# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 03:26:57 2022
#   Inital geometry file: a 183 line input string
#   Ligand name: ~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ncc(cc1[S](=O)(=O)Nc2ccnc(c2)c3ccc(CN4CCN(CC4)C(C)C)cc3F)N5CCOCC5
#
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
 7XH  7XH  "~{N}-[2-[2-fluoranyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyridin-4-yl]-2-methoxy-5-morpholin-4-yl-pyridine-3-sulfonamide"
  ligand  78  41  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XH
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
 7XH  C10  C  CR6   0   0.296   -7.8364  -29.9266  23.7202
 7XH  C13  C  CR6   0  -0.365   -9.5583  -30.3789  22.1016
 7XH  C20  C  CR16  0  -0.395  -11.3924  -34.3463  21.4462
 7XH  C22  C  CR16  0  -0.073  -10.9618  -35.5214  22.0271
 7XH  C26  C  CR16  0  -0.386   -9.1284  -33.5930  21.5370
 7XH  C28  C  CR6   0  -0.157   -7.4169  -35.1037  22.5406
 7XH  C01  C  CH3   0  -0.416  -12.7600  -30.3811  23.8416
 7XH  O05  O  O2    0  -0.466  -11.7934  -30.4321  22.7988
 7XH  C06  C  CR6   0   0.571  -10.5162  -30.2501  23.1120
 7XH  N07  N  N     0  -0.440  -10.1612  -29.9793  24.3472
 7XH  C08  C  CR16  0  -0.102   -8.8798  -29.8322  24.6465
 7XH  C11  C  CR16  0  -0.206   -8.2196  -30.1962  22.4046
 7XH  S14  S  S     0   1.387  -10.0406  -30.7609  20.4471
 7XH  O15  O  OS    0  -0.628   -8.8302  -31.0149  19.6892
 7XH  O16  O  OS    0  -0.628  -11.0024  -29.7952  19.9581
 7XH  N17  N  NC1   0  -0.864  -10.8892  -32.1831  20.5701
 7XH  C19  C  CR6   0   0.491  -10.4526  -33.3489  21.1822
 7XH  N24  N  N     0  -0.431   -9.7051  -35.7590  22.3830
 7XH  C25  C  CR6   0   0.229   -8.8121  -34.8012  22.1515
 7XH  C29  C  CR16  0  -0.255   -6.8418  -36.3315  22.2176
 7XH  C31  C  CR16  0  -0.312   -5.5271  -36.6209  22.5464
 7XH  C33  C  CR6   0   0.090   -4.7476  -35.6977  23.2360
 7XH  C34  C  CH2   0  -0.313   -3.3225  -36.0053  23.6190
 7XH  N37  N  NT    0  -0.422   -2.4793  -34.8363  23.5337
 7XH  C38  C  CH2   0  -0.282   -1.2153  -34.9886  24.2202
 7XH  C41  C  CH2   0  -0.288   -0.4413  -33.6834  24.1962
 7XH  N44  N  NT    0  -0.417   -0.1927  -33.2295  22.8369
 7XH  C45  C  CH2   0  -0.298   -1.4603  -33.1200  22.1337
 7XH  C48  C  CH2   0  -0.284   -2.2355  -34.4221  22.1680
 7XH  C51  C  CH1   0  -0.045    0.5688  -31.9774  22.8002
 7XH  C53  C  CH3   0  -0.682    0.8334  -31.5285  21.3651
 7XH  C57  C  CH3   0  -0.682    1.9046  -32.1161  23.5262
 7XH  C61  C  CR16  0  -0.447   -5.3148  -34.4801  23.5955
 7XH  C63  C  CR6   0   0.550   -6.6204  -34.2114  23.2466
 7XH  F64  F  F     0  -0.305   -7.1420  -33.0332  23.6291
 7XH  N65  N  NT    0  -0.532   -6.5113  -29.8103  24.1206
 7XH  C66  C  CH2   0  -0.338   -5.4737  -30.0751  23.1427
 7XH  C69  C  CH2   0  -0.193   -4.1445  -30.2767  23.8487
 7XH  O72  O  O2    0  -0.475   -3.8088  -29.1836  24.6688
 7XH  C73  C  CH2   0  -0.186   -4.8087  -28.9642  25.6363
 7XH  C76  C  CH2   0  -0.327   -6.1565  -28.6989  24.9947
 7XH  H1   H  HCR6  0   0.287  -12.4368  -34.2130  21.1959
 7XH  H2   H  HCR6  0   0.268  -11.6773  -36.3120  22.2230
 7XH  H3   H  HCR6  0   0.288   -8.3383  -32.8920  21.3176
 7XH  H4   H  HCH3  0   0.252  -13.7176  -30.5647  23.3629
 7XH  H5   H  HCH3  0   0.235  -12.5774  -31.1485  24.5941
 7XH  H6   H  HCH3  0   0.236  -12.7776  -29.4050  24.3263
 7XH  H7   H  HCR6  0   0.282   -8.6686  -29.6430  25.6925
 7XH  H8   H  HCR6  0   0.309   -7.4848  -30.2799  21.6164
 7XH  H9   H  HNC1  0   0.437  -11.8919  -32.0614  20.4868
 7XH  H10  H  HCR6  0   0.261   -7.4318  -37.0578  21.6738
 7XH  H11  H  HCR6  0   0.254   -5.1004  -37.5722  22.2530
 7XH  H12  H  HCH2  0   0.219   -2.9526  -36.8434  23.0055
 7XH  H13  H  HCH2  0   0.259   -3.3104  -36.3591  24.6551
 7XH  H15  H  HCH2  0   0.237   -1.3985  -35.2673  25.2606
 7XH  H16  H  HCH2  0   0.191   -0.5980  -35.7859  23.7721
 7XH  H17  H  HCH2  0   0.241    0.5040  -33.8519  24.7108
 7XH  H18  H  HCH2  0   0.186   -0.9992  -32.9287  24.7788
 7XH  H20  H  HCH2  0   0.241   -1.2876  -32.8684  21.0880
 7XH  H21  H  HCH2  0   0.197   -2.0899  -32.3194  22.5611
 7XH  H22  H  HCH2  0   0.241   -3.1869  -34.2723  21.6537
 7XH  H23  H  HCH2  0   0.196   -1.6807  -35.1945  21.6074
 7XH  H24  H  HCH1  0   0.184   -0.0089  -31.1785  23.3014
 7XH  H25  H  HCH3  0   0.233    1.5031  -30.6685  21.3655
 7XH  H26  H  HCH3  0   0.220    1.3108  -32.3264  20.7927
 7XH  H27  H  HCH3  0   0.234   -0.0689  -31.2236  20.8374
 7XH  H28  H  HCH3  0   0.234    1.7969  -32.2567  24.6005
 7XH  H29  H  HCH3  0   0.220    2.4729  -32.9587  23.1267
 7XH  H30  H  HCH3  0   0.233    2.4992  -31.2136  23.3838
 7XH  H31  H  HCR6  0   0.276   -4.7358  -33.7415  24.1357
 7XH  H32  H  HCH2  0   0.261   -5.6994  -30.9903  22.5941
 7XH  H33  H  HCH2  0   0.225   -5.3864  -29.2605  22.4077
 7XH  H34  H  HCH2  0   0.209   -4.1859  -31.2043  24.4380
 7XH  H35  H  HCH2  0   0.244   -3.3518  -30.3880  23.1075
 7XH  H36  H  HCH2  0   0.242   -4.5079  -28.1013  26.2317
 7XH  H37  H  HCH2  0   0.207   -4.8933  -29.8302  26.3076
 7XH  H38  H  HCH2  0   0.228   -6.1277  -27.7544  24.4326
 7XH  H39  H  HCH2  0   0.260   -6.8918  -28.5823  25.7889

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
 7XH  O16  S14  double    1.448  0.020  1.448
 7XH  C53  C51  single    1.527  0.020  1.527
 7XH  O15  S14  double    1.451  0.020  1.451
 7XH  N17  S14  single    1.661  0.020  1.661
 7XH  N17  C19  single    1.387  0.020  1.387
 7XH  S14  C13  single    1.765  0.020  1.765
 7XH  C19  C20  aromatic  1.396  0.020  1.396
 7XH  C19  C26  aromatic  1.392  0.020  1.392
 7XH  C20  C22  aromatic  1.380  0.020  1.380
 7XH  C45  C48  single    1.516  0.020  1.516
 7XH  C45  N44  single    1.454  0.020  1.454
 7XH  C26  C25  aromatic  1.392  0.020  1.392
 7XH  C51  N44  single    1.466  0.020  1.466
 7XH  C51  C57  single    1.527  0.020  1.527
 7XH  O05  C01  single    1.423  0.020  1.423
 7XH  O05  C06  single    1.328  0.020  1.328
 7XH  C48  N37  single    1.448  0.020  1.448
 7XH  N44  C41  single    1.454  0.020  1.454
 7XH  C22  N24  aromatic  1.328  0.020  1.328
 7XH  C13  C06  aromatic  1.398  0.020  1.398
 7XH  C13  C11  aromatic  1.385  0.020  1.385
 7XH  C25  N24  aromatic  1.330  0.020  1.330
 7XH  C25  C28  single    1.480  0.020  1.480
 7XH  C29  C31  aromatic  1.386  0.020  1.386
 7XH  C29  C28  aromatic  1.394  0.020  1.394
 7XH  C31  C33  aromatic  1.391  0.020  1.391
 7XH  C06  N07  aromatic  1.313  0.020  1.313
 7XH  C28  C63  aromatic  1.389  0.020  1.389
 7XH  C11  C10  aromatic  1.397  0.020  1.397
 7XH  N37  C38  single    1.446  0.020  1.446
 7XH  N37  C34  single    1.444  0.020  1.444
 7XH  C63  C61  aromatic  1.378  0.020  1.378
 7XH  C63  F64  single    1.344  0.020  1.344
 7XH  C33  C61  aromatic  1.390  0.020  1.390
 7XH  C33  C34  single    1.507  0.020  1.507
 7XH  C41  C38  single    1.518  0.020  1.518
 7XH  N07  C08  aromatic  1.324  0.020  1.324
 7XH  C10  C08  aromatic  1.399  0.020  1.399
 7XH  C10  N65  single    1.389  0.020  1.389
 7XH  C66  N65  single    1.450  0.020  1.450
 7XH  C66  C69  single    1.518  0.020  1.518
 7XH  N65  C76  single    1.458  0.020  1.458
 7XH  C76  C73  single    1.516  0.020  1.516
 7XH  C69  O72  single    1.407  0.020  1.407
 7XH  O72  C73  single    1.408  0.020  1.408
 7XH  C20  H1   single    0.930  0.020  1.080
 7XH  C22  H2   single    0.930  0.020  1.080
 7XH  C26  H3   single    0.930  0.020  1.080
 7XH  C01  H4   single    0.970  0.020  1.090
 7XH  C01  H5   single    0.970  0.020  1.090
 7XH  C01  H6   single    0.970  0.020  1.090
 7XH  C08  H7   single    0.930  0.020  1.080
 7XH  C11  H8   single    0.930  0.020  1.080
 7XH  N17  H9   single    0.890  0.020  1.040
 7XH  C29  H10  single    0.930  0.020  1.080
 7XH  C31  H11  single    0.930  0.020  1.080
 7XH  C34  H12  single    0.970  0.020  1.090
 7XH  C34  H13  single    0.970  0.020  1.090
 7XH  C38  H15  single    0.970  0.020  1.090
 7XH  C38  H16  single    0.970  0.020  1.090
 7XH  C41  H17  single    0.970  0.020  1.090
 7XH  C41  H18  single    0.970  0.020  1.090
 7XH  C45  H20  single    0.970  0.020  1.090
 7XH  C45  H21  single    0.970  0.020  1.090
 7XH  C48  H22  single    0.970  0.020  1.090
 7XH  C48  H23  single    0.970  0.020  1.090
 7XH  C51  H24  single    0.970  0.020  1.090
 7XH  C53  H25  single    0.970  0.020  1.090
 7XH  C53  H26  single    0.970  0.020  1.090
 7XH  C53  H27  single    0.970  0.020  1.090
 7XH  C57  H28  single    0.970  0.020  1.090
 7XH  C57  H29  single    0.970  0.020  1.090
 7XH  C57  H30  single    0.970  0.020  1.090
 7XH  C61  H31  single    0.930  0.020  1.080
 7XH  C66  H32  single    0.970  0.020  1.090
 7XH  C66  H33  single    0.970  0.020  1.090
 7XH  C69  H34  single    0.970  0.020  1.090
 7XH  C69  H35  single    0.970  0.020  1.090
 7XH  C73  H36  single    0.970  0.020  1.090
 7XH  C73  H37  single    0.970  0.020  1.090
 7XH  C76  H38  single    0.970  0.020  1.090
 7XH  C76  H39  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
 7XH  N65  C10  C11  123.33  3.000
 7XH  N65  C10  C08  121.00  3.000
 7XH  C11  C10  C08  115.61  3.000
 7XH  S14  C13  C11  119.85  3.000
 7XH  C11  C13  C06  119.47  3.000
 7XH  S14  C13  C06  120.67  3.000
 7XH  H1   C20  C19  121.21  3.000
 7XH  H1   C20  C22  120.23  3.000
 7XH  C19  C20  C22  118.56  3.000
 7XH  H2   C22  N24  116.47  3.000
 7XH  H2   C22  C20  119.42  3.000
 7XH  N24  C22  C20  124.11  3.000
 7XH  H3   C26  C25  119.16  3.000
 7XH  H3   C26  C19  122.06  3.000
 7XH  C25  C26  C19  118.73  3.000
 7XH  C63  C28  C29  116.56  3.000
 7XH  C63  C28  C25  122.89  3.000
 7XH  C29  C28  C25  120.55  3.000
 7XH  H6   C01  H5   109.04  3.000
 7XH  H6   C01  H4   109.45  3.000
 7XH  H5   C01  H4   109.44  3.000
 7XH  H6   C01  O05  111.66  3.000
 7XH  H5   C01  O05  111.52  3.000
 7XH  H4   C01  O05  105.66  3.000
 7XH  C06  O05  C01  118.41  3.000
 7XH  N07  C06  O05  120.67  3.000
 7XH  N07  C06  C13  120.90  3.000
 7XH  O05  C06  C13  118.42  3.000
 7XH  C08  N07  C06  119.80  3.000
 7XH  H7   C08  N07  115.22  3.000
 7XH  H7   C08  C10  120.38  3.000
 7XH  N07  C08  C10  124.39  3.000
 7XH  H8   C11  C13  119.18  3.000
 7XH  H8   C11  C10  121.02  3.000
 7XH  C13  C11  C10  119.80  3.000
 7XH  N17  S14  O16  104.88  3.000
 7XH  N17  S14  O15  108.37  3.000
 7XH  O16  S14  O15  119.65  3.000
 7XH  N17  S14  C13  104.80  3.000
 7XH  O15  S14  C13  107.43  3.000
 7XH  O16  S14  C13  110.71  3.000
 7XH  H9   N17  C19  116.66  3.000
 7XH  H9   N17  S14  113.36  3.000
 7XH  C19  N17  S14  126.27  3.000
 7XH  N17  C19  C26  123.99  3.000
 7XH  C26  C19  C20  117.84  3.000
 7XH  N17  C19  C20  118.17  3.000
 7XH  C25  N24  C22  117.40  3.000
 7XH  N24  C25  C28  116.11  3.000
 7XH  C28  C25  C26  120.52  3.000
 7XH  N24  C25  C26  123.33  3.000
 7XH  H10  C29  C31  119.75  3.000
 7XH  H10  C29  C28  118.86  3.000
 7XH  C31  C29  C28  121.37  3.000
 7XH  H11  C31  C33  119.76  3.000
 7XH  H11  C31  C29  119.54  3.000
 7XH  C33  C31  C29  120.70  3.000
 7XH  C61  C33  C34  119.91  3.000
 7XH  C34  C33  C31  121.35  3.000
 7XH  C61  C33  C31  118.73  3.000
 7XH  H13  C34  H12  106.09  3.000
 7XH  H13  C34  N37  108.12  3.000
 7XH  H12  C34  N37  112.74  3.000
 7XH  H13  C34  C33  108.47  3.000
 7XH  H12  C34  C33  109.33  3.000
 7XH  N37  C34  C33  111.83  3.000
 7XH  C48  N37  C38  109.31  3.000
 7XH  C38  N37  C34  113.40  3.000
 7XH  C48  N37  C34  112.69  3.000
 7XH  H16  C38  H15  107.23  3.000
 7XH  H16  C38  C41  109.25  3.000
 7XH  H15  C38  C41  108.66  3.000
 7XH  H16  C38  N37  111.85  3.000
 7XH  H15  C38  N37  109.41  3.000
 7XH  C41  C38  N37  110.34  3.000
 7XH  H18  C41  H17  107.15  3.000
 7XH  H18  C41  N44  111.47  3.000
 7XH  H17  C41  N44  109.96  3.000
 7XH  H18  C41  C38  108.76  3.000
 7XH  H17  C41  C38  107.58  3.000
 7XH  N44  C41  C38  111.74  3.000
 7XH  C51  N44  C45  112.11  3.000
 7XH  C51  N44  C41  112.25  3.000
 7XH  C45  N44  C41  109.06  3.000
 7XH  H21  C45  H20  107.12  3.000
 7XH  H21  C45  C48  108.80  3.000
 7XH  H20  C45  C48  107.53  3.000
 7XH  H21  C45  N44  111.37  3.000
 7XH  H20  C45  N44  110.09  3.000
 7XH  C48  C45  N44  111.73  3.000
 7XH  H23  C48  H22  107.14  3.000
 7XH  H23  C48  C45  109.42  3.000
 7XH  H22  C48  C45  108.49  3.000
 7XH  H23  C48  N37  111.32  3.000
 7XH  H22  C48  N37  109.68  3.000
 7XH  C45  C48  N37  110.69  3.000
 7XH  H24  C51  C57  107.89  3.000
 7XH  H24  C51  C53  107.71  3.000
 7XH  C57  C51  C53  108.79  3.000
 7XH  H24  C51  N44  109.53  3.000
 7XH  C57  C51  N44  111.41  3.000
 7XH  C53  C51  N44  111.39  3.000
 7XH  H27  C53  H26  108.23  3.000
 7XH  H27  C53  H25  106.77  3.000
 7XH  H26  C53  H25  107.95  3.000
 7XH  H27  C53  C51  113.22  3.000
 7XH  H26  C53  C51  110.71  3.000
 7XH  H25  C53  C51  109.76  3.000
 7XH  H30  C57  H29  107.89  3.000
 7XH  H30  C57  H28  106.83  3.000
 7XH  H29  C57  H28  108.23  3.000
 7XH  H30  C57  C51  109.87  3.000
 7XH  H29  C57  C51  110.58  3.000
 7XH  H28  C57  C51  113.23  3.000
 7XH  H31  C61  C63  120.00  3.000
 7XH  H31  C61  C33  120.54  3.000
 7XH  C63  C61  C33  119.46  3.000
 7XH  F64  C63  C61  117.81  3.000
 7XH  F64  C63  C28  119.03  3.000
 7XH  C61  C63  C28  123.15  3.000
 7XH  C76  N65  C66  111.68  3.000
 7XH  C76  N65  C10  117.95  3.000
 7XH  C66  N65  C10  118.22  3.000
 7XH  H33  C66  H32  107.55  3.000
 7XH  H33  C66  C69  109.83  3.000
 7XH  H32  C66  C69  107.67  3.000
 7XH  H33  C66  N65  111.84  3.000
 7XH  H32  C66  N65  110.15  3.000
 7XH  C69  C66  N65  109.69  3.000
 7XH  H35  C69  H34  107.78  3.000
 7XH  H35  C69  O72  107.57  3.000
 7XH  H34  C69  O72  110.60  3.000
 7XH  H35  C69  C66  109.50  3.000
 7XH  H34  C69  C66  109.16  3.000
 7XH  O72  C69  C66  112.13  3.000
 7XH  C73  O72  C69  110.61  3.000
 7XH  H37  C73  H36  108.13  3.000
 7XH  H37  C73  C76  109.14  3.000
 7XH  H36  C73  C76  109.74  3.000
 7XH  H37  C73  O72  110.58  3.000
 7XH  H36  C73  O72  107.61  3.000
 7XH  C76  C73  O72  111.57  3.000
 7XH  H39  C76  H38  107.37  3.000
 7XH  H39  C76  C73  108.09  3.000
 7XH  H38  C76  C73  110.08  3.000
 7XH  H39  C76  N65  110.78  3.000
 7XH  H38  C76  N65  110.78  3.000
 7XH  C73  C76  N65  109.67  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
 7XH  CONST_01  C06  C13  C11  C10     0.00   0.0  0
 7XH  CONST_02  C06  N07  C08  C10     0.00   0.0  0
 7XH  CONST_03  C08  N07  C06  C13     0.00   0.0  0
 7XH  CONST_04  C08  C10  C11  C13     0.00   0.0  0
 7XH  CONST_05  C25  C26  C19  C20     0.00   0.0  0
 7XH  CONST_06  C25  N24  C22  C20     0.00   0.0  0
 7XH  CONST_07  C26  C19  C20  C22     0.00   0.0  0
 7XH  CONST_08  C26  C25  N24  C22     0.00   0.0  0
 7XH  CONST_09  C28  C25  N24  C22   180.00   0.0  0
 7XH  CONST_12  C19  C26  C25  C28   180.00   0.0  0
 7XH  CONST_13  C33  C31  C29  C28     0.00   0.0  0
 7XH  CONST_14  C33  C61  C63  C28     0.00   0.0  0
 7XH  CONST_15  C11  C13  C06  N07     0.00   0.0  0
 7XH  CONST_16  C11  C10  C08  N07     0.00   0.0  0
 7XH  CONST_17  N24  C22  C20  C19     0.00   0.0  0
 7XH  CONST_18  N24  C25  C26  C19     0.00   0.0  0
 7XH  CONST_21  C31  C29  C28  C25   180.00   0.0  0
 7XH  CONST_22  C61  C63  C28  C25   180.00   0.0  0
 7XH  CONST_23  C61  C33  C31  C29     0.00   0.0  0
 7XH  CONST_24  C61  C63  C28  C29     0.00   0.0  0
 7XH  CONST_25  C63  C28  C29  C31     0.00   0.0  0
 7XH  CONST_26  C63  C61  C33  C31     0.00   0.0  0
 7XH  CONST_27  N65  C10  C11  C13   180.00   0.0  0
 7XH  CONST_28  N65  C10  C08  N07   180.00   0.0  0
 7XH  CONST_29  S14  C13  C11  C10   180.00   0.0  0
 7XH  CONST_30  N17  C19  C20  C22   180.00   0.0  0
 7XH  CONST_31  C11  C13  C06  O05   180.00   0.0  0
 7XH  CONST_32  C08  N07  C06  O05   180.00   0.0  0
 7XH  CONST_33  S14  C13  C06  N07   180.00   0.0  0
 7XH  CONST_34  C25  C26  C19  N17   180.00   0.0  0
 7XH  CONST_35  F64  C63  C28  C25     0.00   0.0  0
 7XH  CONST_36  C34  C33  C31  C29   180.00   0.0  0
 7XH  CONST_37  F64  C63  C28  C29   180.00   0.0  0
 7XH  CONST_38  F64  C63  C61  C33   180.00   0.0  0
 7XH  CONST_39  C63  C61  C33  C34   180.00   0.0  0
 7XH  CONST_40  H3   C26  C19  C20   180.00   0.0  0
 7XH  CONST_41  H1   C20  C19  C26   180.00   0.0  0
 7XH  CONST_42  H3   C26  C25  C28     0.00   0.0  0
 7XH  CONST_43  H11  C31  C29  C28   180.00   0.0  0
 7XH  CONST_44  H31  C61  C63  C28   180.00   0.0  0
 7XH  CONST_45  H8   C11  C13  C06   180.00   0.0  0
 7XH  CONST_46  H7   C08  N07  C06   180.00   0.0  0
 7XH  CONST_47  H8   C11  C10  C08   180.00   0.0  0
 7XH  CONST_48  H7   C08  C10  C11   180.00   0.0  0
 7XH  CONST_49  H2   C22  C20  C19   180.00   0.0  0
 7XH  CONST_50  H1   C20  C22  N24   180.00   0.0  0
 7XH  CONST_51  H3   C26  C25  N24   180.00   0.0  0
 7XH  CONST_52  H2   C22  N24  C25   180.00   0.0  0
 7XH  CONST_53  H10  C29  C28  C25     0.00   0.0  0
 7XH  CONST_54  H31  C61  C33  C31   180.00   0.0  0
 7XH  CONST_55  H10  C29  C31  C33   180.00   0.0  0
 7XH  CONST_56  H11  C31  C33  C61   180.00   0.0  0
 7XH  CONST_57  H10  C29  C28  C63   180.00   0.0  0
 7XH  CONST_58  H8   C11  C10  N65     0.00   0.0  0
 7XH  CONST_59  H7   C08  C10  N65     0.00   0.0  0
 7XH  CONST_60  S14  N17  C19  C20   180.00   0.0  0
 7XH  CONST_61  S14  N17  C19  C26     0.00   0.0  0
 7XH  CONST_62  H9   N17  C19  C20     0.00   0.0  0
 7XH  CONST_63  H9   N17  C19  C26   180.00   0.0  0
 7XH  Var_01    C69  C66  N65  C10  -164.27  30.0  1
 7XH  Var_02    C73  C76  N65  C10   163.50  30.0  1
 7XH  Var_03    C66  N65  C10  C08   172.79  30.0  2
 7XH  Var_04    C76  N65  C10  C08   -47.80  30.0  2
 7XH  Var_05    C66  N65  C10  C11    -4.49  30.0  2
 7XH  Var_06    C76  N65  C10  C11   134.93  30.0  2
 7XH  Var_07    N44  C45  C48  N37    57.90  30.0  1
 7XH  Var_08    N44  C41  C38  N37   -58.44  30.0  1
 7XH  Var_09    C45  C48  N37  C38   -58.41  30.0  1
 7XH  Var_10    C45  N44  C41  C38    55.82  30.0  1
 7XH  Var_11    C48  C45  N44  C41   -55.48  30.0  1
 7XH  Var_12    C48  N37  C38  C41    58.54  30.0  1
 7XH  Var_13    O72  C69  C66  N65   -55.73  30.0  1
 7XH  Var_14    O72  C73  C76  N65    56.63  30.0  1
 7XH  Var_15    C73  C76  N65  C66   -54.59  30.0  1
 7XH  Var_16    C73  O72  C69  C66    58.32  30.0  1
 7XH  Var_17    C76  N65  C66  C69    53.93  30.0  1
 7XH  Var_18    C76  C73  O72  C69   -58.70  30.0  1
 7XH  Var_19    N37  C34  C33  C31   144.04  30.0  2
 7XH  Var_20    C48  N37  C34  C33   -70.76  30.0  1
 7XH  Var_21    C38  N37  C34  C33   164.40  30.0  1
 7XH  Var_22    C45  C48  N37  C34   174.54  30.0  1
 7XH  Var_23    C41  C38  N37  C34  -174.81  30.0  1
 7XH  Var_24    C61  C33  C34  N37   -37.20  30.0  3
 7XH  Var_25    C51  N44  C41  C38  -179.31  30.0  1
 7XH  Var_26    C51  N44  C45  C48   179.57  30.0  1
 7XH  Var_27    H32  C66  N65  C10   -45.92  30.0  1
 7XH  Var_28    H33  C66  N65  C10    73.61  30.0  1
 7XH  Var_29    H38  C76  N65  C10   -74.78  30.0  1
 7XH  Var_30    H39  C76  N65  C10    44.27  30.0  1
 7XH  Var_31    H20  C45  C48  N37   178.82  30.0  1
 7XH  Var_32    H21  C45  C48  N37   -65.48  30.0  1
 7XH  Var_33    H17  C41  C38  N37  -179.23  30.0  1
 7XH  Var_34    H18  C41  C38  N37    65.03  30.0  1
 7XH  Var_35    H22  C48  N37  C38  -178.08  30.0  1
 7XH  Var_36    H23  C48  N37  C38    63.53  30.0  1
 7XH  Var_37    H20  C45  N44  C41  -174.89  30.0  1
 7XH  Var_38    H21  C45  N44  C41    66.43  30.0  1
 7XH  Var_39    H22  C48  C45  N44   178.29  30.0  1
 7XH  Var_40    H23  C48  C45  N44   -65.14  30.0  1
 7XH  Var_41    H15  C38  C41  N44  -178.40  30.0  1
 7XH  Var_42    H16  C38  C41  N44    64.92  30.0  1
 7XH  Var_43    H17  C41  N44  C45   175.21  30.0  1
 7XH  Var_44    H18  C41  N44  C45   -66.11  30.0  1
 7XH  Var_45    H15  C38  N37  C48   178.04  30.0  1
 7XH  Var_46    H16  C38  N37  C48   -63.30  30.0  1
 7XH  Var_47    H34  C69  C66  N65    67.19  30.0  1
 7XH  Var_48    H35  C69  C66  N65  -175.05  30.0  1
 7XH  Var_49    H36  C73  C76  N65   175.80  30.0  1
 7XH  Var_50    H37  C73  C76  N65   -65.87  30.0  1
 7XH  Var_51    H38  C76  N65  C66    67.13  30.0  1
 7XH  Var_52    H39  C76  N65  C66  -173.82  30.0  1
 7XH  Var_53    H36  C73  O72  C69  -179.13  30.0  1
 7XH  Var_54    H37  C73  O72  C69    62.97  30.0  1
 7XH  Var_55    H32  C66  C69  O72  -175.60  30.0  1
 7XH  Var_56    H33  C66  C69  O72    67.58  30.0  1
 7XH  Var_57    H38  C76  C73  O72   -65.51  30.0  1
 7XH  Var_58    H39  C76  C73  O72   177.50  30.0  1
 7XH  Var_59    H34  C69  O72  C73   -63.77  30.0  1
 7XH  Var_60    H35  C69  O72  C73   178.77  30.0  1
 7XH  Var_61    H32  C66  N65  C76   172.28  30.0  1
 7XH  Var_62    H33  C66  N65  C76   -68.19  30.0  1
 7XH  Var_63    C19  N17  S14  C13   -53.02  30.0  2
 7XH  Var_64    C01  O05  C06  C13   176.26  30.0  2
 7XH  Var_65    N07  C06  O05  C01    -2.54  30.0  2
 7XH  Var_66    O16  S14  C13  C06    55.75  30.0  2
 7XH  Var_67    O15  S14  C13  C06  -171.95  30.0  2
 7XH  Var_68    N17  S14  C13  C06   -56.83  30.0  2
 7XH  Var_69    O16  S14  C13  C11  -123.86  30.0  2
 7XH  Var_70    O15  S14  C13  C11     8.44  30.0  2
 7XH  Var_71    N17  S14  C13  C11   123.56  30.0  2
 7XH  Var_72    C53  C51  N44  C41   179.29  30.0  1
 7XH  Var_73    C57  C51  N44  C41    57.62  30.0  1
 7XH  Var_74    C53  C51  N44  C45   -57.54  30.0  1
 7XH  Var_75    C57  C51  N44  C45  -179.21  30.0  1
 7XH  Var_76    H12  C34  C33  C31    18.46  30.0  2
 7XH  Var_77    H13  C34  C33  C31   -96.81  30.0  2
 7XH  Var_78    H22  C48  N37  C34    54.87  30.0  1
 7XH  Var_79    H23  C48  N37  C34   -63.52  30.0  1
 7XH  Var_80    H15  C38  N37  C34   -55.31  30.0  1
 7XH  Var_81    H16  C38  N37  C34    63.35  30.0  1
 7XH  Var_82    H12  C34  N37  C38   -71.92  30.0  3
 7XH  Var_83    H13  C34  N37  C38    45.04  30.0  3
 7XH  Var_84    H24  C51  N44  C41   -61.66  30.0  1
 7XH  Var_85    H24  C51  N44  C45    61.51  30.0  1
 7XH  Var_86    H12  C34  N37  C48    52.92  30.0  3
 7XH  Var_87    H13  C34  N37  C48   169.89  30.0  3
 7XH  Var_88    H20  C45  N44  C51    60.15  30.0  1
 7XH  Var_89    H21  C45  N44  C51   -58.52  30.0  1
 7XH  Var_90    H17  C41  N44  C51   -59.91  30.0  1
 7XH  Var_91    H18  C41  N44  C51    58.77  30.0  1
 7XH  Var_92    H12  C34  C33  C61  -162.79  30.0  2
 7XH  Var_93    H13  C34  C33  C61    81.95  30.0  2
 7XH  Var_94    C19  N17  S14  O15    61.45  30.0  2
 7XH  Var_95    C19  N17  S14  O16  -169.69  30.0  2
 7XH  Var_96    H9   N17  S14  C13   104.35  30.0  2
 7XH  Var_97    H4   C01  O05  C06  -179.40  30.0  3
 7XH  Var_98    H5   C01  O05  C06   -60.58  30.0  3
 7XH  Var_99    H6   C01  O05  C06    61.69  30.0  3
 7XH  Var_100   H25  C53  C51  N44  -172.99  30.0  3
 7XH  Var_101   H26  C53  C51  N44   -53.92  30.0  3
 7XH  Var_102   H27  C53  C51  N44    67.83  30.0  3
 7XH  Var_103   H28  C57  C51  N44   -67.29  30.0  3
 7XH  Var_104   H29  C57  C51  N44    54.36  30.0  3
 7XH  Var_105   H30  C57  C51  N44   173.35  30.0  3
 7XH  Var_106   H9   N17  S14  O15  -141.17  30.0  2
 7XH  Var_107   H9   N17  S14  O16   -12.31  30.0  2
 7XH  Var_108   H28  C57  C51  C53   169.54  30.0  3
 7XH  Var_109   H29  C57  C51  C53   -68.80  30.0  3
 7XH  Var_110   H30  C57  C51  C53    50.18  30.0  3
 7XH  Var_111   H25  C53  C51  C57   -49.81  30.0  3
 7XH  Var_112   H26  C53  C51  C57    69.26  30.0  3
 7XH  Var_113   H27  C53  C51  C57  -169.00  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
 7XH  plan-1  C10  0.020
 7XH  plan-1  C13  0.020
 7XH  plan-1  O05  0.020
 7XH  plan-1  C06  0.020
 7XH  plan-1  N07  0.020
 7XH  plan-1  C08  0.020
 7XH  plan-1  C11  0.020
 7XH  plan-1  S14  0.020
 7XH  plan-1  N65  0.020
 7XH  plan-1  H7   0.020
 7XH  plan-1  H8   0.020
 7XH  plan-2  C20  0.020
 7XH  plan-2  C22  0.020
 7XH  plan-2  C26  0.020
 7XH  plan-2  C28  0.020
 7XH  plan-2  N17  0.020
 7XH  plan-2  C19  0.020
 7XH  plan-2  N24  0.020
 7XH  plan-2  C25  0.020
 7XH  plan-2  H1   0.020
 7XH  plan-2  H2   0.020
 7XH  plan-2  H3   0.020
 7XH  plan-3  C28  0.020
 7XH  plan-3  C25  0.020
 7XH  plan-3  C29  0.020
 7XH  plan-3  C31  0.020
 7XH  plan-3  C33  0.020
 7XH  plan-3  C34  0.020
 7XH  plan-3  C61  0.020
 7XH  plan-3  C63  0.020
 7XH  plan-3  F64  0.020
 7XH  plan-3  H10  0.020
 7XH  plan-3  H11  0.020
 7XH  plan-3  H31  0.020
 7XH  plan-4  S14  0.020
 7XH  plan-4  N17  0.020
 7XH  plan-4  C19  0.020
 7XH  plan-4  H9   0.020

