# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:42:06 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C2CCCCC2)[C@@H](O)CC(=O)NCCc3ccccc3
#
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
 EQG  EQG  'benzyl [(6S,7S,10S,13S,18Z)-18-amino-10-cyclohexyl-6-hydroxy-18-imino-7-(2-methylpropyl)-4,9,12-trioxo-1-phenyl-16-oxa-3,8,11,17-tetraazaoctadecan-13-yl]carbamate'  ligand  106  51  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EQG
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
 EQG  C42   C  C     0   0.763    5.1625   1.4452  -0.8561
 EQG  O51   O  O     0  -0.519    4.9361   1.5406  -2.0455
 EQG  O43   O  O2    0  -0.478    6.1375   2.1060  -0.2253
 EQG  C44   C  CH2   0  -0.240    6.9648   2.9611  -1.0248
 EQG  C45   C  CR6   0   0.075    7.8905   3.6727  -0.0858
 EQG  C46   C  CR16  0  -0.288    7.4744   4.8320   0.5638
 EQG  C47   C  CR16  0  -0.242    8.3172   5.4823   1.4537
 EQG  C48   C  CR16  0  -0.261    9.5874   4.9772   1.7030
 EQG  C49   C  CR16  0  -0.242   10.0107   3.8225   1.0585
 EQG  C50   C  CR16  0  -0.292    9.1636   3.1734   0.1699
 EQG  N41   N  NH1   0  -0.656    4.4829   0.6651   0.0045
 EQG  C33   C  CH1   0  -0.239    3.3322  -0.1072  -0.3802
 EQG  C34   C  CH2   0  -0.464    3.6459  -1.5974  -0.5806
 EQG  C35   C  CH2   0  -0.128    4.6724  -1.8206  -1.6734
 EQG  C02   C  C     0   0.574    2.2653   0.0235   0.7062
 EQG  O36   O  O2    0  -0.407    4.8025  -3.2289  -1.8321
 EQG  N37   N  NH1   0  -0.393    5.7075  -3.5156  -2.8328
 EQG  C38   C  C     0   0.520    5.1284  -4.1268  -3.9508
 EQG  N39   N  N     0  -0.692    3.8856  -4.1763  -4.2254
 EQG  N40   N  NH2   0  -0.819    6.0748  -4.5826  -4.8282
 EQG  O01   O  O     0  -0.479    2.5617   0.2688   1.8639
 EQG  N03   N  NH1   0  -0.629    1.0150  -0.1989   0.2759
 EQG  C04   C  CH1   0  -0.232   -0.1257  -0.3327   1.1425
 EQG  C11   C  C     0   0.566   -0.8653  -1.6284   0.8060
 EQG  O32   O  O     0  -0.474   -0.7233  -2.1963  -0.2647
 EQG  C05   C  CH1   0  -0.222   -1.0964   0.8642   1.0539
 EQG  C10   C  CH2   0  -0.452   -1.5936   1.1359  -0.3658
 EQG  C09   C  CH2   0  -0.446   -2.6234   2.2627  -0.3729
 EQG  C08   C  CH2   0  -0.427   -2.0536   3.5364   0.2412
 EQG  C07   C  CH2   0  -0.434   -1.5073   3.2749   1.6410
 EQG  C06   C  CH2   0  -0.418   -0.4917   2.1348   1.6456
 EQG  N12   N  NH1   0  -0.652   -1.7135  -2.0286   1.7693
 EQG  C13   C  CH1   0  -0.112   -2.6386  -3.1464   1.6766
 EQG  C28   C  CH2   0  -0.401   -2.5519  -3.9483   2.9756
 EQG  C29   C  CH1   0  -0.262   -3.5057  -5.1368   3.1007
 EQG  C30   C  CH3   0  -0.658   -3.3646  -6.1184   1.9411
 EQG  C31   C  CH3   0  -0.647   -3.2623  -5.8443   4.4307
 EQG  C14   C  CH1   0   0.042   -4.0551  -2.6353   1.3653
 EQG  O15   O  OH1   0  -0.658   -4.5295  -1.7657   2.3683
 EQG  C16   C  CH2   0  -0.626   -4.1296  -1.9889  -0.0130
 EQG  C17   C  C     0   0.579   -5.5182  -1.4627  -0.3053
 EQG  O27   O  O     0  -0.498   -6.5216  -2.1398  -0.1331
 EQG  C21   C  CR6   0   0.126   -7.7907   2.6275  -1.8747
 EQG  C22   C  CR16  0  -0.306   -8.6647   3.2108  -0.9605
 EQG  C23   C  CR16  0  -0.239   -9.8391   3.8173  -1.3865
 EQG  C24   C  CR16  0  -0.271  -10.1568   3.8473  -2.7381
 EQG  C25   C  CR16  0  -0.240   -9.2931   3.2674  -3.6587
 EQG  C26   C  CR16  0  -0.304   -8.1202   2.6622  -3.2281
 EQG  C20   C  CH2   0  -0.567   -6.5390   1.9378  -1.4092
 EQG  C19   C  CH2   0  -0.234   -6.7845   0.4484  -1.1891
 EQG  N18   N  NH1   0  -0.654   -5.5621  -0.2031  -0.7694
 EQG  H441  H  HCH2  0   0.249    7.5253   2.3675  -1.7502
 EQG  H442  H  HCH2  0   0.249    6.3478   3.6749  -1.5734
 EQG  H461  H  HCR6  0   0.256    6.4865   5.2325   0.3679
 EQG  H471  H  HCR6  0   0.259    7.9851   6.3852   1.9495
 EQG  H481  H  HCR6  0   0.259   10.2462   5.4844   2.3958
 EQG  H491  H  HCR6  0   0.259   11.0009   3.4280   1.2460
 EQG  H501  H  HCR6  0   0.255    9.4977   2.2732  -0.3322
 EQG  H411  H  HNH1  0   0.400    4.7323   0.6742   0.9823
 EQG  H331  H  HCH1  0   0.287    2.9432   0.2992  -1.3169
 EQG  H341  H  HCH2  0   0.253    4.0013  -2.0252   0.3609
 EQG  H342  H  HCH2  0   0.252    2.7200  -2.1150  -0.8460
 EQG  H351  H  HCH2  0   0.218    4.3446  -1.3602  -2.6112
 EQG  H352  H  HCH2  0   0.225    5.6384  -1.3865  -1.4001
 EQG  H371  H  HNH1  0   0.397    6.4858  -4.0269  -2.4319
 EQG  H391  H  H     0   0.328    3.3348  -3.7778  -3.4751
 EQG  H1    H  HNH2  0   0.388    5.7296  -5.2305  -5.5167
 EQG  H401  H  HNH2  0   0.387    6.9818  -4.8303  -4.4667
 EQG  H031  H  HNH1  0   0.405    0.8751  -0.4312  -0.6958
 EQG  H041  H  HCH1  0   0.294    0.2404  -0.3922   2.1705
 EQG  H051  H  HCH1  0   0.219   -1.9638   0.5993   1.6725
 EQG  H101  H  HCH2  0   0.231   -0.7470   1.4214  -0.9997
 EQG  H102  H  HCH2  0   0.236   -2.0221   0.2366  -0.8175
 EQG  H091  H  HCH2  0   0.239   -2.9650   2.4515  -1.3937
 EQG  H092  H  HCH2  0   0.203   -3.5061   1.9529   0.2003
 EQG  H081  H  HCH2  0   0.214   -1.2479   3.9142  -0.3974
 EQG  H082  H  HCH2  0   0.232   -2.8182   4.3158   0.2726
 EQG  H071  H  HCH2  0   0.232   -1.0491   4.1814   2.0429
 EQG  H072  H  HCH2  0   0.213   -2.3348   3.0220   2.3128
 EQG  H061  H  HCH2  0   0.234   -0.1445   1.9459   2.6645
 EQG  H062  H  HCH2  0   0.220    0.3875   2.4279   1.0621
 EQG  H121  H  HNH1  0   0.406   -1.6581  -1.5580   2.6609
 EQG  H131  H  HCH1  0   0.259   -2.3139  -3.7719   0.8431
 EQG  H281  H  HCH2  0   0.234   -1.5233  -4.3125   3.0698
 EQG  H282  H  HCH2  0   0.228   -2.7158  -3.2748   3.8231
 EQG  H291  H  HCH1  0   0.225   -4.5351  -4.7628   3.1129
 EQG  H301  H  HCH3  0   0.218   -2.3427  -6.5004   1.8762
 EQG  H302  H  HCH3  0   0.232   -4.0291  -6.9734   2.0746
 EQG  H303  H  HCH3  0   0.225   -3.6099  -5.6685   0.9772
 EQG  H311  H  HCH3  0   0.226   -3.3703  -5.1592   5.2737
 EQG  H312  H  HCH3  0   0.228   -3.9678  -6.6637   4.5762
 EQG  H313  H  HCH3  0   0.215   -2.2538  -6.2631   4.4704
 EQG  H141  H  HCH1  0   0.252   -4.7369  -3.4883   1.3716
 EQG  H151  H  HOH1  0   0.436   -3.9987  -0.9618   2.3643
 EQG  H161  H  HCH2  0   0.239   -3.3902  -1.1901  -0.1019
 EQG  H162  H  HCH2  0   0.285   -3.8773  -2.7292  -0.7772
 EQG  H221  H  HCR6  0   0.249   -8.4210   3.1948   0.0956
 EQG  H231  H  HCR6  0   0.254  -10.5051   4.2689  -0.6623
 EQG  H241  H  HCR6  0   0.255  -11.0704   4.3214  -3.0725
 EQG  H251  H  HCR6  0   0.254   -9.5317   3.2891  -4.7144
 EQG  H261  H  HCR6  0   0.249   -7.4491   2.2160  -3.9532
 EQG  H201  H  HCH2  0   0.256   -5.7461   2.0711  -2.1516
 EQG  H202  H  HCH2  0   0.259   -6.1853   2.3884  -0.4780
 EQG  H191  H  HCH2  0   0.246   -7.5484   0.3098  -0.4223
 EQG  H192  H  HCH2  0   0.241   -7.1656  -0.0043  -2.1098
 EQG  H181  H  HNH1  0   0.400   -4.6934   0.2592  -0.9842

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
 EQG  C10  C05   single    1.529  0.020  1.529
 EQG  C10  C09   single    1.526  0.020  1.526
 EQG  C13  C14   single    1.538  0.020  1.538
 EQG  C13  C28   single    1.529  0.020  1.529
 EQG  C13  N12   single    1.454  0.020  1.454
 EQG  C16  C14   single    1.524  0.020  1.524
 EQG  C16  C17   single    1.514  0.020  1.514
 EQG  C17  N18   single    1.343  0.020  1.343
 EQG  C17  O27   double    1.223  0.020  1.223
 EQG  C14  O15   single    1.410  0.020  1.410
 EQG  C20  C21   single    1.503  0.020  1.503
 EQG  C20  C19   single    1.525  0.020  1.525
 EQG  C22  C21   aromatic  1.393  0.020  1.393
 EQG  C22  C23   aromatic  1.389  0.020  1.389
 EQG  C26  C21   aromatic  1.393  0.020  1.393
 EQG  C26  C25   aromatic  1.388  0.020  1.388
 EQG  C25  C24   aromatic  1.389  0.020  1.389
 EQG  C24  C23   aromatic  1.389  0.020  1.389
 EQG  C02  N03   single    1.341  0.020  1.341
 EQG  C02  O01   double    1.220  0.020  1.220
 EQG  C02  C33   single    1.528  0.020  1.528
 EQG  C04  C11   single    1.529  0.020  1.529
 EQG  C04  C05   single    1.544  0.020  1.544
 EQG  C04  N03   single    1.439  0.020  1.439
 EQG  C05  C06   single    1.527  0.020  1.527
 EQG  C06  C07   single    1.527  0.020  1.527
 EQG  C07  C08   single    1.525  0.020  1.525
 EQG  C08  C09   single    1.525  0.020  1.525
 EQG  C11  N12   single    1.344  0.020  1.344
 EQG  C11  O32   double    1.220  0.020  1.220
 EQG  C19  N18   single    1.447  0.020  1.447
 EQG  C28  C29   single    1.529  0.020  1.529
 EQG  C29  C30   single    1.526  0.020  1.526
 EQG  C29  C31   single    1.526  0.020  1.526
 EQG  C33  C34   single    1.536  0.020  1.536
 EQG  C33  N41   single    1.438  0.020  1.438
 EQG  C34  C35   single    1.516  0.020  1.516
 EQG  C35  O36   single    1.423  0.020  1.423
 EQG  C38  N40   single    1.369  0.020  1.369
 EQG  C38  N37   single    1.400  0.020  1.400
 EQG  C38  N39   double    1.274  0.020  1.274
 EQG  C42  N41   single    1.346  0.020  1.346
 EQG  C42  O43   single    1.336  0.020  1.336
 EQG  C42  O51   double    1.215  0.020  1.215
 EQG  C44  O43   single    1.433  0.020  1.433
 EQG  C44  C45   single    1.498  0.020  1.498
 EQG  C45  C50   aromatic  1.391  0.020  1.391
 EQG  C45  C46   aromatic  1.392  0.020  1.392
 EQG  C46  C47   aromatic  1.387  0.020  1.387
 EQG  C47  C48   aromatic  1.390  0.020  1.390
 EQG  C48  C49   aromatic  1.389  0.020  1.389
 EQG  C49  C50   aromatic  1.389  0.020  1.389
 EQG  N37  O36   single    1.379  0.020  1.379
 EQG  C10  H102  single    0.970  0.020  1.090
 EQG  C10  H101  single    0.970  0.020  1.090
 EQG  C13  H131  single    0.970  0.020  1.090
 EQG  C16  H161  single    0.970  0.020  1.090
 EQG  C16  H162  single    0.970  0.020  1.090
 EQG  C14  H141  single    0.970  0.020  1.090
 EQG  C20  H201  single    0.970  0.020  1.090
 EQG  C20  H202  single    0.970  0.020  1.090
 EQG  C22  H221  single    0.930  0.020  1.080
 EQG  C26  H261  single    0.930  0.020  1.080
 EQG  C25  H251  single    0.930  0.020  1.080
 EQG  C24  H241  single    0.930  0.020  1.080
 EQG  C23  H231  single    0.930  0.020  1.080
 EQG  C04  H041  single    0.970  0.020  1.090
 EQG  C05  H051  single    0.970  0.020  1.090
 EQG  C06  H061  single    0.970  0.020  1.090
 EQG  C06  H062  single    0.970  0.020  1.090
 EQG  C07  H071  single    0.970  0.020  1.090
 EQG  C07  H072  single    0.970  0.020  1.090
 EQG  C08  H081  single    0.970  0.020  1.090
 EQG  C08  H082  single    0.970  0.020  1.090
 EQG  C09  H092  single    0.970  0.020  1.090
 EQG  C09  H091  single    0.970  0.020  1.090
 EQG  C19  H191  single    0.970  0.020  1.090
 EQG  C19  H192  single    0.970  0.020  1.090
 EQG  C28  H281  single    0.970  0.020  1.090
 EQG  C28  H282  single    0.970  0.020  1.090
 EQG  C29  H291  single    0.970  0.020  1.090
 EQG  C30  H301  single    0.970  0.020  1.090
 EQG  C30  H303  single    0.970  0.020  1.090
 EQG  C30  H302  single    0.970  0.020  1.090
 EQG  C31  H311  single    0.970  0.020  1.090
 EQG  C31  H313  single    0.970  0.020  1.090
 EQG  C31  H312  single    0.970  0.020  1.090
 EQG  C33  H331  single    0.970  0.020  1.090
 EQG  C34  H342  single    0.970  0.020  1.090
 EQG  C34  H341  single    0.970  0.020  1.090
 EQG  C35  H352  single    0.970  0.020  1.090
 EQG  C35  H351  single    0.970  0.020  1.090
 EQG  C44  H441  single    0.970  0.020  1.090
 EQG  C44  H442  single    0.970  0.020  1.090
 EQG  C46  H461  single    0.930  0.020  1.080
 EQG  C47  H471  single    0.930  0.020  1.080
 EQG  C48  H481  single    0.930  0.020  1.080
 EQG  C49  H491  single    0.930  0.020  1.080
 EQG  C50  H501  single    0.930  0.020  1.080
 EQG  N03  H031  single    0.860  0.020  1.020
 EQG  N12  H121  single    0.860  0.020  1.020
 EQG  N18  H181  single    0.860  0.020  1.020
 EQG  N37  H371  single    0.890  0.020  1.040
 EQG  N39  H391  single    0.890  0.020  1.040
 EQG  N40  H401  single    0.890  0.020  1.040
 EQG  N40  H1    single    0.890  0.020  1.040
 EQG  N41  H411  single    0.860  0.020  1.020
 EQG  O15  H151  single    0.850  0.020  0.980

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
 EQG  N41   C42  O43   110.69  3.000
 EQG  O43   C42  O51   124.02  3.000
 EQG  N41   C42  O51   125.29  3.000
 EQG  C44   O43  C42   116.93  3.000
 EQG  H442  C44  H441  108.17  3.000
 EQG  H442  C44  C45   110.71  3.000
 EQG  H441  C44  C45   110.94  3.000
 EQG  H442  C44  O43   110.13  3.000
 EQG  H441  C44  O43   110.02  3.000
 EQG  C45   C44  O43   106.88  3.000
 EQG  C50   C45  C46   119.11  3.000
 EQG  C46   C45  C44   120.21  3.000
 EQG  C50   C45  C44   120.67  3.000
 EQG  H461  C46  C47   119.76  3.000
 EQG  H461  C46  C45   119.72  3.000
 EQG  C47   C46  C45   120.53  3.000
 EQG  H471  C47  C48   120.10  3.000
 EQG  H471  C47  C46   119.90  3.000
 EQG  C48   C47  C46   120.00  3.000
 EQG  H481  C48  C49   120.09  3.000
 EQG  H481  C48  C47   120.07  3.000
 EQG  C49   C48  C47   119.84  3.000
 EQG  H491  C49  C50   119.90  3.000
 EQG  H491  C49  C48   120.11  3.000
 EQG  C50   C49  C48   119.99  3.000
 EQG  H501  C50  C49   119.79  3.000
 EQG  H501  C50  C45   119.68  3.000
 EQG  C49   C50  C45   120.53  3.000
 EQG  H411  N41  C33   117.50  3.000
 EQG  H411  N41  C42   119.31  3.000
 EQG  C33   N41  C42   122.97  3.000
 EQG  H331  C33  C02   109.21  3.000
 EQG  H331  C33  C34   108.76  3.000
 EQG  C02   C33  C34   108.56  3.000
 EQG  H331  C33  N41   108.33  3.000
 EQG  C34   C33  N41   113.10  3.000
 EQG  C02   C33  N41   108.81  3.000
 EQG  H342  C34  H341  107.40  3.000
 EQG  H341  C34  C35   110.06  3.000
 EQG  H342  C34  C35   109.20  3.000
 EQG  H341  C34  C33   109.48  3.000
 EQG  H342  C34  C33   108.54  3.000
 EQG  C35   C34  C33   112.04  3.000
 EQG  H352  C35  H351  108.15  3.000
 EQG  H351  C35  O36   110.36  3.000
 EQG  H352  C35  O36   109.87  3.000
 EQG  H351  C35  C34   110.66  3.000
 EQG  H352  C35  C34   111.08  3.000
 EQG  O36   C35  C34   106.74  3.000
 EQG  N03   C02  O01   124.36  3.000
 EQG  O01   C02  C33   121.48  3.000
 EQG  N03   C02  C33   114.12  3.000
 EQG  N37   O36  C35   110.27  3.000
 EQG  H371  N37  C38   114.41  3.000
 EQG  H371  N37  O36   108.76  3.000
 EQG  C38   N37  O36   113.50  3.000
 EQG  N40   C38  N39   121.57  3.000
 EQG  N39   C38  N37   126.36  3.000
 EQG  N40   C38  N37   111.80  3.000
 EQG  H391  N39  C38   110.84  3.000
 EQG  H401  N40  H1    113.33  3.000
 EQG  H1    N40  C38   114.57  3.000
 EQG  H401  N40  C38   118.33  3.000
 EQG  H031  N03  C04   116.67  3.000
 EQG  H031  N03  C02   118.46  3.000
 EQG  C04   N03  C02   124.15  3.000
 EQG  H041  C04  C05   107.87  3.000
 EQG  H041  C04  C11   108.83  3.000
 EQG  C05   C04  C11   109.89  3.000
 EQG  H041  C04  N03   107.82  3.000
 EQG  C05   C04  N03   113.07  3.000
 EQG  C11   C04  N03   109.25  3.000
 EQG  N12   C11  O32   124.30  3.000
 EQG  O32   C11  C04   122.08  3.000
 EQG  N12   C11  C04   113.55  3.000
 EQG  H051  C05  C06   107.18  3.000
 EQG  H051  C05  C10   108.02  3.000
 EQG  C06   C05  C10   109.93  3.000
 EQG  H051  C05  C04   106.10  3.000
 EQG  C06   C05  C04   111.96  3.000
 EQG  C10   C05  C04   113.31  3.000
 EQG  H102  C10  H101  106.14  3.000
 EQG  H101  C10  C09   109.05  3.000
 EQG  H102  C10  C09   109.92  3.000
 EQG  H101  C10  C05   109.41  3.000
 EQG  H102  C10  C05   111.40  3.000
 EQG  C09   C10  C05   110.79  3.000
 EQG  H092  C09  H091  106.58  3.000
 EQG  H091  C09  C08   110.41  3.000
 EQG  H092  C09  C08   109.04  3.000
 EQG  H091  C09  C10   110.05  3.000
 EQG  H092  C09  C10   109.38  3.000
 EQG  C08   C09  C10   111.26  3.000
 EQG  H082  C08  H081  106.59  3.000
 EQG  H082  C08  C07   110.28  3.000
 EQG  H081  C08  C07   109.32  3.000
 EQG  H082  C08  C09   110.25  3.000
 EQG  H081  C08  C09   109.16  3.000
 EQG  C07   C08  C09   111.12  3.000
 EQG  H072  C07  H071  106.43  3.000
 EQG  H072  C07  C06   109.15  3.000
 EQG  H071  C07  C06   109.85  3.000
 EQG  H072  C07  C08   109.39  3.000
 EQG  H071  C07  C08   110.22  3.000
 EQG  C06   C07  C08   111.66  3.000
 EQG  H062  C06  H061  106.74  3.000
 EQG  H062  C06  C07   109.42  3.000
 EQG  H061  C06  C07   110.07  3.000
 EQG  H062  C06  C05   109.53  3.000
 EQG  H061  C06  C05   110.08  3.000
 EQG  C07   C06  C05   110.91  3.000
 EQG  H121  N12  C13   116.71  3.000
 EQG  H121  N12  C11   117.35  3.000
 EQG  C13   N12  C11   125.77  3.000
 EQG  H131  C13  C14   108.05  3.000
 EQG  H131  C13  C28   109.35  3.000
 EQG  C14   C13  C28   113.49  3.000
 EQG  H131  C13  N12   107.46  3.000
 EQG  C28   C13  N12   108.23  3.000
 EQG  C14   C13  N12   110.09  3.000
 EQG  H282  C28  H281  106.18  3.000
 EQG  H282  C28  C29   108.75  3.000
 EQG  H281  C28  C29   108.68  3.000
 EQG  H282  C28  C13   109.06  3.000
 EQG  H281  C28  C13   107.50  3.000
 EQG  C29   C28  C13   116.22  3.000
 EQG  H291  C29  C31   107.37  3.000
 EQG  H291  C29  C30   108.36  3.000
 EQG  C31   C29  C30   110.45  3.000
 EQG  H291  C29  C28   108.77  3.000
 EQG  C31   C29  C28   109.40  3.000
 EQG  C30   C29  C28   112.35  3.000
 EQG  H303  C30  H302  107.10  3.000
 EQG  H302  C30  H301  107.63  3.000
 EQG  H303  C30  H301  107.56  3.000
 EQG  H302  C30  C29   110.78  3.000
 EQG  H303  C30  C29   112.65  3.000
 EQG  H301  C30  C29   110.88  3.000
 EQG  H313  C31  H312  107.71  3.000
 EQG  H312  C31  H311  107.72  3.000
 EQG  H313  C31  H311  107.69  3.000
 EQG  H312  C31  C29   111.18  3.000
 EQG  H313  C31  C29   110.89  3.000
 EQG  H311  C31  C29   111.48  3.000
 EQG  H141  C14  C16   107.82  3.000
 EQG  H141  C14  O15   105.52  3.000
 EQG  C16   C14  O15   111.43  3.000
 EQG  H141  C14  C13   108.32  3.000
 EQG  O15   C14  C13   111.78  3.000
 EQG  C16   C14  C13   111.66  3.000
 EQG  H151  O15  C14   109.05  3.000
 EQG  H162  C16  H161  106.38  3.000
 EQG  H162  C16  C17   108.18  3.000
 EQG  H161  C16  C17   110.56  3.000
 EQG  H162  C16  C14   109.49  3.000
 EQG  H161  C16  C14   110.53  3.000
 EQG  C17   C16  C14   111.53  3.000
 EQG  N18   C17  O27   122.77  3.000
 EQG  O27   C17  C16   122.22  3.000
 EQG  N18   C17  C16   115.01  3.000
 EQG  C20   C21  C26   120.61  3.000
 EQG  C26   C21  C22   118.60  3.000
 EQG  C20   C21  C22   120.76  3.000
 EQG  H221  C22  C23   119.70  3.000
 EQG  H221  C22  C21   119.48  3.000
 EQG  C23   C22  C21   120.81  3.000
 EQG  H231  C23  C24   120.09  3.000
 EQG  H231  C23  C22   119.82  3.000
 EQG  C24   C23  C22   120.10  3.000
 EQG  H241  C24  C25   120.20  3.000
 EQG  H241  C24  C23   120.22  3.000
 EQG  C25   C24  C23   119.59  3.000
 EQG  H251  C25  C26   119.83  3.000
 EQG  H251  C25  C24   120.06  3.000
 EQG  C26   C25  C24   120.11  3.000
 EQG  H261  C26  C25   119.67  3.000
 EQG  H261  C26  C21   119.54  3.000
 EQG  C25   C26  C21   120.79  3.000
 EQG  H202  C20  H201  107.06  3.000
 EQG  H202  C20  C19   109.36  3.000
 EQG  H201  C20  C19   109.47  3.000
 EQG  H202  C20  C21   110.13  3.000
 EQG  H201  C20  C21   109.72  3.000
 EQG  C19   C20  C21   111.01  3.000
 EQG  H192  C19  H191  107.15  3.000
 EQG  H192  C19  N18   110.60  3.000
 EQG  H191  C19  N18   109.28  3.000
 EQG  H192  C19  C20   109.79  3.000
 EQG  H191  C19  C20   109.76  3.000
 EQG  N18   C19  C20   110.21  3.000
 EQG  H181  N18  C19   117.38  3.000
 EQG  H181  N18  C17   118.42  3.000
 EQG  C19   N18  C17   123.36  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
 EQG  CONST_01  C48   C49  C50  C45     0.00   0.0  0
 EQG  CONST_02  C48   C47  C46  C45     0.00   0.0  0
 EQG  CONST_03  C49   C50  C45  C46     0.00   0.0  0
 EQG  CONST_04  C49   C48  C47  C46     0.00   0.0  0
 EQG  CONST_05  C50   C45  C46  C47     0.00   0.0  0
 EQG  CONST_06  C50   C49  C48  C47     0.00   0.0  0
 EQG  CONST_07  C24   C23  C22  C21     0.00   0.0  0
 EQG  CONST_08  C24   C25  C26  C21     0.00   0.0  0
 EQG  CONST_09  C25   C26  C21  C22     0.00   0.0  0
 EQG  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 EQG  CONST_11  C26   C21  C22  C23     0.00   0.0  0
 EQG  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 EQG  CONST_13  C49   C50  C45  C44   180.00   0.0  0
 EQG  CONST_14  C47   C46  C45  C44   180.00   0.0  0
 EQG  CONST_15  C20   C21  C22  C23   180.00   0.0  0
 EQG  CONST_16  C20   C21  C26  C25   180.00   0.0  0
 EQG  CONST_17  H491  C49  C50  C45   180.00   0.0  0
 EQG  CONST_18  H471  C47  C46  C45   180.00   0.0  0
 EQG  CONST_19  H501  C50  C45  C46   180.00   0.0  0
 EQG  CONST_20  H481  C48  C47  C46   180.00   0.0  0
 EQG  CONST_21  H461  C46  C47  C48   180.00   0.0  0
 EQG  CONST_22  H231  C23  C22  C21   180.00   0.0  0
 EQG  CONST_23  H251  C25  C26  C21   180.00   0.0  0
 EQG  CONST_24  H261  C26  C21  C22   180.00   0.0  0
 EQG  CONST_25  H241  C24  C23  C22   180.00   0.0  0
 EQG  CONST_26  H221  C22  C23  C24   180.00   0.0  0
 EQG  CONST_27  C04   N03  C02  C33   180.00   0.0  0
 EQG  CONST_28  C04   N03  C02  O01     0.00   0.0  0
 EQG  CONST_29  C13   N12  C11  C04   180.00   0.0  0
 EQG  CONST_30  C13   N12  C11  O32     0.00   0.0  0
 EQG  CONST_31  C19   N18  C17  C16   180.00   0.0  0
 EQG  CONST_32  C19   N18  C17  O27     0.00   0.0  0
 EQG  CONST_33  N40   C38  N37  O36   180.00   0.0  0
 EQG  CONST_35  H031  N03  C02  C33     0.00   0.0  0
 EQG  CONST_36  H121  N12  C11  C04     0.00   0.0  0
 EQG  CONST_37  H181  N18  C17  C16     0.00   0.0  0
 EQG  CONST_40  H391  N39  C38  N37     0.00   0.0  0
 EQG  Var_01    C08   C09  C10  C05    56.89  30.0  1
 EQG  Var_02    C08   C07  C06  C05   -55.91  30.0  1
 EQG  Var_03    C07   C08  C09  C10   -54.63  30.0  1
 EQG  Var_04    C06   C07  C08  C09    54.21  30.0  1
 EQG  Var_05    C50   C45  C44  O43    94.42  30.0  2
 EQG  Var_06    C19   C20  C21  C22    92.13  30.0  3
 EQG  Var_07    C45   C44  O43  C42   175.14  30.0  1
 EQG  Var_08    N18   C19  C20  C21   178.77  30.0  3
 EQG  Var_09    C33   N41  C42  O51    -3.76  30.0  2
 EQG  Var_10    N41   C42  O43  C44   178.87  30.0  1
 EQG  Var_11    O36   C35  C34  C33  -175.74  30.0  3
 EQG  Var_12    C38   N37  O36  C35  -113.66  30.0  2
 EQG  Var_13    C30   C29  C28  C13    55.42  30.0  3
 EQG  Var_14    N18   C17  C16  C14   131.32  30.0  3
 EQG  Var_15    C20   C19  N18  C17   169.35  30.0  2
 EQG  Var_16    H301  C30  C29  C28    58.46  30.0  3
 EQG  Var_17    H311  C31  C29  C28    56.49  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
 EQG  chir_01  C33  C02  C34  N41  positiv
 EQG  chir_02  C04  N03  C11  C05  positiv
 EQG  chir_03  C05  C10  C04  C06  negativ
 EQG  chir_04  C13  N12  C28  C14  negativ
 EQG  chir_05  C14  O15  C13  C16  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
 EQG  plan-1  C44   0.020
 EQG  plan-1  C45   0.020
 EQG  plan-1  C46   0.020
 EQG  plan-1  C47   0.020
 EQG  plan-1  C48   0.020
 EQG  plan-1  C49   0.020
 EQG  plan-1  C50   0.020
 EQG  plan-1  H461  0.020
 EQG  plan-1  H471  0.020
 EQG  plan-1  H481  0.020
 EQG  plan-1  H491  0.020
 EQG  plan-1  H501  0.020
 EQG  plan-2  C42   0.020
 EQG  plan-2  O51   0.020
 EQG  plan-2  O43   0.020
 EQG  plan-2  N41   0.020
 EQG  plan-3  C21   0.020
 EQG  plan-3  C22   0.020
 EQG  plan-3  C23   0.020
 EQG  plan-3  C24   0.020
 EQG  plan-3  C25   0.020
 EQG  plan-3  C26   0.020
 EQG  plan-3  C20   0.020
 EQG  plan-3  H221  0.020
 EQG  plan-3  H231  0.020
 EQG  plan-3  H241  0.020
 EQG  plan-3  H251  0.020
 EQG  plan-3  H261  0.020
 EQG  plan-4  C04   0.020
 EQG  plan-4  C11   0.020
 EQG  plan-4  O32   0.020
 EQG  plan-4  N12   0.020
 EQG  plan-4  C13   0.020
 EQG  plan-4  H121  0.020
 EQG  plan-5  C16   0.020
 EQG  plan-5  C17   0.020
 EQG  plan-5  O27   0.020
 EQG  plan-5  C19   0.020
 EQG  plan-5  N18   0.020
 EQG  plan-5  H181  0.020
 EQG  plan-6  C33   0.020
 EQG  plan-6  C02   0.020
 EQG  plan-6  O01   0.020
 EQG  plan-6  N03   0.020
 EQG  plan-6  C04   0.020
 EQG  plan-6  H031  0.020
 EQG  plan-7  O36   0.020
 EQG  plan-7  N37   0.020
 EQG  plan-7  C38   0.020
 EQG  plan-7  N39   0.020
 EQG  plan-7  N40   0.020
 EQG  plan-7  H371  0.020
 EQG  plan-7  H391  0.020
 EQG  plan-7  H1    0.020
 EQG  plan-7  H401  0.020

