# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 11:57:49 2020
#   Inital geometry file: a 307 line input string
#   Ligand name: (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1CN2CCN(CCOCCOCC(=O)NC(C(=O)N3CC(O)CC3C(=O)NCc4ccc(cc4)c5scnc5C)C(C)(C)C)CC2)C6=CN(C)C(=O)c7cnccc67
#
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
 GBW  GBW  (2~{S},4~{S})-1-[(2~{S})-2-[2-[2-[2-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxidanylidene-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  132  68  .  2021-08-10  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_GBW
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
 GBW  C10  C  CR16  0   0.005  -12.8222   2.2311  -0.4864
 GBW  C13  C  CR6   0   0.086  -10.7792   1.0853   0.2131
 GBW  C15  C  CR6   0   0.397   -9.3893  -0.3350  -1.1488
 GBW  C17  C  CH3   0  -0.437   -9.1396   0.0460  -3.4859
 GBW  C21  C  CH2   0  -0.334   -5.9784  -3.1536   0.6644
 GBW  C22  C  CH2   0  -0.290   -5.4320  -3.7950  -0.6046
 GBW  C24  C  CH2   0  -0.301   -5.4411  -1.6527  -1.6714
 GBW  C26  C  CH2   0  -0.293   -4.0962  -3.4663  -2.5495
 GBW  C02  C  CR6   0   0.565  -13.7315   4.2620   0.4209
 GBW  C03  C  CR66  0  -0.271  -12.5698   4.2834   1.3042
 GBW  C04  C  CR16  0  -0.053  -12.4227   5.3385   2.2110
 GBW  N05  N  N     0  -0.412  -11.3971   5.4658   3.0250
 GBW  C06  C  CR16  0  -0.056  -10.4426   4.5274   2.9596
 GBW  C07  C  CR16  0  -0.423  -10.4832   3.4444   2.1144
 GBW  C08  C  CR66  0   0.354  -11.5815   3.2866   1.2551
 GBW  C09  C  CR6   0  -0.092  -11.7374   2.2041   0.3237
 GBW  N11  N  NR6   0  -0.530  -13.7747   3.2055  -0.4605
 GBW  C12  C  CH3   0  -0.520  -14.9006   3.1430  -1.3825
 GBW  C14  C  CR16  0  -0.475  -10.2479   0.7589  -1.0280
 GBW  O16  O  O2    0  -0.468   -8.8540  -0.7080  -2.3261
 GBW  C18  C  CR6   0  -0.114   -9.0313  -1.1006  -0.0351
 GBW  C19  C  CH2   0  -0.337   -8.0932  -2.2737  -0.1367
 GBW  N20  N  NT    0  -0.400   -6.7778  -1.9664   0.4154
 GBW  N23  N  NT    0  -0.410   -4.6541  -2.8365  -1.3707
 GBW  C25  C  CH2   0  -0.324   -5.9998  -1.0425  -0.3910
 GBW  C27  C  CH2   0  -0.171   -3.1681  -2.5835  -3.3570
 GBW  O28  O  O2    0  -0.481   -2.1262  -2.1121  -2.5413
 GBW  C29  C  CH2   0  -0.168   -1.2545  -1.2491  -3.2230
 GBW  C65  C  CR6   0   0.396   -9.5702  -0.7423   1.2077
 GBW  O66  O  O2    0  -0.461   -9.2096  -1.5172   2.2453
 GBW  C67  C  CH3   0  -0.439   -9.7217  -1.2262   3.5294
 GBW  C68  C  CR16  0  -0.482  -10.4457   0.3334   1.3355
 GBW  H1   H  HCR6  0   0.311  -12.9933   1.4444  -1.2082
 GBW  H2   H  HCH3  0   0.260   -8.5902  -0.4232  -4.2982
 GBW  H3   H  HCH3  0   0.228  -10.2051   0.0356  -3.7296
 GBW  H4   H  HCH3  0   0.228   -8.8087   1.0833  -3.3919
 GBW  H5   H  HCH2  0   0.236   -6.5727  -3.8829   1.2193
 GBW  H6   H  HCH2  0   0.227   -5.1367  -2.8700   1.3053
 GBW  H7   H  HCH2  0   0.235   -4.7900  -4.6385  -0.3345
 GBW  H8   H  HCH2  0   0.190   -6.2629  -4.2146  -1.1995
 GBW  H9   H  HCH2  0   0.238   -4.8092  -0.9031  -2.1523
 GBW  H10  H  HCH2  0   0.194   -6.2576  -1.8722  -2.3804
 GBW  H11  H  HCH2  0   0.233   -3.5477  -4.3562  -2.2260
 GBW  H12  H  HCH2  0   0.193   -4.8818  -3.8239  -3.2392
 GBW  H13  H  HCR6  0   0.274  -13.1852   6.1074   2.2611
 GBW  H14  H  HCR6  0   0.274   -9.5971   4.6581   3.6249
 GBW  H15  H  HCR6  0   0.278   -9.6672   2.7363   2.1163
 GBW  H16  H  HCH3  0   0.263  -14.9216   4.0250  -2.0191
 GBW  H17  H  HCH3  0   0.260  -14.7940   2.2619  -2.0070
 GBW  H18  H  HCH3  0   0.263  -15.8407   3.0782  -0.8389
 GBW  H19  H  HCR6  0   0.274  -10.5034   1.3688  -1.8839
 GBW  H20  H  HCH2  0   0.242   -8.5013  -3.1035   0.4447
 GBW  H21  H  HCH2  0   0.230   -8.0543  -2.6279  -1.1720
 GBW  H24  H  HCH2  0   0.226   -5.1598  -0.6919   0.2179
 GBW  H25  H  HCH2  0   0.242   -6.5998  -0.1635  -0.6322
 GBW  H26  H  HCH2  0   0.216   -2.7779  -3.1786  -4.1954
 GBW  H27  H  HCH2  0   0.202   -3.7159  -1.7436  -3.8072
 GBW  H28  H  HCH2  0   0.204   -0.7658  -1.7583  -4.0664
 GBW  H29  H  HCH2  0   0.206   -1.7968  -0.3900  -3.6425
 GBW  H31  H  HCH3  0   0.261   -9.2954  -1.9640   4.2047
 GBW  H32  H  HCH3  0   0.227   -9.4303  -0.2292   3.8701
 GBW  H33  H  HCH3  0   0.228  -10.8111  -1.3057   3.5663
 GBW  H34  H  HCR6  0   0.280  -10.8950   0.5772   2.2886
 GBW  C1   C  CH2   0  -0.175   -0.2148  -0.7160  -2.2727
 GBW  O1   O  O2    0  -0.477    0.6268  -1.7627  -1.8492
 GBW  C2   C  CH2   0  -0.251    1.6194  -1.3188  -0.9811
 GBW  C3   C  C     0   0.499    2.5354  -2.4797  -0.6326
 GBW  N1   N  NH1   0  -0.637    3.4197  -2.1796   0.3367
 GBW  O2   O  O     0  -0.477    2.4694  -3.5585  -1.1928
 GBW  C4   C  CH1   0  -0.177    4.4823  -3.0595   0.7625
 GBW  C5   C  C     0   0.590    5.7878  -2.2783   0.6233
 GBW  C6   C  CT    0  -0.085    4.2581  -3.6063   2.2029
 GBW  C7   C  CH3   0  -0.644    2.9232  -4.3548   2.2252
 GBW  C8   C  CH3   0  -0.665    5.3741  -4.5890   2.5643
 GBW  C9   C  CH3   0  -0.649    4.2148  -2.4898   3.2469
 GBW  O3   O  O     0  -0.496    5.8482  -1.1131   1.0019
 GBW  N2   N  NT    0  -0.477    6.8540  -2.8816   0.0837
 GBW  C11  C  CH2   0  -0.309    6.9594  -4.2205  -0.4794
 GBW  C16  C  CH1   0  -0.001    8.4549  -4.5013  -0.3890
 GBW  C20  C  CH2   0  -0.501    9.0442  -3.1405  -0.7186
 GBW  C23  C  CH1   0  -0.172    8.1096  -2.1528  -0.0064
 GBW  O4   O  OH1   0  -0.664    8.8491  -4.8407   0.9200
 GBW  C28  C  C     0   0.567    7.9474  -0.8736  -0.8175
 GBW  N3   N  NH1   0  -0.633    8.6058   0.1856  -0.3271
 GBW  O5   O  O     0  -0.493    7.3281  -0.8630  -1.8690
 GBW  C30  C  CH2   0  -0.327    8.5968   1.4865  -0.9609
 GBW  C31  C  CR6   0   0.064    9.8261   2.2666  -0.5840
 GBW  C32  C  CR16  0  -0.265   11.0941   1.7944  -0.9158
 GBW  C33  C  CR16  0  -0.290   12.2293   2.5026  -0.5609
 GBW  C34  C  CR6   0   0.079   12.1268   3.7134   0.1289
 GBW  C35  C  CR16  0  -0.290   10.8573   4.1826   0.4636
 GBW  C36  C  CR16  0  -0.289    9.7239   3.4641   0.1133
 GBW  C41  C  CR5   0  -0.311   13.3270   4.4648   0.5014
 GBW  S1   S  S2    0   0.223   13.5152   5.1014   2.0954
 GBW  C38  C  CR15  0  -0.222   15.0376   5.7408   1.6421
 GBW  N4   N  N     0  -0.373   15.3820   5.5070   0.4189
 GBW  C40  C  CR5   0   0.324   14.4272   4.7871  -0.2477
 GBW  C37  C  CH3   0  -0.743   14.6452   4.4584  -1.6869
 GBW  H22  H  HCH2  0   0.212    0.3613   0.0615  -2.7929
 GBW  H23  H  HCH2  0   0.210   -0.7033  -0.2326  -1.4150
 GBW  H30  H  HCH2  0   0.241    2.2320  -0.5242  -1.4347
 GBW  H35  H  HCH2  0   0.237    1.1980  -0.8936  -0.0583
 GBW  H36  H  HNH1  0   0.401    3.4296  -1.2407   0.7060
 GBW  H37  H  HCH1  0   0.279    4.4709  -3.9123   0.0828
 GBW  H38  H  HCH3  0   0.228    2.8861  -5.1409   1.4686
 GBW  H39  H  HCH3  0   0.233    2.7782  -4.8239   3.2002
 GBW  H40  H  HCH3  0   0.231    2.0796  -3.6842   2.0575
 GBW  H41  H  HCH3  0   0.234    6.3668  -4.1360   2.5287
 GBW  H42  H  HCH3  0   0.243    5.2255  -4.9594   3.5799
 GBW  H43  H  HCH3  0   0.230    5.3733  -5.4597   1.9045
 GBW  H44  H  HCH3  0   0.224    3.4406  -1.7520   3.0282
 GBW  H45  H  HCH3  0   0.229    3.9792  -2.9184   4.2227
 GBW  H46  H  HCH3  0   0.234    5.1652  -1.9665   3.3398
 GBW  H47  H  HCH2  0   0.266    6.3718  -4.9524   0.0708
 GBW  H48  H  HCH2  0   0.261    6.6315  -4.2354  -1.5227
 GBW  H49  H  HCH1  0   0.247    8.7533  -5.2662  -1.1139
 GBW  H50  H  HCH2  0   0.276   10.0810  -3.0332  -0.4024
 GBW  H51  H  HCH2  0   0.265    9.0035  -2.9933  -1.7991
 GBW  H52  H  HCH1  0   0.280    8.4793  -1.9256   0.9980
 GBW  H53  H  HOH1  0   0.454    8.4462  -5.6825   1.1546
 GBW  H54  H  HNH1  0   0.402    8.9687   0.1308   0.6115
 GBW  H55  H  HCH2  0   0.265    8.5591   1.3402  -2.0411
 GBW  H56  H  HCH2  0   0.257    7.6999   2.0478  -0.6836
 GBW  H57  H  HCR6  0   0.257   11.1981   0.8572  -1.4496
 GBW  H58  H  HCR6  0   0.262   13.2045   2.1003  -0.8031
 GBW  H59  H  HCR6  0   0.258   10.7484   5.1209   0.9939
 GBW  H60  H  HCR6  0   0.261    8.7472   3.8468   0.3832
 GBW  H61  H  HCR5  0   0.302   15.6423   6.2946   2.3470
 GBW  H62  H  HCH3  0   0.254   15.3426   3.6266  -1.8029
 GBW  H63  H  HCH3  0   0.249   13.7171   4.1843  -2.1849
 GBW  H64  H  HCH3  0   0.257   15.0709   5.3151  -2.2088
 GBW  O01  O  O     0  -0.475  -14.6149   5.1065   0.4282

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
 GBW  N05  C06  aromatic  1.340  0.020  1.340
 GBW  N05  C04  aromatic  1.316  0.020  1.316
 GBW  C06  C07  aromatic  1.374  0.020  1.374
 GBW  C04  C03  aromatic  1.399  0.020  1.399
 GBW  C07  C08  aromatic  1.403  0.020  1.403
 GBW  C03  C08  aromatic  1.405  0.020  1.405
 GBW  C03  C02  single    1.460  0.020  1.460
 GBW  O01  C02  double    1.222  0.020  1.222
 GBW  C08  C09  single    1.436  0.020  1.436
 GBW  C02  N11  single    1.377  0.020  1.377
 GBW  C67  O66  single    1.413  0.020  1.413
 GBW  C09  C13  single    1.477  0.020  1.477
 GBW  C09  C10  double    1.354  0.020  1.354
 GBW  N11  C10  single    1.363  0.020  1.363
 GBW  N11  C12  single    1.457  0.020  1.457
 GBW  C68  C13  aromatic  1.392  0.020  1.392
 GBW  C68  C65  aromatic  1.393  0.020  1.393
 GBW  C13  C14  aromatic  1.389  0.020  1.389
 GBW  O66  C65  single    1.344  0.020  1.344
 GBW  C65  C18  aromatic  1.401  0.020  1.401
 GBW  C14  C15  aromatic  1.396  0.020  1.396
 GBW  C18  C15  aromatic  1.398  0.020  1.398
 GBW  C18  C19  single    1.505  0.020  1.505
 GBW  C15  O16  single    1.346  0.020  1.346
 GBW  C19  N20  single    1.459  0.020  1.459
 GBW  C21  N20  single    1.453  0.020  1.453
 GBW  C21  C22  single    1.523  0.020  1.523
 GBW  O16  C17  single    1.413  0.020  1.413
 GBW  N20  C25  single    1.452  0.020  1.452
 GBW  C22  N23  single    1.453  0.020  1.453
 GBW  C25  C24  single    1.525  0.020  1.525
 GBW  N23  C24  single    1.453  0.020  1.453
 GBW  N23  C26  single    1.448  0.020  1.448
 GBW  O28  C27  single    1.405  0.020  1.405
 GBW  O28  C29  single    1.403  0.020  1.403
 GBW  C27  C26  single    1.514  0.020  1.514
 GBW  C10  H1   single    0.930  0.020  1.080
 GBW  C17  H2   single    0.970  0.020  1.090
 GBW  C17  H3   single    0.970  0.020  1.090
 GBW  C17  H4   single    0.970  0.020  1.090
 GBW  C21  H5   single    0.970  0.020  1.090
 GBW  C21  H6   single    0.970  0.020  1.090
 GBW  C22  H7   single    0.970  0.020  1.090
 GBW  C22  H8   single    0.970  0.020  1.090
 GBW  C24  H9   single    0.970  0.020  1.090
 GBW  C24  H10  single    0.970  0.020  1.090
 GBW  C26  H11  single    0.970  0.020  1.090
 GBW  C26  H12  single    0.970  0.020  1.090
 GBW  C04  H13  single    0.930  0.020  1.080
 GBW  C06  H14  single    0.930  0.020  1.080
 GBW  C07  H15  single    0.930  0.020  1.080
 GBW  C12  H16  single    0.970  0.020  1.090
 GBW  C12  H17  single    0.970  0.020  1.090
 GBW  C12  H18  single    0.970  0.020  1.090
 GBW  C14  H19  single    0.930  0.020  1.080
 GBW  C19  H20  single    0.970  0.020  1.090
 GBW  C19  H21  single    0.970  0.020  1.090
 GBW  C25  H24  single    0.970  0.020  1.090
 GBW  C25  H25  single    0.970  0.020  1.090
 GBW  C27  H26  single    0.970  0.020  1.090
 GBW  C27  H27  single    0.970  0.020  1.090
 GBW  C29  H28  single    0.970  0.020  1.090
 GBW  C29  H29  single    0.970  0.020  1.090
 GBW  C67  H31  single    0.970  0.020  1.090
 GBW  C67  H32  single    0.970  0.020  1.090
 GBW  C67  H33  single    0.970  0.020  1.090
 GBW  C68  H34  single    0.930  0.020  1.080
 GBW  C29  C1   single    1.506  0.020  1.506
 GBW  C1   O1   single    1.408  0.020  1.408
 GBW  O1   C2   single    1.391  0.020  1.391
 GBW  C2   C3   single    1.519  0.020  1.519
 GBW  C3   N1   single    1.346  0.020  1.346
 GBW  C3   O2   double    1.217  0.020  1.217
 GBW  N1   C4   single    1.444  0.020  1.444
 GBW  C4   C5   single    1.528  0.020  1.528
 GBW  C4   C6   single    1.557  0.020  1.557
 GBW  C6   C7   single    1.531  0.020  1.531
 GBW  C6   C8   single    1.530  0.020  1.530
 GBW  C6   C9   single    1.529  0.020  1.529
 GBW  C5   O3   double    1.227  0.020  1.227
 GBW  C5   N2   single    1.339  0.020  1.339
 GBW  N2   C11  single    1.456  0.020  1.456
 GBW  C11  C16  single    1.524  0.020  1.524
 GBW  C16  C20  single    1.519  0.020  1.519
 GBW  C20  C23  single    1.535  0.020  1.535
 GBW  C23  N2   single    1.455  0.020  1.455
 GBW  C16  O4   single    1.409  0.020  1.409
 GBW  C23  C28  single    1.523  0.020  1.523
 GBW  C28  N3   single    1.340  0.020  1.340
 GBW  C28  O5   double    1.220  0.020  1.220
 GBW  N3   C30  single    1.447  0.020  1.447
 GBW  C30  C31  single    1.504  0.020  1.504
 GBW  C31  C32  aromatic  1.393  0.020  1.393
 GBW  C32  C33  aromatic  1.384  0.020  1.384
 GBW  C33  C34  aromatic  1.397  0.020  1.397
 GBW  C34  C35  aromatic  1.394  0.020  1.394
 GBW  C35  C36  aromatic  1.387  0.020  1.387
 GBW  C36  C31  aromatic  1.390  0.020  1.390
 GBW  C34  C41  single    1.464  0.020  1.464
 GBW  C41  S1   aromatic  1.727  0.020  1.727
 GBW  S1   C38  aromatic  1.712  0.020  1.712
 GBW  C38  N4   aromatic  1.292  0.020  1.292
 GBW  N4   C40  aromatic  1.369  0.020  1.369
 GBW  C40  C41  aromatic  1.370  0.020  1.370
 GBW  C40  C37  single    1.492  0.020  1.492
 GBW  C1   H22  single    0.970  0.020  1.090
 GBW  C1   H23  single    0.970  0.020  1.090
 GBW  C2   H30  single    0.970  0.020  1.090
 GBW  C2   H35  single    0.970  0.020  1.090
 GBW  N1   H36  single    0.860  0.020  1.020
 GBW  C4   H37  single    0.970  0.020  1.090
 GBW  C7   H38  single    0.970  0.020  1.090
 GBW  C7   H39  single    0.970  0.020  1.090
 GBW  C7   H40  single    0.970  0.020  1.090
 GBW  C8   H41  single    0.970  0.020  1.090
 GBW  C8   H42  single    0.970  0.020  1.090
 GBW  C8   H43  single    0.970  0.020  1.090
 GBW  C9   H44  single    0.970  0.020  1.090
 GBW  C9   H45  single    0.970  0.020  1.090
 GBW  C9   H46  single    0.970  0.020  1.090
 GBW  C11  H47  single    0.970  0.020  1.090
 GBW  C11  H48  single    0.970  0.020  1.090
 GBW  C16  H49  single    0.970  0.020  1.090
 GBW  C20  H50  single    0.970  0.020  1.090
 GBW  C20  H51  single    0.970  0.020  1.090
 GBW  C23  H52  single    0.970  0.020  1.090
 GBW  O4   H53  single    0.850  0.020  0.980
 GBW  N3   H54  single    0.860  0.020  1.020
 GBW  C30  H55  single    0.970  0.020  1.090
 GBW  C30  H56  single    0.970  0.020  1.090
 GBW  C32  H57  single    0.930  0.020  1.080
 GBW  C33  H58  single    0.930  0.020  1.080
 GBW  C35  H59  single    0.930  0.020  1.080
 GBW  C36  H60  single    0.930  0.020  1.080
 GBW  C38  H61  single    0.930  0.020  1.080
 GBW  C37  H62  single    0.970  0.020  1.090
 GBW  C37  H63  single    0.970  0.020  1.090
 GBW  C37  H64  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
 GBW  H1   C10  N11  114.98  3.000
 GBW  H1   C10  C09  120.77  3.000
 GBW  N11  C10  C09  124.25  3.000
 GBW  C68  C13  C14  120.14  3.000
 GBW  C14  C13  C09  119.54  3.000
 GBW  C68  C13  C09  120.29  3.000
 GBW  C18  C15  O16  116.31  3.000
 GBW  O16  C15  C14  122.51  3.000
 GBW  C18  C15  C14  121.18  3.000
 GBW  H4   C17  H3   108.86  3.000
 GBW  H4   C17  H2   108.72  3.000
 GBW  H3   C17  H2   108.78  3.000
 GBW  H4   C17  O16  112.01  3.000
 GBW  H3   C17  O16  112.03  3.000
 GBW  H2   C17  O16  106.32  3.000
 GBW  H6   C21  H5   107.08  3.000
 GBW  H6   C21  N20  108.16  3.000
 GBW  H5   C21  N20  109.47  3.000
 GBW  H6   C21  C22  108.71  3.000
 GBW  H5   C21  C22  109.71  3.000
 GBW  N20  C21  C22  113.50  3.000
 GBW  H8   C22  H7   106.35  3.000
 GBW  H8   C22  N23  111.67  3.000
 GBW  H7   C22  N23  108.95  3.000
 GBW  H8   C22  C21  109.80  3.000
 GBW  H7   C22  C21  109.24  3.000
 GBW  N23  C22  C21  110.71  3.000
 GBW  H10  C24  H9   106.37  3.000
 GBW  H10  C24  C25  110.37  3.000
 GBW  H9   C24  C25  107.89  3.000
 GBW  H10  C24  N23  111.82  3.000
 GBW  H9   C24  N23  109.70  3.000
 GBW  C25  C24  N23  110.54  3.000
 GBW  H12  C26  H11  106.12  3.000
 GBW  H12  C26  C27  106.95  3.000
 GBW  H11  C26  C27  108.94  3.000
 GBW  H12  C26  N23  112.02  3.000
 GBW  H11  C26  N23  107.83  3.000
 GBW  C27  C26  N23  114.62  3.000
 GBW  N11  C02  C03  115.07  3.000
 GBW  N11  C02  O01  120.76  3.000
 GBW  C03  C02  O01  124.17  3.000
 GBW  C08  C03  C04  118.94  3.000
 GBW  C08  C03  C02  121.91  3.000
 GBW  C04  C03  C02  119.14  3.000
 GBW  H13  C04  N05  116.82  3.000
 GBW  H13  C04  C03  119.40  3.000
 GBW  N05  C04  C03  123.78  3.000
 GBW  C06  N05  C04  117.21  3.000
 GBW  H14  C06  C07  119.71  3.000
 GBW  H14  C06  N05  116.18  3.000
 GBW  C07  C06  N05  124.11  3.000
 GBW  H15  C07  C08  121.22  3.000
 GBW  H15  C07  C06  119.54  3.000
 GBW  C08  C07  C06  119.23  3.000
 GBW  C09  C08  C07  124.52  3.000
 GBW  C09  C08  C03  118.76  3.000
 GBW  C07  C08  C03  116.71  3.000
 GBW  C08  C09  C13  123.29  3.000
 GBW  C13  C09  C10  119.34  3.000
 GBW  C08  C09  C10  117.37  3.000
 GBW  C12  N11  C02  117.55  3.000
 GBW  C12  N11  C10  119.84  3.000
 GBW  C02  N11  C10  122.61  3.000
 GBW  H18  C12  H17  108.91  3.000
 GBW  H18  C12  H16  108.91  3.000
 GBW  H17  C12  H16  108.87  3.000
 GBW  H18  C12  N11  110.74  3.000
 GBW  H17  C12  N11  108.85  3.000
 GBW  H16  C12  N11  110.52  3.000
 GBW  H19  C14  C15  121.25  3.000
 GBW  H19  C14  C13  118.96  3.000
 GBW  C15  C14  C13  119.79  3.000
 GBW  C17  O16  C15  119.33  3.000
 GBW  C65  C18  C19  119.92  3.000
 GBW  C19  C18  C15  122.17  3.000
 GBW  C65  C18  C15  117.91  3.000
 GBW  H21  C19  H20  105.71  3.000
 GBW  H21  C19  N20  113.19  3.000
 GBW  H20  C19  N20  107.18  3.000
 GBW  H21  C19  C18  109.76  3.000
 GBW  H20  C19  C18  108.86  3.000
 GBW  N20  C19  C18  111.84  3.000
 GBW  C25  N20  C19  114.00  3.000
 GBW  C25  N20  C21  108.68  3.000
 GBW  C19  N20  C21  112.88  3.000
 GBW  C26  N23  C24  113.24  3.000
 GBW  C26  N23  C22  110.40  3.000
 GBW  C24  N23  C22  110.90  3.000
 GBW  H25  C25  H24  106.67  3.000
 GBW  H25  C25  N20  109.92  3.000
 GBW  H24  C25  N20  107.81  3.000
 GBW  H25  C25  C24  109.77  3.000
 GBW  H24  C25  C24  108.30  3.000
 GBW  N20  C25  C24  114.08  3.000
 GBW  H27  C27  H26  106.15  3.000
 GBW  H27  C27  O28  110.55  3.000
 GBW  H26  C27  O28  111.17  3.000
 GBW  H27  C27  C26  111.00  3.000
 GBW  H26  C27  C26  107.97  3.000
 GBW  O28  C27  C26  109.91  3.000
 GBW  C29  O28  C27  112.64  3.000
 GBW  C1   C29  H29  107.74  3.000
 GBW  C1   C29  H28  109.94  3.000
 GBW  H29  C29  H28  106.76  3.000
 GBW  C1   C29  O28  109.88  3.000
 GBW  H29  C29  O28  111.08  3.000
 GBW  H28  C29  O28  111.34  3.000
 GBW  C68  C65  O66  122.89  3.000
 GBW  O66  C65  C18  115.72  3.000
 GBW  C68  C65  C18  121.37  3.000
 GBW  C67  O66  C65  119.05  3.000
 GBW  H33  C67  H32  108.75  3.000
 GBW  H33  C67  H31  108.69  3.000
 GBW  H32  C67  H31  108.72  3.000
 GBW  H33  C67  O66  112.15  3.000
 GBW  H32  C67  O66  112.00  3.000
 GBW  H31  C67  O66  106.42  3.000
 GBW  H34  C68  C65  121.07  3.000
 GBW  H34  C68  C13  119.30  3.000
 GBW  C65  C68  C13  119.60  3.000
 GBW  H23  C1   H22  106.93  3.000
 GBW  H23  C1   O1   110.97  3.000
 GBW  H22  C1   O1   110.80  3.000
 GBW  H23  C1   C29  109.95  3.000
 GBW  H22  C1   C29  108.28  3.000
 GBW  O1   C1   C29  109.83  3.000
 GBW  C2   O1   C1   112.13  3.000
 GBW  H35  C2   H30  106.25  3.000
 GBW  H35  C2   C3   109.50  3.000
 GBW  H30  C2   C3   108.09  3.000
 GBW  H35  C2   O1   111.93  3.000
 GBW  H30  C2   O1   111.73  3.000
 GBW  C3   C2   O1   109.23  3.000
 GBW  O2   C3   N1   124.38  3.000
 GBW  O2   C3   C2   122.61  3.000
 GBW  N1   C3   C2   113.01  3.000
 GBW  H36  N1   C4   116.87  3.000
 GBW  H36  N1   C3   118.53  3.000
 GBW  C4   N1   C3   124.06  3.000
 GBW  H37  C4   C6   107.49  3.000
 GBW  H37  C4   C5   110.61  3.000
 GBW  C6   C4   C5   112.76  3.000
 GBW  H37  C4   N1   106.56  3.000
 GBW  C6   C4   N1   112.39  3.000
 GBW  C5   C4   N1   106.88  3.000
 GBW  N2   C5   O3   120.89  3.000
 GBW  N2   C5   C4   119.14  3.000
 GBW  O3   C5   C4   119.98  3.000
 GBW  C9   C6   C8   109.17  3.000
 GBW  C9   C6   C7   108.81  3.000
 GBW  C8   C6   C7   108.57  3.000
 GBW  C9   C6   C4   112.29  3.000
 GBW  C8   C6   C4   109.82  3.000
 GBW  C7   C6   C4   108.11  3.000
 GBW  H40  C7   H39  107.39  3.000
 GBW  H40  C7   H38  108.05  3.000
 GBW  H39  C7   H38  107.76  3.000
 GBW  H40  C7   C6   111.82  3.000
 GBW  H39  C7   C6   109.82  3.000
 GBW  H38  C7   C6   111.82  3.000
 GBW  H43  C8   H42  106.95  3.000
 GBW  H43  C8   H41  108.16  3.000
 GBW  H42  C8   H41  107.16  3.000
 GBW  H43  C8   C6   111.63  3.000
 GBW  H42  C8   C6   109.79  3.000
 GBW  H41  C8   C6   112.89  3.000
 GBW  H46  C9   H45  107.51  3.000
 GBW  H46  C9   H44  108.14  3.000
 GBW  H45  C9   H44  106.94  3.000
 GBW  H46  C9   C6   112.61  3.000
 GBW  H45  C9   C6   109.26  3.000
 GBW  H44  C9   C6   112.14  3.000
 GBW  C23  N2   C11  111.98  3.000
 GBW  C23  N2   C5   119.12  3.000
 GBW  C11  N2   C5   128.89  3.000
 GBW  H48  C11  H47  108.14  3.000
 GBW  H48  C11  C16  110.38  3.000
 GBW  H47  C11  C16  112.09  3.000
 GBW  H48  C11  N2   111.08  3.000
 GBW  H47  C11  N2   112.57  3.000
 GBW  C16  C11  N2   102.56  3.000
 GBW  H49  C16  O4   111.75  3.000
 GBW  H49  C16  C20  112.10  3.000
 GBW  O4   C16  C20  107.99  3.000
 GBW  H49  C16  C11  110.90  3.000
 GBW  O4   C16  C11  111.97  3.000
 GBW  C20  C16  C11  101.70  3.000
 GBW  H51  C20  H50  108.04  3.000
 GBW  H51  C20  C23  110.48  3.000
 GBW  H50  C20  C23  112.43  3.000
 GBW  H51  C20  C16  108.73  3.000
 GBW  H50  C20  C16  113.24  3.000
 GBW  C23  C20  C16  103.86  3.000
 GBW  H52  C23  C28  110.51  3.000
 GBW  H52  C23  C20  110.72  3.000
 GBW  C28  C23  C20  110.99  3.000
 GBW  H52  C23  N2   109.80  3.000
 GBW  C28  C23  N2   111.21  3.000
 GBW  C20  C23  N2   103.41  3.000
 GBW  H53  O4   C16  108.68  3.000
 GBW  O5   C28  N3   123.90  3.000
 GBW  O5   C28  C23  121.34  3.000
 GBW  N3   C28  C23  114.61  3.000
 GBW  H54  N3   C30  117.32  3.000
 GBW  H54  N3   C28  118.35  3.000
 GBW  C30  N3   C28  123.17  3.000
 GBW  H56  C30  H55  106.95  3.000
 GBW  H56  C30  C31  109.92  3.000
 GBW  H55  C30  C31  110.25  3.000
 GBW  H56  C30  N3   110.81  3.000
 GBW  H55  C30  N3   108.26  3.000
 GBW  C31  C30  N3   110.58  3.000
 GBW  C36  C31  C32  118.59  3.000
 GBW  C36  C31  C30  120.84  3.000
 GBW  C32  C31  C30  120.57  3.000
 GBW  H57  C32  C33  119.35  3.000
 GBW  H57  C32  C31  119.86  3.000
 GBW  C33  C32  C31  120.80  3.000
 GBW  H58  C33  C34  119.91  3.000
 GBW  H58  C33  C32  119.43  3.000
 GBW  C34  C33  C32  120.64  3.000
 GBW  C41  C34  C35  120.84  3.000
 GBW  C41  C34  C33  120.67  3.000
 GBW  C35  C34  C33  118.49  3.000
 GBW  H59  C35  C36  119.35  3.000
 GBW  H59  C35  C34  120.04  3.000
 GBW  C36  C35  C34  120.61  3.000
 GBW  H60  C36  C35  119.40  3.000
 GBW  H60  C36  C31  119.72  3.000
 GBW  C35  C36  C31  120.87  3.000
 GBW  C40  C41  S1   109.31  3.000
 GBW  C40  C41  C34  129.80  3.000
 GBW  S1   C41  C34  120.89  3.000
 GBW  C38  S1   C41   89.44  3.000
 GBW  H61  C38  N4   124.11  3.000
 GBW  H61  C38  S1   121.06  3.000
 GBW  N4   C38  S1   114.84  3.000
 GBW  C40  N4   C38  111.73  3.000
 GBW  C37  C40  N4   118.92  3.000
 GBW  C37  C40  C41  126.37  3.000
 GBW  N4   C40  C41  114.69  3.000
 GBW  H64  C37  H63  108.18  3.000
 GBW  H64  C37  H62  107.37  3.000
 GBW  H63  C37  H62  107.71  3.000
 GBW  H64  C37  C40  110.23  3.000
 GBW  H63  C37  C40  111.85  3.000
 GBW  H62  C37  C40  111.32  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
 GBW  CONST_01  C18  C65  C68  C13     0.00   0.0  0
 GBW  CONST_02  C18  C15  C14  C13     0.00   0.0  0
 GBW  CONST_03  C68  C13  C14  C15     0.00   0.0  0
 GBW  CONST_04  C68  C65  C18  C15     0.00   0.0  0
 GBW  CONST_05  C06  N05  C04  C03     0.00   0.0  0
 GBW  CONST_06  C06  C07  C08  C03     0.00   0.0  0
 GBW  CONST_07  C07  C06  N05  C04     0.00   0.0  0
 GBW  CONST_08  C07  C08  C03  C04     0.00   0.0  0
 GBW  CONST_09  C08  C07  C06  N05     0.00   0.0  0
 GBW  CONST_10  C08  C03  C04  N05     0.00   0.0  0
 GBW  CONST_11  C65  C68  C13  C14     0.00   0.0  0
 GBW  CONST_12  C65  C18  C15  C14     0.00   0.0  0
 GBW  CONST_13  C34  C33  C32  C31     0.00   0.0  0
 GBW  CONST_14  C34  C35  C36  C31     0.00   0.0  0
 GBW  CONST_15  C35  C36  C31  C32     0.00   0.0  0
 GBW  CONST_16  C35  C34  C33  C32     0.00   0.0  0
 GBW  CONST_17  C41  C34  C33  C32   180.00   0.0  0
 GBW  CONST_18  C36  C31  C32  C33     0.00   0.0  0
 GBW  CONST_19  C36  C35  C34  C33     0.00   0.0  0
 GBW  CONST_22  C38  S1   C41  C34   180.00   0.0  0
 GBW  CONST_23  N4   C40  C41  C34   180.00   0.0  0
 GBW  CONST_26  C41  C34  C35  C36   180.00   0.0  0
 GBW  CONST_27  N4   C38  S1   C41     0.00   0.0  0
 GBW  CONST_28  C38  N4   C40  C41     0.00   0.0  0
 GBW  CONST_29  N4   C40  C41  S1      0.00   0.0  0
 GBW  CONST_30  C40  N4   C38  S1      0.00   0.0  0
 GBW  CONST_31  C40  C41  S1   C38     0.00   0.0  0
 GBW  CONST_32  C09  C13  C14  C15   180.00   0.0  0
 GBW  CONST_33  C65  C68  C13  C09   180.00   0.0  0
 GBW  CONST_34  C03  C02  N11  C10     0.00   0.0  0
 GBW  CONST_35  O66  C65  C68  C13   180.00   0.0  0
 GBW  CONST_36  O16  C15  C14  C13   180.00   0.0  0
 GBW  CONST_37  O66  C65  C18  C15   180.00   0.0  0
 GBW  CONST_38  C19  C18  C15  C14   180.00   0.0  0
 GBW  CONST_39  C65  C18  C15  O16   180.00   0.0  0
 GBW  CONST_40  C68  C65  C18  C19   180.00   0.0  0
 GBW  CONST_41  C33  C32  C31  C30   180.00   0.0  0
 GBW  CONST_42  C35  C36  C31  C30   180.00   0.0  0
 GBW  CONST_43  C37  C40  C41  C34     0.00   0.0  0
 GBW  CONST_44  C37  C40  C41  S1    180.00   0.0  0
 GBW  CONST_45  C37  C40  N4   C38   180.00   0.0  0
 GBW  CONST_46  O01  C02  N11  C10   180.00   0.0  0
 GBW  CONST_47  C12  N11  C02  C03   180.00   0.0  0
 GBW  CONST_48  H13  C04  C03  C02     0.00   0.0  0
 GBW  CONST_49  H15  C07  C08  C03   180.00   0.0  0
 GBW  CONST_50  H14  C06  N05  C04   180.00   0.0  0
 GBW  CONST_51  H34  C68  C13  C09     0.00   0.0  0
 GBW  CONST_52  H19  C14  C13  C09     0.00   0.0  0
 GBW  CONST_53  H58  C33  C32  C31   180.00   0.0  0
 GBW  CONST_54  H59  C35  C36  C31   180.00   0.0  0
 GBW  CONST_55  H60  C36  C31  C32   180.00   0.0  0
 GBW  CONST_56  H57  C32  C33  C34   180.00   0.0  0
 GBW  CONST_57  H61  C38  S1   C41   180.00   0.0  0
 GBW  CONST_58  C11  N2   C5   C4      0.00   0.0  0
 GBW  CONST_59  C23  N2   C5   C4    180.00   0.0  0
 GBW  CONST_60  C11  N2   C5   O3    180.00   0.0  0
 GBW  CONST_61  C23  N2   C5   O3      0.00   0.0  0
 GBW  CONST_62  C12  N11  C02  O01     0.00   0.0  0
 GBW  CONST_63  C30  N3   C28  C23   180.00   0.0  0
 GBW  CONST_64  H54  N3   C28  C23     0.00   0.0  0
 GBW  CONST_65  C4   N1   C3   C2    180.00   0.0  0
 GBW  CONST_66  C4   N1   C3   O2      0.00   0.0  0
 GBW  CONST_67  C30  N3   C28  O5      0.00   0.0  0
 GBW  CONST_68  H36  N1   C3   C2      0.00   0.0  0
 GBW  Var_01    C68  C13  C09  C10  -125.60  30.0  2
 GBW  Var_02    C24  C25  N20  C21    53.42  30.0  1
 GBW  Var_03    C24  N23  C22  C21   -55.81  30.0  1
 GBW  Var_04    C25  N20  C21  C22   -53.69  30.0  1
 GBW  Var_05    C25  C24  N23  C22    55.13  30.0  1
 GBW  Var_06    N23  C22  C21  N20    56.31  30.0  1
 GBW  Var_07    N23  C24  C25  N20   -55.34  30.0  1
 GBW  Var_08    C23  N2   C11  C16    23.15  30.0  1
 GBW  Var_09    N20  C19  C18  C15   106.17  30.0  2
 GBW  Var_10    C18  C19  N20  C21   164.34  30.0  1
 GBW  Var_11    C14  C15  O16  C17     1.49  30.0  3
 GBW  Var_12    C27  C26  N23  C22  -174.99  30.0  3
 GBW  Var_13    C68  C65  O66  C67    -0.85  30.0  2
 GBW  Var_14    C32  C31  C30  N3     61.50  30.0  2
 GBW  Var_15    H16  C12  N11  C10  -120.12  30.0  3
 GBW  Var_16    H62  C37  C40  C41  -103.60  30.0  2
 GBW  Var_17    O28  C27  C26  N23    56.26  30.0  1
 GBW  Var_18    C31  C30  N3   C28  -155.13  30.0  3
 GBW  Var_19    H2   C17  O16  C15   178.84  30.0  3
 GBW  Var_20    H31  C67  O66  C65  -179.46  30.0  3
 GBW  Var_21    C1   C29  O28  C27   176.54  30.0  3
 GBW  Var_22    O1   C1   C29  O28    66.89  30.0  3
 GBW  Var_23    C3   C2   O1   C1   -176.65  30.0  3
 GBW  Var_24    N1   C3   C2   O1   -171.90  30.0  3
 GBW  Var_25    H38  C7   C6   C4     55.56  30.0  3
 GBW  Var_26    H41  C8   C6   C4     59.59  30.0  3
 GBW  Var_27    H44  C9   C6   C4     57.26  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
 GBW  chir_01  C4   N1  C5   C6   negativ
 GBW  chir_02  C16  O4  C11  C20  negativ
 GBW  chir_03  C23  N2  C28  C20  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
 GBW  plan-1  C34  0.020
 GBW  plan-1  C41  0.020
 GBW  plan-1  S1   0.020
 GBW  plan-1  C38  0.020
 GBW  plan-1  N4   0.020
 GBW  plan-1  C40  0.020
 GBW  plan-1  C37  0.020
 GBW  plan-1  H61  0.020
 GBW  plan-2  C13  0.020
 GBW  plan-2  C15  0.020
 GBW  plan-2  C09  0.020
 GBW  plan-2  C14  0.020
 GBW  plan-2  O16  0.020
 GBW  plan-2  C18  0.020
 GBW  plan-2  C19  0.020
 GBW  plan-2  C65  0.020
 GBW  plan-2  O66  0.020
 GBW  plan-2  C68  0.020
 GBW  plan-2  H19  0.020
 GBW  plan-2  H34  0.020
 GBW  plan-3  C30  0.020
 GBW  plan-3  C31  0.020
 GBW  plan-3  C32  0.020
 GBW  plan-3  C33  0.020
 GBW  plan-3  C34  0.020
 GBW  plan-3  C35  0.020
 GBW  plan-3  C36  0.020
 GBW  plan-3  C41  0.020
 GBW  plan-3  H57  0.020
 GBW  plan-3  H58  0.020
 GBW  plan-3  H59  0.020
 GBW  plan-3  H60  0.020
 GBW  plan-4  C10  0.020
 GBW  plan-4  C13  0.020
 GBW  plan-4  C02  0.020
 GBW  plan-4  C03  0.020
 GBW  plan-4  C04  0.020
 GBW  plan-4  N05  0.020
 GBW  plan-4  C06  0.020
 GBW  plan-4  C07  0.020
 GBW  plan-4  C08  0.020
 GBW  plan-4  C09  0.020
 GBW  plan-4  N11  0.020
 GBW  plan-4  C12  0.020
 GBW  plan-4  H1   0.020
 GBW  plan-4  H13  0.020
 GBW  plan-4  H14  0.020
 GBW  plan-4  H15  0.020
 GBW  plan-4  O01  0.020
 GBW  plan-5  C23  0.020
 GBW  plan-5  C28  0.020
 GBW  plan-5  N3   0.020
 GBW  plan-5  O5   0.020
 GBW  plan-5  C30  0.020
 GBW  plan-5  H54  0.020
 GBW  plan-6  C2   0.020
 GBW  plan-6  C3   0.020
 GBW  plan-6  N1   0.020
 GBW  plan-6  O2   0.020
 GBW  plan-6  C4   0.020
 GBW  plan-6  H36  0.020
 GBW  plan-7  C4   0.020
 GBW  plan-7  C5   0.020
 GBW  plan-7  O3   0.020
 GBW  plan-7  N2   0.020
 GBW  plan-7  C11  0.020
 GBW  plan-7  C23  0.020

