# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:13:20 2022
#   Inital geometry file: a 243 line input string
#   Ligand name: (1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7C[C@H]8C[C@H]8C7)nc2c1
#
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
 OLJ  OLJ  '(1R,3r,5S)-bicyclo[3.1.0]hexan-3-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate'  ligand  105  55  .  2022-09-22  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_OLJ
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
 OLJ  C10   C  C     0   0.576  -15.9835  -20.3528  15.8243
 OLJ  C17   C  CH1   0  -0.027  -19.4920  -17.4457  13.5871
 OLJ  C21   C  CR6   0   0.466  -13.5554  -15.8047  16.1461
 OLJ  C24   C  CR66  0   0.180  -12.2190  -13.5941  15.5177
 OLJ  C26   C  CR6   0   0.135  -14.0551  -14.9047  15.1377
 OLJ  C28   C  CR6   0   0.389   -9.8141  -13.1037  16.8625
 OLJ  C01   C  CH1   0  -0.172  -13.6873  -19.6293  15.7579
 OLJ  C02   C  CH2   0  -0.516  -12.8493  -18.7643  16.7050
 OLJ  C03   C  CH1   0  -0.038  -13.8847  -17.8412  17.3307
 OLJ  C04   C  CH2   0  -0.281  -15.0670  -18.7658  17.5465
 OLJ  C06   C  C     0   0.557  -13.1490  -21.0477  15.6552
 OLJ  C09   C  CT    0   0.048  -12.2209  -22.7325  14.2187
 OLJ  C11   C  CH1   0  -0.174  -17.3229  -20.4900  16.5535
 OLJ  C18   C  CH2   0  -0.471  -17.5039  -21.9449  16.9903
 OLJ  C19   C  CH2   0  -0.468  -16.5030  -22.3771  18.0601
 OLJ  C23   C  CR66  0   0.276  -11.7420  -14.4942  16.4893
 OLJ  C27   C  CR16  0  -0.460  -10.5305  -14.2435  17.1583
 OLJ  C29   C  CR16  0  -0.336  -10.2944  -12.1930  15.8903
 OLJ  C30   C  CR16  0  -0.296  -11.4677  -12.4360  15.2343
 OLJ  C32   C  CH3   0  -0.440   -8.1060  -13.6296  18.4167
 OLJ  C33   C  CH3   0  -0.720  -15.3295  -15.2036  14.4192
 OLJ  C34   C  C     0   0.620  -10.9807  -23.2710  14.8523
 OLJ  C40   C  CT    0  -0.286   -8.8250  -21.2148  17.4077
 OLJ  C41   C  CH2   0  -0.477   -8.4564  -19.9029  16.7728
 OLJ  C42   C  CH2   0  -0.459   -7.4864  -20.5920  17.6718
 OLJ  C43   C  CH3   0  -0.657   -9.8682  -21.2864  18.4930
 OLJ  C44   C  CH1   0  -0.277  -13.4285  -23.6545  14.0290
 OLJ  C45   C  C1    0  -0.201  -13.5265  -25.0318  14.5489
 OLJ  C46   C  C1    0  -0.205  -14.4650  -25.4490  15.4007
 OLJ  C47   C  CH2   0  -0.496  -15.5337  -24.6315  16.0566
 OLJ  C48   C  CH2   0  -0.425  -15.4118  -24.6623  17.5814
 OLJ  C49   C  CH2   0  -0.478  -12.5850  -23.2761  12.8646
 OLJ  C50   C  CH2   0  -0.433  -16.4979  -23.8889  18.3292
 OLJ  C51   C  CH2   0  -0.440  -18.3225  -17.1397  12.6402
 OLJ  C52   C  CH1   0  -0.265  -18.7550  -17.6226  11.2723
 OLJ  C53   C  CH1   0  -0.266  -20.2380  -17.8519  11.3043
 OLJ  C54   C  CH2   0  -0.434  -20.7327  -17.4991  12.6908
 OLJ  C55   C  CH2   0  -0.487  -19.3022  -19.0139  11.1499
 OLJ  N05   N  NT    0  -0.466  -14.9941  -19.6520  16.3933
 OLJ  N08   N  NH1   0  -0.694  -12.5366  -21.3701  14.4907
 OLJ  N13   N  NH1   0  -0.668  -18.3918  -20.1132  15.6580
 OLJ  N22   N  N     0  -0.467  -12.4501  -15.6138  16.7865
 OLJ  N25   N  N     0  -0.401  -13.3805  -13.8325  14.8564
 OLJ  N35   N  NC1   0  -0.840  -10.2402  -22.3192  15.5088
 OLJ  O07   O  O     0  -0.436  -13.2199  -21.8257  16.5854
 OLJ  O12   O  O     0  -0.494  -15.8182  -20.9247  14.7535
 OLJ  O15   O  O2    0  -0.488  -19.3559  -18.7305  14.2181
 OLJ  O16   O  O     0  -0.495  -17.8194  -17.9216  15.6594
 OLJ  O20   O  O2    0  -0.463  -14.3207  -16.8614  16.3885
 OLJ  O31   O  O2    0  -0.466   -8.6509  -12.7648  17.4382
 OLJ  O36   O  O     0  -0.436  -10.6447  -24.4310  14.7845
 OLJ  O38   O  OS    0  -0.636   -8.9892  -23.8372  17.1135
 OLJ  O39   O  OS    0  -0.641   -7.6933  -22.5472  15.4127
 OLJ  S37   S  S     0   1.419   -8.8095  -22.6241  16.3392
 OLJ  H171  H  HCH1  0   0.259  -19.5930  -16.6865  14.3634
 OLJ  H011  H  HCH1  0   0.287  -13.7514  -19.1685  14.7671
 OLJ  H022  H  HCH2  0   0.274  -12.4112  -19.3710  17.5009
 OLJ  H021  H  HCH2  0   0.289  -12.0434  -18.2410  16.1948
 OLJ  H031  H  HCH1  0   0.288  -13.5440  -17.3679  18.2522
 OLJ  H041  H  HCH2  0   0.282  -16.0074  -18.2198  17.5761
 OLJ  H042  H  HCH2  0   0.262  -14.9426  -19.3120  18.4845
 OLJ  H111  H  HCH1  0   0.271  -17.3673  -19.8569  17.4411
 OLJ  H181  H  HCH2  0   0.254  -18.5189  -22.0572  17.3811
 OLJ  H182  H  HCH2  0   0.242  -17.4383  -22.5899  16.1105
 OLJ  H192  H  HCH2  0   0.251  -15.4907  -22.0642  17.7904
 OLJ  H191  H  HCH2  0   0.232  -16.7459  -21.8421  18.9823
 OLJ  H271  H  HCR6  0   0.282  -10.1975  -14.9663  17.8908
 OLJ  H291  H  HCR6  0   0.271   -9.7176  -11.3029  15.6733
 OLJ  H301  H  HCR6  0   0.267  -11.8370  -11.7426  14.4897
 OLJ  H321  H  HCH3  0   0.264   -7.1755  -13.1748  18.7458
 OLJ  H323  H  HCH3  0   0.232   -8.7707  -13.7393  19.2770
 OLJ  H322  H  HCH3  0   0.232   -7.8910  -14.6200  18.0081
 OLJ  H332  H  HCH3  0   0.249  -15.5453  -14.4101  13.7074
 OLJ  H331  H  HCH3  0   0.254  -15.2694  -16.1503  13.8792
 OLJ  H333  H  HCH3  0   0.257  -16.1687  -15.2984  15.1089
 OLJ  H411  H  HCH2  0   0.289   -8.2277  -19.8684  15.7149
 OLJ  H412  H  HCH2  0   0.287   -8.9929  -19.0383  17.1432
 OLJ  H421  H  HCH2  0   0.287   -6.6032  -21.0264  17.2239
 OLJ  H422  H  HCH2  0   0.289   -7.3400  -20.2147  18.6753
 OLJ  H433  H  HCH3  0   0.259   -9.8343  -20.3679  19.0775
 OLJ  H432  H  HCH3  0   0.250  -10.8760  -21.3850  18.0891
 OLJ  H431  H  HCH3  0   0.264   -9.6858  -22.1195  19.1695
 OLJ  H441  H  HCH1  0   0.295  -14.3387  -23.0731  14.1116
 OLJ  H451  H  H     0   0.239  -12.8100  -25.7532  14.1771
 OLJ  H461  H  H     0   0.232  -14.4531  -26.5009  15.6743
 OLJ  H471  H  HCH2  0   0.243  -15.5025  -23.5991  15.7096
 OLJ  H472  H  HCH2  0   0.224  -16.5149  -25.0300  15.7728
 OLJ  H481  H  HCH2  0   0.218  -15.4246  -25.7036  17.9184
 OLJ  H482  H  HCH2  0   0.223  -14.4334  -24.2600  17.8594
 OLJ  H491  H  HCH2  0   0.282  -11.9165  -24.0193  12.4484
 OLJ  H492  H  HCH2  0   0.285  -12.9807  -22.5708  12.1445
 OLJ  H501  H  HCH2  0   0.216  -17.4810  -24.3119  18.0957
 OLJ  H502  H  HCH2  0   0.231  -16.3484  -24.0592  19.3980
 OLJ  H511  H  HCH2  0   0.250  -17.3815  -17.5713  12.9863
 OLJ  H512  H  HCH2  0   0.242  -18.1753  -16.0571  12.6114
 OLJ  H521  H  HCH1  0   0.250  -18.2796  -17.1831  10.4037
 OLJ  H531  H  HCH1  0   0.249  -20.8611  -17.5818  10.4600
 OLJ  H542  H  HCH2  0   0.245  -21.1820  -16.5035  12.6632
 OLJ  H541  H  HCH2  0   0.245  -21.4922  -18.1774  13.0858
 OLJ  H551  H  HCH2  0   0.251  -19.2535  -19.4657  10.1666
 OLJ  H552  H  HCH2  0   0.243  -19.1739  -19.7233  11.9580
 OLJ  H081  H  HNH1  0   0.413  -12.5570  -20.7167  13.7224
 OLJ  H131  H  HNH1  0   0.399  -18.8344  -20.8422  15.1197
 OLJ  H351  H  HNC1  0   0.442  -10.4560  -21.3430  15.3420
 OLJ  C14   C  C     0   0.760  -18.4671  -18.8419  15.2055

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
 OLJ  C55  C52   single    1.500  0.020  1.500
 OLJ  C55  C53   single    1.500  0.020  1.500
 OLJ  C52  C53   single    1.501  0.020  1.501
 OLJ  C52  C51   single    1.514  0.020  1.514
 OLJ  C53  C54   single    1.514  0.020  1.514
 OLJ  C49  C44   single    1.487  0.020  1.487
 OLJ  C49  C09   single    1.504  0.020  1.504
 OLJ  C51  C17   single    1.536  0.020  1.536
 OLJ  C54  C17   single    1.532  0.020  1.532
 OLJ  C33  C26   single    1.493  0.020  1.493
 OLJ  C17  O15   single    1.438  0.020  1.438
 OLJ  C44  C09   single    1.531  0.020  1.531
 OLJ  C44  C45   single    1.475  0.020  1.475
 OLJ  C09  N08   single    1.425  0.020  1.425
 OLJ  C09  C34   single    1.493  0.020  1.493
 OLJ  N25  C26   aromatic  1.298  0.020  1.298
 OLJ  N25  C24   aromatic  1.358  0.020  1.358
 OLJ  O15  C14   single    1.333  0.020  1.333
 OLJ  N08  C06   single    1.355  0.020  1.355
 OLJ  C26  C21   aromatic  1.441  0.020  1.441
 OLJ  C45  C46   double    1.334  0.020  1.334
 OLJ  C30  C24   aromatic  1.409  0.020  1.409
 OLJ  C30  C29   aromatic  1.366  0.020  1.366
 OLJ  O36  C34   double    1.210  0.020  1.210
 OLJ  C34  N35   single    1.373  0.020  1.373
 OLJ  O12  C10   double    1.225  0.020  1.225
 OLJ  C24  C23   aromatic  1.408  0.020  1.408
 OLJ  C14  N13   single    1.352  0.020  1.352
 OLJ  C14  O16   double    1.213  0.020  1.213
 OLJ  C46  C47   single    1.497  0.020  1.497
 OLJ  C29  C28   aromatic  1.416  0.020  1.416
 OLJ  O39  S37   double    1.453  0.020  1.453
 OLJ  N13  C11   single    1.444  0.020  1.444
 OLJ  C06  C01   single    1.521  0.020  1.521
 OLJ  C06  O07   double    1.215  0.020  1.215
 OLJ  N35  S37   single    1.682  0.020  1.682
 OLJ  C21  O20   single    1.327  0.020  1.327
 OLJ  C21  N22   aromatic  1.292  0.020  1.292
 OLJ  C10  N05   single    1.339  0.020  1.339
 OLJ  C10  C11   single    1.531  0.020  1.531
 OLJ  C01  N05   single    1.453  0.020  1.453
 OLJ  C01  C02   single    1.532  0.020  1.532
 OLJ  C47  C48   single    1.530  0.020  1.530
 OLJ  O20  C03   single    1.428  0.020  1.428
 OLJ  C23  N22   aromatic  1.358  0.020  1.358
 OLJ  C23  C27   aromatic  1.406  0.020  1.406
 OLJ  N05  C04   single    1.456  0.020  1.456
 OLJ  C11  C18   single    1.530  0.020  1.530
 OLJ  S37  O38   double    1.450  0.020  1.450
 OLJ  S37  C40   single    1.769  0.020  1.769
 OLJ  C02  C03   single    1.522  0.020  1.522
 OLJ  C28  C27   aromatic  1.378  0.020  1.378
 OLJ  C28  O31   single    1.341  0.020  1.341
 OLJ  C18  C19   single    1.527  0.020  1.527
 OLJ  C41  C40   single    1.503  0.020  1.503
 OLJ  C41  C42   single    1.491  0.020  1.491
 OLJ  C03  C04   single    1.516  0.020  1.516
 OLJ  C48  C50   single    1.529  0.020  1.529
 OLJ  O31  C32   single    1.415  0.020  1.415
 OLJ  C40  C42   single    1.500  0.020  1.500
 OLJ  C40  C43   single    1.507  0.020  1.507
 OLJ  C19  C50   single    1.536  0.020  1.536
 OLJ  C17  H171  single    0.970  0.020  1.090
 OLJ  C01  H011  single    0.970  0.020  1.090
 OLJ  C02  H022  single    0.970  0.020  1.090
 OLJ  C02  H021  single    0.970  0.020  1.090
 OLJ  C03  H031  single    0.970  0.020  1.090
 OLJ  C04  H041  single    0.970  0.020  1.090
 OLJ  C04  H042  single    0.970  0.020  1.090
 OLJ  C11  H111  single    0.970  0.020  1.090
 OLJ  C18  H181  single    0.970  0.020  1.090
 OLJ  C18  H182  single    0.970  0.020  1.090
 OLJ  C19  H192  single    0.970  0.020  1.090
 OLJ  C19  H191  single    0.970  0.020  1.090
 OLJ  C27  H271  single    0.930  0.020  1.080
 OLJ  C29  H291  single    0.930  0.020  1.080
 OLJ  C30  H301  single    0.930  0.020  1.080
 OLJ  C32  H321  single    0.970  0.020  1.090
 OLJ  C32  H323  single    0.970  0.020  1.090
 OLJ  C32  H322  single    0.970  0.020  1.090
 OLJ  C33  H332  single    0.970  0.020  1.090
 OLJ  C33  H331  single    0.970  0.020  1.090
 OLJ  C33  H333  single    0.970  0.020  1.090
 OLJ  C41  H411  single    0.970  0.020  1.090
 OLJ  C41  H412  single    0.970  0.020  1.090
 OLJ  C42  H421  single    0.970  0.020  1.090
 OLJ  C42  H422  single    0.970  0.020  1.090
 OLJ  C43  H433  single    0.970  0.020  1.090
 OLJ  C43  H432  single    0.970  0.020  1.090
 OLJ  C43  H431  single    0.970  0.020  1.090
 OLJ  C44  H441  single    0.970  0.020  1.090
 OLJ  C45  H451  single    0.930  0.020  1.080
 OLJ  C46  H461  single    0.930  0.020  1.080
 OLJ  C47  H471  single    0.970  0.020  1.090
 OLJ  C47  H472  single    0.970  0.020  1.090
 OLJ  C48  H481  single    0.970  0.020  1.090
 OLJ  C48  H482  single    0.970  0.020  1.090
 OLJ  C49  H491  single    0.970  0.020  1.090
 OLJ  C49  H492  single    0.970  0.020  1.090
 OLJ  C50  H501  single    0.970  0.020  1.090
 OLJ  C50  H502  single    0.970  0.020  1.090
 OLJ  C51  H511  single    0.970  0.020  1.090
 OLJ  C51  H512  single    0.970  0.020  1.090
 OLJ  C52  H521  single    0.970  0.020  1.090
 OLJ  C53  H531  single    0.970  0.020  1.090
 OLJ  C54  H542  single    0.970  0.020  1.090
 OLJ  C54  H541  single    0.970  0.020  1.090
 OLJ  C55  H551  single    0.970  0.020  1.090
 OLJ  C55  H552  single    0.970  0.020  1.090
 OLJ  N08  H081  single    0.860  0.020  1.020
 OLJ  N13  H131  single    0.890  0.020  1.040
 OLJ  N35  H351  single    0.860  0.020  1.020

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
 OLJ  O12   C10  N05   121.05  3.000
 OLJ  N05   C10  C11   119.39  3.000
 OLJ  O12   C10  C11   119.50  3.000
 OLJ  H171  C17  O15   108.57  3.000
 OLJ  H171  C17  C54   111.46  3.000
 OLJ  O15   C17  C54   107.60  3.000
 OLJ  H171  C17  C51   111.76  3.000
 OLJ  O15   C17  C51   112.12  3.000
 OLJ  C54   C17  C51   105.25  3.000
 OLJ  O20   C21  N22   121.38  3.000
 OLJ  N22   C21  C26   123.46  3.000
 OLJ  O20   C21  C26   115.16  3.000
 OLJ  N25   C24  C30   120.17  3.000
 OLJ  C30   C24  C23   118.92  3.000
 OLJ  N25   C24  C23   120.91  3.000
 OLJ  N25   C26  C33   120.32  3.000
 OLJ  N25   C26  C21   119.18  3.000
 OLJ  C33   C26  C21   120.51  3.000
 OLJ  O31   C28  C29   115.23  3.000
 OLJ  O31   C28  C27   124.58  3.000
 OLJ  C29   C28  C27   120.19  3.000
 OLJ  H011  C01  N05   110.47  3.000
 OLJ  H011  C01  C06   110.63  3.000
 OLJ  N05   C01  C06   109.47  3.000
 OLJ  H011  C01  C02   110.72  3.000
 OLJ  N05   C01  C02   103.32  3.000
 OLJ  C06   C01  C02   112.01  3.000
 OLJ  H021  C02  H022  108.16  3.000
 OLJ  H021  C02  C03   113.89  3.000
 OLJ  H022  C02  C03   108.07  3.000
 OLJ  H021  C02  C01   112.76  3.000
 OLJ  H022  C02  C01   110.87  3.000
 OLJ  C03   C02  C01   102.98  3.000
 OLJ  H031  C03  O20   110.81  3.000
 OLJ  H031  C03  C04   112.83  3.000
 OLJ  O20   C03  C04   105.92  3.000
 OLJ  H031  C03  C02   113.46  3.000
 OLJ  C04   C03  C02   102.65  3.000
 OLJ  O20   C03  C02   110.66  3.000
 OLJ  H042  C04  H041  109.03  3.000
 OLJ  H042  C04  N05   111.72  3.000
 OLJ  H041  C04  N05   111.73  3.000
 OLJ  H042  C04  C03   109.77  3.000
 OLJ  H041  C04  C03   111.83  3.000
 OLJ  N05   C04  C03   102.67  3.000
 OLJ  O07   C06  N08   122.15  3.000
 OLJ  O07   C06  C01   121.67  3.000
 OLJ  N08   C06  C01   116.11  3.000
 OLJ  N08   C09  C49   117.64  3.000
 OLJ  N08   C09  C44   115.13  3.000
 OLJ  C49   C09  C44    58.66  3.000
 OLJ  N08   C09  C34   116.61  3.000
 OLJ  C44   C09  C34   119.37  3.000
 OLJ  C49   C09  C34   116.93  3.000
 OLJ  H111  C11  N13   108.83  3.000
 OLJ  H111  C11  C18   108.35  3.000
 OLJ  N13   C11  C18   109.73  3.000
 OLJ  H111  C11  C10   111.78  3.000
 OLJ  C18   C11  C10   108.95  3.000
 OLJ  N13   C11  C10   109.19  3.000
 OLJ  H182  C18  H181  106.43  3.000
 OLJ  H182  C18  C19   110.94  3.000
 OLJ  H181  C18  C19   109.20  3.000
 OLJ  H182  C18  C11   108.93  3.000
 OLJ  H181  C18  C11   108.03  3.000
 OLJ  C19   C18  C11   113.05  3.000
 OLJ  H191  C19  H192  105.88  3.000
 OLJ  H191  C19  C50   109.55  3.000
 OLJ  H192  C19  C50   108.77  3.000
 OLJ  H191  C19  C18   107.86  3.000
 OLJ  H192  C19  C18   110.67  3.000
 OLJ  C50   C19  C18   113.80  3.000
 OLJ  N22   C23  C27   119.48  3.000
 OLJ  C27   C23  C24   120.41  3.000
 OLJ  N22   C23  C24   120.11  3.000
 OLJ  H271  C27  C23   117.92  3.000
 OLJ  H271  C27  C28   122.54  3.000
 OLJ  C23   C27  C28   119.54  3.000
 OLJ  H291  C29  C30   120.50  3.000
 OLJ  H291  C29  C28   119.06  3.000
 OLJ  C30   C29  C28   120.44  3.000
 OLJ  H301  C30  C29   120.63  3.000
 OLJ  H301  C30  C24   118.87  3.000
 OLJ  C29   C30  C24   120.50  3.000
 OLJ  H322  C32  H323  108.85  3.000
 OLJ  H322  C32  H321  108.90  3.000
 OLJ  H323  C32  H321  108.93  3.000
 OLJ  H322  C32  O31   111.78  3.000
 OLJ  H323  C32  O31   111.81  3.000
 OLJ  H321  C32  O31   106.46  3.000
 OLJ  H333  C33  H331  106.25  3.000
 OLJ  H333  C33  H332  108.94  3.000
 OLJ  H331  C33  H332  108.66  3.000
 OLJ  H333  C33  C26   111.71  3.000
 OLJ  H331  C33  C26   111.39  3.000
 OLJ  H332  C33  C26   109.77  3.000
 OLJ  O36   C34  N35   122.80  3.000
 OLJ  N35   C34  C09   113.63  3.000
 OLJ  O36   C34  C09   123.56  3.000
 OLJ  S37   C40  C43   113.79  3.000
 OLJ  C43   C40  C42   120.71  3.000
 OLJ  S37   C40  C42   115.43  3.000
 OLJ  C43   C40  C41   121.02  3.000
 OLJ  C42   C40  C41    59.54  3.000
 OLJ  S37   C40  C41   115.98  3.000
 OLJ  H412  C41  H411  114.42  3.000
 OLJ  H412  C41  C42   119.01  3.000
 OLJ  H411  C41  C42   117.80  3.000
 OLJ  H412  C41  C40   115.52  3.000
 OLJ  H411  C41  C40   119.48  3.000
 OLJ  C42   C41  C40    60.11  3.000
 OLJ  H422  C42  H421  114.44  3.000
 OLJ  H422  C42  C41   119.08  3.000
 OLJ  H421  C42  C41   117.85  3.000
 OLJ  H422  C42  C40   115.40  3.000
 OLJ  H421  C42  C40   119.28  3.000
 OLJ  C41   C42  C40    60.35  3.000
 OLJ  H431  C43  H432  108.42  3.000
 OLJ  H431  C43  H433  107.86  3.000
 OLJ  H432  C43  H433  107.69  3.000
 OLJ  H431  C43  C40   111.58  3.000
 OLJ  H432  C43  C40   112.17  3.000
 OLJ  H433  C43  C40   108.96  3.000
 OLJ  H441  C44  C49   113.57  3.000
 OLJ  H441  C44  C45   114.73  3.000
 OLJ  C49   C44  C45   123.45  3.000
 OLJ  H441  C44  C09   109.27  3.000
 OLJ  C45   C44  C09   124.81  3.000
 OLJ  C49   C44  C09    59.76  3.000
 OLJ  H451  C45  C46   118.45  3.000
 OLJ  H451  C45  C44   117.20  3.000
 OLJ  C46   C45  C44   124.30  3.000
 OLJ  H461  C46  C47   115.22  3.000
 OLJ  H461  C46  C45   117.10  3.000
 OLJ  C47   C46  C45   127.67  3.000
 OLJ  H472  C47  H471  106.71  3.000
 OLJ  H472  C47  C48   108.78  3.000
 OLJ  H471  C47  C48   109.52  3.000
 OLJ  H472  C47  C46   109.09  3.000
 OLJ  H471  C47  C46   110.94  3.000
 OLJ  C48   C47  C46   111.64  3.000
 OLJ  H482  C48  H481  106.39  3.000
 OLJ  H482  C48  C50   108.97  3.000
 OLJ  H481  C48  C50   108.81  3.000
 OLJ  H482  C48  C47   108.49  3.000
 OLJ  H481  C48  C47   108.96  3.000
 OLJ  C50   C48  C47   114.88  3.000
 OLJ  H492  C49  H491  114.65  3.000
 OLJ  H492  C49  C44   118.64  3.000
 OLJ  H491  C49  C44   118.47  3.000
 OLJ  H492  C49  C09   116.86  3.000
 OLJ  H491  C49  C09   116.41  3.000
 OLJ  C44   C49  C09    61.59  3.000
 OLJ  H502  C50  H501  105.73  3.000
 OLJ  H502  C50  C48   107.61  3.000
 OLJ  H501  C50  C48   109.75  3.000
 OLJ  H502  C50  C19   108.99  3.000
 OLJ  H501  C50  C19   109.87  3.000
 OLJ  C48   C50  C19   114.50  3.000
 OLJ  H512  C51  H511  106.49  3.000
 OLJ  H512  C51  C52   109.31  3.000
 OLJ  H511  C51  C52   114.00  3.000
 OLJ  H512  C51  C17   108.44  3.000
 OLJ  H511  C51  C17   112.47  3.000
 OLJ  C52   C51  C17   106.02  3.000
 OLJ  H521  C52  C55   118.09  3.000
 OLJ  H521  C52  C53   120.84  3.000
 OLJ  C55   C52  C53    59.98  3.000
 OLJ  H521  C52  C51   118.02  3.000
 OLJ  C53   C52  C51   108.16  3.000
 OLJ  C55   C52  C51   118.29  3.000
 OLJ  H531  C53  C55   118.14  3.000
 OLJ  H531  C53  C54   117.88  3.000
 OLJ  C55   C53  C54   118.60  3.000
 OLJ  H531  C53  C52   120.89  3.000
 OLJ  C54   C53  C52   107.87  3.000
 OLJ  C55   C53  C52    59.98  3.000
 OLJ  H541  C54  H542  106.81  3.000
 OLJ  H541  C54  C53   114.44  3.000
 OLJ  H542  C54  C53   108.88  3.000
 OLJ  H541  C54  C17   111.92  3.000
 OLJ  H542  C54  C17   108.43  3.000
 OLJ  C53   C54  C17   106.22  3.000
 OLJ  H552  C55  H551  113.51  3.000
 OLJ  H552  C55  C53   120.30  3.000
 OLJ  H551  C55  C53   116.40  3.000
 OLJ  H552  C55  C52   120.23  3.000
 OLJ  H551  C55  C52   116.40  3.000
 OLJ  C53   C55  C52    60.04  3.000
 OLJ  C04   N05  C01   112.44  3.000
 OLJ  C04   N05  C10   128.16  3.000
 OLJ  C01   N05  C10   119.13  3.000
 OLJ  H081  N08  C09   118.58  3.000
 OLJ  H081  N08  C06   119.43  3.000
 OLJ  C09   N08  C06   119.47  3.000
 OLJ  H131  N13  C14   118.47  3.000
 OLJ  H131  N13  C11   117.85  3.000
 OLJ  C14   N13  C11   119.62  3.000
 OLJ  C23   N22  C21   117.37  3.000
 OLJ  C26   N25  C24   118.97  3.000
 OLJ  H351  N35  S37   115.90  3.000
 OLJ  H351  N35  C34   118.30  3.000
 OLJ  S37   N35  C34   124.69  3.000
 OLJ  C14   O15  C17   117.57  3.000
 OLJ  C03   O20  C21   119.40  3.000
 OLJ  C32   O31  C28   118.44  3.000
 OLJ  O39   S37  O38   118.68  3.000
 OLJ  O38   S37  N35   108.05  3.000
 OLJ  O39   S37  N35   109.22  3.000
 OLJ  O38   S37  C40   110.05  3.000
 OLJ  N35   S37  C40    98.42  3.000
 OLJ  O39   S37  C40   110.48  3.000
 OLJ  O16   C14  O15   124.72  3.000
 OLJ  O16   C14  N13   123.94  3.000
 OLJ  O15   C14  N13   111.33  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
 OLJ  CONST_01  C24   N25  C26  C21     0.00   0.0  0
 OLJ  CONST_02  C24   C23  N22  C21     0.00   0.0  0
 OLJ  CONST_03  C27   C23  N22  C21   180.00   0.0  0
 OLJ  CONST_04  C28   C29  C30  C24     0.00   0.0  0
 OLJ  CONST_05  C28   C27  C23  C24     0.00   0.0  0
 OLJ  CONST_06  C30   C24  N25  C26   180.00   0.0  0
 OLJ  CONST_07  C23   C24  N25  C26     0.00   0.0  0
 OLJ  CONST_08  C23   N22  C21  C26     0.00   0.0  0
 OLJ  CONST_09  N22   C23  C27  C28   180.00   0.0  0
 OLJ  CONST_10  C29   C30  C24  C23     0.00   0.0  0
 OLJ  CONST_11  C29   C28  C27  C23     0.00   0.0  0
 OLJ  CONST_12  N25   C24  C23  C27   180.00   0.0  0
 OLJ  CONST_13  C30   C24  C23  C27     0.00   0.0  0
 OLJ  CONST_14  C30   C29  C28  C27     0.00   0.0  0
 OLJ  CONST_15  N25   C24  C30  C29   180.00   0.0  0
 OLJ  CONST_16  N22   C23  C24  C30   180.00   0.0  0
 OLJ  CONST_17  N25   C26  C21  N22     0.00   0.0  0
 OLJ  CONST_18  N25   C24  C23  N22     0.00   0.0  0
 OLJ  CONST_19  C09   N08  C06  C01   180.00   0.0  0
 OLJ  CONST_20  C11   C10  N05  C01   180.00   0.0  0
 OLJ  CONST_21  C11   C10  N05  C04     0.00   0.0  0
 OLJ  CONST_22  C33   C26  N25  C24   180.00   0.0  0
 OLJ  CONST_23  O20   C21  N22  C23   180.00   0.0  0
 OLJ  CONST_24  O31   C28  C27  C23   180.00   0.0  0
 OLJ  CONST_25  O31   C28  C29  C30   180.00   0.0  0
 OLJ  CONST_26  N22   C21  C26  C33   180.00   0.0  0
 OLJ  CONST_27  O20   C21  C26  N25   180.00   0.0  0
 OLJ  CONST_28  O12   C10  N05  C01     0.00   0.0  0
 OLJ  CONST_29  O12   C10  N05  C04   180.00   0.0  0
 OLJ  CONST_30  O07   C06  N08  C09     0.00   0.0  0
 OLJ  CONST_31  H291  C29  C30  C24   180.00   0.0  0
 OLJ  CONST_32  H271  C27  C23  C24   180.00   0.0  0
 OLJ  CONST_33  H301  C30  C29  C28   180.00   0.0  0
 OLJ  CONST_34  H081  N08  C06  C01     0.00   0.0  0
 OLJ  CONST_35  S37   N35  C34  C09   180.00   0.0  0
 OLJ  CONST_36  H351  N35  C34  C09     0.00   0.0  0
 OLJ  CONST_37  S37   N35  C34  O36     0.00   0.0  0
 OLJ  Var_01    C47   C46  C45  C44    -3.86   0.0  0
 OLJ  Var_02    C03   C04  N05  C10  -155.68  30.0  3
 OLJ  Var_03    C55   C52  C51  C17   -50.08  30.0  1
 OLJ  Var_04    C55   C53  C54  C17    49.10  30.0  1
 OLJ  Var_05    C49   C09  N08  C06   132.63  30.0  1
 OLJ  Var_06    C45   C44  C49  C09  -114.00  30.0  3
 OLJ  Var_07    C46   C45  C44  C09   120.30  30.0  1
 OLJ  Var_08    C50   C19  C18  C11  -169.55  30.0  1
 OLJ  Var_09    C48   C50  C19  C18    96.81  30.0  1
 OLJ  Var_10    C47   C48  C50  C19   -63.43  30.0  1
 OLJ  Var_11    N08   C09  C49  C44  -104.03  30.0  3
 OLJ  Var_12    C48   C47  C46  C45  -119.38  30.0  1
 OLJ  Var_13    C50   C48  C47  C46  -177.99  30.0  1
 OLJ  Var_14    C53   C55  C52  C51    95.62  30.0  1
 OLJ  Var_15    N22   C21  O20  C03    -2.99  30.0  2
 OLJ  Var_16    S37   C40  C42  C41   106.44  30.0  1
 OLJ  Var_17    H451  C45  C46  C47   178.81   0.0  0
 OLJ  Var_18    H421  C42  C41  C40   109.62  30.0  1
 OLJ  Var_19    O39   S37  C40  C41    38.70  30.0  2
 OLJ  Var_20    O36   C34  C09  C44    28.78  30.0  3
 OLJ  Var_21    H332  C33  C26  C21   179.49  30.0  2
 OLJ  Var_22    H433  C43  C40  C41   -32.41  30.0  3
 OLJ  Var_23    N13   C14  O15  C17  -176.72  30.0  3
 OLJ  Var_24    O15   C14  N13  C11   168.87  30.0  2
 OLJ  Var_25    C40   S37  N35  C34  -157.82  30.0  3
 OLJ  Var_26    H321  C32  O31  C28   179.83  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
 OLJ  chir_01  C17  C51  C54  O15  negativ
 OLJ  chir_02  C01  C06  N05  C02  negativ
 OLJ  chir_03  C03  O20  C02  C04  positiv
 OLJ  chir_05  C11  N13  C10  C18  positiv
 OLJ  chir_06  C09  C44  N08  C34  both
 OLJ  chir_07  C40  C43  C42  C41  both
 OLJ  chir_08  C44  C49  C09  C45  both
 OLJ  chir_09  C52  C55  C53  C51  both
 OLJ  chir_10  C53  C54  C52  C55  both

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OLJ  plan-1  N13   0.020
 OLJ  plan-1  O15   0.020
 OLJ  plan-1  O16   0.020
 OLJ  plan-1  C14   0.020
 OLJ  plan-2  C10   0.020
 OLJ  plan-2  C01   0.020
 OLJ  plan-2  C04   0.020
 OLJ  plan-2  C11   0.020
 OLJ  plan-2  N05   0.020
 OLJ  plan-2  O12   0.020
 OLJ  plan-3  C01   0.020
 OLJ  plan-3  C06   0.020
 OLJ  plan-3  C09   0.020
 OLJ  plan-3  N08   0.020
 OLJ  plan-3  O07   0.020
 OLJ  plan-3  H081  0.020
 OLJ  plan-4  C09   0.020
 OLJ  plan-4  C34   0.020
 OLJ  plan-4  N35   0.020
 OLJ  plan-4  O36   0.020
 OLJ  plan-4  S37   0.020
 OLJ  plan-4  H351  0.020
 OLJ  plan-5  C21   0.020
 OLJ  plan-5  C24   0.020
 OLJ  plan-5  C26   0.020
 OLJ  plan-5  C28   0.020
 OLJ  plan-5  C23   0.020
 OLJ  plan-5  C27   0.020
 OLJ  plan-5  C29   0.020
 OLJ  plan-5  C30   0.020
 OLJ  plan-5  C33   0.020
 OLJ  plan-5  N22   0.020
 OLJ  plan-5  N25   0.020
 OLJ  plan-5  O20   0.020
 OLJ  plan-5  O31   0.020
 OLJ  plan-5  H271  0.020
 OLJ  plan-5  H291  0.020
 OLJ  plan-5  H301  0.020
 OLJ  plan-6  C44   0.020
 OLJ  plan-6  C45   0.020
 OLJ  plan-6  C46   0.020
 OLJ  plan-6  C47   0.020
 OLJ  plan-6  H451  0.020
 OLJ  plan-6  H461  0.020

