17  0.020
 67F  plan-5  C18  0.020
 67F  plan-5  O20  0.020
 67F  plan-5  O19  0.020

