# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 09:48:37 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O
#
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
 649  649  5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine  ligand  80  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_649
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
 649  C15  C  CH2   0  -0.419  10.1044  -1.2387  -14.0694
 649  C16  C  CH2   0  -0.597  10.4370   0.1778  -13.6273
 649  C13  C  CH2   0  -0.428   8.2581  -2.8924  -14.5700
 649  C17  C  C     0   0.612  11.9112   0.4804  -13.6470
 649  C11  C  CH2   0  -0.414   6.0309  -3.3340  -13.3619
 649  C10  C  CH2   0  -0.410   4.5494  -3.6341  -13.5574
 649  C2   C  CR16  0  -0.284  -2.6104  -5.2743   -8.5277
 649  C1   C  CR16  0  -0.241  -1.2908  -5.0546   -8.1674
 649  C6   C  CR16  0  -0.383  -0.3095  -4.8378   -9.1299
 649  C5   C  CR6   0   0.384  -0.6562  -4.8408  -10.4796
 649  C4   C  CR16  0  -0.347  -1.9864  -5.0635  -10.8470
 649  C3   C  CR16  0  -0.240  -2.9492  -5.2773   -9.8775
 649  O2   O  O     0  -0.419  12.7898  -0.3420  -13.5953
 649  C14  C  CH2   0  -0.423   8.6042  -1.5030  -14.0498
 649  C12  C  CH2   0  -0.424   6.7628  -3.1701  -14.6881
 649  C9   C  CH2   0  -0.425   3.7941  -3.8662  -12.2556
 649  C8   C  CH2   0  -0.455   2.3162  -4.1600  -12.4872
 649  C7   C  CH2   0  -0.170   1.5757  -4.3829  -11.1861
 649  O1   O  O2    0  -0.478   0.2129  -4.6402  -11.4889
 649  N6   N  NC1   0  -0.844  12.1917   1.8379  -13.7142
 649  S    S  S     0   1.614  13.7245   2.4715  -13.6685
 649  O4   O  OS    0  -0.608  14.5000   1.8821  -12.6141
 649  O3   O  OS    0  -0.632  13.5393   3.8994  -13.7512
 649  O5   O  OC2   0  -0.567  14.3806   1.9229  -15.0023
 649  C18  C  CH2   0  -0.198  13.8666   2.3771  -16.2718
 649  C19  C  CH1   0   0.008  13.8381   1.2065  -17.2170
 649  O6   O  O2    0  -0.488  12.9107   0.2395  -16.7514
 649  C22  C  CH1   0   0.169  12.2344  -0.3654  -17.8199
 649  C21  C  CH1   0  -0.045  12.7900   0.2478  -19.1089
 649  O7   O  OH1   0  -0.661  13.8300  -0.5779  -19.5528
 649  C20  C  CH1   0  -0.034  13.3340   1.5915  -18.6064
 649  O8   O  OH1   0  -0.653  14.3747   2.1119  -19.3780
 649  N1   N  NR5   0  -0.535  10.8106  -0.1505  -17.6503
 649  C25  C  CR56  0   0.487   9.8349  -1.0547  -17.9607
 649  N3   N  N     0  -0.456   9.9794  -2.2790  -18.4613
 649  C26  C  CR16  0   0.042   8.8119  -2.8769  -18.6292
 649  N4   N  N     0  -0.471   7.5964  -2.4047  -18.3674
 649  C27  C  CR6   0   0.471   7.4686  -1.1728  -17.8626
 649  N5   N  NH2   0  -0.820   6.2508  -0.6955  -17.6025
 649  C24  C  CR56  0   0.011   8.6418  -0.4290  -17.6377
 649  N2   N  N     0  -0.446   8.8712   0.8258  -17.1378
 649  C23  C  CR15  0   0.104  10.1649   0.9535  -17.1629
 649  H1   H  HCH2  0   0.235  10.6119  -1.9590  -13.4238
 649  H2   H  HCH2  0   0.225  10.4879  -1.4071  -15.0798
 649  H3   H  HCH2  0   0.264   9.9003   0.9037  -14.2435
 649  H4   H  HCH2  0   0.297  10.0905   0.3480  -12.6013
 649  H5   H  HCH2  0   0.211   8.7244  -3.6518  -13.9326
 649  H6   H  HCH2  0   0.218   8.7110  -3.0146  -15.5590
 649  H7   H  HCH2  0   0.206   6.4958  -4.1459  -12.7913
 649  H8   H  HCH2  0   0.212   6.1360  -2.4331  -12.7489
 649  H9   H  HCH2  0   0.209   4.0836  -2.8063  -14.1035
 649  H10  H  HCH2  0   0.209   4.4429  -4.5158  -14.1987
 649  H12  H  HCR6  0   0.257  -1.0086  -5.0483   -7.1222
 649  H13  H  HCR6  0   0.277   0.7095  -4.6700   -8.8087
 649  H14  H  HCR6  0   0.259  -2.2527  -5.0677  -11.8970
 649  H15  H  HCR6  0   0.256  -3.9749  -5.4478  -10.1791
 649  H16  H  HCH2  0   0.213   8.0947  -0.7538  -14.6651
 649  H17  H  HCH2  0   0.221   8.2289  -1.3680  -13.0307
 649  H18  H  HCH2  0   0.207   6.2943  -2.3670  -15.2675
 649  H19  H  HCH2  0   0.215   6.6224  -4.0821  -15.2767
 649  H20  H  HCH2  0   0.216   4.2533  -4.6991  -11.7126
 649  H21  H  HCH2  0   0.216   3.8971  -2.9872  -11.6108
 649  H22  H  HCH2  0   0.227   1.8573  -3.3254  -13.0255
 649  H23  H  HCH2  0   0.228   2.2146  -5.0443  -13.1232
 649  H24  H  HCH2  0   0.219   2.0092  -5.2279  -10.6377
 649  H25  H  HCH2  0   0.219   1.6618  -3.4972  -10.5459
 649  H26  H  HNC1  0   0.454  11.4391   2.5161  -13.7182
 649  H27  H  HCH2  0   0.287  14.5284   3.1550  -16.6530
 649  H28  H  HCH2  0   0.249  12.8652   2.8013  -16.1644
 649  H29  H  HCH1  0   0.268  14.8403   0.7664  -17.2951
 649  H30  H  HCH1  0   0.284  12.3811  -1.4489  -17.8166
 649  H31  H  HCH1  0   0.267  12.0082   0.3683  -19.8682
 649  H32  H  HOH1  0   0.454  14.4459  -0.0335  -20.0586
 649  H33  H  HCH1  0   0.248  12.5045   2.3057  -18.5156
 649  H34  H  HOH1  0   0.473  14.0005   2.6223  -20.1035
 649  H35  H  HCR6  0   0.254   8.8442  -3.8825  -19.0349
 649  H36  H  HNH2  0   0.404   5.4412  -1.2766  -17.7362
 649  H37  H  HNH2  0   0.411   6.1252   0.2035  -17.1721
 649  H38  H  HCR5  0   0.289  10.6935   1.8319  -16.8266
 649  H11  H  HCR6  0   0.252  -3.3659  -5.4409   -7.7715

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
 649  N4   C26  aromatic  1.330  0.020  1.330
 649  N4   C27  aromatic  1.337  0.020  1.337
 649  C26  N3   aromatic  1.322  0.020  1.322
 649  N5   C27  single    1.334  0.020  1.334
 649  C27  C24  aromatic  1.407  0.020  1.407
 649  N3   C25  aromatic  1.331  0.020  1.331
 649  C25  C24  aromatic  1.385  0.020  1.385
 649  C25  N1   aromatic  1.366  0.020  1.366
 649  O7   C21  single    1.400  0.020  1.400
 649  C24  N2   aromatic  1.370  0.020  1.370
 649  C21  C22  single    1.532  0.020  1.532
 649  C21  C20  single    1.534  0.020  1.534
 649  N1   C22  single    1.450  0.020  1.450
 649  N1   C23  aromatic  1.369  0.020  1.369
 649  N2   C23  aromatic  1.300  0.020  1.300
 649  C22  O6   single    1.402  0.020  1.402
 649  O8   C20  single    1.396  0.020  1.396
 649  C20  C19  single    1.527  0.020  1.527
 649  O6   C19  single    1.418  0.020  1.418
 649  C19  C18  single    1.505  0.020  1.505
 649  C18  O5   single    1.443  0.020  1.443
 649  C13  C12  single    1.525  0.020  1.525
 649  C13  C14  single    1.523  0.020  1.523
 649  C12  C11  single    1.524  0.020  1.524
 649  O5   S    single    1.585  0.020  1.585
 649  C15  C14  single    1.523  0.020  1.523
 649  C15  C16  single    1.521  0.020  1.521
 649  O2   C17  double    1.205  0.020  1.205
 649  C11  C10  single    1.524  0.020  1.524
 649  C10  C9   single    1.523  0.020  1.523
 649  C17  C16  single    1.505  0.020  1.505
 649  C17  N6   single    1.388  0.020  1.388
 649  S    N6   single    1.659  0.020  1.659
 649  S    O3   double    1.442  0.020  1.442
 649  S    O4   double    1.435  0.020  1.435
 649  C9   C8   single    1.525  0.020  1.525
 649  C8   C7   single    1.514  0.020  1.514
 649  C7   O1   single    1.420  0.020  1.420
 649  O1   C5   single    1.347  0.020  1.347
 649  C5   C4   aromatic  1.398  0.020  1.398
 649  C5   C6   aromatic  1.394  0.020  1.394
 649  C4   C3   aromatic  1.383  0.020  1.383
 649  C6   C1   aromatic  1.392  0.020  1.392
 649  C3   C2   aromatic  1.392  0.020  1.392
 649  C1   C2   aromatic  1.385  0.020  1.385
 649  C15  H1   single    0.970  0.020  1.090
 649  C15  H2   single    0.970  0.020  1.090
 649  C16  H3   single    0.970  0.020  1.090
 649  C16  H4   single    0.970  0.020  1.090
 649  C13  H5   single    0.970  0.020  1.090
 649  C13  H6   single    0.970  0.020  1.090
 649  C11  H7   single    0.970  0.020  1.090
 649  C11  H8   single    0.970  0.020  1.090
 649  C10  H9   single    0.970  0.020  1.090
 649  C10  H10  single    0.970  0.020  1.090
 649  C2   H11  single    0.930  0.020  1.080
 649  C1   H12  single    0.930  0.020  1.080
 649  C6   H13  single    0.930  0.020  1.080
 649  C4   H14  single    0.930  0.020  1.080
 649  C3   H15  single    0.930  0.020  1.080
 649  C14  H16  single    0.970  0.020  1.090
 649  C14  H17  single    0.970  0.020  1.090
 649  C12  H18  single    0.970  0.020  1.090
 649  C12  H19  single    0.970  0.020  1.090
 649  C9   H20  single    0.970  0.020  1.090
 649  C9   H21  single    0.970  0.020  1.090
 649  C8   H22  single    0.970  0.020  1.090
 649  C8   H23  single    0.970  0.020  1.090
 649  C7   H24  single    0.970  0.020  1.090
 649  C7   H25  single    0.970  0.020  1.090
 649  N6   H26  single    0.860  0.020  1.020
 649  C18  H27  single    0.970  0.020  1.090
 649  C18  H28  single    0.970  0.020  1.090
 649  C19  H29  single    0.970  0.020  1.090
 649  C22  H30  single    0.970  0.020  1.090
 649  C21  H31  single    0.970  0.020  1.090
 649  O7   H32  single    0.850  0.020  0.980
 649  C20  H33  single    0.970  0.020  1.090
 649  O8   H34  single    0.850  0.020  0.980
 649  C26  H35  single    0.930  0.020  1.080
 649  N5   H36  single    0.860  0.020  1.020
 649  N5   H37  single    0.860  0.020  1.020
 649  C23  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
 649  H2   C15  H1   106.35  3.000
 649  H2   C15  C14  109.29  3.000
 649  H1   C15  C14  109.60  3.000
 649  H2   C15  C16  109.59  3.000
 649  H1   C15  C16  109.93  3.000
 649  C14  C15  C16  111.92  3.000
 649  H4   C16  H3   105.62  3.000
 649  H4   C16  C17  106.90  3.000
 649  H3   C16  C17  109.88  3.000
 649  H4   C16  C15  110.34  3.000
 649  H3   C16  C15  110.32  3.000
 649  C17  C16  C15  113.43  3.000
 649  H6   C13  H5   105.80  3.000
 649  H6   C13  C12  108.38  3.000
 649  H5   C13  C12  109.64  3.000
 649  H6   C13  C14  108.44  3.000
 649  H5   C13  C14  109.68  3.000
 649  C12  C13  C14  114.53  3.000
 649  N6   C17  O2   121.49  3.000
 649  N6   C17  C16  113.28  3.000
 649  O2   C17  C16  125.22  3.000
 649  H8   C11  H7   106.11  3.000
 649  H8   C11  C12  110.66  3.000
 649  H7   C11  C12  109.21  3.000
 649  H8   C11  C10  109.10  3.000
 649  H7   C11  C10  109.47  3.000
 649  C12  C11  C10  112.12  3.000
 649  H10  C10  H9   105.96  3.000
 649  H10  C10  C9   109.24  3.000
 649  H9   C10  C9   109.29  3.000
 649  H10  C10  C11  109.16  3.000
 649  H9   C10  C11  109.18  3.000
 649  C9   C10  C11  113.73  3.000
 649  H11  C2   C3   120.51  3.000
 649  H11  C2   C1   120.52  3.000
 649  C3   C2   C1   118.97  3.000
 649  H12  C1   C6   118.89  3.000
 649  H12  C1   C2   120.02  3.000
 649  C6   C1   C2   121.10  3.000
 649  H13  C6   C5   121.49  3.000
 649  H13  C6   C1   118.89  3.000
 649  C5   C6   C1   119.61  3.000
 649  O1   C5   C4   116.16  3.000
 649  C4   C5   C6   119.45  3.000
 649  O1   C5   C6   124.39  3.000
 649  H14  C4   C3   120.51  3.000
 649  H14  C4   C5   119.30  3.000
 649  C3   C4   C5   120.19  3.000
 649  H15  C3   C4   119.26  3.000
 649  H15  C3   C2   120.07  3.000
 649  C4   C3   C2   120.67  3.000
 649  H17  C14  H16  106.21  3.000
 649  H17  C14  C13  110.65  3.000
 649  H16  C14  C13  109.05  3.000
 649  H17  C14  C15  109.16  3.000
 649  H16  C14  C15  109.40  3.000
 649  C13  C14  C15  112.18  3.000
 649  H19  C12  H18  105.76  3.000
 649  H19  C12  C11  108.47  3.000
 649  H18  C12  C11  109.50  3.000
 649  H19  C12  C13  108.60  3.000
 649  H18  C12  C13  109.07  3.000
 649  C11  C12  C13  115.03  3.000
 649  H21  C9   H20  106.21  3.000
 649  H21  C9   C8   109.59  3.000
 649  H20  C9   C8   109.59  3.000
 649  H21  C9   C10  109.54  3.000
 649  H20  C9   C10  109.38  3.000
 649  C8   C9   C10  112.36  3.000
 649  H23  C8   H22  106.95  3.000
 649  H23  C8   C7   109.59  3.000
 649  H22  C8   C7   109.27  3.000
 649  H23  C8   C9   109.52  3.000
 649  H22  C8   C9   109.53  3.000
 649  C7   C8   C9   111.85  3.000
 649  H25  C7   H24  107.42  3.000
 649  H25  C7   O1   110.27  3.000
 649  H24  C7   O1   110.27  3.000
 649  H25  C7   C8   110.16  3.000
 649  H24  C7   C8   110.48  3.000
 649  O1   C7   C8   108.24  3.000
 649  C7   O1   C5   119.12  3.000
 649  H26  N6   S    115.51  3.000
 649  H26  N6   C17  120.32  3.000
 649  S    N6   C17  123.98  3.000
 649  O5   S    O3   110.34  3.000
 649  O3   S    O4   121.20  3.000
 649  O5   S    O4   104.62  3.000
 649  O4   S    N6   111.26  3.000
 649  O3   S    N6   104.94  3.000
 649  O5   S    N6   103.13  3.000
 649  C18  O5   S    118.95  3.000
 649  H28  C18  H27  108.28  3.000
 649  H28  C18  C19  110.26  3.000
 649  H27  C18  C19  110.30  3.000
 649  H28  C18  O5   111.23  3.000
 649  H27  C18  O5   108.42  3.000
 649  C19  C18  O5   108.33  3.000
 649  H29  C19  C20  109.74  3.000
 649  H29  C19  O6   110.31  3.000
 649  C20  C19  O6   104.75  3.000
 649  H29  C19  C18  109.84  3.000
 649  O6   C19  C18  109.67  3.000
 649  C20  C19  C18  112.43  3.000
 649  C22  O6   C19  111.07  3.000
 649  H30  C22  N1   106.16  3.000
 649  H30  C22  C21  110.53  3.000
 649  N1   C22  C21  113.29  3.000
 649  H30  C22  O6   111.13  3.000
 649  N1   C22  O6   108.70  3.000
 649  C21  C22  O6   107.08  3.000
 649  H31  C21  C20  112.55  3.000
 649  H31  C21  O7   112.01  3.000
 649  C20  C21  O7   110.91  3.000
 649  H31  C21  C22  111.60  3.000
 649  C20  C21  C22  101.75  3.000
 649  O7   C21  C22  107.46  3.000
 649  H32  O7   C21  107.90  3.000
 649  H33  C20  O8   111.49  3.000
 649  H33  C20  C21  109.19  3.000
 649  O8   C20  C21  114.19  3.000
 649  H33  C20  C19  109.75  3.000
 649  O8   C20  C19  110.53  3.000
 649  C21  C20  C19  101.20  3.000
 649  H34  O8   C20  108.92  3.000
 649  C23  N1   C25  106.13  3.000
 649  C23  N1   C22  128.65  3.000
 649  C25  N1   C22  125.22  3.000
 649  C24  C25  N3   126.64  3.000
 649  C24  C25  N1   105.26  3.000
 649  N3   C25  N1   128.09  3.000
 649  C26  N3   C25  111.59  3.000
 649  H35  C26  N4   115.46  3.000
 649  H35  C26  N3   116.13  3.000
 649  N4   C26  N3   128.41  3.000
 649  C27  N4   C26  119.25  3.000
 649  C24  C27  N5   122.75  3.000
 649  C24  C27  N4   117.88  3.000
 649  N5   C27  N4   119.38  3.000
 649  H37  N5   H36  118.26  3.000
 649  H37  N5   C27  121.20  3.000
 649  H36  N5   C27  120.17  3.000
 649  N2   C24  C27  133.00  3.000
 649  N2   C24  C25  110.76  3.000
 649  C27  C24  C25  116.23  3.000
 649  C23  N2   C24  104.45  3.000
 649  H38  C23  N2   124.15  3.000
 649  H38  C23  N1   122.45  3.000
 649  N2   C23  N1   113.40  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
 649  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 649  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 649  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 649  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 649  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 649  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 649  CONST_07  C26  N3   C25  N1    180.00   0.0  0
 649  CONST_08  C27  C24  C25  N1    180.00   0.0  0
 649  CONST_09  N2   C24  C25  N1      0.00   0.0  0
 649  CONST_10  C24  N2   C23  N1      0.00   0.0  0
 649  CONST_11  N4   C26  N3   C25     0.00   0.0  0
 649  CONST_12  N4   C27  C24  C25     0.00   0.0  0
 649  CONST_13  C23  N2   C24  C25     0.00   0.0  0
 649  CONST_14  N2   C23  N1   C25     0.00   0.0  0
 649  CONST_15  C27  N4   C26  N3      0.00   0.0  0
 649  CONST_16  C27  C24  C25  N3      0.00   0.0  0
 649  CONST_17  N2   C24  C25  N3    180.00   0.0  0
 649  CONST_18  C23  N1   C25  N3    180.00   0.0  0
 649  CONST_19  C24  C27  N4   C26     0.00   0.0  0
 649  CONST_20  C24  C25  N3   C26     0.00   0.0  0
 649  CONST_21  N2   C24  C27  N4    180.00   0.0  0
 649  CONST_22  C23  N2   C24  C27   180.00   0.0  0
 649  CONST_23  C23  N1   C25  C24     0.00   0.0  0
 649  CONST_24  N3   C25  N1   C22     0.00   0.0  0
 649  CONST_25  C24  C25  N1   C22   180.00   0.0  0
 649  CONST_26  N2   C23  N1   C22   180.00   0.0  0
 649  CONST_27  O1   C5   C6   C1    180.00   0.0  0
 649  CONST_28  O1   C5   C4   C3    180.00   0.0  0
 649  CONST_29  N5   C27  C24  C25   180.00   0.0  0
 649  CONST_30  N5   C27  N4   C26   180.00   0.0  0
 649  CONST_31  N2   C24  C27  N5      0.00   0.0  0
 649  CONST_32  H14  C4   C3   C2    180.00   0.0  0
 649  CONST_33  H13  C6   C1   C2    180.00   0.0  0
 649  CONST_34  H15  C3   C2   C1    180.00   0.0  0
 649  CONST_35  H11  C2   C1   C6    180.00   0.0  0
 649  CONST_36  H12  C1   C6   C5    180.00   0.0  0
 649  CONST_37  H38  C23  N1   C22     0.00   0.0  0
 649  CONST_38  H35  C26  N3   C25   180.00   0.0  0
 649  CONST_39  H36  N5   C27  N4      0.00   0.0  0
 649  CONST_40  H37  N5   C27  N4    180.00   0.0  0
 649  CONST_41  S    N6   C17  C16   180.00   0.0  0
 649  CONST_42  S    N6   C17  O2      0.00   0.0  0
 649  CONST_43  H26  N6   C17  C16     0.00   0.0  0
 649  Var_01    C8   C7   O1   C5   -178.49  30.0  2
 649  Var_02    C19  C18  O5   S    -140.19  30.0  2
 649  Var_03    C12  C13  C14  C15  -174.94  30.0  1
 649  Var_04    O2   C17  C16  C15   -22.37  30.0  2
 649  Var_05    C13  C14  C15  C16   176.61  30.0  3
 649  Var_06    C10  C11  C12  C13  -178.94  30.0  3
 649  Var_07    C14  C15  C16  C17  -179.43  30.0  1
 649  Var_08    O5   S    N6   C17    65.01  30.0  2
 649  Var_09    C14  C13  C12  C11   -71.20  30.0  2
 649  Var_10    C8   C9   C10  C11   179.86  30.0  3
 649  Var_11    C7   C8   C9   C10  -179.76  30.0  3
 649  Var_12    C9   C10  C11  C12   177.43  30.0  3
 649  Var_13    O1   C7   C8   C9    179.63  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
 649  chir_01  C19  C20  O6   C18  positiv
 649  chir_02  C22  O6   N1   C21  negativ
 649  chir_03  C21  O7   C22  C20  negativ
 649  chir_04  C20  O8   C19  C21  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
 649  plan-1  C2   0.020
 649  plan-1  C1   0.020
 649  plan-1  C6   0.020
 649  plan-1  C5   0.020
 649  plan-1  C4   0.020
 649  plan-1  C3   0.020
 649  plan-1  O1   0.020
 649  plan-1  H12  0.020
 649  plan-1  H13  0.020
 649  plan-1  H14  0.020
 649  plan-1  H15  0.020
 649  plan-1  H11  0.020
 649  plan-2  C22  0.020
 649  plan-2  N1   0.020
 649  plan-2  C25  0.020
 649  plan-2  N3   0.020
 649  plan-2  C26  0.020
 649  plan-2  N4   0.020
 649  plan-2  C27  0.020
 649  plan-2  N5   0.020
 649  plan-2  C24  0.020
 649  plan-2  N2   0.020
 649  plan-2  C23  0.020
 649  plan-2  H35  0.020
 649  plan-2  H38  0.020
 649  plan-3  C27  0.020
 649  plan-3  N5   0.020
 649  plan-3  H36  0.020
 649  plan-3  H37  0.020
 649  plan-4  C16  0.020
 649  plan-4  C17  0.020
 649  plan-4  O2   0.020
 649  plan-4  N6   0.020
 649  plan-4  S    0.020
 649  plan-4  H26  0.020

