# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 04:10:04 2020
#   Inital geometry file: a 337 line input string
#   Ligand name: (2S)-1-{[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-25-(1-methylethyl)-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)C[C@@H]1NC(=O)c2csc(n2)c3ccc(nc3c4csc(n4)c5csc(n5)[C@@H](NC(=O)CNC(=O)c6nc(sc6COC)[C@@H](NC(=O)c7nc1sc7C)C(C)C)[C@H](O)c8ccccc8)c9scc(n9)C%10=N[C@@H](CO%10)C(=O)N%11CCC[C@H]%11C(N)=O
#
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
 GEA  GEA  '(2S)-1-{[(4S)-2-{2-[(18S,25S,35S)-35-[(R)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-25-(1-methylethyl)-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decaazaheptacyclo[34.2.1.1~2,5~.1~12,15~.1~19,22~.1~26,29~.0~6,11~]tritetraconta-1(38),2(43),4,6,8,10,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl}-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}pyrrolidine-2-carboxamide (non-preferred name)'  ligand  142  87  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GEA
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
 GEA  N1    N  NH2   0  -0.801   2.3079   2.0878   14.3761
 GEA  C2    C  C     0   0.519   1.1235   1.8127   13.8190
 GEA  O3    O  O     0  -0.486   0.9073   0.8312   13.1258
 GEA  C4    C  CH1   0  -0.161   0.0076   2.7809   14.1959
 GEA  C5    C  CH2   0  -0.483  -0.8195   2.2230   15.3674
 GEA  C6    C  CH2   0  -0.464  -2.2508   2.6206   15.0236
 GEA  C7    C  CH2   0  -0.285  -2.2904   2.4670   13.5112
 GEA  N8    N  NT    0  -0.476  -0.9555   2.9032   13.1185
 GEA  C9    C  C     0   0.562  -0.5423   3.2927   11.9031
 GEA  O10   O  O     0  -0.483   0.6084   3.6424   11.6920
 GEA  C11   C  CR15  0  -0.336  -1.5682   3.2082   10.7801
 GEA  C12   C  CH2   0  -0.201  -1.7158   1.7472   10.2834
 GEA  O13   O  O     0  -0.461  -1.1574   1.7936    8.9635
 GEA  C14   C  CR5   0   0.453  -0.8949   3.0810    8.7112
 GEA  N15   N  N     0  -0.409  -1.1051   3.9381    9.6176
 GEA  C16   C  CR5   0   0.301  -0.3764   3.3840    7.3799
 GEA  C17   C  CR15  0  -0.520   0.1257   4.6019    7.0219
 GEA  S18   S  S2    0   0.302   0.6260   4.5575    5.4005
 GEA  C19   C  CR5   0  -0.013   0.1292   2.8993    5.3058
 GEA  N20   N  N     0  -0.370  -0.3685   2.4362    6.4071
 GEA  C21   C  CR6   0   0.219   0.2607   2.1187    4.0694
 GEA  C22   C  CR16  0  -0.317   1.0169   2.5775    2.9947
 GEA  C23   C  CR16  0  -0.155   1.1360   1.7645    1.8849
 GEA  C24   C  CR6   0   0.009   0.4919   0.5329    1.8588
 GEA  C25   C  CR6   0   0.211  -0.3110   0.1984    2.9603
 GEA  N26   N  N     0  -0.423  -0.3936   0.9656    4.0357
 GEA  C27   C  CR5   0   0.266  -1.1548  -1.0057    2.9584
 GEA  C28   C  CR15  0  -0.538  -1.4564  -1.7651    4.0491
 GEA  S29   S  S2    0   0.276  -2.4879  -3.0461    3.5905
 GEA  C30   C  CR5   0  -0.014  -2.4587  -2.4626    1.9580
 GEA  N31   N  N     0  -0.367  -1.7297  -1.4080    1.7919
 GEA  C32   C  CR5   0   0.361  -3.2016  -3.0929    0.8783
 GEA  C33   C  CR15  0  -0.594  -4.0137  -4.1839    0.9677
 GEA  S34   S  S2    0   0.301  -4.6646  -4.5529   -0.5677
 GEA  C35   C  CR5   0   0.051  -3.8168  -3.2005   -1.2299
 GEA  N36   N  N     0  -0.389  -3.1091  -2.5508   -0.3712
 GEA  C37   C  CH1   0  -0.145  -3.9108  -2.7870   -2.6722
 GEA  C38   C  CH1   0  -0.020  -3.4271  -3.8937   -3.6353
 GEA  O39   O  OH1   0  -0.653  -4.2913  -4.9757   -3.3939
 GEA  C40   C  CR6   0   0.092  -1.9698  -4.2478   -3.4745
 GEA  C41   C  CR16  0  -0.291  -1.5334  -5.1404   -2.4970
 GEA  C42   C  CR16  0  -0.235  -0.1886  -5.4653   -2.3897
 GEA  C43   C  CR16  0  -0.276   0.7359  -4.9186   -3.2692
 GEA  C44   C  CR16  0  -0.237   0.3079  -4.0391   -4.2538
 GEA  C45   C  CR16  0  -0.285  -1.0341  -3.7007   -4.3471
 GEA  N46   N  NH1   0  -0.642  -3.1947  -1.5495   -2.8181
 GEA  C47   C  C     0   0.551  -3.4673  -0.6410   -3.7668
 GEA  O48   O  O     0  -0.483  -4.2067  -0.8523   -4.7146
 GEA  C49   C  CH2   0  -0.420  -2.8348   0.7246   -3.5375
 GEA  N50   N  NH1   0  -0.638  -2.1606   1.2206   -4.7020
 GEA  C51   C  C     0   0.515  -2.6822   2.1420   -5.5238
 GEA  O52   O  O     0  -0.486  -3.7970   2.6325   -5.3942
 GEA  C53   C  CR5   0   0.218  -1.7908   2.5778   -6.6227
 GEA  C54   C  CR5   0  -0.285  -2.1403   3.5268   -7.5400
 GEA  S55   S  S2    0   0.300  -0.8256   3.7826   -8.6076
 GEA  C56   C  CR5   0   0.050   0.0931   2.5928   -7.7597
 GEA  N57   N  N     0  -0.419  -0.5313   2.0623   -6.7617
 GEA  C58   C  CH2   0  -0.157  -3.3915   4.3190   -7.7183
 GEA  O59   O  O2    0  -0.494  -3.2271   5.0954   -8.8734
 GEA  C60   C  CH3   0  -0.394  -4.3375   5.9174   -9.1419
 GEA  C61   C  CH1   0  -0.132   1.4843   2.2244   -8.1880
 GEA  C62   C  CH1   0  -0.228   1.5125   1.1116   -9.2661
 GEA  C63   C  CH3   0  -0.662   0.9548  -0.2134   -8.7623
 GEA  C64   C  CH3   0  -0.674   0.8317   1.5465  -10.5585
 GEA  N65   N  NH1   0  -0.654   2.2388   1.8406   -7.0213
 GEA  C66   C  C     0   0.518   3.5752   1.9718   -6.9373
 GEA  O67   O  O     0  -0.482   4.2534   2.6031   -7.7362
 GEA  C68   C  CR5   0   0.228   4.1731   1.2471   -5.7916
 GEA  C69   C  CR5   0  -0.233   5.5016   1.2173   -5.4760
 GEA  S70   S  S2    0   0.264   5.7151   0.1337   -4.1542
 GEA  C71   C  CR5   0   0.100   4.0201  -0.1951   -4.1337
 GEA  N72   N  N     0  -0.423   3.3630   0.4610   -5.0213
 GEA  C73   C  CH3   0  -0.705   6.6649   1.9206   -6.0869
 GEA  C74   C  CH1   0  -0.180   3.3824  -1.1707   -3.1759
 GEA  C75   C  CH2   0  -0.594   4.1141  -2.5108   -3.1329
 GEA  C76   C  C     0   0.577   4.0163  -3.2765   -4.4367
 GEA  O77   O  O     0  -0.482   3.7133  -2.7332   -5.4904
 GEA  N78   N  NH1   0  -0.632   4.2879  -4.5839   -4.3462
 GEA  C79   C  CH3   0  -0.515   4.2607  -5.4643   -5.4909
 GEA  N80   N  NH1   0  -0.605   1.9903  -1.3001   -3.5433
 GEA  C81   C  C     0   0.517   0.9313  -0.9074   -2.8036
 GEA  O82   O  O     0  -0.440  -0.1127  -0.5315   -3.3039
 GEA  C83   C  CR5   0   0.188   1.0555  -1.0450   -1.3282
 GEA  C84   C  CR15  0  -0.500   1.4336  -2.1897   -0.6972
 GEA  S85   S  S2    0   0.278   1.3003  -1.9871    0.9887
 GEA  C86   C  CR5   0  -0.011   0.7328  -0.3722    0.7304
 GEA  N87   N  N     0  -0.367   0.6632  -0.0253   -0.5139
 GEA  HN11  H  HNH2  0   0.403   3.0988   1.4828   14.2253
 GEA  HN12  H  HNH2  0   0.408   2.4653   2.9339   14.8956
 GEA  HC41  H  HCH1  0   0.281   0.4203   3.7625   14.4485
 GEA  HC51  H  HCH2  0   0.268  -0.4777   2.6168   16.3226
 GEA  HC52  H  HCH2  0   0.253  -0.7387   1.1346   15.4070
 GEA  HC61  H  HCH2  0   0.247  -2.4377   3.6610   15.2955
 GEA  HC62  H  HCH2  0   0.259  -2.9945   2.0015   15.5226
 GEA  HC71  H  HCH2  0   0.264  -3.0661   3.0784   13.0525
 GEA  HC72  H  HCH2  0   0.247  -2.4640   1.4242   13.2274
 GEA  H111  H  HCR5  0   0.296  -2.5292   3.6104   11.1079
 GEA  H121  H  HCH2  0   0.259  -1.1595   1.0184   10.8740
 GEA  H122  H  HCH2  0   0.264  -2.7572   1.4325   10.2176
 GEA  H171  H  HCR5  0   0.324   0.2203   5.4903    7.6263
 GEA  H221  H  HCR6  0   0.283   1.5327   3.5285    3.0212
 GEA  H231  H  HCR6  0   0.286   1.7556   2.0688    1.0520
 GEA  H281  H  HCR5  0   0.315  -1.1228  -1.6410    5.0671
 GEA  H331  H  HCR5  0   0.311  -4.2485  -4.7838    1.8343
 GEA  H371  H  HCH1  0   0.301  -4.9654  -2.6124   -2.9132
 GEA  H381  H  HCH1  0   0.245  -3.5745  -3.4967   -4.6475
 GEA  HO39  H  HOH1  0   0.464  -4.0050  -5.7325   -3.9163
 GEA  H411  H  HCR6  0   0.251  -2.2383  -5.6070   -1.8211
 GEA  H421  H  HCR6  0   0.252   0.1356  -6.1590   -1.6245
 GEA  H431  H  HCR6  0   0.248   1.7823  -5.1869   -3.1963
 GEA  H441  H  HCR6  0   0.243   1.0181  -3.6254   -4.9572
 GEA  H451  H  HCR6  0   0.241  -1.3604  -3.0206   -5.1247
 GEA  H46   H  HNH1  0   0.410  -2.5040  -1.3413   -2.1112
 GEA  H491  H  HCH2  0   0.285  -3.6484   1.4039   -3.2770
 GEA  H492  H  HCH2  0   0.277  -2.1429   0.7143   -2.6985
 GEA  H501  H  HNH1  0   0.405  -1.2295   0.8762   -4.8852
 GEA  H581  H  HCH2  0   0.240  -4.2541   3.6468   -7.8042
 GEA  H582  H  HCH2  0   0.239  -3.5631   4.9449   -6.8323
 GEA  H601  H  HCH3  0   0.242  -4.1376   6.4527  -10.0684
 GEA  H602  H  HCH3  0   0.212  -5.2559   5.3333   -9.2668
 GEA  H603  H  HCH3  0   0.213  -4.5051   6.6496   -8.3444
 GEA  H611  H  HCH1  0   0.287   1.9562   3.1105   -8.6205
 GEA  H621  H  HCH1  0   0.247   2.5749   0.9706   -9.4891
 GEA  H631  H  HCH3  0   0.240   1.0500  -0.9756   -9.5364
 GEA  H632  H  HCH3  0   0.220   1.4929  -0.5771   -7.8859
 GEA  H633  H  HCH3  0   0.229  -0.1022  -0.1388   -8.5024
 GEA  H641  H  HCH3  0   0.225  -0.2540   1.5853  -10.4583
 GEA  H642  H  HCH3  0   0.233   1.1753   2.5295  -10.8880
 GEA  H643  H  HCH3  0   0.245   1.0567   0.8354  -11.3541
 GEA  H651  H  HNH1  0   0.404   1.7774   1.2831   -6.3171
 GEA  H731  H  HCH3  0   0.252   7.5821   1.7229   -5.5359
 GEA  H732  H  HCH3  0   0.266   6.8134   1.5961   -7.1161
 GEA  H733  H  HCH3  0   0.265   6.5042   2.9972   -6.1010
 GEA  H741  H  HCH1  0   0.323   3.4438  -0.7444   -2.1711
 GEA  H751  H  HCH2  0   0.283   3.7138  -3.1058   -2.3104
 GEA  H752  H  HCH2  0   0.298   5.1687  -2.3530   -2.8864
 GEA  H781  H  HNH1  0   0.410   4.5492  -4.9692   -3.4538
 GEA  H791  H  HCH3  0   0.253   4.5393  -6.4613   -5.1630
 GEA  H792  H  HCH3  0   0.238   3.2652  -5.5140   -5.9336
 GEA  H793  H  HCH3  0   0.242   4.9624  -5.1463   -6.2623
 GEA  H801  H  HNH1  0   0.390   1.8272  -1.2495   -4.5398
 GEA  H841  H  HCR5  0   0.312   1.7361  -3.1281   -1.1346

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
 GEA  N1   C2    single    1.337  0.020  1.337
 GEA  N1   HN11  single    0.860  0.020  1.020
 GEA  N1   HN12  single    0.860  0.020  1.020
 GEA  C2   O3    double    1.221  0.020  1.221
 GEA  C2   C4    single    1.525  0.020  1.525
 GEA  C4   C5    single    1.539  0.020  1.539
 GEA  C4   N8    single    1.450  0.020  1.450
 GEA  C4   HC41  single    0.970  0.020  1.090
 GEA  C5   C6    single    1.525  0.020  1.525
 GEA  C5   HC51  single    0.970  0.020  1.090
 GEA  C5   HC52  single    0.970  0.020  1.090
 GEA  C6   C7    single    1.521  0.020  1.521
 GEA  C6   HC61  single    0.970  0.020  1.090
 GEA  C6   HC62  single    0.970  0.020  1.090
 GEA  C7   N8    single    1.458  0.020  1.458
 GEA  C7   HC71  single    0.970  0.020  1.090
 GEA  C7   HC72  single    0.970  0.020  1.090
 GEA  N8   C9    single    1.341  0.020  1.341
 GEA  C9   O10   double    1.221  0.020  1.221
 GEA  C9   C11   single    1.523  0.020  1.523
 GEA  C11  C12   single    1.550  0.020  1.550
 GEA  C11  N15   single    1.449  0.020  1.449
 GEA  C11  H111  single    0.970  0.020  1.090
 GEA  C12  O13   single    1.434  0.020  1.434
 GEA  C12  H121  single    0.970  0.020  1.090
 GEA  C12  H122  single    0.970  0.020  1.090
 GEA  O13  C14   single    1.338  0.020  1.338
 GEA  C14  N15   double    1.265  0.020  1.265
 GEA  C14  C16   single    1.461  0.020  1.461
 GEA  C16  C17   aromatic  1.365  0.020  1.365
 GEA  C16  N20   aromatic  1.358  0.020  1.358
 GEA  C17  S18   aromatic  1.697  0.020  1.697
 GEA  C17  H171  single    0.930  0.020  1.080
 GEA  S18  C19   aromatic  1.734  0.020  1.734
 GEA  C19  N20   aromatic  1.294  0.020  1.294
 GEA  C19  C21   single    1.468  0.020  1.468
 GEA  C21  C22   aromatic  1.392  0.020  1.392
 GEA  C21  N26   aromatic  1.326  0.020  1.326
 GEA  C22  C23   aromatic  1.381  0.020  1.381
 GEA  C22  H221  single    0.930  0.020  1.080
 GEA  C23  C24   single    1.390  0.020  1.390
 GEA  C23  H231  single    0.930  0.020  1.080
 GEA  C24  C25   aromatic  1.404  0.020  1.404
 GEA  C24  C86   aromatic  1.466  0.020  1.466
 GEA  C25  N26   single    1.324  0.020  1.324
 GEA  C25  C27   aromatic  1.470  0.020  1.470
 GEA  C27  C28   aromatic  1.363  0.020  1.363
 GEA  C27  N31   aromatic  1.361  0.020  1.361
 GEA  C28  S29   aromatic  1.707  0.020  1.707
 GEA  C28  H281  single    0.930  0.020  1.080
 GEA  S29  C30   aromatic  1.734  0.020  1.734
 GEA  C30  N31   aromatic  1.293  0.020  1.293
 GEA  C30  C32   aromatic  1.454  0.020  1.454
 GEA  C32  C33   aromatic  1.363  0.020  1.363
 GEA  C32  N36   aromatic  1.365  0.020  1.365
 GEA  C33  S34   aromatic  1.708  0.020  1.708
 GEA  C33  H331  single    0.930  0.020  1.080
 GEA  S34  C35   aromatic  1.728  0.020  1.728
 GEA  C35  N36   aromatic  1.289  0.020  1.289
 GEA  C35  C37   single    1.503  0.020  1.503
 GEA  C37  C38   single    1.545  0.020  1.545
 GEA  C37  N46   single    1.437  0.020  1.437
 GEA  C37  H371  single    0.970  0.020  1.090
 GEA  C38  O39   single    1.406  0.020  1.406
 GEA  C38  C40   single    1.508  0.020  1.508
 GEA  C38  H381  single    0.970  0.020  1.090
 GEA  O39  HO39  single    0.850  0.020  0.980
 GEA  C40  C41   aromatic  1.394  0.020  1.394
 GEA  C40  C45   aromatic  1.392  0.020  1.392
 GEA  C41  C42   aromatic  1.388  0.020  1.388
 GEA  C41  H411  single    0.930  0.020  1.080
 GEA  C42  C43   aromatic  1.388  0.020  1.388
 GEA  C42  H421  single    0.930  0.020  1.080
 GEA  C43  C44   aromatic  1.388  0.020  1.388
 GEA  C43  H431  single    0.930  0.020  1.080
 GEA  C44  C45   aromatic  1.387  0.020  1.387
 GEA  C44  H441  single    0.930  0.020  1.080
 GEA  C45  H451  single    0.930  0.020  1.080
 GEA  N46  C47   single    1.342  0.020  1.342
 GEA  N46  H46   single    0.860  0.020  1.020
 GEA  C47  O48   double    1.221  0.020  1.221
 GEA  C47  C49   single    1.522  0.020  1.522
 GEA  C49  N50   single    1.434  0.020  1.434
 GEA  C49  H491  single    0.970  0.020  1.090
 GEA  C49  H492  single    0.970  0.020  1.090
 GEA  N50  C51   single    1.340  0.020  1.340
 GEA  N50  H501  single    0.860  0.020  1.020
 GEA  C51  O52   double    1.225  0.020  1.225
 GEA  C51  C53   single    1.481  0.020  1.481
 GEA  C53  C54   aromatic  1.365  0.020  1.365
 GEA  C53  N57   aromatic  1.368  0.020  1.368
 GEA  C54  S55   aromatic  1.713  0.020  1.713
 GEA  C54  C58   single    1.492  0.020  1.492
 GEA  S55  C56   aromatic  1.726  0.020  1.726
 GEA  C56  N57   aromatic  1.291  0.020  1.291
 GEA  C56  C61   single    1.502  0.020  1.502
 GEA  C58  O59   single    1.402  0.020  1.402
 GEA  C58  H581  single    0.970  0.020  1.090
 GEA  C58  H582  single    0.970  0.020  1.090
 GEA  O59  C60   single    1.407  0.020  1.407
 GEA  C60  H601  single    0.970  0.020  1.090
 GEA  C60  H602  single    0.970  0.020  1.090
 GEA  C60  H603  single    0.970  0.020  1.090
 GEA  C61  C62   single    1.550  0.020  1.550
 GEA  C61  N65   single    1.441  0.020  1.441
 GEA  C61  H611  single    0.970  0.020  1.090
 GEA  C62  C63   single    1.523  0.020  1.523
 GEA  C62  C64   single    1.524  0.020  1.524
 GEA  C62  H621  single    0.970  0.020  1.090
 GEA  C63  H631  single    0.970  0.020  1.090
 GEA  C63  H632  single    0.970  0.020  1.090
 GEA  C63  H633  single    0.970  0.020  1.090
 GEA  C64  H641  single    0.970  0.020  1.090
 GEA  C64  H642  single    0.970  0.020  1.090
 GEA  C64  H643  single    0.970  0.020  1.090
 GEA  N65  C66   single    1.345  0.020  1.345
 GEA  N65  H651  single    0.860  0.020  1.020
 GEA  C66  O67   double    1.223  0.020  1.223
 GEA  C66  C68   single    1.482  0.020  1.482
 GEA  C68  C69   aromatic  1.366  0.020  1.366
 GEA  C68  N72   aromatic  1.367  0.020  1.367
 GEA  C69  S70   aromatic  1.723  0.020  1.723
 GEA  C69  C73   single    1.490  0.020  1.490
 GEA  S70  C71   aromatic  1.727  0.020  1.727
 GEA  C71  N72   aromatic  1.285  0.020  1.285
 GEA  C71  C74   single    1.509  0.020  1.509
 GEA  C73  H731  single    0.970  0.020  1.090
 GEA  C73  H732  single    0.970  0.020  1.090
 GEA  C73  H733  single    0.970  0.020  1.090
 GEA  C74  C75   single    1.527  0.020  1.527
 GEA  C74  N80   single    1.446  0.020  1.446
 GEA  C74  H741  single    0.970  0.020  1.090
 GEA  C75  C76   single    1.515  0.020  1.515
 GEA  C75  H751  single    0.970  0.020  1.090
 GEA  C75  H752  single    0.970  0.020  1.090
 GEA  C76  O77   double    1.224  0.020  1.224
 GEA  C76  N78   single    1.338  0.020  1.338
 GEA  N78  C79   single    1.444  0.020  1.444
 GEA  N78  H781  single    0.860  0.020  1.020
 GEA  C79  H791  single    0.970  0.020  1.090
 GEA  C79  H792  single    0.970  0.020  1.090
 GEA  C79  H793  single    0.970  0.020  1.090
 GEA  N80  C81   single    1.350  0.020  1.350
 GEA  N80  H801  single    0.890  0.020  1.040
 GEA  C81  O82   double    1.217  0.020  1.217
 GEA  C81  C83   single    1.487  0.020  1.487
 GEA  C83  C84   aromatic  1.361  0.020  1.361
 GEA  C83  N87   aromatic  1.363  0.020  1.363
 GEA  C84  S85   aromatic  1.703  0.020  1.703
 GEA  C84  H841  single    0.930  0.020  1.080
 GEA  S85  C86   aromatic  1.731  0.020  1.731
 GEA  C86  N87   aromatic  1.294  0.020  1.294

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
 GEA  HN12  N1   HN11  117.39  3.000
 GEA  HN12  N1   C2    121.81  3.000
 GEA  HN11  N1   C2    120.63  3.000
 GEA  C4    C2   O3    121.41  3.000
 GEA  C4    C2   N1    114.49  3.000
 GEA  O3    C2   N1    123.96  3.000
 GEA  HC41  C4   N8    110.26  3.000
 GEA  HC41  C4   C5    110.62  3.000
 GEA  N8    C4   C5    103.84  3.000
 GEA  HC41  C4   C2    110.53  3.000
 GEA  N8    C4   C2    110.85  3.000
 GEA  C5    C4   C2    110.57  3.000
 GEA  HC52  C5   HC51  107.79  3.000
 GEA  HC52  C5   C6    109.72  3.000
 GEA  HC51  C5   C6    113.47  3.000
 GEA  HC52  C5   C4    110.44  3.000
 GEA  HC51  C5   C4    111.61  3.000
 GEA  C6    C5   C4    103.79  3.000
 GEA  HC62  C6   HC61  108.11  3.000
 GEA  HC62  C6   C7    112.37  3.000
 GEA  HC61  C6   C7    109.85  3.000
 GEA  HC62  C6   C5    112.93  3.000
 GEA  HC61  C6   C5    110.68  3.000
 GEA  C7    C6   C5    102.85  3.000
 GEA  HC72  C7   HC71  108.23  3.000
 GEA  HC72  C7   N8    111.12  3.000
 GEA  HC71  C7   N8    111.75  3.000
 GEA  HC72  C7   C6    110.99  3.000
 GEA  HC71  C7   C6    112.38  3.000
 GEA  N8    C7   C6    102.34  3.000
 GEA  C9    N8   C7    127.79  3.000
 GEA  C9    N8   C4    119.54  3.000
 GEA  C7    N8   C4    112.49  3.000
 GEA  C11   C9   O10   121.54  3.000
 GEA  C11   C9   N8    116.38  3.000
 GEA  O10   C9   N8    122.01  3.000
 GEA  H111  C11  N15   109.67  3.000
 GEA  H111  C11  C12   111.07  3.000
 GEA  N15   C11  C12   104.37  3.000
 GEA  H111  C11  C9    110.54  3.000
 GEA  N15   C11  C9    110.38  3.000
 GEA  C12   C11  C9    110.64  3.000
 GEA  H122  C12  H121  109.09  3.000
 GEA  H122  C12  O13   109.02  3.000
 GEA  H121  C12  O13   108.76  3.000
 GEA  H122  C12  C11   112.48  3.000
 GEA  H121  C12  C11   114.06  3.000
 GEA  O13   C12  C11   103.14  3.000
 GEA  C14   O13  C12   106.33  3.000
 GEA  C16   C14  N15   124.86  3.000
 GEA  C16   C14  O13   116.18  3.000
 GEA  N15   C14  O13   118.97  3.000
 GEA  C14   N15  C11   106.66  3.000
 GEA  N20   C16  C17   115.64  3.000
 GEA  N20   C16  C14   120.68  3.000
 GEA  C17   C16  C14   123.69  3.000
 GEA  H171  C17  S18   122.07  3.000
 GEA  H171  C17  C16   128.33  3.000
 GEA  S18   C17  C16   109.60  3.000
 GEA  C19   S18  C17    89.58  3.000
 GEA  C21   C19  N20   124.11  3.000
 GEA  C21   C19  S18   121.93  3.000
 GEA  N20   C19  S18   113.96  3.000
 GEA  C19   N20  C16   111.22  3.000
 GEA  N26   C21  C22   122.35  3.000
 GEA  N26   C21  C19   116.07  3.000
 GEA  C22   C21  C19   121.58  3.000
 GEA  H221  C22  C23   119.74  3.000
 GEA  H221  C22  C21   121.98  3.000
 GEA  C23   C22  C21   118.25  3.000
 GEA  H231  C23  C24   120.01  3.000
 GEA  H231  C23  C22   120.17  3.000
 GEA  C24   C23  C22   119.79  3.000
 GEA  C86   C24  C25   123.42  3.000
 GEA  C86   C24  C23   119.02  3.000
 GEA  C25   C24  C23   117.48  3.000
 GEA  C27   C25  N26   116.10  3.000
 GEA  C27   C25  C24   121.50  3.000
 GEA  N26   C25  C24   122.36  3.000
 GEA  C25   N26  C21   119.59  3.000
 GEA  N31   C27  C28   115.33  3.000
 GEA  N31   C27  C25   119.04  3.000
 GEA  C28   C27  C25   125.61  3.000
 GEA  H281  C28  S29   121.79  3.000
 GEA  H281  C28  C27   128.53  3.000
 GEA  S29   C28  C27   109.68  3.000
 GEA  C30   S29  C28    89.44  3.000
 GEA  C32   C30  N31   123.11  3.000
 GEA  C32   C30  S29   122.99  3.000
 GEA  N31   C30  S29   113.89  3.000
 GEA  C30   N31  C27   111.66  3.000
 GEA  N36   C32  C33   114.72  3.000
 GEA  N36   C32  C30   118.21  3.000
 GEA  C33   C32  C30   127.06  3.000
 GEA  H331  C33  S34   121.23  3.000
 GEA  H331  C33  C32   128.82  3.000
 GEA  S34   C33  C32   109.94  3.000
 GEA  C35   S34  C33    89.34  3.000
 GEA  C37   C35  N36   122.34  3.000
 GEA  C37   C35  S34   123.52  3.000
 GEA  N36   C35  S34   114.12  3.000
 GEA  C35   N36  C32   111.87  3.000
 GEA  H371  C37  N46   108.67  3.000
 GEA  H371  C37  C38   106.16  3.000
 GEA  N46   C37  C38   113.42  3.000
 GEA  H371  C37  C35   108.36  3.000
 GEA  N46   C37  C35   107.65  3.000
 GEA  C38   C37  C35   112.42  3.000
 GEA  H381  C38  C40   108.25  3.000
 GEA  H381  C38  O39   110.75  3.000
 GEA  C40   C38  O39   113.27  3.000
 GEA  H381  C38  C37   105.89  3.000
 GEA  C40   C38  C37   113.85  3.000
 GEA  O39   C38  C37   104.59  3.000
 GEA  HO39  O39  C38   109.21  3.000
 GEA  C45   C40  C41   118.75  3.000
 GEA  C45   C40  C38   119.38  3.000
 GEA  C41   C40  C38   121.84  3.000
 GEA  H411  C41  C42   118.81  3.000
 GEA  H411  C41  C40   120.68  3.000
 GEA  C42   C41  C40   120.50  3.000
 GEA  H421  C42  C43   120.05  3.000
 GEA  H421  C42  C41   119.66  3.000
 GEA  C43   C42  C41   120.28  3.000
 GEA  H431  C43  C44   120.19  3.000
 GEA  H431  C43  C42   120.22  3.000
 GEA  C44   C43  C42   119.58  3.000
 GEA  H441  C44  C45   119.87  3.000
 GEA  H441  C44  C43   120.08  3.000
 GEA  C45   C44  C43   120.04  3.000
 GEA  H451  C45  C44   119.53  3.000
 GEA  H451  C45  C40   119.63  3.000
 GEA  C44   C45  C40   120.83  3.000
 GEA  H46   N46  C47   119.62  3.000
 GEA  H46   N46  C37   116.56  3.000
 GEA  C47   N46  C37   123.62  3.000
 GEA  C49   C47  O48   121.60  3.000
 GEA  C49   C47  N46   114.62  3.000
 GEA  O48   C47  N46   123.71  3.000
 GEA  H492  C49  H491  107.22  3.000
 GEA  H492  C49  N50   109.31  3.000
 GEA  H491  C49  N50   109.21  3.000
 GEA  H492  C49  C47   111.84  3.000
 GEA  H491  C49  C47   106.53  3.000
 GEA  N50   C49  C47   112.53  3.000
 GEA  H501  N50  C51   118.83  3.000
 GEA  H501  N50  C49   117.58  3.000
 GEA  C51   N50  C49   123.56  3.000
 GEA  C53   C51  O52   120.58  3.000
 GEA  C53   C51  N50   115.03  3.000
 GEA  O52   C51  N50   124.37  3.000
 GEA  N57   C53  C54   115.43  3.000
 GEA  N57   C53  C51   121.25  3.000
 GEA  C54   C53  C51   123.30  3.000
 GEA  C58   C54  S55   119.34  3.000
 GEA  C58   C54  C53   131.62  3.000
 GEA  S55   C54  C53   109.03  3.000
 GEA  C56   S55  C54    89.96  3.000
 GEA  C61   C56  N57   124.59  3.000
 GEA  C61   C56  S55   121.48  3.000
 GEA  N57   C56  S55   113.93  3.000
 GEA  C56   N57  C53   111.65  3.000
 GEA  H582  C58  H581  106.83  3.000
 GEA  H582  C58  O59   111.56  3.000
 GEA  H581  C58  O59   111.54  3.000
 GEA  H582  C58  C54   109.71  3.000
 GEA  H581  C58  C54   110.09  3.000
 GEA  O59   C58  C54   107.12  3.000
 GEA  C60   O59  C58   112.84  3.000
 GEA  H603  C60  H602  108.13  3.000
 GEA  H603  C60  H601  108.60  3.000
 GEA  H602  C60  H601  108.61  3.000
 GEA  H603  C60  O59   111.85  3.000
 GEA  H602  C60  O59   111.82  3.000
 GEA  H601  C60  O59   107.74  3.000
 GEA  H611  C61  N65   108.07  3.000
 GEA  H611  C61  C62   107.39  3.000
 GEA  N65   C61  C62   111.25  3.000
 GEA  H611  C61  C56   108.30  3.000
 GEA  N65   C61  C56   108.63  3.000
 GEA  C62   C61  C56   113.04  3.000
 GEA  H621  C62  C64   107.31  3.000
 GEA  H621  C62  C63   108.10  3.000
 GEA  C64   C62  C63   111.41  3.000
 GEA  H621  C62  C61   104.59  3.000
 GEA  C64   C62  C61   112.14  3.000
 GEA  C63   C62  C61   112.82  3.000
 GEA  H633  C63  H632  108.02  3.000
 GEA  H633  C63  H631  107.54  3.000
 GEA  H632  C63  H631  107.11  3.000
 GEA  H633  C63  C62   111.96  3.000
 GEA  H632  C63  C62   112.03  3.000
 GEA  H631  C63  C62   109.95  3.000
 GEA  H643  C64  H642  107.57  3.000
 GEA  H643  C64  H641  107.19  3.000
 GEA  H642  C64  H641  107.98  3.000
 GEA  H643  C64  C62   109.90  3.000
 GEA  H642  C64  C62   111.85  3.000
 GEA  H641  C64  C62   112.14  3.000
 GEA  H651  N65  C66   117.66  3.000
 GEA  H651  N65  C61   118.18  3.000
 GEA  C66   N65  C61   122.99  3.000
 GEA  C68   C66  O67   122.25  3.000
 GEA  C68   C66  N65   113.67  3.000
 GEA  O67   C66  N65   124.07  3.000
 GEA  N72   C68  C69   115.71  3.000
 GEA  N72   C68  C66   118.55  3.000
 GEA  C69   C68  C66   125.58  3.000
 GEA  C73   C69  S70   120.98  3.000
 GEA  C73   C69  C68   130.86  3.000
 GEA  S70   C69  C68   108.15  3.000
 GEA  C71   S70  C69    90.41  3.000
 GEA  C74   C71  N72   123.56  3.000
 GEA  C74   C71  S70   123.07  3.000
 GEA  N72   C71  S70   113.37  3.000
 GEA  C71   N72  C68   112.33  3.000
 GEA  H733  C73  H732  107.61  3.000
 GEA  H733  C73  H731  108.10  3.000
 GEA  H732  C73  H731  108.03  3.000
 GEA  H733  C73  C69   110.90  3.000
 GEA  H732  C73  C69   110.67  3.000
 GEA  H731  C73  C69   111.38  3.000
 GEA  H741  C74  N80   108.81  3.000
 GEA  H741  C74  C75   106.82  3.000
 GEA  N80   C74  C75   112.95  3.000
 GEA  H741  C74  C71   107.92  3.000
 GEA  N80   C74  C71   107.68  3.000
 GEA  C75   C74  C71   112.51  3.000
 GEA  H752  C75  H751  105.21  3.000
 GEA  H752  C75  C76   109.20  3.000
 GEA  H751  C75  C76   110.45  3.000
 GEA  H752  C75  C74   109.96  3.000
 GEA  H751  C75  C74   108.90  3.000
 GEA  C76   C75  C74   112.84  3.000
 GEA  N78   C76  O77   122.83  3.000
 GEA  N78   C76  C75   114.99  3.000
 GEA  O77   C76  C75   122.18  3.000
 GEA  H781  N78  C79   118.31  3.000
 GEA  H781  N78  C76   119.11  3.000
 GEA  C79   N78  C76   122.55  3.000
 GEA  H793  C79  H792  108.27  3.000
 GEA  H793  C79  H791  108.45  3.000
 GEA  H792  C79  H791  108.36  3.000
 GEA  H793  C79  N78   111.77  3.000
 GEA  H792  C79  N78   111.51  3.000
 GEA  H791  C79  N78   108.39  3.000
 GEA  H801  N80  C81   113.51  3.000
 GEA  H801  N80  C74   113.67  3.000
 GEA  C81   N80  C74   126.16  3.000
 GEA  C83   C81  O82   120.54  3.000
 GEA  C83   C81  N80   116.82  3.000
 GEA  O82   C81  N80   122.50  3.000
 GEA  N87   C83  C84   115.62  3.000
 GEA  N87   C83  C81   119.97  3.000
 GEA  C84   C83  C81   124.14  3.000
 GEA  H841  C84  S85   121.79  3.000
 GEA  H841  C84  C83   128.45  3.000
 GEA  S85   C84  C83   109.71  3.000
 GEA  C86   S85  C84    89.37  3.000
 GEA  N87   C86  S85   114.29  3.000
 GEA  N87   C86  C24   124.45  3.000
 GEA  S85   C86  C24   120.99  3.000
 GEA  C86   N87  C83   111.01  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
 GEA  CONST_01   C19   S18  C17  C16     0.00   0.0  0
 GEA  CONST_02   S18   C19  N20  C16     0.00   0.0  0
 GEA  CONST_03   C21   C19  N20  C16   180.00   0.0  0
 GEA  CONST_04   C19   N20  C16  C17     0.00   0.0  0
 GEA  CONST_05   N20   C19  S18  C17     0.00   0.0  0
 GEA  CONST_06   C21   C19  S18  C17   180.00   0.0  0
 GEA  CONST_07   N20   C16  C17  S18     0.00   0.0  0
 GEA  CONST_08   C22   C21  C19  S18     0.00   0.0  0
 GEA  CONST_09   N26   C21  C19  S18   180.00   0.0  0
 GEA  CONST_10   C23   C22  C21  C19   180.00   0.0  0
 GEA  CONST_11   C25   N26  C21  C19   180.00   0.0  0
 GEA  CONST_12   C22   C21  C19  N20   180.00   0.0  0
 GEA  CONST_13   N26   C21  C19  N20     0.00   0.0  0
 GEA  CONST_14   C24   C23  C22  C21     0.00   0.0  0
 GEA  CONST_15   C24   C25  N26  C21     0.00   0.0  0
 GEA  CONST_16   C27   C25  N26  C21   180.00   0.0  0
 GEA  CONST_17   C25   N26  C21  C22     0.00   0.0  0
 GEA  CONST_18   C25   C24  C23  C22     0.00   0.0  0
 GEA  CONST_19   C86   C24  C23  C22   180.00   0.0  0
 GEA  CONST_20   N26   C21  C22  C23     0.00   0.0  0
 GEA  CONST_21   N26   C25  C24  C23     0.00   0.0  0
 GEA  CONST_22   C27   C25  C24  C23   180.00   0.0  0
 GEA  CONST_27   C84   S85  C86  C24   180.00   0.0  0
 GEA  CONST_28   C83   N87  C86  C24   180.00   0.0  0
 GEA  CONST_31   S29   C28  C27  C25   180.00   0.0  0
 GEA  CONST_32   C30   N31  C27  C25   180.00   0.0  0
 GEA  CONST_33   C86   C24  C25  N26   180.00   0.0  0
 GEA  CONST_36   C86   C24  C25  C27     0.00   0.0  0
 GEA  CONST_37   C30   S29  C28  C27     0.00   0.0  0
 GEA  CONST_38   S29   C30  N31  C27     0.00   0.0  0
 GEA  CONST_39   C32   C30  N31  C27   180.00   0.0  0
 GEA  CONST_40   C30   N31  C27  C28     0.00   0.0  0
 GEA  CONST_41   N31   C30  S29  C28     0.00   0.0  0
 GEA  CONST_42   C32   C30  S29  C28   180.00   0.0  0
 GEA  CONST_43   N31   C27  C28  S29     0.00   0.0  0
 GEA  CONST_44   C33   C32  C30  S29     0.00   0.0  0
 GEA  CONST_45   N36   C32  C30  S29   180.00   0.0  0
 GEA  CONST_46   S34   C33  C32  C30   180.00   0.0  0
 GEA  CONST_47   C35   N36  C32  C30   180.00   0.0  0
 GEA  CONST_48   C33   C32  C30  N31   180.00   0.0  0
 GEA  CONST_49   N36   C32  C30  N31     0.00   0.0  0
 GEA  CONST_50   C35   S34  C33  C32     0.00   0.0  0
 GEA  CONST_51   S34   C35  N36  C32     0.00   0.0  0
 GEA  CONST_52   C35   N36  C32  C33     0.00   0.0  0
 GEA  CONST_53   N36   C35  S34  C33     0.00   0.0  0
 GEA  CONST_54   N36   C32  C33  S34     0.00   0.0  0
 GEA  CONST_55   C43   C42  C41  C40     0.00   0.0  0
 GEA  CONST_56   C43   C44  C45  C40     0.00   0.0  0
 GEA  CONST_57   C44   C45  C40  C41     0.00   0.0  0
 GEA  CONST_58   C44   C43  C42  C41     0.00   0.0  0
 GEA  CONST_59   C45   C40  C41  C42     0.00   0.0  0
 GEA  CONST_60   C45   C44  C43  C42     0.00   0.0  0
 GEA  CONST_61   C56   S55  C54  C53     0.00   0.0  0
 GEA  CONST_62   S55   C56  N57  C53     0.00   0.0  0
 GEA  CONST_63   C56   N57  C53  C54     0.00   0.0  0
 GEA  CONST_64   N57   C56  S55  C54     0.00   0.0  0
 GEA  CONST_65   N57   C53  C54  S55     0.00   0.0  0
 GEA  CONST_66   C71   S70  C69  C68     0.00   0.0  0
 GEA  CONST_67   S70   C71  N72  C68     0.00   0.0  0
 GEA  CONST_68   C71   N72  C68  C69     0.00   0.0  0
 GEA  CONST_69   N72   C71  S70  C69     0.00   0.0  0
 GEA  CONST_70   N72   C68  C69  S70     0.00   0.0  0
 GEA  CONST_71   C86   S85  C84  C83     0.00   0.0  0
 GEA  CONST_72   S85   C86  N87  C83     0.00   0.0  0
 GEA  CONST_73   C86   N87  C83  C84     0.00   0.0  0
 GEA  CONST_74   N87   C86  S85  C84     0.00   0.0  0
 GEA  CONST_75   N87   C83  C84  S85     0.00   0.0  0
 GEA  CONST_76   S18   C17  C16  C14   180.00   0.0  0
 GEA  CONST_77   C19   N20  C16  C14   180.00   0.0  0
 GEA  CONST_78   C49   C47  N46  C37   180.00   0.0  0
 GEA  CONST_79   C53   C51  N50  C49   180.00   0.0  0
 GEA  CONST_80   C68   C66  N65  C61   180.00   0.0  0
 GEA  CONST_82   C42   C41  C40  C38   180.00   0.0  0
 GEA  CONST_83   C44   C45  C40  C38   180.00   0.0  0
 GEA  CONST_84   C58   C54  C53  C51     0.00   0.0  0
 GEA  CONST_85   C58   C54  S55  C56   180.00   0.0  0
 GEA  CONST_86   C58   C54  C53  N57   180.00   0.0  0
 GEA  CONST_87   C73   C69  C68  C66     0.00   0.0  0
 GEA  CONST_88   C73   C69  S70  C71   180.00   0.0  0
 GEA  CONST_89   C73   C69  C68  N72   180.00   0.0  0
 GEA  CONST_90   C11   C9   N8   C4    180.00   0.0  0
 GEA  CONST_91   C11   C9   N8   C7      0.00   0.0  0
 GEA  CONST_92   O48   C47  N46  C37     0.00   0.0  0
 GEA  CONST_93   O52   C51  N50  C49     0.00   0.0  0
 GEA  CONST_94   O67   C66  N65  C61     0.00   0.0  0
 GEA  CONST_96   H171  C17  C16  C14     0.00   0.0  0
 GEA  CONST_97   H221  C22  C21  C19     0.00   0.0  0
 GEA  CONST_98   H231  C23  C22  C21   180.00   0.0  0
 GEA  CONST_99   H281  C28  C27  C25     0.00   0.0  0
 GEA  CONST_100  H331  C33  C32  C30     0.00   0.0  0
 GEA  CONST_101  H421  C42  C41  C40   180.00   0.0  0
 GEA  CONST_102  H441  C44  C45  C40   180.00   0.0  0
 GEA  CONST_103  H451  C45  C40  C41   180.00   0.0  0
 GEA  CONST_104  H431  C43  C42  C41   180.00   0.0  0
 GEA  CONST_105  H411  C41  C42  C43   180.00   0.0  0
 GEA  CONST_106  H841  C84  C83  C81     0.00   0.0  0
 GEA  CONST_107  H46   N46  C47  C49     0.00   0.0  0
 GEA  CONST_108  H501  N50  C51  C53     0.00   0.0  0
 GEA  CONST_109  H651  N65  C66  C68     0.00   0.0  0
 GEA  CONST_110  H801  N80  C81  C83   180.00   0.0  0
 GEA  CONST_111  O10   C9   N8   C4      0.00   0.0  0
 GEA  CONST_112  O10   C9   N8   C7    180.00   0.0  0
 GEA  CONST_113  HN11  N1   C2   C4    180.00   0.0  0
 GEA  CONST_114  HN12  N1   C2   C4      0.00   0.0  0
 GEA  CONST_115  C79   N78  C76  C75   180.00   0.0  0
 GEA  CONST_116  C79   N78  C76  O77     0.00   0.0  0
 GEA  CONST_117  H781  N78  C76  C75     0.00   0.0  0
 GEA  Var_01     C7    C6   C5   C4     36.67  30.0  1
 GEA  Var_02     C6    C7   N8   C4     23.23  30.0  1
 GEA  Var_03     N8    C7   C6   C5    -36.25  30.0  1
 GEA  Var_04     O13   C14  N15  C11     1.97  30.0  1
 GEA  Var_05     N15   C14  O13  C12     3.08  30.0  1
 GEA  Var_06     C17   C16  C14  O13  -170.02  30.0  2
 GEA  Var_07     N50   C49  C47  N46   131.22  30.0  1
 GEA  Var_08     C51   N50  C49  C47   101.30  30.0  1
 GEA  Var_09     C54   C53  C51  N50  -178.65  30.0  1
 GEA  Var_10     C69   C68  C66  N65  -179.84  30.0  1
 GEA  Var_11     C84   C83  C81  N80   -51.31  30.0  1
 GEA  Var_12     H121  C12  O13  C14  -127.62  30.0  1
 GEA  Var_13     O59   C58  C54  C53  -176.70  30.0  2
 GEA  Var_14     H731  C73  C69  C68   175.81  30.0  2
 GEA  Var_15     O77   C76  C75  C74    18.62  30.0  3
 GEA  Var_16     H631  C63  C62  C61  -176.72  30.0  3
 GEA  Var_17     H641  C64  C62  C61   -73.09  30.0  3
 GEA  Var_18     H601  C60  O59  C58  -178.01  30.0  3
 GEA  Var_19     H791  C79  N78  C76   178.59  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
 GEA  chir_01  C4   C2   C5   N8   positiv
 GEA  chir_02  C11  N15  C9   C12  positiv
 GEA  chir_03  C37  C35  C38  N46  positiv
 GEA  chir_04  C38  O39  C37  C40  negativ
 GEA  chir_05  C61  C56  C62  N65  positiv
 GEA  chir_06  C74  N80  C71  C75  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
 GEA  plan-1   C25   0.020
 GEA  plan-1   C27   0.020
 GEA  plan-1   C28   0.020
 GEA  plan-1   S29   0.020
 GEA  plan-1   C30   0.020
 GEA  plan-1   N31   0.020
 GEA  plan-1   C32   0.020
 GEA  plan-1   H281  0.020
 GEA  plan-2   C38   0.020
 GEA  plan-2   C40   0.020
 GEA  plan-2   C41   0.020
 GEA  plan-2   C42   0.020
 GEA  plan-2   C43   0.020
 GEA  plan-2   C44   0.020
 GEA  plan-2   C45   0.020
 GEA  plan-2   H411  0.020
 GEA  plan-2   H421  0.020
 GEA  plan-2   H431  0.020
 GEA  plan-2   H441  0.020
 GEA  plan-2   H451  0.020
 GEA  plan-3   C37   0.020
 GEA  plan-3   N46   0.020
 GEA  plan-3   C47   0.020
 GEA  plan-3   O48   0.020
 GEA  plan-3   C49   0.020
 GEA  plan-3   H46   0.020
 GEA  plan-4   C49   0.020
 GEA  plan-4   N50   0.020
 GEA  plan-4   C51   0.020
 GEA  plan-4   O52   0.020
 GEA  plan-4   C53   0.020
 GEA  plan-4   H501  0.020
 GEA  plan-5   C61   0.020
 GEA  plan-5   N65   0.020
 GEA  plan-5   C66   0.020
 GEA  plan-5   O67   0.020
 GEA  plan-5   C68   0.020
 GEA  plan-5   H651  0.020
 GEA  plan-6   C75   0.020
 GEA  plan-6   C76   0.020
 GEA  plan-6   O77   0.020
 GEA  plan-6   N78   0.020
 GEA  plan-6   C79   0.020
 GEA  plan-6   H781  0.020
 GEA  plan-7   C74   0.020
 GEA  plan-7   N80   0.020
 GEA  plan-7   C81   0.020
 GEA  plan-7   O82   0.020
 GEA  plan-7   C83   0.020
 GEA  plan-7   H801  0.020
 GEA  plan-8   N1    0.020
 GEA  plan-8   C2    0.020
 GEA  plan-8   O3    0.020
 GEA  plan-8   C4    0.020
 GEA  plan-8   HN11  0.020
 GEA  plan-8   HN12  0.020
 GEA  plan-9   C4    0.020
 GEA  plan-9   C7    0.020
 GEA  plan-9   N8    0.020
 GEA  plan-9   C9    0.020
 GEA  plan-9   O10   0.020
 GEA  plan-9   C11   0.020
 GEA  plan-10  C30   0.020
 GEA  plan-10  C32   0.020
 GEA  plan-10  C33   0.020
 GEA  plan-10  S34   0.020
 GEA  plan-10  C35   0.020
 GEA  plan-10  N36   0.020
 GEA  plan-10  C37   0.020
 GEA  plan-10  H331  0.020
 GEA  plan-11  C51   0.020
 GEA  plan-11  C53   0.020
 GEA  plan-11  C54   0.020
 GEA  plan-11  S55   0.020
 GEA  plan-11  C56   0.020
 GEA  plan-11  N57   0.020
 GEA  plan-11  C58   0.020
 GEA  plan-11  C61   0.020
 GEA  plan-12  C66   0.020
 GEA  plan-12  C68   0.020
 GEA  plan-12  C69   0.020
 GEA  plan-12  S70   0.020
 GEA  plan-12  C71   0.020
 GEA  plan-12  N72   0.020
 GEA  plan-12  C73   0.020
 GEA  plan-12  C74   0.020
 GEA  plan-13  C24   0.020
 GEA  plan-13  C81   0.020
 GEA  plan-13  C83   0.020
 GEA  plan-13  C84   0.020
 GEA  plan-13  S85   0.020
 GEA  plan-13  C86   0.020
 GEA  plan-13  N87   0.020
 GEA  plan-13  H841  0.020
 GEA  plan-14  C19   0.020
 GEA  plan-14  C21   0.020
 GEA  plan-14  C22   0.020
 GEA  plan-14  C23   0.020
 GEA  plan-14  C24   0.020
 GEA  plan-14  C25   0.020
 GEA  plan-14  N26   0.020
 GEA  plan-14  C27   0.020
 GEA  plan-14  C86   0.020
 GEA  plan-14  H221  0.020
 GEA  plan-14  H231  0.020
 GEA  plan-15  C14   0.020
 GEA  plan-15  C16   0.020
 GEA  plan-15  C17   0.020
 GEA  plan-15  S18   0.020
 GEA  plan-15  C19   0.020
 GEA  plan-15  N20   0.020
 GEA  plan-15  C21   0.020
 GEA  plan-15  H171  0.020

