# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 08:17:16 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: (~{Z})-~{N}-[(2~{S})-3-(4-hydroxyphenyl)-1-[[(2~{S})-1-[[(3~{S},6~{S},11~{R})-3-[(4-hydroxyphenyl)methyl]-2,5,8-tris(oxidanylidene)-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]dec-3-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC\C=C/CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]2CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)OC2
#
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
 G4B  G4B  (~{Z})-~{N}-[(2~{S})-3-(4-hydroxyphenyl)-1-[[(2~{S})-1-[[(3~{S},6~{S},11~{R})-3-[(4-hydroxyphenyl)methyl]-2,5,8-tris(oxidanylidene)-6-propan-2-yl-1-oxa-4,7-diazacyclododec-11-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]dec-3-enamide  ligand  118  57  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G4B
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
 G4B  C1   C  CH3   0  -0.663  14.9651  -3.6952  -1.3505
 G4B  C2   C  CH2   0  -0.418  13.5157  -3.7521  -0.8880
 G4B  C3   C  CH2   0  -0.407  12.9746  -2.3893  -0.4729
 G4B  C4   C  CH2   0  -0.413  11.5312  -2.4348   0.0118
 G4B  C5   C  CH2   0  -0.415  10.9892  -1.0656   0.4019
 G4B  C6   C  CH2   0  -0.490   9.5544  -1.1219   0.9269
 G4B  C7   C  C1    0  -0.207   9.0450   0.2284   1.3194
 G4B  C8   C  C1    0  -0.194   7.9459   0.8456   0.8924
 G4B  C15  C  CH2   0  -0.523   2.5232   1.5509  -0.0329
 G4B  C16  C  CR6   0   0.124   3.2955   2.5607   0.7631
 G4B  C17  C  CR16  0  -0.293   4.3119   3.3085   0.1746
 G4B  C18  C  CR16  0  -0.321   5.0845   4.1914   0.9118
 G4B  C19  C  CR6   0   0.339   4.8462   4.3475   2.2745
 G4B  C21  C  CR16  0  -0.280   3.0699   2.7315   2.1244
 G4B  C23  C  C     0   0.564   2.4048  -0.8099  -0.8481
 G4B  C31  C  C     0   0.570  -1.0490  -1.4703  -0.7886
 G4B  C34  C  CH1   0  -0.109  -3.4049  -1.6403  -1.4714
 G4B  C36  C  CH2   0  -0.193  -3.7874  -0.4816  -2.3921
 G4B  C38  C  C     0   0.609  -5.3259   1.0343  -1.3625
 G4B  C40  C  CH1   0  -0.197  -6.7752   1.0984  -0.8834
 G4B  C9   C  CH2   0  -0.669   6.9496   0.3266  -0.0934
 G4B  C10  C  C     0   0.572   5.5807   0.1352   0.5361
 G4B  O11  O  O     0  -0.478   5.4385  -0.0840   1.7271
 G4B  N12  N  NH1   0  -0.634   4.5558   0.1922  -0.3380
 G4B  C13  C  CH1   0  -0.213   3.1756   0.1509   0.0504
 G4B  C20  C  CR16  0  -0.373   3.8269   3.6160   2.8780
 G4B  O22  O  OH1   0  -0.636   5.6201   5.2180   2.9571
 G4B  N25  N  NH1   0  -0.624   1.3071  -1.3273  -0.2757
 G4B  C26  C  CH1   0  -0.229   0.3237  -2.1142  -0.9703
 G4B  C28  C  CH1   0  -0.229   0.3020  -3.5846  -0.4962
 G4B  C29  C  CH3   0  -0.654   1.6695  -4.2271  -0.6925
 G4B  N33  N  NH1   0  -0.640  -2.0012  -1.9617  -1.5996
 G4B  O37  O  O2    0  -0.463  -5.1191  -0.0793  -2.0598
 G4B  O39  O  O     0  -0.418  -4.5057   1.8916  -1.1849
 G4B  C42  C  CH2   0  -0.517  -7.0675   2.3766  -0.0909
 G4B  C43  C  CR6   0   0.114  -7.0889   3.6096  -0.9537
 G4B  C44  C  CR16  0  -0.292  -8.0841   3.7777  -1.9156
 G4B  C45  C  CR16  0  -0.324  -8.1374   4.9028  -2.7214
 G4B  C46  C  CR6   0   0.337  -7.1815   5.9056  -2.5750
 G4B  C47  C  CR16  0  -0.373  -6.1846   5.7593  -1.6153
 G4B  C48  C  CR16  0  -0.294  -6.1437   4.6203  -0.8231
 G4B  O49  O  OH1   0  -0.635  -7.2715   6.9858  -3.3790
 G4B  N50  N  NH1   0  -0.645  -7.1277  -0.1096  -0.1680
 G4B  C51  C  C     0   0.583  -6.3692  -0.6128   0.8193
 G4B  O52  O  O     0  -0.479  -5.3500  -0.0599   1.2012
 G4B  C53  C  CH1   0  -0.163  -6.8153  -1.9773   1.3572
 G4B  N55  N  NH1   0  -0.634  -6.0918  -2.9848   0.5936
 G4B  C56  C  C     0   0.521  -4.7686  -3.2726   0.6667
 G4B  O57  O  O     0  -0.465  -4.0666  -3.0198   1.6299
 G4B  C58  C  CH2   0  -0.565  -4.2179  -3.9044  -0.5973
 G4B  C59  C  CH2   0  -0.480  -4.2396  -2.8916  -1.7459
 G4B  C60  C  CH1   0  -0.253  -6.7067  -2.0731   2.8792
 G4B  C61  C  CH3   0  -0.666  -7.6509  -1.0529   3.5121
 G4B  C62  C  CH3   0  -0.657  -7.0429  -3.4786   3.3617
 G4B  H1   H  HCH3  0   0.226  15.3335  -4.6785  -1.6449
 G4B  H2   H  HCH3  0   0.216  15.0804  -3.0282  -2.2073
 G4B  H3   H  HCH3  0   0.215  15.6157  -3.3229  -0.5564
 G4B  H4   H  HCH2  0   0.210  12.8887  -4.1607  -1.6866
 G4B  H5   H  HCH2  0   0.210  13.4263  -4.4473  -0.0477
 G4B  H6   H  HCH2  0   0.207  13.6096  -1.9733   0.3176
 G4B  H7   H  HCH2  0   0.207  13.0536  -1.6974  -1.3186
 G4B  H8   H  HCH2  0   0.209  10.8962  -2.8658  -0.7703
 G4B  H9   H  HCH2  0   0.209  11.4572  -3.1122   0.8696
 G4B  H10  H  HCH2  0   0.214  11.6369  -0.6208   1.1651
 G4B  H11  H  HCH2  0   0.217  11.0325  -0.3958  -0.4625
 G4B  H12  H  HCH2  0   0.230   8.9102  -1.5891   0.1786
 G4B  H13  H  HCH2  0   0.233   9.5286  -1.7791   1.8037
 G4B  H14  H  H     0   0.233   9.6670   0.7600   2.0354
 G4B  H15  H  H     0   0.237   7.7317   1.8348   1.2855
 G4B  H16  H  HCH2  0   0.261   1.4937   1.4800   0.3248
 G4B  H17  H  HCH2  0   0.261   2.4727   1.8557  -1.0819
 G4B  H18  H  HCR6  0   0.246   4.5066   3.2055  -0.8865
 G4B  H19  H  HCR6  0   0.258   5.8701   4.7628   0.4327
 G4B  H20  H  HCR6  0   0.247   2.2864   2.1648   2.6148
 G4B  H21  H  HCH3  0   0.241  -1.2069  -3.4067   1.0860
 G4B  H22  H  HCH3  0   0.239  -0.1193  -4.7736   1.2533
 G4B  H23  H  HCH3  0   0.224   0.4535  -3.1595   1.6371
 G4B  H24  H  HCH1  0   0.280  -3.5576  -1.2953  -0.4463
 G4B  H25  H  HCH2  0   0.259  -3.0851   0.3441  -2.2813
 G4B  H26  H  HCH2  0   0.251  -3.7989  -0.7919  -3.4382
 G4B  H27  H  HCH1  0   0.308  -7.4004   1.0978  -1.7811
 G4B  H28  H  HCH2  0   0.268   6.8723   1.0111  -0.9435
 G4B  H29  H  HCH2  0   0.289   7.2571  -0.6365  -0.5089
 G4B  H30  H  HNH1  0   0.396   4.7579   0.4061  -1.3020
 G4B  H31  H  HCH1  0   0.289   3.1317  -0.1917   1.0854
 G4B  H32  H  HCR6  0   0.266   3.6226   3.7342   3.9364
 G4B  H33  H  HOH1  0   0.472   5.3607   5.2385   3.8846
 G4B  H34  H  HNH1  0   0.402   1.0918  -1.0573   0.6715
 G4B  H35  H  HCH1  0   0.294   0.5843  -2.1082  -2.0316
 G4B  H36  H  HCH1  0   0.235  -0.4073  -4.1108  -1.1433
 G4B  H37  H  HCH3  0   0.223   2.4201  -3.7738  -0.0432
 G4B  H38  H  HCH3  0   0.236   1.6243  -5.2899  -0.4526
 G4B  H39  H  HCH3  0   0.230   2.0147  -4.1304  -1.7230
 G4B  H40  H  HNH1  0   0.406  -1.7346  -2.6178  -2.3182
 G4B  H41  H  HCH2  0   0.264  -8.0488   2.2444   0.3719
 G4B  H42  H  HCH2  0   0.262  -6.3480   2.4844   0.7204
 G4B  H43  H  HCR6  0   0.250  -8.8457   3.0156  -2.0397
 G4B  H44  H  HCR6  0   0.260  -8.9213   5.0101  -3.4609
 G4B  H45  H  HCR6  0   0.267  -5.4337   6.5304  -1.4842
 G4B  H46  H  HCR6  0   0.247  -5.3564   4.5254  -0.0862
 G4B  H47  H  HOH1  0   0.473  -6.5680   7.6136  -3.1797
 G4B  H48  H  HNH1  0   0.412  -7.9565  -0.6003  -0.4615
 G4B  H49  H  HCH1  0   0.273  -7.8677  -2.1338   1.1000
 G4B  H50  H  HNH1  0   0.404  -6.5560  -3.2651  -0.2559
 G4B  H51  H  HCH2  0   0.264  -3.2029  -4.2500  -0.3998
 G4B  H52  H  HCH2  0   0.278  -4.8102  -4.7787  -0.8794
 G4B  H53  H  HCH2  0   0.251  -5.2694  -2.5999  -1.9574
 G4B  H54  H  HCH2  0   0.260  -3.8789  -3.3705  -2.6606
 G4B  H55  H  HCH1  0   0.243  -5.6868  -1.8313   3.1786
 G4B  H56  H  HCH3  0   0.239  -7.5980  -1.1112   4.5997
 G4B  H57  H  HCH3  0   0.233  -7.4040  -0.0275   3.2325
 G4B  H58  H  HCH3  0   0.220  -8.6876  -1.2393   3.2208
 G4B  H59  H  HCH3  0   0.236  -6.3576  -4.2254   2.9629
 G4B  H60  H  HCH3  0   0.231  -6.9861  -3.5279   4.4500
 G4B  H61  H  HCH3  0   0.214  -8.0571  -3.7643   3.0724
 G4B  O24  O  O     0  -0.483   2.7518  -1.0311  -1.9972
 G4B  O32  O  O     0  -0.474  -1.2580  -0.6192   0.0590
 G4B  C30  C  CH3   0  -0.684  -0.1729  -3.7282   0.9465

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
 G4B  C61  C60  single    1.527  0.020  1.527
 G4B  C60  C62  single    1.524  0.020  1.524
 G4B  C60  C53  single    1.529  0.020  1.529
 G4B  N55  C53  single    1.457  0.020  1.457
 G4B  N55  C56  single    1.356  0.020  1.356
 G4B  C53  C51  single    1.533  0.020  1.533
 G4B  O57  C56  double    1.218  0.020  1.218
 G4B  O52  C51  double    1.221  0.020  1.221
 G4B  C47  C48  aromatic  1.388  0.020  1.388
 G4B  C47  C46  aromatic  1.391  0.020  1.391
 G4B  C56  C58  single    1.517  0.020  1.517
 G4B  C51  N50  single    1.343  0.020  1.343
 G4B  O49  C46  single    1.350  0.020  1.350
 G4B  C48  C43  aromatic  1.390  0.020  1.390
 G4B  C46  C45  aromatic  1.393  0.020  1.393
 G4B  C58  C59  single    1.532  0.020  1.532
 G4B  N50  C40  single    1.447  0.020  1.447
 G4B  C43  C42  single    1.505  0.020  1.505
 G4B  C43  C44  aromatic  1.394  0.020  1.394
 G4B  C45  C44  aromatic  1.385  0.020  1.385
 G4B  C42  C40  single    1.532  0.020  1.532
 G4B  C59  C34  single    1.529  0.020  1.529
 G4B  C40  C38  single    1.528  0.020  1.528
 G4B  O37  C38  single    1.330  0.020  1.330
 G4B  O37  C36  single    1.430  0.020  1.430
 G4B  C38  O39  double    1.200  0.020  1.200
 G4B  C36  C34  single    1.529  0.020  1.529
 G4B  C34  N33  single    1.446  0.020  1.446
 G4B  N33  C31  single    1.344  0.020  1.344
 G4B  C2   C1   single    1.522  0.020  1.522
 G4B  C2   C3   single    1.524  0.020  1.524
 G4B  C4   C3   single    1.523  0.020  1.523
 G4B  C4   C5   single    1.523  0.020  1.523
 G4B  C31  C26  single    1.527  0.020  1.527
 G4B  C31  O32  double    1.219  0.020  1.219
 G4B  O24  C23  double    1.221  0.020  1.221
 G4B  C26  C28  single    1.545  0.020  1.545
 G4B  C26  N25  single    1.438  0.020  1.438
 G4B  C29  C28  single    1.524  0.020  1.524
 G4B  C23  N25  single    1.342  0.020  1.342
 G4B  C23  C13  single    1.525  0.020  1.525
 G4B  C6   C5   single    1.529  0.020  1.529
 G4B  C6   C7   single    1.496  0.020  1.496
 G4B  C28  C30  single    1.526  0.020  1.526
 G4B  C9   C10  single    1.519  0.020  1.519
 G4B  C9   C8   single    1.495  0.020  1.495
 G4B  N12  C10  single    1.348  0.020  1.348
 G4B  N12  C13  single    1.434  0.020  1.434
 G4B  C10  O11  double    1.219  0.020  1.219
 G4B  C13  C15  single    1.547  0.020  1.547
 G4B  C7   C8   double    1.331  0.020  1.331
 G4B  C15  C16  single    1.500  0.020  1.500
 G4B  C21  C16  aromatic  1.390  0.020  1.390
 G4B  C21  C20  aromatic  1.387  0.020  1.387
 G4B  C16  C17  aromatic  1.392  0.020  1.392
 G4B  C20  C19  aromatic  1.392  0.020  1.392
 G4B  C17  C18  aromatic  1.386  0.020  1.386
 G4B  C19  C18  aromatic  1.392  0.020  1.392
 G4B  C19  O22  single    1.350  0.020  1.350
 G4B  C1   H1   single    0.970  0.020  1.090
 G4B  C1   H2   single    0.970  0.020  1.090
 G4B  C1   H3   single    0.970  0.020  1.090
 G4B  C2   H4   single    0.970  0.020  1.090
 G4B  C2   H5   single    0.970  0.020  1.090
 G4B  C3   H6   single    0.970  0.020  1.090
 G4B  C3   H7   single    0.970  0.020  1.090
 G4B  C4   H8   single    0.970  0.020  1.090
 G4B  C4   H9   single    0.970  0.020  1.090
 G4B  C5   H10  single    0.970  0.020  1.090
 G4B  C5   H11  single    0.970  0.020  1.090
 G4B  C6   H12  single    0.970  0.020  1.090
 G4B  C6   H13  single    0.970  0.020  1.090
 G4B  C7   H14  single    0.930  0.020  1.080
 G4B  C8   H15  single    0.930  0.020  1.080
 G4B  C15  H16  single    0.970  0.020  1.090
 G4B  C15  H17  single    0.970  0.020  1.090
 G4B  C17  H18  single    0.930  0.020  1.080
 G4B  C18  H19  single    0.930  0.020  1.080
 G4B  C21  H20  single    0.930  0.020  1.080
 G4B  C30  H21  single    0.970  0.020  1.090
 G4B  C30  H22  single    0.970  0.020  1.090
 G4B  C30  H23  single    0.970  0.020  1.090
 G4B  C34  H24  single    0.970  0.020  1.090
 G4B  C36  H25  single    0.970  0.020  1.090
 G4B  C36  H26  single    0.970  0.020  1.090
 G4B  C40  H27  single    0.970  0.020  1.090
 G4B  C9   H28  single    0.970  0.020  1.090
 G4B  C9   H29  single    0.970  0.020  1.090
 G4B  N12  H30  single    0.860  0.020  1.020
 G4B  C13  H31  single    0.970  0.020  1.090
 G4B  C20  H32  single    0.930  0.020  1.080
 G4B  O22  H33  single    0.850  0.020  0.980
 G4B  N25  H34  single    0.860  0.020  1.020
 G4B  C26  H35  single    0.970  0.020  1.090
 G4B  C28  H36  single    0.970  0.020  1.090
 G4B  C29  H37  single    0.970  0.020  1.090
 G4B  C29  H38  single    0.970  0.020  1.090
 G4B  C29  H39  single    0.970  0.020  1.090
 G4B  N33  H40  single    0.860  0.020  1.020
 G4B  C42  H41  single    0.970  0.020  1.090
 G4B  C42  H42  single    0.970  0.020  1.090
 G4B  C44  H43  single    0.930  0.020  1.080
 G4B  C45  H44  single    0.930  0.020  1.080
 G4B  C47  H45  single    0.930  0.020  1.080
 G4B  C48  H46  single    0.930  0.020  1.080
 G4B  O49  H47  single    0.850  0.020  0.980
 G4B  N50  H48  single    0.860  0.020  1.020
 G4B  C53  H49  single    0.970  0.020  1.090
 G4B  N55  H50  single    0.890  0.020  1.040
 G4B  C58  H51  single    0.970  0.020  1.090
 G4B  C58  H52  single    0.970  0.020  1.090
 G4B  C59  H53  single    0.970  0.020  1.090
 G4B  C59  H54  single    0.970  0.020  1.090
 G4B  C60  H55  single    0.970  0.020  1.090
 G4B  C61  H56  single    0.970  0.020  1.090
 G4B  C61  H57  single    0.970  0.020  1.090
 G4B  C61  H58  single    0.970  0.020  1.090
 G4B  C62  H59  single    0.970  0.020  1.090
 G4B  C62  H60  single    0.970  0.020  1.090
 G4B  C62  H61  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
 G4B  H3   C1   H2   107.43  3.000
 G4B  H3   C1   H1   107.60  3.000
 G4B  H2   C1   H1   107.65  3.000
 G4B  H3   C1   C2   111.04  3.000
 G4B  H2   C1   C2   111.21  3.000
 G4B  H1   C1   C2   111.71  3.000
 G4B  H5   C2   H4   106.05  3.000
 G4B  H5   C2   C3   109.26  3.000
 G4B  H4   C2   C3   109.22  3.000
 G4B  H5   C2   C1   109.56  3.000
 G4B  H4   C2   C1   109.74  3.000
 G4B  C3   C2   C1   112.78  3.000
 G4B  H7   C3   H6   105.98  3.000
 G4B  H7   C3   C4   109.44  3.000
 G4B  H6   C3   C4   109.32  3.000
 G4B  H7   C3   C2   109.20  3.000
 G4B  H6   C3   C2   109.28  3.000
 G4B  C4   C3   C2   113.35  3.000
 G4B  H9   C4   H8   106.05  3.000
 G4B  H9   C4   C5   109.35  3.000
 G4B  H8   C4   C5   109.28  3.000
 G4B  H9   C4   C3   109.36  3.000
 G4B  H8   C4   C3   109.50  3.000
 G4B  C5   C4   C3   113.06  3.000
 G4B  H11  C5   H10  106.17  3.000
 G4B  H11  C5   C6   109.32  3.000
 G4B  H10  C5   C6   109.31  3.000
 G4B  H11  C5   C4   109.50  3.000
 G4B  H10  C5   C4   109.45  3.000
 G4B  C6   C5   C4   112.88  3.000
 G4B  H13  C6   H12  106.12  3.000
 G4B  H13  C6   C7   108.87  3.000
 G4B  H12  C6   C7   111.41  3.000
 G4B  H13  C6   C5   108.59  3.000
 G4B  H12  C6   C5   109.51  3.000
 G4B  C7   C6   C5   112.12  3.000
 G4B  H14  C7   C8   117.19  3.000
 G4B  H14  C7   C6   114.80  3.000
 G4B  C8   C7   C6   128.00  3.000
 G4B  H15  C8   C9   115.06  3.000
 G4B  H15  C8   C7   117.99  3.000
 G4B  C9   C8   C7   126.95  3.000
 G4B  H17  C15  H16  106.78  3.000
 G4B  H17  C15  C13  108.87  3.000
 G4B  H16  C15  C13  108.73  3.000
 G4B  H17  C15  C16  110.20  3.000
 G4B  H16  C15  C16  110.81  3.000
 G4B  C13  C15  C16  111.32  3.000
 G4B  C21  C16  C17  117.80  3.000
 G4B  C17  C16  C15  120.87  3.000
 G4B  C21  C16  C15  121.25  3.000
 G4B  H18  C17  C18  118.77  3.000
 G4B  H18  C17  C16  119.60  3.000
 G4B  C18  C17  C16  121.63  3.000
 G4B  H19  C18  C19  119.87  3.000
 G4B  H19  C18  C17  120.34  3.000
 G4B  C19  C18  C17  119.79  3.000
 G4B  O22  C19  C20  122.64  3.000
 G4B  O22  C19  C18  117.97  3.000
 G4B  C20  C19  C18  119.39  3.000
 G4B  H20  C21  C20  118.82  3.000
 G4B  H20  C21  C16  119.74  3.000
 G4B  C20  C21  C16  121.45  3.000
 G4B  N25  C23  O24  124.36  3.000
 G4B  N25  C23  C13  113.90  3.000
 G4B  O24  C23  C13  121.69  3.000
 G4B  N33  C31  O32  123.60  3.000
 G4B  O32  C31  C26  122.08  3.000
 G4B  N33  C31  C26  114.26  3.000
 G4B  H24  C34  C59  110.53  3.000
 G4B  H24  C34  N33  106.80  3.000
 G4B  C59  C34  N33  109.40  3.000
 G4B  H24  C34  C36  106.91  3.000
 G4B  N33  C34  C36  110.98  3.000
 G4B  C59  C34  C36  112.06  3.000
 G4B  H26  C36  H25  108.65  3.000
 G4B  H26  C36  O37  107.03  3.000
 G4B  H25  C36  O37  111.31  3.000
 G4B  H26  C36  C34  111.37  3.000
 G4B  H25  C36  C34  110.60  3.000
 G4B  O37  C36  C34  107.83  3.000
 G4B  O39  C38  O37  124.72  3.000
 G4B  O39  C38  C40  124.91  3.000
 G4B  O37  C38  C40  110.30  3.000
 G4B  H27  C40  N50  105.42  3.000
 G4B  H27  C40  C42  108.41  3.000
 G4B  N50  C40  C42  113.21  3.000
 G4B  H27  C40  C38  106.55  3.000
 G4B  C42  C40  C38  112.22  3.000
 G4B  N50  C40  C38  110.55  3.000
 G4B  H29  C9   H28  106.01  3.000
 G4B  H29  C9   C10  107.46  3.000
 G4B  H28  C9   C10  109.70  3.000
 G4B  H29  C9   C8   111.66  3.000
 G4B  H28  C9   C8   110.02  3.000
 G4B  C10  C9   C8   111.79  3.000
 G4B  N12  C10  O11  123.52  3.000
 G4B  O11  C10  C9   122.18  3.000
 G4B  N12  C10  C9   114.27  3.000
 G4B  H30  N12  C13  117.26  3.000
 G4B  H30  N12  C10  118.47  3.000
 G4B  C13  N12  C10  123.69  3.000
 G4B  H31  C13  N12  107.74  3.000
 G4B  H31  C13  C23  109.92  3.000
 G4B  N12  C13  C23  110.18  3.000
 G4B  H31  C13  C15  108.57  3.000
 G4B  N12  C13  C15  111.42  3.000
 G4B  C23  C13  C15  108.99  3.000
 G4B  H32  C20  C21  119.81  3.000
 G4B  H32  C20  C19  120.24  3.000
 G4B  C21  C20  C19  119.95  3.000
 G4B  H33  O22  C19  110.25  3.000
 G4B  H34  N25  C26  117.02  3.000
 G4B  H34  N25  C23  118.18  3.000
 G4B  C26  N25  C23  124.36  3.000
 G4B  H35  C26  C28  107.85  3.000
 G4B  H35  C26  N25  107.63  3.000
 G4B  C28  C26  N25  112.47  3.000
 G4B  H35  C26  C31  109.12  3.000
 G4B  N25  C26  C31  109.05  3.000
 G4B  C28  C26  C31  110.62  3.000
 G4B  H36  C28  C29  107.62  3.000
 G4B  H36  C28  C26  106.57  3.000
 G4B  C29  C28  C26  110.44  3.000
 G4B  H36  C28  C30  108.18  3.000
 G4B  C29  C28  C30  111.19  3.000
 G4B  C26  C28  C30  112.59  3.000
 G4B  H39  C29  H38  107.90  3.000
 G4B  H39  C29  H37  107.92  3.000
 G4B  H38  C29  H37  107.61  3.000
 G4B  H39  C29  C28  111.61  3.000
 G4B  H38  C29  C28  110.21  3.000
 G4B  H37  C29  C28  111.44  3.000
 G4B  H40  N33  C34  117.67  3.000
 G4B  H40  N33  C31  118.71  3.000
 G4B  C34  N33  C31  123.58  3.000
 G4B  C38  O37  C36  120.13  3.000
 G4B  H42  C42  H41  106.83  3.000
 G4B  H42  C42  C43  110.80  3.000
 G4B  H41  C42  C43  109.21  3.000
 G4B  H42  C42  C40  109.98  3.000
 G4B  H41  C42  C40  106.82  3.000
 G4B  C43  C42  C40  112.93  3.000
 G4B  C48  C43  C44  117.55  3.000
 G4B  C44  C43  C42  120.29  3.000
 G4B  C48  C43  C42  122.15  3.000
 G4B  H43  C44  C45  118.50  3.000
 G4B  H43  C44  C43  119.70  3.000
 G4B  C45  C44  C43  121.79  3.000
 G4B  H44  C45  C46  119.81  3.000
 G4B  H44  C45  C44  120.37  3.000
 G4B  C46  C45  C44  119.81  3.000
 G4B  O49  C46  C47  122.88  3.000
 G4B  O49  C46  C45  117.88  3.000
 G4B  C47  C46  C45  119.24  3.000
 G4B  H45  C47  C48  119.62  3.000
 G4B  H45  C47  C46  120.31  3.000
 G4B  C48  C47  C46  120.07  3.000
 G4B  H46  C48  C47  118.81  3.000
 G4B  H46  C48  C43  119.66  3.000
 G4B  C47  C48  C43  121.54  3.000
 G4B  H47  O49  C46  110.45  3.000
 G4B  H48  N50  C51  119.77  3.000
 G4B  H48  N50  C40  117.59  3.000
 G4B  C51  N50  C40  122.59  3.000
 G4B  C53  C51  O52  122.43  3.000
 G4B  O52  C51  N50  122.13  3.000
 G4B  C53  C51  N50  115.29  3.000
 G4B  H49  C53  C60  107.05  3.000
 G4B  H49  C53  N55  104.81  3.000
 G4B  C60  C53  N55  116.31  3.000
 G4B  H49  C53  C51  108.94  3.000
 G4B  N55  C53  C51  106.69  3.000
 G4B  C60  C53  C51  112.61  3.000
 G4B  H50  N55  C56  115.83  3.000
 G4B  H50  N55  C53  113.92  3.000
 G4B  C56  N55  C53  127.10  3.000
 G4B  C58  C56  O57  122.42  3.000
 G4B  C58  C56  N55  113.44  3.000
 G4B  O57  C56  N55  124.11  3.000
 G4B  H52  C58  H51  107.32  3.000
 G4B  H52  C58  C59  109.13  3.000
 G4B  H51  C58  C59  111.02  3.000
 G4B  H52  C58  C56  110.58  3.000
 G4B  H51  C58  C56  108.61  3.000
 G4B  C59  C58  C56  110.15  3.000
 G4B  H54  C59  H53  105.44  3.000
 G4B  H54  C59  C58  109.45  3.000
 G4B  H53  C59  C58  109.60  3.000
 G4B  H54  C59  C34  109.17  3.000
 G4B  H53  C59  C34  109.35  3.000
 G4B  C58  C59  C34  113.51  3.000
 G4B  H55  C60  C62  108.91  3.000
 G4B  H55  C60  C61  108.44  3.000
 G4B  C62  C60  C61  110.40  3.000
 G4B  H55  C60  C53  109.03  3.000
 G4B  C62  C60  C53  110.94  3.000
 G4B  C61  C60  C53  109.07  3.000
 G4B  H58  C61  H57  107.86  3.000
 G4B  H58  C61  H56  107.62  3.000
 G4B  H57  C61  H56  107.15  3.000
 G4B  H58  C61  C60  111.22  3.000
 G4B  H57  C61  C60  112.44  3.000
 G4B  H56  C61  C60  110.34  3.000
 G4B  H61  C62  H60  107.49  3.000
 G4B  H61  C62  H59  107.92  3.000
 G4B  H60  C62  H59  107.55  3.000
 G4B  H61  C62  C60  111.24  3.000
 G4B  H60  C62  C60  110.25  3.000
 G4B  H59  C62  C60  112.19  3.000
 G4B  H23  C30  H22  107.04  3.000
 G4B  H23  C30  H21  108.01  3.000
 G4B  H22  C30  H21  107.03  3.000
 G4B  H23  C30  C28  111.74  3.000
 G4B  H22  C30  C28  109.93  3.000
 G4B  H21  C30  C28  112.82  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
 G4B  CONST_01  C19  C20  C21  C16     0.00   0.0  0
 G4B  CONST_02  C19  C18  C17  C16     0.00   0.0  0
 G4B  CONST_03  C20  C21  C16  C17     0.00   0.0  0
 G4B  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 G4B  CONST_05  C21  C16  C17  C18     0.00   0.0  0
 G4B  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 G4B  CONST_07  C46  C47  C48  C43     0.00   0.0  0
 G4B  CONST_08  C46  C45  C44  C43     0.00   0.0  0
 G4B  CONST_09  C47  C48  C43  C44     0.00   0.0  0
 G4B  CONST_10  C47  C46  C45  C44     0.00   0.0  0
 G4B  CONST_11  C48  C47  C46  C45     0.00   0.0  0
 G4B  CONST_12  C48  C43  C44  C45     0.00   0.0  0
 G4B  CONST_13  C53  C51  N50  C40   180.00   0.0  0
 G4B  CONST_15  C20  C21  C16  C15   180.00   0.0  0
 G4B  CONST_16  C18  C17  C16  C15   180.00   0.0  0
 G4B  CONST_17  O22  C19  C18  C17   180.00   0.0  0
 G4B  CONST_18  O22  C19  C20  C21   180.00   0.0  0
 G4B  CONST_19  C47  C48  C43  C42   180.00   0.0  0
 G4B  CONST_20  C45  C44  C43  C42   180.00   0.0  0
 G4B  CONST_21  O49  C46  C45  C44   180.00   0.0  0
 G4B  CONST_22  O49  C46  C47  C48   180.00   0.0  0
 G4B  CONST_23  O52  C51  N50  C40     0.00   0.0  0
 G4B  CONST_25  H32  C20  C21  C16   180.00   0.0  0
 G4B  CONST_26  H19  C18  C17  C16   180.00   0.0  0
 G4B  CONST_27  H20  C21  C16  C17   180.00   0.0  0
 G4B  CONST_28  H18  C17  C18  C19   180.00   0.0  0
 G4B  CONST_29  H45  C47  C48  C43   180.00   0.0  0
 G4B  CONST_30  H44  C45  C44  C43   180.00   0.0  0
 G4B  CONST_31  H46  C48  C43  C44   180.00   0.0  0
 G4B  CONST_32  H43  C44  C45  C46   180.00   0.0  0
 G4B  CONST_33  H48  N50  C51  C53     0.00   0.0  0
 G4B  CONST_34  H50  N55  C56  C58     0.00   0.0  0
 G4B  CONST_35  C26  C31  N33  C34   180.00   0.0  0
 G4B  CONST_36  O32  C31  N33  C34     0.00   0.0  0
 G4B  CONST_37  C13  N12  C10  C9    180.00   0.0  0
 G4B  CONST_38  C13  N12  C10  O11     0.00   0.0  0
 G4B  CONST_39  C26  N25  C23  C13   180.00   0.0  0
 G4B  CONST_40  C26  N25  C23  O24     0.00   0.0  0
 G4B  CONST_41  H30  N12  C10  C9      0.00   0.0  0
 G4B  CONST_42  H34  N25  C23  C13     0.00   0.0  0
 G4B  CONST_43  H40  N33  C31  C26     0.00   0.0  0
 G4B  Var_01    C56  C58  C59  C34    60.06  30.0  1
 G4B  Var_02    C40  C38  O37  C36  -168.11  30.0  1
 G4B  Var_03    C59  C58  C56  N55    67.36  30.0  1
 G4B  Var_04    C48  C43  C42  C40  -114.08  30.0  2
 G4B  Var_05    H25  C36  O37  C38   -17.13  30.0  1
 G4B  Var_06    C13  C15  C16  C17    91.04  30.0  2
 G4B  Var_07    H56  C61  C60  C53   179.37  30.0  3
 G4B  Var_08    H59  C62  C60  C53    61.56  30.0  3
 G4B  Var_09    C9   C8   C7   C6     -0.01   0.0  2
 G4B  Var_10    C4   C3   C2   C1   -179.15  30.0  3
 G4B  Var_11    C5   C4   C3   C2   -178.99  30.0  1
 G4B  Var_12    C6   C5   C4   C3   -178.29  30.0  3
 G4B  Var_13    C7   C6   C5   C4    179.34  30.0  2
 G4B  Var_14    C8   C7   C6   C5    124.73  30.0  3
 G4B  Var_15    C10  C9   C8   C7    116.38  30.0  1
 G4B  Var_16    N12  C10  C9   C8    154.99  30.0  3
 G4B  Var_17    H1   C1   C2   C3   -179.90  30.0  3
 G4B  Var_18    H37  C29  C28  C30   -59.41  30.0  3
 G4B  Var_19    H21  C30  C28  C26    63.72  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
 G4B  chir_01  C34  C59  C36  N33  positiv
 G4B  chir_02  C40  N50  C38  C42  positiv
 G4B  chir_03  C13  C23  N12  C15  negativ
 G4B  chir_04  C26  N25  C31  C28  positiv
 G4B  chir_05  C53  C60  N55  C51  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G4B  plan-1  C15  0.020
 G4B  plan-1  C16  0.020
 G4B  plan-1  C17  0.020
 G4B  plan-1  C18  0.020
 G4B  plan-1  C19  0.020
 G4B  plan-1  C21  0.020
 G4B  plan-1  C20  0.020
 G4B  plan-1  O22  0.020
 G4B  plan-1  H18  0.020
 G4B  plan-1  H19  0.020
 G4B  plan-1  H20  0.020
 G4B  plan-1  H32  0.020
 G4B  plan-2  C38  0.020
 G4B  plan-2  C40  0.020
 G4B  plan-2  O37  0.020
 G4B  plan-2  O39  0.020
 G4B  plan-3  C6   0.020
 G4B  plan-3  C7   0.020
 G4B  plan-3  C8   0.020
 G4B  plan-3  C9   0.020
 G4B  plan-3  H14  0.020
 G4B  plan-3  H15  0.020
 G4B  plan-4  C42  0.020
 G4B  plan-4  C43  0.020
 G4B  plan-4  C44  0.020
 G4B  plan-4  C45  0.020
 G4B  plan-4  C46  0.020
 G4B  plan-4  C47  0.020
 G4B  plan-4  C48  0.020
 G4B  plan-4  O49  0.020
 G4B  plan-4  H43  0.020
 G4B  plan-4  H44  0.020
 G4B  plan-4  H45  0.020
 G4B  plan-4  H46  0.020
 G4B  plan-5  C23  0.020
 G4B  plan-5  C13  0.020
 G4B  plan-5  N25  0.020
 G4B  plan-5  C26  0.020
 G4B  plan-5  H34  0.020
 G4B  plan-5  O24  0.020
 G4B  plan-6  C31  0.020
 G4B  plan-6  C34  0.020
 G4B  plan-6  C26  0.020
 G4B  plan-6  N33  0.020
 G4B  plan-6  H40  0.020
 G4B  plan-6  O32  0.020
 G4B  plan-7  C9   0.020
 G4B  plan-7  C10  0.020
 G4B  plan-7  O11  0.020
 G4B  plan-7  N12  0.020
 G4B  plan-7  C13  0.020
 G4B  plan-7  H30  0.020
 G4B  plan-8  C40  0.020
 G4B  plan-8  N50  0.020
 G4B  plan-8  C51  0.020
 G4B  plan-8  O52  0.020
 G4B  plan-8  C53  0.020
 G4B  plan-8  H48  0.020
 G4B  plan-9  C53  0.020
 G4B  plan-9  N55  0.020
 G4B  plan-9  C56  0.020
 G4B  plan-9  O57  0.020
 G4B  plan-9  C58  0.020
 G4B  plan-9  H50  0.020

