# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 00:39:35 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1[S](=O)(=O)Nc2cncc(c2)C#CCN3CCN(CC3)C(C)C)C4=CCOCC4
#
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
 7XN  7XN  "5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide"
  ligand  69  36  .  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_7XN
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
 7XN  C10  C  CR6   0   0.003   -7.9511  -30.3952  23.9528
 7XN  C13  C  CR6   0  -0.377   -9.2601  -30.9045  22.0028
 7XN  C20  C  CR16  0  -0.107  -10.9475  -34.3046  22.3750
 7XN  C26  C  CR16  0  -0.244   -8.6029  -34.1155  21.9746
 7XN  C28  C  CSP   0   0.148   -7.0805  -35.1890  23.5523
 7XN  C01  C  CH3   0  -0.419  -12.7735  -30.5733  22.9178
 7XN  O05  O  O2    0  -0.459  -11.5867  -30.7932  22.1574
 7XN  C06  C  CR6   0   0.592  -10.4169  -30.6173  22.7462
 7XN  N07  N  N     0  -0.448  -10.3495  -30.2065  23.9913
 7XN  C08  C  CR16  0  -0.076   -9.1602  -30.0953  24.5712
 7XN  C11  C  CR16  0  -0.160   -8.0298  -30.7946  22.6175
 7XN  S14  S  S     0   1.376   -9.3750  -31.5041  20.3448
 7XN  O15  O  OS    0  -0.628   -8.0230  -31.7927  19.9044
 7XN  O16  O  OS    0  -0.625  -10.2235  -30.6666  19.5235
 7XN  N17  N  NC1   0  -0.819  -10.1853  -32.9592  20.5138
 7XN  C19  C  CR6   0   0.237   -9.9012  -33.7908  21.6090
 7XN  N22  N  N     0  -0.378  -10.7574  -35.0793  23.4303
 7XN  C23  C  CR16  0  -0.104   -9.5199  -35.3579  23.8054
 7XN  C25  C  CR6   0  -0.189   -8.4008  -34.8933  23.1124
 7XN  C29  C  CSP   0   0.098   -5.9477  -35.4061  23.8986
 7XN  C30  C  CH2   0  -0.461   -4.5700  -35.6594  24.3047
 7XN  N33  N  NT    0  -0.418   -3.6748  -34.5935  23.8949
 7XN  C34  C  CH2   0  -0.290   -2.3529  -34.7959  24.4565
 7XN  C37  C  CH2   0  -0.300   -1.4154  -33.6732  24.0590
 7XN  N40  N  NT    0  -0.419   -1.3130  -33.5390  22.6157
 7XN  C41  C  CH2   0  -0.297   -2.6417  -33.3546  22.0594
 7XN  C44  C  CH2   0  -0.292   -3.5710  -34.4855  22.4524
 7XN  C47  C  CH1   0  -0.047   -0.3766  -32.4779  22.2337
 7XN  C49  C  CH3   0  -0.689   -0.3705  -32.2376  20.7262
 7XN  C53  C  CH3   0  -0.673    1.0444  -32.8172  22.6786
 7XN  C57  C  C     0   0.080   -6.6629  -30.3279  24.6661
 7XN  C58  C  C1    0  -0.340   -5.6939  -31.2177  24.4381
 7XN  C60  C  CH2   0  -0.198   -4.3509  -31.1372  25.0871
 7XN  O63  O  O2    0  -0.476   -4.1314  -29.9307  25.7683
 7XN  C64  C  CH2   0  -0.185   -5.2423  -29.5503  26.5487
 7XN  C67  C  CH2   0  -0.521   -6.4422  -29.2316  25.6743
 7XN  H1   H  HCR6  0   0.283  -11.9752  -34.0746  22.1104
 7XN  H2   H  HCR6  0   0.302   -7.7506  -33.7763  21.4026
 7XN  H3   H  HCH3  0   0.256  -13.5961  -30.8004  22.2464
 7XN  H4   H  HCH3  0   0.240  -12.8162  -31.2322  23.7848
 7XN  H5   H  HCH3  0   0.242  -12.8473  -29.5384  23.2500
 7XN  H6   H  HCR6  0   0.276   -9.1815  -29.7666  25.6036
 7XN  H7   H  HCR6  0   0.297   -7.1256  -31.0137  22.0653
 7XN  H8   H  HNC1  0   0.427  -11.1731  -32.8651  20.3008
 7XN  H9   H  HCR6  0   0.268   -9.3963  -35.9711  24.6905
 7XN  H10  H  HCH2  0   0.242   -4.2581  -36.6402  23.9066
 7XN  H11  H  HCH2  0   0.279   -4.5363  -35.7476  25.3945
 7XN  H13  H  HCH2  0   0.198   -1.9215  -35.7590  24.1341
 7XN  H14  H  HCH2  0   0.242   -2.4246  -34.8227  25.5464
 7XN  H15  H  HCH2  0   0.244   -0.4385  -33.9024  24.4836
 7XN  H16  H  HCH2  0   0.200   -1.7538  -32.7338  24.5293
 7XN  H18  H  HCH2  0   0.197   -3.0895  -32.3947  22.3719
 7XN  H19  H  HCH2  0   0.247   -2.5914  -33.3419  20.9713
 7XN  H20  H  HCH2  0   0.245   -4.5572  -34.2845  22.0286
 7XN  H21  H  HCH2  0   0.197   -3.2093  -35.4274  22.0044
 7XN  H22  H  HCH1  0   0.186   -0.6710  -31.5307  22.7222
 7XN  H23  H  HCH3  0   0.235   -1.2964  -31.7983  20.3576
 7XN  H24  H  HCH3  0   0.236    0.4321  -31.5457  20.4711
 7XN  H25  H  HCH3  0   0.221   -0.1930  -33.1698  20.1859
 7XN  H26  H  HCH3  0   0.233    1.1591  -32.8695  23.7602
 7XN  H27  H  HCH3  0   0.218    1.3566  -33.7740  22.2559
 7XN  H28  H  HCH3  0   0.230    1.7349  -32.0517  22.3243
 7XN  H29  H  H     0   0.253   -5.8450  -32.0601  23.7699
 7XN  H30  H  HCH2  0   0.214   -4.2175  -32.0044  25.7536
 7XN  H31  H  HCH2  0   0.245   -3.5733  -31.2203  24.3232
 7XN  H32  H  HCH2  0   0.239   -4.9438  -28.6753  27.1269
 7XN  H33  H  HCH2  0   0.207   -5.5052  -30.3440  27.2616
 7XN  H34  H  HCH2  0   0.256   -6.3073  -28.2756  25.1587
 7XN  H35  H  HCH2  0   0.251   -7.3150  -29.1051  26.3194

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
 7XN  O16  S14  double    1.448  0.020  1.448
 7XN  C49  C47  single    1.527  0.020  1.527
 7XN  O15  S14  double    1.451  0.020  1.451
 7XN  S14  N17  single    1.674  0.020  1.674
 7XN  S14  C13  single    1.767  0.020  1.767
 7XN  N17  C19  single    1.404  0.020  1.404
 7XN  C53  C47  single    1.527  0.020  1.527
 7XN  C47  N40  single    1.466  0.020  1.466
 7XN  C41  N40  single    1.452  0.020  1.452
 7XN  C41  C44  single    1.516  0.020  1.516
 7XN  C19  C26  aromatic  1.387  0.020  1.387
 7XN  C19  C20  aromatic  1.395  0.020  1.395
 7XN  N40  C37  single    1.453  0.020  1.453
 7XN  O05  C01  single    1.427  0.020  1.427
 7XN  O05  C06  single    1.321  0.020  1.321
 7XN  C26  C25  aromatic  1.393  0.020  1.393
 7XN  C20  N22  aromatic  1.323  0.020  1.323
 7XN  C44  N33  single    1.450  0.020  1.450
 7XN  C13  C06  aromatic  1.405  0.020  1.405
 7XN  C13  C11  aromatic  1.380  0.020  1.380
 7XN  C06  N07  aromatic  1.313  0.020  1.313
 7XN  C25  C23  aromatic  1.396  0.020  1.396
 7XN  C25  C28  single    1.423  0.020  1.423
 7XN  N22  C23  aromatic  1.323  0.020  1.323
 7XN  C11  C10  aromatic  1.396  0.020  1.396
 7XN  C37  C34  single    1.516  0.020  1.516
 7XN  C28  C29  triple    1.204  0.020  1.204
 7XN  N33  C34  single    1.450  0.020  1.450
 7XN  N33  C30  single    1.451  0.020  1.451
 7XN  C29  C30  single    1.458  0.020  1.458
 7XN  N07  C08  aromatic  1.328  0.020  1.328
 7XN  C10  C08  aromatic  1.391  0.020  1.391
 7XN  C10  C57  single    1.474  0.020  1.474
 7XN  C57  C58  double    1.335  0.020  1.335
 7XN  C57  C67  single    1.506  0.020  1.506
 7XN  C58  C60  single    1.494  0.020  1.494
 7XN  C67  C64  single    1.518  0.020  1.518
 7XN  C60  O63  single    1.403  0.020  1.403
 7XN  O63  C64  single    1.410  0.020  1.410
 7XN  C20  H1   single    0.930  0.020  1.080
 7XN  C26  H2   single    0.930  0.020  1.080
 7XN  C01  H3   single    0.970  0.020  1.090
 7XN  C01  H4   single    0.970  0.020  1.090
 7XN  C01  H5   single    0.970  0.020  1.090
 7XN  C08  H6   single    0.930  0.020  1.080
 7XN  C11  H7   single    0.930  0.020  1.080
 7XN  N17  H8   single    0.890  0.020  1.040
 7XN  C23  H9   single    0.930  0.020  1.080
 7XN  C30  H10  single    0.970  0.020  1.090
 7XN  C30  H11  single    0.970  0.020  1.090
 7XN  C34  H13  single    0.970  0.020  1.090
 7XN  C34  H14  single    0.970  0.020  1.090
 7XN  C37  H15  single    0.970  0.020  1.090
 7XN  C37  H16  single    0.970  0.020  1.090
 7XN  C41  H18  single    0.970  0.020  1.090
 7XN  C41  H19  single    0.970  0.020  1.090
 7XN  C44  H20  single    0.970  0.020  1.090
 7XN  C44  H21  single    0.970  0.020  1.090
 7XN  C47  H22  single    0.970  0.020  1.090
 7XN  C49  H23  single    0.970  0.020  1.090
 7XN  C49  H24  single    0.970  0.020  1.090
 7XN  C49  H25  single    0.970  0.020  1.090
 7XN  C53  H26  single    0.970  0.020  1.090
 7XN  C53  H27  single    0.970  0.020  1.090
 7XN  C53  H28  single    0.970  0.020  1.090
 7XN  C58  H29  single    0.930  0.020  1.080
 7XN  C60  H30  single    0.970  0.020  1.090
 7XN  C60  H31  single    0.970  0.020  1.090
 7XN  C64  H32  single    0.970  0.020  1.090
 7XN  C64  H33  single    0.970  0.020  1.090
 7XN  C67  H34  single    0.970  0.020  1.090
 7XN  C67  H35  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
 7XN  C57  C10  C11  121.68  3.000
 7XN  C57  C10  C08  122.32  3.000
 7XN  C11  C10  C08  115.98  3.000
 7XN  S14  C13  C11  120.21  3.000
 7XN  C11  C13  C06  118.84  3.000
 7XN  S14  C13  C06  120.82  3.000
 7XN  H1   C20  N22  117.04  3.000
 7XN  H1   C20  C19  119.87  3.000
 7XN  N22  C20  C19  123.09  3.000
 7XN  H2   C26  C25  119.53  3.000
 7XN  H2   C26  C19  121.67  3.000
 7XN  C25  C26  C19  118.80  3.000
 7XN  C29  C28  C25  180.00  3.000
 7XN  H5   C01  H4   109.21  3.000
 7XN  H5   C01  H3   109.62  3.000
 7XN  H4   C01  H3   109.62  3.000
 7XN  H5   C01  O05  111.43  3.000
 7XN  H4   C01  O05  111.32  3.000
 7XN  H3   C01  O05  105.57  3.000
 7XN  C06  O05  C01  118.58  3.000
 7XN  N07  C06  O05  120.64  3.000
 7XN  N07  C06  C13  121.57  3.000
 7XN  O05  C06  C13  117.78  3.000
 7XN  C08  N07  C06  119.10  3.000
 7XN  H6   C08  N07  115.07  3.000
 7XN  H6   C08  C10  120.41  3.000
 7XN  N07  C08  C10  124.50  3.000
 7XN  H7   C11  C13  120.12  3.000
 7XN  H7   C11  C10  119.93  3.000
 7XN  C13  C11  C10  119.95  3.000
 7XN  N17  S14  O16  106.05  3.000
 7XN  N17  S14  O15  107.99  3.000
 7XN  O16  S14  O15  119.27  3.000
 7XN  N17  S14  C13  103.40  3.000
 7XN  O15  S14  C13  106.96  3.000
 7XN  O16  S14  C13  111.97  3.000
 7XN  H8   N17  C19  114.55  3.000
 7XN  H8   N17  S14  111.68  3.000
 7XN  C19  N17  S14  119.71  3.000
 7XN  N17  C19  C26  122.25  3.000
 7XN  C26  C19  C20  118.10  3.000
 7XN  N17  C19  C20  119.65  3.000
 7XN  C23  N22  C20  118.95  3.000
 7XN  H9   C23  C25  120.15  3.000
 7XN  H9   C23  N22  117.22  3.000
 7XN  C25  C23  N22  122.63  3.000
 7XN  C23  C25  C28  121.42  3.000
 7XN  C28  C25  C26  120.21  3.000
 7XN  C23  C25  C26  118.36  3.000
 7XN  C30  C29  C28  180.00  3.000
 7XN  H11  C30  H10  106.20  3.000
 7XN  H11  C30  N33  108.76  3.000
 7XN  H10  C30  N33  112.12  3.000
 7XN  H11  C30  C29  108.70  3.000
 7XN  H10  C30  C29  108.71  3.000
 7XN  N33  C30  C29  112.12  3.000
 7XN  C44  N33  C34  109.28  3.000
 7XN  C34  N33  C30  110.52  3.000
 7XN  C44  N33  C30  112.32  3.000
 7XN  H14  C34  H13  107.20  3.000
 7XN  H14  C34  C37  108.69  3.000
 7XN  H13  C34  C37  109.15  3.000
 7XN  H14  C34  N33  109.26  3.000
 7XN  H13  C34  N33  111.41  3.000
 7XN  C37  C34  N33  111.03  3.000
 7XN  H16  C37  H15  106.73  3.000
 7XN  H16  C37  N40  111.49  3.000
 7XN  H15  C37  N40  110.07  3.000
 7XN  H16  C37  C34  109.21  3.000
 7XN  H15  C37  C34  107.26  3.000
 7XN  N40  C37  C34  111.86  3.000
 7XN  C47  N40  C41  113.12  3.000
 7XN  C41  N40  C37  109.13  3.000
 7XN  C47  N40  C37  111.76  3.000
 7XN  H19  C41  H18  106.93  3.000
 7XN  H19  C41  C44  107.21  3.000
 7XN  H18  C41  C44  109.06  3.000
 7XN  H19  C41  N40  109.99  3.000
 7XN  H18  C41  N40  111.90  3.000
 7XN  C44  C41  N40  111.52  3.000
 7XN  H21  C44  H20  107.18  3.000
 7XN  H21  C44  C41  109.31  3.000
 7XN  H20  C44  C41  108.40  3.000
 7XN  H21  C44  N33  111.32  3.000
 7XN  H20  C44  N33  109.58  3.000
 7XN  C41  C44  N33  110.94  3.000
 7XN  H22  C47  C53  108.02  3.000
 7XN  H22  C47  C49  107.61  3.000
 7XN  C53  C47  C49  108.60  3.000
 7XN  H22  C47  N40  109.57  3.000
 7XN  C53  C47  N40  110.96  3.000
 7XN  C49  C47  N40  111.95  3.000
 7XN  H25  C49  H24  107.84  3.000
 7XN  H25  C49  H23  108.36  3.000
 7XN  H24  C49  H23  106.90  3.000
 7XN  H25  C49  C47  110.79  3.000
 7XN  H24  C49  C47  109.51  3.000
 7XN  H23  C49  C47  113.22  3.000
 7XN  H28  C53  H27  107.97  3.000
 7XN  H28  C53  H26  106.85  3.000
 7XN  H27  C53  H26  108.20  3.000
 7XN  H28  C53  C47  109.80  3.000
 7XN  H27  C53  C47  110.37  3.000
 7XN  H26  C53  C47  113.45  3.000
 7XN  C67  C57  C58  119.55  3.000
 7XN  C67  C57  C10  119.04  3.000
 7XN  C58  C57  C10  121.41  3.000
 7XN  H29  C58  C60  115.74  3.000
 7XN  H29  C58  C57  121.41  3.000
 7XN  C60  C58  C57  122.85  3.000
 7XN  H31  C60  H30  106.07  3.000
 7XN  H31  C60  O63  107.06  3.000
 7XN  H30  C60  O63  111.37  3.000
 7XN  H31  C60  C58  109.37  3.000
 7XN  H30  C60  C58  109.22  3.000
 7XN  O63  C60  C58  113.45  3.000
 7XN  C64  O63  C60  112.18  3.000
 7XN  H33  C64  H32  107.52  3.000
 7XN  H33  C64  C67  109.65  3.000
 7XN  H32  C64  C67  110.69  3.000
 7XN  H33  C64  O63  110.65  3.000
 7XN  H32  C64  O63  107.12  3.000
 7XN  C67  C64  O63  111.13  3.000
 7XN  H35  C67  H34  105.99  3.000
 7XN  H35  C67  C64  108.39  3.000
 7XN  H34  C67  C64  110.93  3.000
 7XN  H35  C67  C57  111.25  3.000
 7XN  H34  C67  C57  109.79  3.000
 7XN  C64  C67  C57  110.40  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
 7XN  CONST_01  C06  C13  C11  C10     0.00   0.0  0
 7XN  CONST_02  C06  N07  C08  C10     0.00   0.0  0
 7XN  CONST_03  C08  N07  C06  C13     0.00   0.0  0
 7XN  CONST_04  C08  C10  C11  C13     0.00   0.0  0
 7XN  CONST_05  C25  C26  C19  C20     0.00   0.0  0
 7XN  CONST_06  C25  C23  N22  C20     0.00   0.0  0
 7XN  CONST_07  N22  C20  C19  C26     0.00   0.0  0
 7XN  CONST_08  N22  C23  C25  C26     0.00   0.0  0
 7XN  CONST_09  C11  C13  C06  N07     0.00   0.0  0
 7XN  CONST_10  C11  C10  C08  N07     0.00   0.0  0
 7XN  CONST_11  C23  C25  C26  C19     0.00   0.0  0
 7XN  CONST_12  C23  N22  C20  C19     0.00   0.0  0
 7XN  CONST_13  C57  C10  C11  C13   180.00   0.0  0
 7XN  CONST_14  C57  C10  C08  N07   180.00   0.0  0
 7XN  CONST_15  S14  C13  C11  C10   180.00   0.0  0
 7XN  CONST_16  C19  C26  C25  C28   180.00   0.0  0
 7XN  CONST_17  N22  C23  C25  C28   180.00   0.0  0
 7XN  CONST_18  C11  C13  C06  O05   180.00   0.0  0
 7XN  CONST_19  C08  N07  C06  O05   180.00   0.0  0
 7XN  CONST_20  S14  C13  C06  N07   180.00   0.0  0
 7XN  CONST_21  C25  C26  C19  N17   180.00   0.0  0
 7XN  CONST_22  N22  C20  C19  N17   180.00   0.0  0
 7XN  CONST_23  H2   C26  C19  C20   180.00   0.0  0
 7XN  CONST_24  H9   C23  N22  C20   180.00   0.0  0
 7XN  CONST_25  H1   C20  C19  C26   180.00   0.0  0
 7XN  CONST_26  H9   C23  C25  C26   180.00   0.0  0
 7XN  CONST_27  H7   C11  C13  C06   180.00   0.0  0
 7XN  CONST_28  H6   C08  N07  C06   180.00   0.0  0
 7XN  CONST_29  H7   C11  C10  C08   180.00   0.0  0
 7XN  CONST_30  H6   C08  C10  C11   180.00   0.0  0
 7XN  CONST_31  H2   C26  C25  C23   180.00   0.0  0
 7XN  CONST_32  H1   C20  N22  C23   180.00   0.0  0
 7XN  CONST_33  H7   C11  C10  C57     0.00   0.0  0
 7XN  CONST_34  H6   C08  C10  C57     0.00   0.0  0
 7XN  CONST_37  H8   N17  C19  C20     0.00   0.0  0
 7XN  CONST_38  H8   N17  C19  C26   180.00   0.0  0
 7XN  Var_01    C60  C58  C57  C10   176.60  30.0  1
 7XN  Var_02    C64  C67  C57  C10   164.70  30.0  1
 7XN  Var_03    C58  C57  C10  C08   142.46  30.0  2
 7XN  Var_04    C67  C57  C10  C08   -37.41  30.0  2
 7XN  Var_05    C58  C57  C10  C11   -36.10  30.0  2
 7XN  Var_06    C67  C57  C10  C11   144.03  30.0  2
 7XN  Var_07    N40  C41  C44  N33    58.34  30.0  1
 7XN  Var_08    N40  C37  C34  N33   -57.39  30.0  1
 7XN  Var_09    C41  N40  C37  C34    55.75  30.0  1
 7XN  Var_10    C41  C44  N33  C34   -57.60  30.0  1
 7XN  Var_11    C44  C41  N40  C37   -56.13  30.0  1
 7XN  Var_12    C44  N33  C34  C37    57.08  30.0  1
 7XN  Var_13    O63  C60  C58  C57   -10.25  30.0  1
 7XN  Var_14    O63  C64  C67  C57    48.68  30.0  1
 7XN  Var_15    C64  C67  C57  C58   -15.17  30.0  1
 7XN  Var_16    C64  O63  C60  C58    44.72  30.0  1
 7XN  Var_17    C67  C57  C58  C60    -3.52  30.0  1
 7XN  Var_18    C67  C64  O63  C60   -65.45  30.0  1
 7XN  Var_19    C41  C44  N33  C30   179.37  30.0  1
 7XN  Var_20    C37  C34  N33  C30  -178.82  30.0  1
 7XN  Var_21    C47  N40  C37  C34  -178.38  30.0  1
 7XN  Var_22    C47  N40  C41  C44   178.79  30.0  1
 7XN  Var_23    H29  C58  C57  C10    -4.19  30.0  1
 7XN  Var_24    H34  C67  C57  C10   -72.69  30.0  1
 7XN  Var_25    H35  C67  C57  C10    44.31  30.0  1
 7XN  Var_26    H18  C41  C44  N33   -65.76  30.0  1
 7XN  Var_27    H19  C41  C44  N33   178.80  30.0  1
 7XN  Var_28    H15  C37  C34  N33  -178.18  30.0  1
 7XN  Var_29    H16  C37  C34  N33    66.51  30.0  1
 7XN  Var_30    H20  C44  N33  C34  -177.26  30.0  1
 7XN  Var_31    H21  C44  N33  C34    64.36  30.0  1
 7XN  Var_32    H18  C41  N40  C37    66.35  30.0  1
 7XN  Var_33    H19  C41  N40  C37  -174.94  30.0  1
 7XN  Var_34    H20  C44  C41  N40   178.70  30.0  1
 7XN  Var_35    H21  C44  C41  N40   -64.79  30.0  1
 7XN  Var_36    H13  C34  C37  N40    65.80  30.0  1
 7XN  Var_37    H14  C34  C37  N40  -177.59  30.0  1
 7XN  Var_38    H15  C37  N40  C41   174.89  30.0  1
 7XN  Var_39    H16  C37  N40  C41   -66.86  30.0  1
 7XN  Var_40    H13  C34  N33  C44   -64.80  30.0  1
 7XN  Var_41    H14  C34  N33  C44   176.95  30.0  1
 7XN  Var_42    H30  C60  C58  C57   114.62  30.0  1
 7XN  Var_43    H31  C60  C58  C57  -129.70  30.0  1
 7XN  Var_44    H32  C64  C67  C57   167.57  30.0  1
 7XN  Var_45    H33  C64  C67  C57   -73.97  30.0  1
 7XN  Var_46    H34  C67  C57  C58   107.44  30.0  1
 7XN  Var_47    H35  C67  C57  C58  -135.56  30.0  1
 7XN  Var_48    H32  C64  O63  C60   173.53  30.0  1
 7XN  Var_49    H33  C64  O63  C60    56.61  30.0  1
 7XN  Var_50    H29  C58  C60  O63   170.50  30.0  1
 7XN  Var_51    H34  C67  C64  O63   -73.26  30.0  1
 7XN  Var_52    H35  C67  C64  O63   170.77  30.0  1
 7XN  Var_53    H30  C60  O63  C64   -79.00  30.0  1
 7XN  Var_54    H31  C60  O63  C64   165.48  30.0  1
 7XN  Var_55    H29  C58  C57  C67   175.68  30.0  1
 7XN  Var_56    C19  N17  S14  C13   -38.76  30.0  3
 7XN  Var_57    C01  O05  C06  C13   176.80  30.0  2
 7XN  Var_58    N07  C06  O05  C01    -2.21  30.0  2
 7XN  Var_59    O16  S14  C13  C06    51.81  30.0  1
 7XN  Var_60    O15  S14  C13  C06  -175.80  30.0  1
 7XN  Var_61    N17  S14  C13  C06   -61.93  30.0  1
 7XN  Var_62    O16  S14  C13  C11  -132.46  30.0  1
 7XN  Var_63    O15  S14  C13  C11    -0.06  30.0  1
 7XN  Var_64    N17  S14  C13  C11   113.81  30.0  1
 7XN  Var_65    C44  N33  C30  C29   -64.77  30.0  1
 7XN  Var_66    C34  N33  C30  C29   172.90  30.0  1
 7XN  Var_67    C49  C47  N40  C37  -174.25  30.0  1
 7XN  Var_68    C53  C47  N40  C37    64.25  30.0  1
 7XN  Var_69    C49  C47  N40  C41   -50.60  30.0  1
 7XN  Var_70    C53  C47  N40  C41  -172.10  30.0  1
 7XN  Var_71    H20  C44  N33  C30    59.71  30.0  1
 7XN  Var_72    H21  C44  N33  C30   -58.67  30.0  1
 7XN  Var_73    H13  C34  N33  C30    59.29  30.0  1
 7XN  Var_74    H14  C34  N33  C30   -58.96  30.0  1
 7XN  Var_75    H10  C30  N33  C34   -64.47  30.0  3
 7XN  Var_76    H11  C30  N33  C34    52.66  30.0  3
 7XN  Var_77    H22  C47  N40  C37   -54.95  30.0  1
 7XN  Var_78    H22  C47  N40  C41    68.70  30.0  1
 7XN  Var_79    H10  C30  N33  C44    57.86  30.0  3
 7XN  Var_80    H11  C30  N33  C44   175.00  30.0  3
 7XN  Var_81    H18  C41  N40  C47   -58.73  30.0  1
 7XN  Var_82    H19  C41  N40  C47    59.98  30.0  1
 7XN  Var_83    H15  C37  N40  C47   -59.24  30.0  1
 7XN  Var_84    H16  C37  N40  C47    59.01  30.0  1
 7XN  Var_85    N33  C30  C29  C28    26.57  30.0  3
 7XN  Var_86    C19  N17  S14  O15    74.36  30.0  3
 7XN  Var_87    C19  N17  S14  O16  -156.71  30.0  3
 7XN  Var_88    C30  C29  C28  C25   -14.47  30.0  1
 7XN  Var_89    H8   N17  S14  C13    99.12  30.0  3
 7XN  Var_90    H3   C01  O05  C06  -178.54  30.0  3
 7XN  Var_91    H4   C01  O05  C06   -59.66  30.0  3
 7XN  Var_92    H5   C01  O05  C06    62.53  30.0  3
 7XN  Var_93    H23  C49  C47  N40    68.65  30.0  3
 7XN  Var_94    H24  C49  C47  N40  -172.16  30.0  3
 7XN  Var_95    H25  C49  C47  N40   -53.33  30.0  3
 7XN  Var_96    H26  C53  C47  N40   -64.51  30.0  3
 7XN  Var_97    H27  C53  C47  N40    57.11  30.0  3
 7XN  Var_98    H28  C53  C47  N40   176.02  30.0  3
 7XN  Var_99    H10  C30  C29  C28   -97.97  30.0  3
 7XN  Var_100   H11  C30  C29  C28   146.84  30.0  3
 7XN  Var_101   H8   N17  S14  O15  -147.77  30.0  3
 7XN  Var_102   H8   N17  S14  O16   -18.84  30.0  3
 7XN  Var_103   H26  C53  C47  C49   172.04  30.0  3
 7XN  Var_104   H27  C53  C47  C49   -66.34  30.0  3
 7XN  Var_105   H28  C53  C47  C49    52.57  30.0  3
 7XN  Var_106   H23  C49  C47  C53  -168.50  30.0  3
 7XN  Var_107   H24  C49  C47  C53   -49.31  30.0  3
 7XN  Var_108   H25  C49  C47  C53    69.52  30.0  3

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
 7XN  plan-1  C10  0.020
 7XN  plan-1  C13  0.020
 7XN  plan-1  O05  0.020
 7XN  plan-1  C06  0.020
 7XN  plan-1  N07  0.020
 7XN  plan-1  C08  0.020
 7XN  plan-1  C11  0.020
 7XN  plan-1  S14  0.020
 7XN  plan-1  C57  0.020
 7XN  plan-1  H6   0.020
 7XN  plan-1  H7   0.020
 7XN  plan-2  C20  0.020
 7XN  plan-2  C26  0.020
 7XN  plan-2  C28  0.020
 7XN  plan-2  N17  0.020
 7XN  plan-2  C19  0.020
 7XN  plan-2  N22  0.020
 7XN  plan-2  C23  0.020
 7XN  plan-2  C25  0.020
 7XN  plan-2  C29  0.020
 7XN  plan-2  H1   0.020
 7XN  plan-2  H2   0.020
 7XN  plan-2  H9   0.020
 7XN  plan-3  S14  0.020
 7XN  plan-3  N17  0.020
 7XN  plan-3  C19  0.020
 7XN  plan-3  H8   0.020

