# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 00:32:54 2022
#   Inital geometry file: a 254 line input string
#   Ligand name: [1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H]1C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6
#
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
 GXO  GXO  '[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate'  ligand  110  59  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GXO
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
 GXO  C13  C  CR66  0   0.249   0.3543  -3.6830  -13.1522
 GXO  C17  C  CR16  0  -0.067   2.6778  -3.1499  -12.9621
 GXO  C15  C  CR16  0  -0.418   1.6915  -4.0867  -12.9114
 GXO  C20  C  CR6   0   0.532   1.2454  -1.4597  -13.4820
 GXO  C22  C  CR15  0  -0.029   2.0365   0.7745  -13.7176
 GXO  C24  C  CH2   0  -0.513   2.2462   1.2221  -12.2792
 GXO  C11  C  CR16  0  -0.457  -0.7275  -4.5888  -13.1028
 GXO  C34  C  C     0   0.620   2.2578   4.6600   -8.3393
 GXO  C27  C  CR15  0  -0.173   1.0327   2.1199  -12.0099
 GXO  C33  C  CT    0   0.045   0.9502   4.3835   -9.0039
 GXO  C2   C  CR6   0   0.488  -2.2225  -2.7775  -13.5959
 GXO  C3   C  CR16  0  -0.462  -1.2079  -1.8800  -13.6652
 GXO  C5   C  CR6   0   0.272  -2.0119  -4.1542  -13.3229
 GXO  O6   O  O2    0  -0.452  -3.1120  -4.9068  -13.3055
 GXO  C7   C  CH3   0  -0.442  -2.9686  -6.2964  -13.0686
 GXO  C14  C  CR66  0  -0.110   0.1141  -2.3251  -13.4419
 GXO  N19  N  N     0  -0.474   2.4619  -1.8445  -13.2437
 GXO  O21  O  O2    0  -0.479   0.9881  -0.1893  -13.7980
 GXO  C29  C  C     0   0.562   1.3846   3.2817  -11.0929
 GXO  O30  O  O     0  -0.447   2.1174   4.1794  -11.4614
 GXO  N31  N  NH1   0  -0.689   0.8829   3.2298   -9.8376
 GXO  N35  N  NC1   0  -0.841   3.2072   3.6896   -8.5246
 GXO  S37  S  S     0   1.415   4.7812   3.8382   -7.9377
 GXO  O38  O  OS    0  -0.639   4.7949   3.5286   -6.5184
 GXO  C39  C  CT    0  -0.285   5.5386   2.5360   -8.8644
 GXO  C40  C  CH3   0  -0.655   5.6979   2.8444  -10.3311
 GXO  C44  C  CH2   0  -0.466   5.2590   1.1397   -8.3861
 GXO  C47  C  CH2   0  -0.460   6.5911   1.7580   -8.1300
 GXO  O50  O  OS    0  -0.636   5.3022   5.1208   -8.3735
 GXO  O51  O  O     0  -0.437   2.4712   5.6527   -7.6794
 GXO  C52  C  CH1   0  -0.285   0.0774   5.5648   -9.4500
 GXO  C54  C  CH2   0  -0.474  -0.2914   4.7706   -8.2497
 GXO  C57  C  C1    0  -0.201   0.4807   6.9835   -9.3912
 GXO  C59  C  C1    0  -0.203   0.5606   7.7912  -10.4507
 GXO  C61  C  CH2   0  -0.504   0.3573   7.4424  -11.8926
 GXO  C64  C  CH2   0  -0.404   1.6458   7.6358  -12.6953
 GXO  C67  C  CH1   0  -0.218   1.5275   7.3690  -14.1993
 GXO  C69  C  CH3   0  -0.662   2.8384   7.7472  -14.8853
 GXO  C73  C  CH2   0  -0.467   1.1636   5.9050  -14.5204
 GXO  C76  C  CH1   0  -0.274  -0.3169   5.6383  -14.8255
 GXO  C78  C  CH2   0  -0.420  -0.7642   6.2894  -16.1432
 GXO  C81  C  CH3   0  -0.682  -0.1558   5.7060  -17.4130
 GXO  C85  C  CH1   0  -0.195  -0.5844   4.1223  -14.8396
 GXO  C87  C  C     0   0.591  -0.3041   3.5184  -13.4618
 GXO  O88  O  O     0  -0.486  -0.9801   3.8588  -12.4982
 GXO  N89  N  NR5   0  -0.472   0.6899   2.6275  -13.3314
 GXO  C90  C  CH2   0  -0.292   1.5113   2.0328  -14.3785
 GXO  N93  N  NH1   0  -0.656  -1.9577   3.8450  -15.1916
 GXO  C95  C  C     0   0.781  -2.3149   2.6834  -15.7695
 GXO  O96  O  O     0  -0.499  -1.5392   1.8212  -16.1240
 GXO  O97  O  O2    0  -0.517  -3.6461   2.6286  -15.9115
 GXO  C98  C  CT    0   0.029  -4.3005   1.4908  -16.4841
 GXO  C99  C  CH3   0  -0.695  -3.9393   1.2991  -17.9527
 GXO  CA3  C  CH3   0  -0.702  -4.0723   0.2241  -15.6672
 GXO  CA7  C  CT    0   1.013  -5.7722   1.9178  -16.3685
 GXO  FA8  F  F     0  -0.305  -6.1325   2.1356  -15.1000
 GXO  FA9  F  F     0  -0.305  -6.0269   3.0418  -17.0453
 GXO  FB0  F  F     0  -0.306  -6.5874   0.9758  -16.8540
 GXO  H1   H  HCR6  0   0.261   3.7087  -3.4236  -12.7729
 GXO  H2   H  HCR6  0   0.262   1.9202  -5.1193  -12.6848
 GXO  H3   H  HCR5  0   0.284   2.9444   0.4036  -14.1928
 GXO  H4   H  HCH2  0   0.287   2.3298   0.4044  -11.5661
 GXO  H5   H  HCH2  0   0.282   3.1708   1.8010  -12.2363
 GXO  H6   H  HCR6  0   0.294  -0.5184  -5.6277  -12.8850
 GXO  H7   H  HCR5  0   0.291   0.2020   1.5411  -11.5955
 GXO  H8   H  HCR6  0   0.285  -1.4231  -0.8422  -13.8833
 GXO  H9   H  HCH3  0   0.267  -3.9684  -6.7192  -13.1116
 GXO  H10  H  HCH3  0   0.237  -2.3465  -6.7712  -13.8308
 GXO  H11  H  HCH3  0   0.237  -2.5395  -6.4948  -12.0838
 GXO  H12  H  HNH1  0   0.414   0.2391   2.4921   -9.5909
 GXO  H13  H  HNC1  0   0.453   2.9402   2.7906   -8.9097
 GXO  H14  H  HCH3  0   0.257   6.1287   1.9775  -10.8305
 GXO  H15  H  HCH3  0   0.255   4.7441   3.0615  -10.8118
 GXO  H16  H  HCH3  0   0.258   6.3672   3.6882  -10.4893
 GXO  H17  H  HCH2  0   0.286   4.5988   0.9928   -7.5407
 GXO  H18  H  HCH2  0   0.286   5.1666   0.3902   -9.1616
 GXO  H19  H  HCH2  0   0.286   7.4368   1.4464   -8.7290
 GXO  H20  H  HCH2  0   0.285   6.8378   2.0283   -7.1122
 GXO  H21  H  HCH1  0   0.298  -0.4704   5.2894  -10.3428
 GXO  H22  H  HCH2  0   0.280  -0.1435   5.2172   -7.2743
 GXO  H23  H  HCH2  0   0.285  -1.1340   4.0929   -8.3124
 GXO  H24  H  H     0   0.238   0.6840   7.3995   -8.4126
 GXO  H25  H  H     0   0.233   0.8307   8.8271  -10.2628
 GXO  H26  H  HCH2  0   0.227  -0.4176   8.0937  -12.3120
 GXO  H27  H  HCH2  0   0.238  -0.0027   6.4198  -12.0033
 GXO  H28  H  HCH2  0   0.215   2.4247   6.9881  -12.2799
 GXO  H29  H  HCH2  0   0.218   1.9947   8.6636  -12.5495
 GXO  H30  H  HCH1  0   0.221   0.7468   8.0310  -14.5914
 GXO  H31  H  HCH3  0   0.223   3.1207   8.7796  -14.6719
 GXO  H32  H  HCH3  0   0.215   3.6542   7.1036  -14.5467
 GXO  H33  H  HCH3  0   0.226   2.7624   7.6391  -15.9686
 GXO  H34  H  HCH2  0   0.258   1.5012   5.2817  -13.6882
 GXO  H35  H  HCH2  0   0.234   1.7491   5.5660  -15.3806
 GXO  H36  H  HCH1  0   0.247  -0.9280   6.0747  -14.0280
 GXO  H37  H  HCH2  0   0.235  -0.5274   7.3547  -16.0904
 GXO  H38  H  HCH2  0   0.230  -1.8527   6.2425  -16.2190
 GXO  H39  H  HCH3  0   0.235  -0.4726   6.2850  -18.2809
 GXO  H40  H  HCH3  0   0.224   0.9346   5.7220  -17.3964
 GXO  H41  H  HCH3  0   0.224  -0.4697   4.6755  -17.5853
 GXO  H42  H  HCH1  0   0.283   0.0533   3.6777  -15.6029
 GXO  H43  H  HCH2  0   0.265   2.3480   2.6814  -14.6506
 GXO  H44  H  HCH2  0   0.282   0.9355   1.8119  -15.2746
 GXO  H45  H  HNH1  0   0.406  -2.6775   4.4547  -14.8335
 GXO  H46  H  HCH3  0   0.267  -2.9139   0.9527  -18.0453
 GXO  H47  H  HCH3  0   0.256  -4.5795   0.5436  -18.4062
 GXO  H48  H  HCH3  0   0.256  -4.0418   2.2223  -18.5221
 GXO  H49  H  HCH3  0   0.254  -4.2392   0.3928  -14.6041
 GXO  H50  H  HCH3  0   0.256  -4.7413  -0.5688  -15.9983
 GXO  H51  H  HCH3  0   0.269  -3.0561  -0.1331  -15.8024
 GXO  F1   F  F     0  -0.306  -3.4885  -2.3866  -13.7882

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
 GXO  C99  C98  single    1.524  0.020  1.524
 GXO  C81  C78  single    1.524  0.020  1.524
 GXO  FA9  CA7  single    1.336  0.020  1.336
 GXO  FB0  CA7  single    1.337  0.020  1.337
 GXO  C98  CA7  single    1.537  0.020  1.537
 GXO  C98  O97  single    1.432  0.020  1.432
 GXO  C98  CA3  single    1.524  0.020  1.524
 GXO  C78  C76  single    1.536  0.020  1.536
 GXO  O96  C95  double    1.213  0.020  1.213
 GXO  CA7  FA8  single    1.336  0.020  1.336
 GXO  O97  C95  single    1.340  0.020  1.340
 GXO  C95  N93  single    1.346  0.020  1.346
 GXO  N93  C85  single    1.445  0.020  1.445
 GXO  C76  C85  single    1.539  0.020  1.539
 GXO  C76  C73  single    1.535  0.020  1.535
 GXO  C85  C87  single    1.530  0.020  1.530
 GXO  C69  C67  single    1.527  0.020  1.527
 GXO  C90  C22  single    1.515  0.020  1.515
 GXO  C90  N89  single    1.458  0.020  1.458
 GXO  C73  C67  single    1.542  0.020  1.542
 GXO  C67  C64  single    1.532  0.020  1.532
 GXO  C22  O21  single    1.426  0.020  1.426
 GXO  C22  C24  single    1.521  0.020  1.521
 GXO  O21  C20  single    1.334  0.020  1.334
 GXO  C20  N19  aromatic  1.298  0.020  1.298
 GXO  C20  C14  aromatic  1.425  0.020  1.425
 GXO  N19  C17  aromatic  1.353  0.020  1.353
 GXO  C87  N89  single    1.341  0.020  1.341
 GXO  C87  O88  double    1.225  0.020  1.225
 GXO  F1   C2   single    1.339  0.020  1.339
 GXO  C3   C14  aromatic  1.413  0.020  1.413
 GXO  C3   C2   aromatic  1.356  0.020  1.356
 GXO  N89  C27  single    1.457  0.020  1.457
 GXO  C14  C13  aromatic  1.409  0.020  1.409
 GXO  C2   C5   aromatic  1.419  0.020  1.419
 GXO  C17  C15  aromatic  1.361  0.020  1.361
 GXO  C13  C15  aromatic  1.417  0.020  1.417
 GXO  C13  C11  aromatic  1.412  0.020  1.412
 GXO  C5   O6   single    1.333  0.020  1.333
 GXO  C5   C11  aromatic  1.374  0.020  1.374
 GXO  O6   C7   single    1.417  0.020  1.417
 GXO  C24  C27  single    1.533  0.020  1.533
 GXO  C64  C61  single    1.530  0.020  1.530
 GXO  C27  C29  single    1.521  0.020  1.521
 GXO  C61  C59  single    1.497  0.020  1.497
 GXO  O30  C29  double    1.216  0.020  1.216
 GXO  C29  N31  single    1.353  0.020  1.353
 GXO  C59  C57  double    1.335  0.020  1.335
 GXO  N31  C33  single    1.425  0.020  1.425
 GXO  C40  C39  single    1.507  0.020  1.507
 GXO  C52  C57  single    1.476  0.020  1.476
 GXO  C52  C33  single    1.535  0.020  1.535
 GXO  C52  C54  single    1.486  0.020  1.486
 GXO  C33  C54  single    1.503  0.020  1.503
 GXO  C33  C34  single    1.493  0.020  1.493
 GXO  N35  C34  single    1.370  0.020  1.370
 GXO  N35  S37  single    1.686  0.020  1.686
 GXO  C34  O51  double    1.211  0.020  1.211
 GXO  C39  S37  single    1.769  0.020  1.769
 GXO  C39  C44  single    1.502  0.020  1.502
 GXO  C39  C47  single    1.501  0.020  1.501
 GXO  O50  S37  double    1.451  0.020  1.451
 GXO  S37  O38  double    1.453  0.020  1.453
 GXO  C44  C47  single    1.491  0.020  1.491
 GXO  C17  H1   single    0.930  0.020  1.080
 GXO  C15  H2   single    0.930  0.020  1.080
 GXO  C22  H3   single    0.970  0.020  1.090
 GXO  C24  H4   single    0.970  0.020  1.090
 GXO  C24  H5   single    0.970  0.020  1.090
 GXO  C11  H6   single    0.930  0.020  1.080
 GXO  C27  H7   single    0.970  0.020  1.090
 GXO  C3   H8   single    0.930  0.020  1.080
 GXO  C7   H9   single    0.970  0.020  1.090
 GXO  C7   H10  single    0.970  0.020  1.090
 GXO  C7   H11  single    0.970  0.020  1.090
 GXO  N31  H12  single    0.860  0.020  1.020
 GXO  N35  H13  single    0.860  0.020  1.020
 GXO  C40  H14  single    0.970  0.020  1.090
 GXO  C40  H15  single    0.970  0.020  1.090
 GXO  C40  H16  single    0.970  0.020  1.090
 GXO  C44  H17  single    0.970  0.020  1.090
 GXO  C44  H18  single    0.970  0.020  1.090
 GXO  C47  H19  single    0.970  0.020  1.090
 GXO  C47  H20  single    0.970  0.020  1.090
 GXO  C52  H21  single    0.970  0.020  1.090
 GXO  C54  H22  single    0.970  0.020  1.090
 GXO  C54  H23  single    0.970  0.020  1.090
 GXO  C57  H24  single    0.930  0.020  1.080
 GXO  C59  H25  single    0.930  0.020  1.080
 GXO  C61  H26  single    0.970  0.020  1.090
 GXO  C61  H27  single    0.970  0.020  1.090
 GXO  C64  H28  single    0.970  0.020  1.090
 GXO  C64  H29  single    0.970  0.020  1.090
 GXO  C67  H30  single    0.970  0.020  1.090
 GXO  C69  H31  single    0.970  0.020  1.090
 GXO  C69  H32  single    0.970  0.020  1.090
 GXO  C69  H33  single    0.970  0.020  1.090
 GXO  C73  H34  single    0.970  0.020  1.090
 GXO  C73  H35  single    0.970  0.020  1.090
 GXO  C76  H36  single    0.970  0.020  1.090
 GXO  C78  H37  single    0.970  0.020  1.090
 GXO  C78  H38  single    0.970  0.020  1.090
 GXO  C81  H39  single    0.970  0.020  1.090
 GXO  C81  H40  single    0.970  0.020  1.090
 GXO  C81  H41  single    0.970  0.020  1.090
 GXO  C85  H42  single    0.970  0.020  1.090
 GXO  C90  H43  single    0.970  0.020  1.090
 GXO  C90  H44  single    0.970  0.020  1.090
 GXO  N93  H45  single    0.860  0.020  1.020
 GXO  C99  H46  single    0.970  0.020  1.090
 GXO  C99  H47  single    0.970  0.020  1.090
 GXO  C99  H48  single    0.970  0.020  1.090
 GXO  CA3  H49  single    0.970  0.020  1.090
 GXO  CA3  H50  single    0.970  0.020  1.090
 GXO  CA3  H51  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
 GXO  C14  C13  C11  119.66  3.000
 GXO  C11  C13  C15  122.29  3.000
 GXO  C14  C13  C15  118.05  3.000
 GXO  H1   C17  N19  115.60  3.000
 GXO  H1   C17  C15  120.61  3.000
 GXO  N19  C17  C15  123.79  3.000
 GXO  H2   C15  C17  120.77  3.000
 GXO  H2   C15  C13  120.46  3.000
 GXO  C17  C15  C13  118.77  3.000
 GXO  O21  C20  N19  120.44  3.000
 GXO  N19  C20  C14  123.98  3.000
 GXO  O21  C20  C14  115.58  3.000
 GXO  H3   C22  C90  112.41  3.000
 GXO  H3   C22  O21  110.96  3.000
 GXO  C90  C22  O21  106.36  3.000
 GXO  H3   C22  C24  113.43  3.000
 GXO  O21  C22  C24  110.70  3.000
 GXO  C90  C22  C24  102.47  3.000
 GXO  H5   C24  H4   107.92  3.000
 GXO  H5   C24  C27  110.66  3.000
 GXO  H4   C24  C27  112.69  3.000
 GXO  H5   C24  C22  108.05  3.000
 GXO  H4   C24  C22  114.15  3.000
 GXO  C27  C24  C22  103.25  3.000
 GXO  H6   C11  C5   121.11  3.000
 GXO  H6   C11  C13  118.36  3.000
 GXO  C5   C11  C13  120.52  3.000
 GXO  O51  C34  N35  122.15  3.000
 GXO  O51  C34  C33  123.29  3.000
 GXO  N35  C34  C33  114.56  3.000
 GXO  H7   C27  N89  110.45  3.000
 GXO  H7   C27  C29  110.57  3.000
 GXO  N89  C27  C29  109.58  3.000
 GXO  H7   C27  C24  110.96  3.000
 GXO  C29  C27  C24  111.71  3.000
 GXO  N89  C27  C24  103.35  3.000
 GXO  C54  C33  C52   58.54  3.000
 GXO  C54  C33  N31  117.58  3.000
 GXO  C52  C33  N31  115.23  3.000
 GXO  C54  C33  C34  116.90  3.000
 GXO  C52  C33  C34  119.01  3.000
 GXO  N31  C33  C34  116.86  3.000
 GXO  C5   C2   C3   122.73  3.000
 GXO  C5   C2   F1   116.82  3.000
 GXO  C3   C2   F1   120.45  3.000
 GXO  H8   C3   C14  121.34  3.000
 GXO  H8   C3   C2   119.75  3.000
 GXO  C14  C3   C2   118.91  3.000
 GXO  O6   C5   C2   115.32  3.000
 GXO  O6   C5   C11  126.22  3.000
 GXO  C2   C5   C11  118.45  3.000
 GXO  C7   O6   C5   118.18  3.000
 GXO  H11  C7   H10  109.05  3.000
 GXO  H11  C7   H9   109.06  3.000
 GXO  H10  C7   H9   109.10  3.000
 GXO  H11  C7   O6   111.63  3.000
 GXO  H10  C7   O6   111.54  3.000
 GXO  H9   C7   O6   106.37  3.000
 GXO  C3   C14  C20  123.18  3.000
 GXO  C3   C14  C13  119.71  3.000
 GXO  C20  C14  C13  117.11  3.000
 GXO  C20  N19  C17  118.29  3.000
 GXO  C22  O21  C20  119.23  3.000
 GXO  N31  C29  O30  122.21  3.000
 GXO  N31  C29  C27  116.37  3.000
 GXO  O30  C29  C27  121.37  3.000
 GXO  H12  N31  C29  119.42  3.000
 GXO  H12  N31  C33  118.60  3.000
 GXO  C29  N31  C33  119.62  3.000
 GXO  H13  N35  S37  117.14  3.000
 GXO  H13  N35  C34  119.80  3.000
 GXO  S37  N35  C34  122.50  3.000
 GXO  O50  S37  C39  109.85  3.000
 GXO  O50  S37  O38  118.58  3.000
 GXO  C39  S37  O38  110.55  3.000
 GXO  O38  S37  N35  109.27  3.000
 GXO  O50  S37  N35  107.96  3.000
 GXO  C39  S37  N35   98.77  3.000
 GXO  C47  C39  C44   59.53  3.000
 GXO  C47  C39  C40  120.54  3.000
 GXO  C44  C39  C40  121.32  3.000
 GXO  C47  C39  S37  115.19  3.000
 GXO  C44  C39  S37  115.96  3.000
 GXO  C40  C39  S37  113.86  3.000
 GXO  H16  C40  H15  108.64  3.000
 GXO  H16  C40  H14  107.89  3.000
 GXO  H15  C40  H14  107.60  3.000
 GXO  H16  C40  C39  111.41  3.000
 GXO  H15  C40  C39  112.18  3.000
 GXO  H14  C40  C39  108.97  3.000
 GXO  H18  C44  H17  114.42  3.000
 GXO  H18  C44  C47  119.11  3.000
 GXO  H17  C44  C47  117.84  3.000
 GXO  H18  C44  C39  115.55  3.000
 GXO  H17  C44  C39  119.23  3.000
 GXO  C47  C44  C39   60.19  3.000
 GXO  H20  C47  H19  114.49  3.000
 GXO  H20  C47  C44  117.98  3.000
 GXO  H19  C47  C44  118.93  3.000
 GXO  H20  C47  C39  119.41  3.000
 GXO  H19  C47  C39  115.24  3.000
 GXO  C44  C47  C39   60.29  3.000
 GXO  H21  C52  C57  114.55  3.000
 GXO  H21  C52  C54  113.86  3.000
 GXO  C57  C52  C54  123.32  3.000
 GXO  H21  C52  C33  109.36  3.000
 GXO  C54  C52  C33   59.67  3.000
 GXO  C57  C52  C33  124.94  3.000
 GXO  H23  C54  H22  114.61  3.000
 GXO  H23  C54  C52  118.74  3.000
 GXO  H22  C54  C52  118.25  3.000
 GXO  H23  C54  C33  116.89  3.000
 GXO  H22  C54  C33  116.44  3.000
 GXO  C52  C54  C33   61.79  3.000
 GXO  H24  C57  C59  118.28  3.000
 GXO  H24  C57  C52  117.17  3.000
 GXO  C59  C57  C52  124.50  3.000
 GXO  H25  C59  C61  114.97  3.000
 GXO  H25  C59  C57  117.03  3.000
 GXO  C61  C59  C57  127.97  3.000
 GXO  H27  C61  H26  106.57  3.000
 GXO  H27  C61  C64  110.09  3.000
 GXO  H26  C61  C64  108.64  3.000
 GXO  H27  C61  C59  111.18  3.000
 GXO  H26  C61  C59  109.03  3.000
 GXO  C64  C61  C59  111.19  3.000
 GXO  H29  C64  H28  106.14  3.000
 GXO  H29  C64  C67  108.59  3.000
 GXO  H28  C64  C67  108.92  3.000
 GXO  H29  C64  C61  108.48  3.000
 GXO  H28  C64  C61  108.98  3.000
 GXO  C67  C64  C61  115.34  3.000
 GXO  H30  C67  C73  109.31  3.000
 GXO  H30  C67  C69  107.52  3.000
 GXO  C73  C67  C69  110.13  3.000
 GXO  H30  C67  C64  107.52  3.000
 GXO  C73  C67  C64  112.83  3.000
 GXO  C69  C67  C64  109.36  3.000
 GXO  H33  C69  H32  107.53  3.000
 GXO  H33  C69  H31  107.80  3.000
 GXO  H32  C69  H31  107.67  3.000
 GXO  H33  C69  C67  111.20  3.000
 GXO  H32  C69  C67  110.84  3.000
 GXO  H31  C69  C67  111.62  3.000
 GXO  H35  C73  H34  104.86  3.000
 GXO  H35  C73  C76  107.82  3.000
 GXO  H34  C73  C76  110.49  3.000
 GXO  H35  C73  C67  109.36  3.000
 GXO  H34  C73  C67  108.05  3.000
 GXO  C76  C73  C67  115.72  3.000
 GXO  H36  C76  C85  107.58  3.000
 GXO  H36  C76  C78  107.05  3.000
 GXO  C85  C76  C78  111.03  3.000
 GXO  H36  C76  C73  108.92  3.000
 GXO  C85  C76  C73  109.91  3.000
 GXO  C78  C76  C73  112.19  3.000
 GXO  H38  C78  H37  105.14  3.000
 GXO  H38  C78  C81  108.88  3.000
 GXO  H37  C78  C81  109.08  3.000
 GXO  H38  C78  C76  109.36  3.000
 GXO  H37  C78  C76  107.98  3.000
 GXO  C81  C78  C76  115.86  3.000
 GXO  H41  C81  H40  107.69  3.000
 GXO  H41  C81  H39  107.00  3.000
 GXO  H40  C81  H39  107.15  3.000
 GXO  H41  C81  C78  112.23  3.000
 GXO  H40  C81  C78  112.38  3.000
 GXO  H39  C81  C78  110.12  3.000
 GXO  H42  C85  N93  107.90  3.000
 GXO  H42  C85  C87  111.26  3.000
 GXO  N93  C85  C87  108.53  3.000
 GXO  H42  C85  C76  107.85  3.000
 GXO  C87  C85  C76  110.40  3.000
 GXO  N93  C85  C76  110.88  3.000
 GXO  N89  C87  O88  121.13  3.000
 GXO  O88  C87  C85  119.83  3.000
 GXO  N89  C87  C85  119.04  3.000
 GXO  C90  N89  C87  128.23  3.000
 GXO  C87  N89  C27  119.61  3.000
 GXO  C90  N89  C27  112.15  3.000
 GXO  H44  C90  H43  108.70  3.000
 GXO  H44  C90  N89  112.11  3.000
 GXO  H43  C90  N89  111.60  3.000
 GXO  H44  C90  C22  111.97  3.000
 GXO  H43  C90  C22  109.63  3.000
 GXO  N89  C90  C22  102.75  3.000
 GXO  H45  N93  C95  118.99  3.000
 GXO  H45  N93  C85  118.41  3.000
 GXO  C95  N93  C85  121.51  3.000
 GXO  O97  C95  O96  125.13  3.000
 GXO  O97  C95  N93  110.15  3.000
 GXO  O96  C95  N93  124.71  3.000
 GXO  C98  O97  C95  121.93  3.000
 GXO  CA7  C98  CA3  109.50  3.000
 GXO  CA3  C98  C99  112.10  3.000
 GXO  CA7  C98  C99  109.53  3.000
 GXO  CA3  C98  O97  112.18  3.000
 GXO  CA7  C98  O97  100.76  3.000
 GXO  C99  C98  O97  112.14  3.000
 GXO  H48  C99  H47  108.35  3.000
 GXO  H48  C99  H46  108.32  3.000
 GXO  H47  C99  H46  107.35  3.000
 GXO  H48  C99  C98  112.00  3.000
 GXO  H47  C99  C98  110.43  3.000
 GXO  H46  C99  C98  110.24  3.000
 GXO  H51  CA3  H50  107.31  3.000
 GXO  H51  CA3  H49  108.42  3.000
 GXO  H50  CA3  H49  108.38  3.000
 GXO  H51  CA3  C98  110.29  3.000
 GXO  H50  CA3  C98  110.50  3.000
 GXO  H49  CA3  C98  111.81  3.000
 GXO  FB0  CA7  FA9  107.00  3.000
 GXO  FB0  CA7  FA8  107.16  3.000
 GXO  FA9  CA7  FA8  106.99  3.000
 GXO  FA8  CA7  C98  112.02  3.000
 GXO  FB0  CA7  C98  111.15  3.000
 GXO  FA9  CA7  C98  112.21  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
 GXO  CONST_01  N19  C20  C14  C13     0.00   0.0  0
 GXO  CONST_02  C2   C3   C14  C13     0.00   0.0  0
 GXO  CONST_03  N19  C17  C15  C13     0.00   0.0  0
 GXO  CONST_04  C2   C5   C11  C13     0.00   0.0  0
 GXO  CONST_05  C14  C20  N19  C17     0.00   0.0  0
 GXO  CONST_06  C14  C13  C15  C17     0.00   0.0  0
 GXO  CONST_07  C11  C13  C15  C17   180.00   0.0  0
 GXO  CONST_08  C20  N19  C17  C15     0.00   0.0  0
 GXO  CONST_09  C20  C14  C13  C15     0.00   0.0  0
 GXO  CONST_10  C3   C14  C13  C15   180.00   0.0  0
 GXO  CONST_11  C5   C11  C13  C15   180.00   0.0  0
 GXO  CONST_12  C2   C3   C14  C20   180.00   0.0  0
 GXO  CONST_13  C11  C13  C14  C20   180.00   0.0  0
 GXO  CONST_14  C3   C14  C13  C11     0.00   0.0  0
 GXO  CONST_15  C3   C2   C5   C11     0.00   0.0  0
 GXO  CONST_16  N19  C20  C14  C3    180.00   0.0  0
 GXO  CONST_17  C14  C3   C2   C5      0.00   0.0  0
 GXO  CONST_18  C14  C13  C11  C5      0.00   0.0  0
 GXO  CONST_19  C85  C87  N89  C27   180.00   0.0  0
 GXO  CONST_20  C33  N31  C29  C27   180.00   0.0  0
 GXO  CONST_21  C90  N89  C87  C85     0.00   0.0  0
 GXO  CONST_22  O21  C20  C14  C13   180.00   0.0  0
 GXO  CONST_23  O6   C5   C11  C13   180.00   0.0  0
 GXO  CONST_24  O21  C20  N19  C17   180.00   0.0  0
 GXO  CONST_25  F1   C2   C5   C11   180.00   0.0  0
 GXO  CONST_26  C14  C3   C2   F1    180.00   0.0  0
 GXO  CONST_27  O21  C20  C14  C3      0.00   0.0  0
 GXO  CONST_28  O6   C5   C2   C3    180.00   0.0  0
 GXO  CONST_29  O88  C87  N89  C27     0.00   0.0  0
 GXO  CONST_30  O30  C29  N31  C33     0.00   0.0  0
 GXO  CONST_31  C90  N89  C87  O88   180.00   0.0  0
 GXO  CONST_32  H8   C3   C14  C13   180.00   0.0  0
 GXO  CONST_33  H1   C17  C15  C13   180.00   0.0  0
 GXO  CONST_34  H6   C11  C13  C15     0.00   0.0  0
 GXO  CONST_35  H2   C15  C13  C11     0.00   0.0  0
 GXO  CONST_36  H12  N31  C29  C27     0.00   0.0  0
 GXO  CONST_37  S37  N35  C34  C33   180.00   0.0  0
 GXO  CONST_38  H13  N35  C34  C33     0.00   0.0  0
 GXO  CONST_39  O51  C34  N35  S37     0.00   0.0  0
 GXO  Var_01    C61  C59  C57  C52    -4.25   0.0  0
 GXO  Var_02    C87  N89  C90  C22  -158.80  30.0  3
 GXO  Var_03    C59  C57  C52  C33   120.02  30.0  1
 GXO  Var_04    C57  C52  C54  C33  -114.17  30.0  3
 GXO  Var_05    C52  C33  N31  C29    67.65  30.0  1
 GXO  Var_06    C64  C61  C59  C57  -115.89  30.0  1
 GXO  Var_07    C67  C64  C61  C59  -177.22  30.0  1
 GXO  Var_08    N19  C20  O21  C22    -7.35  30.0  2
 GXO  Var_09    C47  C44  C39  S37  -105.23  30.0  1
 GXO  Var_10    H24  C57  C59  C61   178.44   0.0  0
 GXO  Var_11    H19  C47  C44  C39  -104.22  30.0  1
 GXO  Var_12    N35  C34  C33  N31    -5.57  30.0  3
 GXO  Var_13    C44  C39  S37  N35   -76.23  30.0  3
 GXO  Var_14    H14  C40  C39  C44   -31.47  30.0  3
 GXO  Var_15    C39  S37  N35  C34  -165.52  30.0  3
 GXO  Var_16    O96  C95  N93  C85    -5.11  30.0  2
 GXO  Var_17    H9   C7   O6   C5   -179.09  30.0  3
 GXO  Var_18    H39  C81  C78  C76  -175.47  30.0  3
 GXO  Var_19    C99  C98  O97  C95   -65.38  30.0  2
 GXO  Var_20    FA9  CA7  C98  O97    60.41  30.0  3
 GXO  Var_21    H46  C99  C98  O97    71.60  30.0  3
 GXO  Var_22    H49  CA3  C98  O97    47.26  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
 GXO  chir_01  C22  C90  O21  C24  positiv
 GXO  chir_02  C27  N89  C29  C24  positiv
 GXO  chir_06  C67  C69  C73  C64  negativ
 GXO  chir_07  C76  C78  C85  C73  negativ
 GXO  chir_08  C85  N93  C76  C87  negativ
 GXO  chir_09  C33  C52  C54  C34  both
 GXO  chir_10  C39  C47  C44  C40  both
 GXO  chir_11  C52  C54  C33  C57  both

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
 GXO  plan-1  C52  0.020
 GXO  plan-1  C57  0.020
 GXO  plan-1  C59  0.020
 GXO  plan-1  C61  0.020
 GXO  plan-1  H24  0.020
 GXO  plan-1  H25  0.020
 GXO  plan-2  C34  0.020
 GXO  plan-2  C33  0.020
 GXO  plan-2  N35  0.020
 GXO  plan-2  S37  0.020
 GXO  plan-2  O51  0.020
 GXO  plan-2  H13  0.020
 GXO  plan-3  C27  0.020
 GXO  plan-3  C33  0.020
 GXO  plan-3  C29  0.020
 GXO  plan-3  O30  0.020
 GXO  plan-3  N31  0.020
 GXO  plan-3  H12  0.020
 GXO  plan-4  C13  0.020
 GXO  plan-4  C17  0.020
 GXO  plan-4  C15  0.020
 GXO  plan-4  C20  0.020
 GXO  plan-4  C11  0.020
 GXO  plan-4  C2   0.020
 GXO  plan-4  C3   0.020
 GXO  plan-4  C5   0.020
 GXO  plan-4  O6   0.020
 GXO  plan-4  C14  0.020
 GXO  plan-4  N19  0.020
 GXO  plan-4  O21  0.020
 GXO  plan-4  H1   0.020
 GXO  plan-4  H2   0.020
 GXO  plan-4  H6   0.020
 GXO  plan-4  H8   0.020
 GXO  plan-4  F1   0.020
 GXO  plan-5  C27  0.020
 GXO  plan-5  C85  0.020
 GXO  plan-5  C87  0.020
 GXO  plan-5  O88  0.020
 GXO  plan-5  N89  0.020
 GXO  plan-5  C90  0.020
 GXO  plan-6  N93  0.020
 GXO  plan-6  C95  0.020
 GXO  plan-6  O96  0.020
 GXO  plan-6  O97  0.020

