# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 07:29:06 2022
#   Inital geometry file: a 201 line input string
#   Ligand name: (1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@@H]2C[C@H]3C[C@@H]4[C@@H](OC[C@H]24)O3)[S](=O)(=O)c5ccc6nc(NC7CC7)sc6c5
#
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
 G77  G77  "(1S,3aR,4R,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-4-yl [(2S,3R)-4-{[2-(cyclopropylamino)-1,3-benzothiazole-6-sulfonyl](2-methylpropyl)amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate"  ligand  88  48  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_G77
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
 G77  N54  N  NH1   0  -0.637   9.2344  16.3775  19.9693
 G77  C55  C  CH1   0  -0.128   8.6126  15.5614  18.9813
 G77  C56  C  CH2   0  -0.495   7.1284  15.6412  18.8473
 G77  C57  C  CH2   0  -0.484   7.9973  16.2261  17.7816
 G77  S51  S  S2    0   0.191  11.1373  16.9561  18.1761
 G77  N52  N  N     0  -0.466  11.0180  17.7064  20.6729
 G77  C53  C  CR5   0   0.328  10.3868  17.0188  19.7687
 G77  C2   C  CR56  0   0.373  12.1532  18.2549  20.1551
 G77  C3   C  CR56  0  -0.229  12.4092  17.9649  18.7993
 G77  C4   C  CR16  0  -0.269  13.5212  18.4451  18.1387
 G77  C5   C  CR6   0  -0.211  14.3963  19.2520  18.8594
 G77  C6   C  CR16  0  -0.240  14.1693  19.5563  20.2037
 G77  C7   C  CR16  0  -0.319  13.0551  19.0596  20.8522
 G77  S8   S  S     0   1.366  15.7802  19.9631  18.0209
 G77  O9   O  OS    0  -0.645  16.7239  20.4264  19.0260
 G77  O10  O  OS    0  -0.643  16.2369  19.0247  17.0097
 G77  N11  N  N     0  -0.560  15.2099  21.3084  17.2354
 G77  C12  C  CH2   0  -0.289  14.3616  21.0629  16.0622
 G77  C13  C  CH1   0  -0.265  14.5553  22.0826  14.9425
 G77  C14  C  CH3   0  -0.653  15.9926  22.0995  14.4406
 G77  C15  C  CH3   0  -0.648  13.5839  21.7473  13.8144
 G77  C16  C  CH2   0  -0.369  14.7926  22.4268  18.0871
 G77  C17  C  CH1   0   0.051  15.5705  23.7200  17.8195
 G77  O18  O  OH1   0  -0.668  14.9809  24.7831  18.5313
 G77  C19  C  CH1   0  -0.090  17.0491  23.6701  18.2032
 G77  N20  N  NH1   0  -0.660  17.7107  24.8286  17.6462
 G77  C21  C  C     0   0.754  18.8652  24.7686  16.9566
 G77  O22  O  O     0  -0.508  19.4001  23.7548  16.5578
 G77  O23  O  O2    0  -0.500  19.3364  26.0049  16.7467
 G77  C32  C  CH2   0  -0.526  17.2994  23.6047  19.7199
 G77  C33  C  CR16  0  -0.483  19.5201  24.6316  20.2940
 G77  C34  C  CR6   0   0.559  20.8773  24.5027  20.5177
 G77  C35  C  CR16  0  -0.574  21.5327  23.2875  20.4798
 G77  C36  C  CR6   0   0.566  20.7554  22.1773  20.2070
 G77  C37  C  CR16  0  -0.483  19.3983  22.2509  19.9732
 G77  C38  C  CR6   0   0.153  18.7680  23.4926  20.0178
 G77  F62  F  F     0  -0.311  21.3509  20.9765  20.1702
 G77  C24  C  CH1   0   0.040  20.5452  26.1701  16.0068
 G77  C25  C  CH2   0  -0.484  21.7775  25.9440  16.8845
 G77  C26  C  CH2   0  -0.457  22.8589  26.7837  14.7721
 G77  C27  C  CR15  0  -0.395  21.8829  27.9529  14.8243
 G77  C28  C  CR15  0   0.329  22.4412  28.7856  15.9868
 G77  O29  O  O     0  -0.495  21.3641  29.2659  16.7306
 G77  C30  C  CH2   0  -0.152  20.1392  28.7134  16.2740
 G77  C31  C  CR15  0  -0.317  20.4883  27.5520  15.3468
 G77  C41  C  CH1   0  -0.014  23.0350  26.5787  16.2727
 G77  O42  O  O2    0  -0.496  23.2376  27.9087  16.7442
 G77  H1   H  HNH1  0   0.411   8.8808  16.3636  20.9149
 G77  H2   H  HCH1  0   0.283   9.0717  14.5888  18.8267
 G77  H3   H  HCH2  0   0.266   6.6061  16.3273  19.5018
 G77  H4   H  HCH2  0   0.266   6.5994  14.7204  18.6426
 G77  H5   H  HCH2  0   0.266   8.0788  15.7126  16.8330
 G77  H6   H  HCH2  0   0.268   8.0568  17.3051  17.7205
 G77  H7   H  HCR6  0   0.298  13.7013  18.1981  17.1011
 G77  H8   H  HCR6  0   0.283  14.8679  20.1745  20.7504
 G77  H9   H  HCR6  0   0.270  12.8794  19.2889  21.8946
 G77  H10  H  HCH2  0   0.247  13.3093  21.0461  16.3707
 G77  H11  H  HCH2  0   0.262  14.5969  20.0801  15.6543
 G77  H12  H  HCH1  0   0.234  14.2925  23.0780  15.3147
 G77  H13  H  HCH3  0   0.234  16.7024  22.3629  15.2251
 G77  H14  H  HCH3  0   0.219  16.2759  21.1180  14.0531
 G77  H15  H  HCH3  0   0.230  16.1119  22.8215  13.6319
 G77  H16  H  HCH3  0   0.230  12.5491  21.7528  14.1605
 G77  H17  H  HCH3  0   0.235  13.6663  22.4715  13.0035
 G77  H18  H  HCH3  0   0.219  13.7930  20.7587  13.3994
 G77  H19  H  HCH2  0   0.269  13.7318  22.6186  17.8955
 G77  H20  H  HCH2  0   0.276  14.8580  22.1699  19.1459
 G77  H21  H  HCH1  0   0.238  15.5458  23.9186  16.7415
 G77  H22  H  HOH1  0   0.459  14.1399  25.0074  18.1208
 G77  H23  H  HCH1  0   0.274  17.4781  22.7864  17.7304
 G77  H24  H  HNH1  0   0.394  17.3980  25.7339  17.9645
 G77  H25  H  HCH2  0   0.261  16.8965  24.5007  20.1952
 G77  H26  H  HCH2  0   0.269  16.7716  22.7502  20.1423
 G77  H27  H  HCR6  0   0.276  19.0539  25.6076  20.3394
 G77  H28  H  HCR6  0   0.298  22.5966  23.2081  20.6604
 G77  H29  H  HCR6  0   0.286  18.8344  21.3535  19.7571
 G77  H30  H  HCH1  0   0.255  20.5604  25.4351  15.1984
 G77  H31  H  HCH2  0   0.250  21.6214  26.3473  17.8886
 G77  H32  H  HCH2  0   0.249  21.9324  24.8699  17.0004
 G77  H34  H  HCH2  0   0.261  23.8003  27.0783  14.3046
 G77  H35  H  HCR5  0   0.277  21.8153  28.5235  13.8986
 G77  H36  H  HCR5  0   0.226  23.0626  29.6349  15.6875
 G77  H37  H  HCH2  0   0.218  19.5776  29.4735  15.7207
 G77  H38  H  HCH2  0   0.233  19.5349  28.4196  17.1334
 G77  H39  H  HCR5  0   0.273  19.7652  27.5026  14.5306
 G77  H40  H  HCH1  0   0.251  23.9208  26.0023  16.5417
 G77  F61  F  F     0  -0.312  21.5963  25.6035  20.7823
 G77  H33  H  HCH2  0   0.256  22.4845  25.9081  14.2413

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
 G77  C15  C13  single    1.526  0.020  1.526
 G77  C27  C31  single    1.542  0.020  1.542
 G77  C27  C28  single    1.535  0.020  1.535
 G77  C27  C26  single    1.524  0.020  1.524
 G77  C14  C13  single    1.522  0.020  1.522
 G77  C30  C31  single    1.527  0.020  1.527
 G77  C30  O29  single    1.419  0.020  1.419
 G77  C31  C24  single    1.532  0.020  1.532
 G77  C28  O29  single    1.394  0.020  1.394
 G77  C28  O42  single    1.406  0.020  1.406
 G77  C26  C41  single    1.525  0.020  1.525
 G77  C13  C12  single    1.527  0.020  1.527
 G77  C24  O23  single    1.427  0.020  1.427
 G77  C24  C25  single    1.530  0.020  1.530
 G77  O22  C21  double    1.214  0.020  1.214
 G77  O42  C41  single    1.426  0.020  1.426
 G77  C12  N11  single    1.468  0.020  1.468
 G77  O23  C21  single    1.340  0.020  1.340
 G77  C41  C25  single    1.536  0.020  1.536
 G77  C21  N20  single    1.346  0.020  1.346
 G77  O10  S8   double    1.453  0.020  1.453
 G77  C57  C56  single    1.494  0.020  1.494
 G77  C57  C55  single    1.503  0.020  1.503
 G77  N11  S8   single    1.659  0.020  1.659
 G77  N11  C16  single    1.466  0.020  1.466
 G77  N20  C19  single    1.446  0.020  1.446
 G77  S51  C3   aromatic  1.739  0.020  1.739
 G77  S51  C53  aromatic  1.762  0.020  1.762
 G77  C4   C3   aromatic  1.380  0.020  1.380
 G77  C4   C5   aromatic  1.392  0.020  1.392
 G77  C17  C19  single    1.528  0.020  1.528
 G77  C17  C16  single    1.533  0.020  1.533
 G77  C17  O18  single    1.409  0.020  1.409
 G77  S8   C5   single    1.767  0.020  1.767
 G77  S8   O9   double    1.454  0.020  1.454
 G77  C56  C55  single    1.492  0.020  1.492
 G77  C19  C32  single    1.539  0.020  1.539
 G77  C55  N54  single    1.424  0.020  1.424
 G77  C3   C2   aromatic  1.410  0.020  1.410
 G77  C5   C6   aromatic  1.397  0.020  1.397
 G77  C53  N54  single    1.334  0.020  1.334
 G77  C53  N52  aromatic  1.300  0.020  1.300
 G77  F62  C36  single    1.341  0.020  1.341
 G77  C37  C36  aromatic  1.379  0.020  1.379
 G77  C37  C38  aromatic  1.393  0.020  1.393
 G77  C36  C35  aromatic  1.382  0.020  1.382
 G77  C2   N52  aromatic  1.363  0.020  1.363
 G77  C2   C7   aromatic  1.395  0.020  1.395
 G77  C32  C38  single    1.503  0.020  1.503
 G77  C38  C33  aromatic  1.393  0.020  1.393
 G77  C35  C34  aromatic  1.381  0.020  1.381
 G77  C6   C7   aromatic  1.382  0.020  1.382
 G77  C34  C33  aromatic  1.382  0.020  1.382
 G77  C34  F61  single    1.341  0.020  1.341
 G77  N54  H1   single    0.860  0.020  1.020
 G77  C55  H2   single    0.970  0.020  1.090
 G77  C56  H3   single    0.970  0.020  1.090
 G77  C56  H4   single    0.970  0.020  1.090
 G77  C57  H5   single    0.970  0.020  1.090
 G77  C57  H6   single    0.970  0.020  1.090
 G77  C4   H7   single    0.930  0.020  1.080
 G77  C6   H8   single    0.930  0.020  1.080
 G77  C7   H9   single    0.930  0.020  1.080
 G77  C12  H10  single    0.970  0.020  1.090
 G77  C12  H11  single    0.970  0.020  1.090
 G77  C13  H12  single    0.970  0.020  1.090
 G77  C14  H13  single    0.970  0.020  1.090
 G77  C14  H14  single    0.970  0.020  1.090
 G77  C14  H15  single    0.970  0.020  1.090
 G77  C15  H16  single    0.970  0.020  1.090
 G77  C15  H17  single    0.970  0.020  1.090
 G77  C15  H18  single    0.970  0.020  1.090
 G77  C16  H19  single    0.970  0.020  1.090
 G77  C16  H20  single    0.970  0.020  1.090
 G77  C17  H21  single    0.970  0.020  1.090
 G77  O18  H22  single    0.850  0.020  0.980
 G77  C19  H23  single    0.970  0.020  1.090
 G77  N20  H24  single    0.860  0.020  1.020
 G77  C32  H25  single    0.970  0.020  1.090
 G77  C32  H26  single    0.970  0.020  1.090
 G77  C33  H27  single    0.930  0.020  1.080
 G77  C35  H28  single    0.930  0.020  1.080
 G77  C37  H29  single    0.930  0.020  1.080
 G77  C24  H30  single    0.970  0.020  1.090
 G77  C25  H31  single    0.970  0.020  1.090
 G77  C25  H32  single    0.970  0.020  1.090
 G77  C26  H33  single    0.970  0.020  1.090
 G77  C26  H34  single    0.970  0.020  1.090
 G77  C27  H35  single    0.970  0.020  1.090
 G77  C28  H36  single    0.970  0.020  1.090
 G77  C30  H37  single    0.970  0.020  1.090
 G77  C30  H38  single    0.970  0.020  1.090
 G77  C31  H39  single    0.970  0.020  1.090
 G77  C41  H40  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
 G77  H1   N54  C53  116.74  3.000
 G77  H1   N54  C55  119.27  3.000
 G77  C53  N54  C55  123.25  3.000
 G77  H2   C55  C57  117.08  3.000
 G77  H2   C55  C56  117.08  3.000
 G77  C57  C55  C56   59.84  3.000
 G77  H2   C55  N54  115.28  3.000
 G77  C56  C55  N54  117.76  3.000
 G77  C57  C55  N54  118.62  3.000
 G77  H4   C56  H3   114.72  3.000
 G77  H4   C56  C57  118.87  3.000
 G77  H3   C56  C57  117.62  3.000
 G77  H4   C56  C55  117.26  3.000
 G77  H3   C56  C55  117.34  3.000
 G77  C57  C56  C55   60.44  3.000
 G77  H6   C57  H5   114.80  3.000
 G77  H6   C57  C56  117.55  3.000
 G77  H5   C57  C56  118.90  3.000
 G77  H6   C57  C55  117.60  3.000
 G77  H5   C57  C55  117.33  3.000
 G77  C56  C57  C55   59.72  3.000
 G77  C3   S51  C53   88.11  3.000
 G77  C2   N52  C53  110.68  3.000
 G77  N52  C53  S51  116.16  3.000
 G77  N52  C53  N54  124.71  3.000
 G77  S51  C53  N54  119.14  3.000
 G77  C7   C2   C3   118.80  3.000
 G77  C7   C2   N52  125.50  3.000
 G77  C3   C2   N52  115.71  3.000
 G77  C4   C3   C2   122.35  3.000
 G77  C2   C3   S51  109.34  3.000
 G77  C4   C3   S51  128.30  3.000
 G77  H7   C4   C5   121.64  3.000
 G77  H7   C4   C3   120.93  3.000
 G77  C5   C4   C3   117.43  3.000
 G77  S8   C5   C6   119.75  3.000
 G77  C6   C5   C4   121.50  3.000
 G77  S8   C5   C4   118.68  3.000
 G77  H8   C6   C7   119.29  3.000
 G77  H8   C6   C5   120.40  3.000
 G77  C7   C6   C5   120.30  3.000
 G77  H9   C7   C6   120.47  3.000
 G77  H9   C7   C2   119.92  3.000
 G77  C6   C7   C2   119.61  3.000
 G77  N11  S8   O10  107.59  3.000
 G77  N11  S8   O9   106.97  3.000
 G77  O10  S8   O9   118.86  3.000
 G77  O9   S8   C5   107.96  3.000
 G77  N11  S8   C5   106.37  3.000
 G77  O10  S8   C5   108.45  3.000
 G77  C16  N11  C12  115.29  3.000
 G77  C16  N11  S8   116.18  3.000
 G77  C12  N11  S8   116.19  3.000
 G77  H11  C12  H10  107.38  3.000
 G77  H11  C12  C13  107.48  3.000
 G77  H10  C12  C13  109.77  3.000
 G77  H11  C12  N11  108.97  3.000
 G77  H10  C12  N11  109.40  3.000
 G77  C13  C12  N11  113.64  3.000
 G77  H12  C13  C15  107.36  3.000
 G77  H12  C13  C14  109.18  3.000
 G77  C15  C13  C14  111.08  3.000
 G77  H12  C13  C12  109.11  3.000
 G77  C14  C13  C12  111.65  3.000
 G77  C15  C13  C12  108.34  3.000
 G77  H15  C14  H14  107.65  3.000
 G77  H15  C14  H13  107.60  3.000
 G77  H14  C14  H13  107.66  3.000
 G77  H15  C14  C13  110.80  3.000
 G77  H14  C14  C13  110.59  3.000
 G77  H13  C14  C13  112.35  3.000
 G77  H18  C15  H17  107.71  3.000
 G77  H18  C15  H16  107.85  3.000
 G77  H17  C15  H16  107.72  3.000
 G77  H18  C15  C13  110.96  3.000
 G77  H17  C15  C13  110.84  3.000
 G77  H16  C15  C13  111.60  3.000
 G77  H20  C16  H19  105.61  3.000
 G77  H20  C16  C17  109.72  3.000
 G77  H19  C16  C17  108.26  3.000
 G77  H20  C16  N11  111.53  3.000
 G77  H19  C16  N11  107.92  3.000
 G77  C17  C16  N11  113.43  3.000
 G77  H21  C17  C19  105.93  3.000
 G77  H21  C17  O18  110.52  3.000
 G77  C19  C17  O18  107.62  3.000
 G77  H21  C17  C16  108.25  3.000
 G77  O18  C17  C16  109.64  3.000
 G77  C19  C17  C16  114.81  3.000
 G77  H22  O18  C17  109.04  3.000
 G77  H23  C19  C32  109.21  3.000
 G77  H23  C19  N20  107.60  3.000
 G77  C32  C19  N20  109.84  3.000
 G77  H23  C19  C17  107.36  3.000
 G77  C32  C19  C17  113.97  3.000
 G77  N20  C19  C17  108.65  3.000
 G77  H24  N20  C21  117.86  3.000
 G77  H24  N20  C19  117.09  3.000
 G77  C21  N20  C19  123.65  3.000
 G77  O23  C21  O22  124.37  3.000
 G77  O23  C21  N20  109.93  3.000
 G77  O22  C21  N20  125.70  3.000
 G77  C24  O23  C21  119.08  3.000
 G77  H26  C32  H25  107.23  3.000
 G77  H26  C32  C38  109.76  3.000
 G77  H25  C32  C38  109.62  3.000
 G77  H26  C32  C19  109.67  3.000
 G77  H25  C32  C19  109.54  3.000
 G77  C38  C32  C19  110.95  3.000
 G77  H27  C33  C38  120.87  3.000
 G77  H27  C33  C34  120.03  3.000
 G77  C38  C33  C34  119.10  3.000
 G77  F61  C34  C35  118.24  3.000
 G77  F61  C34  C33  118.82  3.000
 G77  C35  C34  C33  122.94  3.000
 G77  H28  C35  C36  121.80  3.000
 G77  H28  C35  C34  121.77  3.000
 G77  C36  C35  C34  116.43  3.000
 G77  F62  C36  C37  118.69  3.000
 G77  C37  C36  C35  122.95  3.000
 G77  F62  C36  C35  118.35  3.000
 G77  H29  C37  C38  120.66  3.000
 G77  H29  C37  C36  120.17  3.000
 G77  C38  C37  C36  119.16  3.000
 G77  C37  C38  C33  119.41  3.000
 G77  C33  C38  C32  120.40  3.000
 G77  C37  C38  C32  120.15  3.000
 G77  H30  C24  C31  106.76  3.000
 G77  H30  C24  C25  108.29  3.000
 G77  C31  C24  C25  114.23  3.000
 G77  H30  C24  O23  108.52  3.000
 G77  C25  C24  O23  111.58  3.000
 G77  C31  C24  O23  107.24  3.000
 G77  H32  C25  H31  106.61  3.000
 G77  H32  C25  C41  109.44  3.000
 G77  H31  C25  C41  109.29  3.000
 G77  H32  C25  C24  108.71  3.000
 G77  H31  C25  C24  110.94  3.000
 G77  C41  C25  C24  111.71  3.000
 G77  H34  C26  H33  107.73  3.000
 G77  H34  C26  C41  110.99  3.000
 G77  H33  C26  C41  114.25  3.000
 G77  H34  C26  C27  111.10  3.000
 G77  H33  C26  C27  114.39  3.000
 G77  C41  C26  C27   98.24  3.000
 G77  H35  C27  C31  111.59  3.000
 G77  H35  C27  C28  112.45  3.000
 G77  C31  C27  C28  102.32  3.000
 G77  H35  C27  C26  114.35  3.000
 G77  C28  C27  C26  102.07  3.000
 G77  C31  C27  C26  113.04  3.000
 G77  H36  C28  O42  108.05  3.000
 G77  H36  C28  O29  108.50  3.000
 G77  O42  C28  O29  111.41  3.000
 G77  H36  C28  C27  114.86  3.000
 G77  O42  C28  C27  106.00  3.000
 G77  O29  C28  C27  108.05  3.000
 G77  C30  O29  C28  111.16  3.000
 G77  H38  C30  H37  107.51  3.000
 G77  H38  C30  C31  113.59  3.000
 G77  H37  C30  C31  109.78  3.000
 G77  H38  C30  O29  109.24  3.000
 G77  H37  C30  O29  109.57  3.000
 G77  C31  C30  O29  107.11  3.000
 G77  H39  C31  C30  109.70  3.000
 G77  H39  C31  C27  110.94  3.000
 G77  C30  C31  C27  102.40  3.000
 G77  H39  C31  C24  107.81  3.000
 G77  C30  C31  C24  115.65  3.000
 G77  C27  C31  C24  110.29  3.000
 G77  H40  C41  O42  107.23  3.000
 G77  H40  C41  C26  114.06  3.000
 G77  O42  C41  C26  102.50  3.000
 G77  H40  C41  C25  110.39  3.000
 G77  O42  C41  C25  111.72  3.000
 G77  C26  C41  C25  110.68  3.000
 G77  C41  O42  C28  108.86  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
 G77  CONST_01  C5   C4   C3   S51   180.00   0.0  0
 G77  CONST_02  N52  C2   C3   S51     0.00   0.0  0
 G77  CONST_03  C7   C2   C3   S51   180.00   0.0  0
 G77  CONST_04  C2   N52  C53  S51     0.00   0.0  0
 G77  CONST_05  C3   S51  C53  N52     0.00   0.0  0
 G77  CONST_06  C4   C3   C2   N52   180.00   0.0  0
 G77  CONST_07  C6   C7   C2   N52   180.00   0.0  0
 G77  CONST_08  C4   C3   S51  C53   180.00   0.0  0
 G77  CONST_09  C2   C3   S51  C53     0.00   0.0  0
 G77  CONST_10  C3   C2   N52  C53     0.00   0.0  0
 G77  CONST_11  C7   C2   N52  C53   180.00   0.0  0
 G77  CONST_12  C5   C4   C3   C2      0.00   0.0  0
 G77  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 G77  CONST_14  C6   C5   C4   C3      0.00   0.0  0
 G77  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 G77  CONST_16  C7   C2   C3   C4      0.00   0.0  0
 G77  CONST_17  C7   C6   C5   C4      0.00   0.0  0
 G77  CONST_18  C36  C37  C38  C33     0.00   0.0  0
 G77  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 G77  CONST_20  C37  C36  C35  C34     0.00   0.0  0
 G77  CONST_21  C37  C38  C33  C34     0.00   0.0  0
 G77  CONST_22  C38  C37  C36  C35     0.00   0.0  0
 G77  CONST_23  C38  C33  C34  C35     0.00   0.0  0
 G77  CONST_24  C3   S51  C53  N54   180.00   0.0  0
 G77  CONST_25  C2   N52  C53  N54   180.00   0.0  0
 G77  CONST_26  S8   C5   C4   C3    180.00   0.0  0
 G77  CONST_27  S8   C5   C6   C7    180.00   0.0  0
 G77  CONST_28  C36  C37  C38  C32   180.00   0.0  0
 G77  CONST_29  C34  C33  C38  C32   180.00   0.0  0
 G77  CONST_30  F62  C36  C35  C34   180.00   0.0  0
 G77  CONST_31  F61  C34  C35  C36   180.00   0.0  0
 G77  CONST_32  F62  C36  C37  C38   180.00   0.0  0
 G77  CONST_33  F61  C34  C33  C38   180.00   0.0  0
 G77  CONST_34  S51  C53  N54  C55     0.00   0.0  0
 G77  CONST_35  N52  C53  N54  C55   180.00   0.0  0
 G77  CONST_36  H7   C4   C3   S51     0.00   0.0  0
 G77  CONST_37  H9   C7   C2   N52     0.00   0.0  0
 G77  CONST_38  H7   C4   C3   C2    180.00   0.0  0
 G77  CONST_39  H8   C6   C7   C2    180.00   0.0  0
 G77  CONST_40  H9   C7   C2   C3    180.00   0.0  0
 G77  CONST_41  H8   C6   C5   C4    180.00   0.0  0
 G77  CONST_42  H9   C7   C6   C5    180.00   0.0  0
 G77  CONST_43  H7   C4   C5   C6    180.00   0.0  0
 G77  CONST_44  H29  C37  C38  C33   180.00   0.0  0
 G77  CONST_45  H28  C35  C34  C33   180.00   0.0  0
 G77  CONST_46  H29  C37  C36  C35   180.00   0.0  0
 G77  CONST_47  H27  C33  C34  C35   180.00   0.0  0
 G77  CONST_48  H28  C35  C36  C37   180.00   0.0  0
 G77  CONST_49  H27  C33  C38  C37   180.00   0.0  0
 G77  CONST_50  H1   N54  C53  S51   180.00   0.0  0
 G77  CONST_51  H1   N54  C53  N52     0.00   0.0  0
 G77  Var_01    C31  C30  O29  C28    12.85  30.0  1
 G77  Var_02    C56  C57  C55  N54  -107.26  30.0  1
 G77  Var_03    C53  N54  C55  C56  -139.72  30.0  3
 G77  Var_04    C53  N54  C55  C57   -70.79  30.0  3
 G77  Var_05    H3   C56  C57  C55   107.41  30.0  1
 G77  Var_06    H4   C56  C57  C55  -106.77  30.0  1
 G77  Var_07    H5   C57  C56  C55   106.56  30.0  1
 G77  Var_08    H6   C57  C56  C55  -107.49  30.0  1
 G77  Var_09    H2   C55  C57  C56   107.11  30.0  1
 G77  Var_10    H37  C30  O29  C28  -106.18  30.0  1
 G77  Var_11    H38  C30  O29  C28   136.29  30.0  1
 G77  Var_12    O10  S8   C5   C4    -34.10  30.0  1
 G77  Var_13    N11  S8   C5   C4     81.36  30.0  1
 G77  Var_14    O9   S8   C5   C4   -164.12  30.0  1
 G77  Var_15    O10  S8   C5   C6    148.79  30.0  1
 G77  Var_16    N11  S8   C5   C6    -95.74  30.0  1
 G77  Var_17    O9   S8   C5   C6     18.78  30.0  1
 G77  Var_18    C37  C38  C32  C19   -82.91  30.0  2
 G77  Var_19    C33  C38  C32  C19    94.82  30.0  2
 G77  Var_20    H5   C57  C55  N54   143.57  30.0  1
 G77  Var_21    H6   C57  C55  N54     0.14  30.0  1
 G77  Var_22    H3   C56  C55  N54     0.81  30.0  1
 G77  Var_23    H4   C56  C55  N54  -141.93  30.0  1
 G77  Var_24    H1   N54  C55  C56    50.48  30.0  3
 G77  Var_25    H1   N54  C55  C57   119.41  30.0  3
 G77  Var_26    H2   C55  N54  C53    75.43  30.0  2
 G77  Var_27    H25  C32  C38  C33   -26.29  30.0  3
 G77  Var_28    H26  C32  C38  C33  -143.81  30.0  3
 G77  Var_29    H25  C32  C38  C37   155.99  30.0  3
 G77  Var_30    H26  C32  C38  C37    38.46  30.0  3
 G77  Var_31    C12  N11  S8   C5    -72.08  30.0  3
 G77  Var_32    C16  N11  S8   C5     68.48  30.0  3
 G77  Var_33    C24  O23  C21  N20  -178.78  30.0  2
 G77  Var_34    C24  O23  C21  O22     0.06  30.0  2
 G77  Var_35    C13  C12  N11  S8   -144.39  30.0  2
 G77  Var_36    C17  C16  N11  S8    120.43  30.0  3
 G77  Var_37    C12  N11  S8   O9    172.73  30.0  3
 G77  Var_38    C16  N11  S8   O9    -46.71  30.0  3
 G77  Var_39    C12  N11  S8   O10    43.96  30.0  3
 G77  Var_40    C16  N11  S8   O10  -175.48  30.0  3
 G77  Var_41    C15  C13  C12  N11  -177.84  30.0  2
 G77  Var_42    C14  C13  C12  N11    59.52  30.0  2
 G77  Var_43    C17  C16  N11  C12   -98.66  30.0  3
 G77  Var_44    C16  N11  C12  C13    74.70  30.0  3
 G77  Var_45    O22  C21  N20  C19    10.60  30.0  1
 G77  Var_46    O23  C21  N20  C19  -170.57  30.0  1
 G77  Var_47    H10  C12  N11  S8     92.55  30.0  2
 G77  Var_48    H11  C12  N11  S8    -24.57  30.0  2
 G77  Var_49    H19  C16  N11  S8   -119.63  30.0  3
 G77  Var_50    H20  C16  N11  S8     -4.07  30.0  3
 G77  Var_51    H12  C13  C12  N11   -61.25  30.0  2
 G77  Var_52    H16  C15  C13  C12    58.17  30.0  3
 G77  Var_53    H17  C15  C13  C12   178.23  30.0  3
 G77  Var_54    H18  C15  C13  C12   -62.14  30.0  3
 G77  Var_55    H13  C14  C13  C12   -60.45  30.0  3
 G77  Var_56    H14  C14  C13  C12    59.88  30.0  3
 G77  Var_57    H15  C14  C13  C12   179.17  30.0  3
 G77  Var_58    H19  C16  N11  C12    21.28  30.0  3
 G77  Var_59    H20  C16  N11  C12   136.84  30.0  3
 G77  Var_60    H16  C15  C13  C14  -178.85  30.0  3
 G77  Var_61    H17  C15  C13  C14   -58.79  30.0  3
 G77  Var_62    H18  C15  C13  C14    60.84  30.0  3
 G77  Var_63    H10  C12  C13  C14  -177.62  30.0  3
 G77  Var_64    H11  C12  C13  C14   -61.13  30.0  3
 G77  Var_65    H13  C14  C13  C15   178.50  30.0  3
 G77  Var_66    H14  C14  C13  C15   -61.18  30.0  3
 G77  Var_67    H15  C14  C13  C15    58.11  30.0  3
 G77  Var_68    H10  C12  C13  C15   -54.98  30.0  3
 G77  Var_69    H11  C12  C13  C15    61.51  30.0  3
 G77  Var_70    H10  C12  N11  C16   -48.37  30.0  2
 G77  Var_71    H11  C12  N11  C16  -165.48  30.0  2
 G77  Var_72    H24  N20  C21  O22   176.69  30.0  2
 G77  Var_73    H24  N20  C21  O23    -4.48  30.0  2

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
 G77  chir_02  C17  C19  C16  O18  negativ
 G77  chir_03  C19  N20  C32  C17  negativ
 G77  chir_04  C24  O23  C31  C25  negativ
 G77  chir_05  C27  C26  C28  C31  positiv
 G77  chir_06  C28  O29  O42  C27  negativ
 G77  chir_07  C31  C27  C30  C24  positiv
 G77  chir_08  C41  O42  C25  C26  negativ
 G77  chir_09  C55  C57  C56  N54  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
 G77  plan-1  C32  0.020
 G77  plan-1  C33  0.020
 G77  plan-1  C34  0.020
 G77  plan-1  C35  0.020
 G77  plan-1  C36  0.020
 G77  plan-1  C37  0.020
 G77  plan-1  C38  0.020
 G77  plan-1  F62  0.020
 G77  plan-1  H27  0.020
 G77  plan-1  H28  0.020
 G77  plan-1  H29  0.020
 G77  plan-1  F61  0.020
 G77  plan-2  N54  0.020
 G77  plan-2  S51  0.020
 G77  plan-2  N52  0.020
 G77  plan-2  C53  0.020
 G77  plan-2  C2   0.020
 G77  plan-2  C3   0.020
 G77  plan-2  C4   0.020
 G77  plan-2  C5   0.020
 G77  plan-2  C6   0.020
 G77  plan-2  C7   0.020
 G77  plan-2  S8   0.020
 G77  plan-2  H7   0.020
 G77  plan-2  H8   0.020
 G77  plan-2  H9   0.020
 G77  plan-3  N54  0.020
 G77  plan-3  C55  0.020
 G77  plan-3  C53  0.020
 G77  plan-3  H1   0.020
 G77  plan-4  N20  0.020
 G77  plan-4  C21  0.020
 G77  plan-4  O22  0.020
 G77  plan-4  O23  0.020

