# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 08:19:40 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-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]carbamoyl}cyclopentyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)NC1(CCCC1)C(=O)N[C@H]2CCCCC\C=C/[C@@H]3C[C@]3(NC(=O)[C@@H]4C[C@H](CN4C2=O)Oc5nc6CC(=CCc6nc5C)OC)C(=O)N[S](=O)(=O)C7(C)CC7
#
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
 OLY  OLY  'methyl (1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methyl-5,8-dihydroquinoxalin-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]carbamoyl}cyclopentyl)carbamate'  ligand  113  58  .  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_OLY
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
 OLY  C10   C  C     0   0.585  -0.4091   2.1094  -0.4862
 OLY  C17   C  CH2   0  -0.451  -1.0141   3.0637   2.4054
 OLY  C21   C  CR66  0   0.221   3.5744  -2.5461   0.3928
 OLY  C22   C  CR66  0   0.181   4.6113  -3.1002  -0.3306
 OLY  C24   C  CR6   0   0.131   3.3311  -3.0713  -2.2386
 OLY  C26   C  CR6   0   0.398   4.9982  -2.5882   2.4446
 OLY  C28   C  C     0  -0.527   5.9359  -3.4196   0.2883
 OLY  C01   C  CH1   0  -0.226  -1.3426   0.4468  -1.9550
 OLY  C02   C  CH2   0  -0.507  -0.8209  -0.8929  -2.4847
 OLY  C03   C  CH1   0   0.034   0.2225  -1.3280  -1.4631
 OLY  C04   C  CH2   0  -0.291   0.8158  -0.0132  -0.9560
 OLY  C06   C  C     0   0.566  -2.5594   0.2755  -1.0459
 OLY  C09   C  CT    0   0.055  -4.9479   0.5215  -0.8627
 OLY  C11   C  CH1   0  -0.209   0.6080   2.4184   0.6171
 OLY  C14   C  C     0   0.571   3.0367   2.1481   0.6170
 OLY  C16   C  CH2   0  -0.414   0.1289   3.5521   1.5185
 OLY  C19   C  CR6   0   0.455   2.2925  -2.4864  -1.4803
 OLY  C25   C  C     0  -0.601   3.6797  -2.2131   1.8465
 OLY  C27   C  CR16  0  -0.398   6.0032  -3.1281   1.7539
 OLY  C30   C  CH3   0  -0.430   6.1940  -2.5606   4.4876
 OLY  C32   C  C     0   0.612  -5.4512  -0.7666  -0.2957
 OLY  C38   C  CT    0  -0.255  -6.9365  -3.7545  -0.9015
 OLY  C39   C  CH2   0  -0.471  -7.5666  -4.9209  -0.1877
 OLY  C40   C  CH2   0  -0.449  -7.9743  -3.5277   0.1526
 OLY  C41   C  CH3   0  -0.658  -7.2362  -3.5017  -2.3559
 OLY  C42   C  CH1   0  -0.277  -5.1578   1.8426  -0.1227
 OLY  C43   C  C1    0  -0.201  -5.7632   2.0121   1.2133
 OLY  C44   C  C1    0  -0.213  -5.3151   2.8513   2.1503
 OLY  C45   C  CH2   0  -0.503  -4.0993   3.7212   2.0924
 OLY  C46   C  CH2   0  -0.436  -3.2547   3.6865   3.3738
 OLY  C47   C  CH2   0  -0.481  -5.9809   1.5128  -1.3223
 OLY  C48   C  CH2   0  -0.434  -1.8244   4.1575   3.1032
 OLY  C49   C  CT    0   0.069   4.3225   2.2898  -0.2034
 OLY  C54   C  CH2   0  -0.501   4.4272   1.0228  -1.1071
 OLY  C55   C  CH2   0  -0.442   5.8620   0.5276  -0.9585
 OLY  C56   C  CH2   0  -0.443   6.1711   0.8314   0.5011
 OLY  C57   C  CH2   0  -0.440   5.5875   2.2294   0.6923
 OLY  C58   C  CH3   0  -0.417   4.3454   7.0040  -0.9953
 OLY  N05   N  NT    0  -0.471  -0.2449   0.9525  -1.1576
 OLY  N08   N  NH1   0  -0.693  -3.7607   0.4392  -1.6476
 OLY  N13   N  NH1   0  -0.645   1.9151   2.6096   0.0326
 OLY  N20   N  N     0  -0.441   2.4146  -2.2520  -0.2036
 OLY  N23   N  N     0  -0.395   4.4618  -3.3594  -1.6358
 OLY  N33   N  NC1   0  -0.828  -4.9443  -1.8810  -0.9185
 OLY  N50   N  NH1   0  -0.711   4.2730   3.4716  -1.0421
 OLY  O07   O  O     0  -0.443  -2.4563  -0.0296   0.1246
 OLY  O12   O  O     0  -0.474  -1.3537   2.8436  -0.7319
 OLY  O15   O  O     0  -0.476   3.0302   1.5458   1.6789
 OLY  O18   O  O2    0  -0.480   1.1713  -2.1528  -2.1277
 OLY  O29   O  O2    0  -0.473   5.0125  -2.2968   3.7629
 OLY  O34   O  O     0  -0.426  -6.2686  -0.8357   0.5919
 OLY  O36   O  OS    0  -0.635  -5.0807  -3.5896   0.9733
 OLY  O37   O  OS    0  -0.653  -4.3938  -4.2409  -1.3459
 OLY  O52   O  O     0  -0.502   4.1278   4.9315   0.6869
 OLY  O53   O  O2    0  -0.475   4.3914   5.6490  -1.4330
 OLY  S35   S  S     0   1.412  -5.2497  -3.4681  -0.4615
 OLY  H171  H  HCH2  0   0.235  -1.6971   2.4627   1.8008
 OLY  H172  H  HCH2  0   0.227  -0.6133   2.3775   3.1578
 OLY  H281  H  H     0   0.258   6.1714  -4.4734   0.1049
 OLY  H1    H  H     0   0.254   6.7178  -2.8585  -0.2368
 OLY  H011  H  HCH1  0   0.302  -1.5861   1.1197  -2.7800
 OLY  H021  H  HCH2  0   0.277  -1.6098  -1.6305  -2.6344
 OLY  H022  H  HCH2  0   0.282  -0.3372  -0.7276  -3.4489
 OLY  H031  H  HCH1  0   0.265  -0.2332  -1.8783  -0.6355
 OLY  H041  H  HCH2  0   0.271   1.1106  -0.0850   0.0881
 OLY  H042  H  HCH2  0   0.256   1.6974   0.2594  -1.5425
 OLY  H111  H  HCH1  0   0.275   0.6745   1.5226   1.2424
 OLY  H161  H  HCH2  0   0.226  -0.1880   4.4077   0.9186
 OLY  H162  H  HCH2  0   0.240   0.9708   3.8874   2.1279
 OLY  H251  H  H     0   0.278   3.5043  -1.1386   1.9772
 OLY  H2    H  H     0   0.278   2.8708  -2.7125   2.3908
 OLY  H271  H  HCR6  0   0.261   6.9380  -3.3801   2.2389
 OLY  H303  H  HCH3  0   0.223   7.0450  -1.9963   4.0959
 OLY  H302  H  HCH3  0   0.255   6.0092  -2.2520   5.5138
 OLY  H301  H  HCH3  0   0.223   6.4481  -3.6241   4.4780
 OLY  H311  H  HCH3  0   0.253   2.9050  -2.4483  -4.2484
 OLY  H313  H  HCH3  0   0.254   4.1038  -3.7406  -4.1037
 OLY  H312  H  HCH3  0   0.255   2.3844  -4.0823  -3.8798
 OLY  H391  H  HCH2  0   0.283  -8.2220  -5.5339  -0.7927
 OLY  H392  H  HCH2  0   0.282  -6.9871  -5.4721   0.5415
 OLY  H401  H  HCH2  0   0.283  -7.6677  -3.1299   1.1090
 OLY  H402  H  HCH2  0   0.280  -8.9255  -3.1565  -0.2063
 OLY  H412  H  HCH3  0   0.260  -8.2809  -3.7426  -2.5477
 OLY  H411  H  HCH3  0   0.251  -7.0868  -2.4561  -2.6256
 OLY  H413  H  HCH3  0   0.256  -6.6262  -4.1236  -3.0094
 OLY  H421  H  HCH1  0   0.286  -4.3275   2.5085  -0.3257
 OLY  H431  H  H     0   0.241  -6.6736   1.4643   1.4155
 OLY  H441  H  H     0   0.234  -5.9026   2.9248   3.0618
 OLY  H451  H  HCH2  0   0.240  -3.4736   3.4504   1.2400
 OLY  H452  H  HCH2  0   0.239  -4.4050   4.7586   1.9156
 OLY  H462  H  HCH2  0   0.229  -3.7298   4.3039   4.1400
 OLY  H461  H  HCH2  0   0.220  -3.2266   2.6689   3.7772
 OLY  H472  H  HCH2  0   0.289  -5.7848   2.0283  -2.2543
 OLY  H471  H  HCH2  0   0.285  -7.0176   1.2406  -1.1663
 OLY  H481  H  HCH2  0   0.229  -1.3341   4.4534   4.0338
 OLY  H482  H  HCH2  0   0.214  -1.8589   5.0572   2.4792
 OLY  H542  H  HCH2  0   0.255   3.7498   0.2499  -0.7375
 OLY  H541  H  HCH2  0   0.262   4.1292   1.2273  -2.1370
 OLY  H551  H  HCH2  0   0.243   5.9637  -0.5277  -1.2173
 OLY  H552  H  HCH2  0   0.231   6.5336   1.0911  -1.6118
 OLY  H562  H  HCH2  0   0.232   5.6707   0.1080   1.1502
 OLY  H561  H  HCH2  0   0.236   7.2363   0.7926   0.7325
 OLY  H571  H  HCH2  0   0.239   6.3051   2.9623   0.3180
 OLY  H572  H  HCH2  0   0.250   5.3857   2.4743   1.7324
 OLY  H582  H  HCH3  0   0.236   3.3727   7.2555  -0.5726
 OLY  H581  H  HCH3  0   0.236   5.1216   7.2182  -0.2612
 OLY  H583  H  HCH3  0   0.250   4.5161   7.6079  -1.8819
 OLY  H081  H  HNH1  0   0.415  -3.7971   0.7489  -2.6072
 OLY  H131  H  HNH1  0   0.406   1.9994   3.1591  -0.8083
 OLY  H331  H  HNC1  0   0.437  -4.3414  -1.7710  -1.7249
 OLY  H501  H  HNH1  0   0.404   4.4850   3.3767  -2.0234
 OLY  C31   C  CH3   0  -0.725   3.1736  -3.3507  -3.6971
 OLY  C51   C  C     0   0.750   4.2629   4.7087  -0.4975

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
 OLY  C56  C55   single    1.523  0.020  1.523
 OLY  C56  C57   single    1.527  0.020  1.527
 OLY  C55  C54   single    1.525  0.020  1.525
 OLY  C47  C42   single    1.492  0.020  1.492
 OLY  C47  C09   single    1.504  0.020  1.504
 OLY  C54  C49   single    1.560  0.020  1.560
 OLY  C57  C49   single    1.551  0.020  1.551
 OLY  C31  C24   single    1.493  0.020  1.493
 OLY  C42  C09   single    1.529  0.020  1.529
 OLY  C42  C43   single    1.477  0.020  1.477
 OLY  N23  C24   aromatic  1.313  0.020  1.313
 OLY  N23  C22   aromatic  1.339  0.020  1.339
 OLY  C49  N50   single    1.450  0.020  1.450
 OLY  C49  C14   single    1.532  0.020  1.532
 OLY  C09  N08   single    1.426  0.020  1.426
 OLY  C09  C32   single    1.495  0.020  1.495
 OLY  C24  C19   aromatic  1.413  0.020  1.413
 OLY  C43  C44   double    1.335  0.020  1.335
 OLY  O34  C32   double    1.209  0.020  1.209
 OLY  N08  C06   single    1.353  0.020  1.353
 OLY  O12  C10   double    1.221  0.020  1.221
 OLY  N50  C51   single    1.352  0.020  1.352
 OLY  C28  C22   single    1.497  0.020  1.497
 OLY  C28  C27   single    1.496  0.020  1.496
 OLY  C32  N33   single    1.374  0.020  1.374
 OLY  C22  C21   aromatic  1.380  0.020  1.380
 OLY  C14  N13   single    1.346  0.020  1.346
 OLY  C14  O15   double    1.221  0.020  1.221
 OLY  C44  C45   single    1.496  0.020  1.496
 OLY  N13  C11   single    1.445  0.020  1.445
 OLY  O37  S35   double    1.453  0.020  1.453
 OLY  C10  C11   single    1.532  0.020  1.532
 OLY  C10  N05   single    1.348  0.020  1.348
 OLY  C19  O18   single    1.337  0.020  1.337
 OLY  C19  N20   aromatic  1.304  0.020  1.304
 OLY  C51  O52   double    1.213  0.020  1.213
 OLY  C51  O53   single    1.333  0.020  1.333
 OLY  N33  S35   single    1.680  0.020  1.680
 OLY  C27  C26   double    1.334  0.020  1.334
 OLY  C06  C01   single    1.528  0.020  1.528
 OLY  C06  O07   double    1.214  0.020  1.214
 OLY  C45  C46   single    1.535  0.020  1.535
 OLY  C01  N05   single    1.448  0.020  1.448
 OLY  C01  C02   single    1.532  0.020  1.532
 OLY  O18  C03   single    1.422  0.020  1.422
 OLY  C58  O53   single    1.425  0.020  1.425
 OLY  C11  C16   single    1.526  0.020  1.526
 OLY  N05  C04   single    1.449  0.020  1.449
 OLY  C21  N20   aromatic  1.337  0.020  1.337
 OLY  C21  C25   single    1.495  0.020  1.495
 OLY  S35  O36   double    1.450  0.020  1.450
 OLY  S35  C38   single    1.767  0.020  1.767
 OLY  C16  C17   single    1.527  0.020  1.527
 OLY  C02  C03   single    1.524  0.020  1.524
 OLY  C03  C04   single    1.529  0.020  1.529
 OLY  C26  C25   single    1.496  0.020  1.496
 OLY  C26  O29   single    1.350  0.020  1.350
 OLY  C40  C38   single    1.497  0.020  1.497
 OLY  C40  C39   single    1.491  0.020  1.491
 OLY  C46  C48   single    1.530  0.020  1.530
 OLY  C17  C48   single    1.530  0.020  1.530
 OLY  C38  C39   single    1.506  0.020  1.506
 OLY  C38  C41   single    1.506  0.020  1.506
 OLY  O29  C30   single    1.411  0.020  1.411
 OLY  C17  H171  single    0.970  0.020  1.090
 OLY  C17  H172  single    0.970  0.020  1.090
 OLY  C28  H281  single    0.970  0.020  1.090
 OLY  C28  H1    single    0.970  0.020  1.090
 OLY  C01  H011  single    0.970  0.020  1.090
 OLY  C02  H021  single    0.970  0.020  1.090
 OLY  C02  H022  single    0.970  0.020  1.090
 OLY  C03  H031  single    0.970  0.020  1.090
 OLY  C04  H041  single    0.970  0.020  1.090
 OLY  C04  H042  single    0.970  0.020  1.090
 OLY  C11  H111  single    0.970  0.020  1.090
 OLY  C16  H161  single    0.970  0.020  1.090
 OLY  C16  H162  single    0.970  0.020  1.090
 OLY  C25  H251  single    0.970  0.020  1.090
 OLY  C25  H2    single    0.970  0.020  1.090
 OLY  C27  H271  single    0.930  0.020  1.080
 OLY  C30  H303  single    0.970  0.020  1.090
 OLY  C30  H302  single    0.970  0.020  1.090
 OLY  C30  H301  single    0.970  0.020  1.090
 OLY  C31  H311  single    0.970  0.020  1.090
 OLY  C31  H313  single    0.970  0.020  1.090
 OLY  C31  H312  single    0.970  0.020  1.090
 OLY  C39  H391  single    0.970  0.020  1.090
 OLY  C39  H392  single    0.970  0.020  1.090
 OLY  C40  H401  single    0.970  0.020  1.090
 OLY  C40  H402  single    0.970  0.020  1.090
 OLY  C41  H412  single    0.970  0.020  1.090
 OLY  C41  H411  single    0.970  0.020  1.090
 OLY  C41  H413  single    0.970  0.020  1.090
 OLY  C42  H421  single    0.970  0.020  1.090
 OLY  C43  H431  single    0.930  0.020  1.080
 OLY  C44  H441  single    0.930  0.020  1.080
 OLY  C45  H451  single    0.970  0.020  1.090
 OLY  C45  H452  single    0.970  0.020  1.090
 OLY  C46  H462  single    0.970  0.020  1.090
 OLY  C46  H461  single    0.970  0.020  1.090
 OLY  C47  H472  single    0.970  0.020  1.090
 OLY  C47  H471  single    0.970  0.020  1.090
 OLY  C48  H481  single    0.970  0.020  1.090
 OLY  C48  H482  single    0.970  0.020  1.090
 OLY  C54  H542  single    0.970  0.020  1.090
 OLY  C54  H541  single    0.970  0.020  1.090
 OLY  C55  H551  single    0.970  0.020  1.090
 OLY  C55  H552  single    0.970  0.020  1.090
 OLY  C56  H562  single    0.970  0.020  1.090
 OLY  C56  H561  single    0.970  0.020  1.090
 OLY  C57  H571  single    0.970  0.020  1.090
 OLY  C57  H572  single    0.970  0.020  1.090
 OLY  C58  H582  single    0.970  0.020  1.090
 OLY  C58  H581  single    0.970  0.020  1.090
 OLY  C58  H583  single    0.970  0.020  1.090
 OLY  N08  H081  single    0.860  0.020  1.020
 OLY  N13  H131  single    0.860  0.020  1.020
 OLY  N33  H331  single    0.860  0.020  1.020
 OLY  N50  H501  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
 OLY  O12   C10  N05   120.67  3.000
 OLY  N05   C10  C11   116.81  3.000
 OLY  O12   C10  C11   122.48  3.000
 OLY  H172  C17  H171  105.34  3.000
 OLY  H172  C17  C48   109.20  3.000
 OLY  H171  C17  C48   108.34  3.000
 OLY  H172  C17  C16   109.01  3.000
 OLY  H171  C17  C16   108.81  3.000
 OLY  C48   C17  C16   115.65  3.000
 OLY  N20   C21  C25   116.48  3.000
 OLY  C25   C21  C22   123.09  3.000
 OLY  N20   C21  C22   120.41  3.000
 OLY  N23   C22  C28   117.43  3.000
 OLY  C28   C22  C21   122.26  3.000
 OLY  N23   C22  C21   120.31  3.000
 OLY  N23   C24  C31   119.87  3.000
 OLY  N23   C24  C19   118.52  3.000
 OLY  C31   C24  C19   121.61  3.000
 OLY  O29   C26  C27   125.81  3.000
 OLY  O29   C26  C25   110.22  3.000
 OLY  C27   C26  C25   123.97  3.000
 OLY  H1    C28  H281  105.00  3.000
 OLY  H1    C28  C27   109.72  3.000
 OLY  H281  C28  C27   109.99  3.000
 OLY  H1    C28  C22   108.90  3.000
 OLY  H281  C28  C22   109.05  3.000
 OLY  C27   C28  C22   113.80  3.000
 OLY  H011  C01  N05   111.71  3.000
 OLY  H011  C01  C06   109.93  3.000
 OLY  N05   C01  C06   108.37  3.000
 OLY  H011  C01  C02   110.70  3.000
 OLY  N05   C01  C02   103.75  3.000
 OLY  C06   C01  C02   112.25  3.000
 OLY  H022  C02  H021  107.57  3.000
 OLY  H022  C02  C03   109.40  3.000
 OLY  H021  C02  C03   113.23  3.000
 OLY  H022  C02  C01   108.90  3.000
 OLY  H021  C02  C01   113.12  3.000
 OLY  C03   C02  C01   104.54  3.000
 OLY  H031  C03  O18   109.87  3.000
 OLY  H031  C03  C04   110.09  3.000
 OLY  O18   C03  C04   113.26  3.000
 OLY  H031  C03  C02   111.46  3.000
 OLY  C04   C03  C02   104.04  3.000
 OLY  O18   C03  C02   108.01  3.000
 OLY  H042  C04  H041  108.24  3.000
 OLY  H042  C04  N05   110.46  3.000
 OLY  H041  C04  N05   112.10  3.000
 OLY  H042  C04  C03   110.45  3.000
 OLY  H041  C04  C03   111.53  3.000
 OLY  N05   C04  C03   104.06  3.000
 OLY  O07   C06  N08   122.30  3.000
 OLY  O07   C06  C01   122.28  3.000
 OLY  N08   C06  C01   115.38  3.000
 OLY  N08   C09  C47   116.22  3.000
 OLY  N08   C09  C42   115.51  3.000
 OLY  C47   C09  C42    58.93  3.000
 OLY  N08   C09  C32   116.07  3.000
 OLY  C42   C09  C32   120.99  3.000
 OLY  C47   C09  C32   116.92  3.000
 OLY  H111  C11  N13   106.53  3.000
 OLY  H111  C11  C16   106.84  3.000
 OLY  N13   C11  C16   115.14  3.000
 OLY  H111  C11  C10   106.66  3.000
 OLY  C16   C11  C10   111.53  3.000
 OLY  N13   C11  C10   109.64  3.000
 OLY  O15   C14  N13   122.83  3.000
 OLY  O15   C14  C49   121.07  3.000
 OLY  N13   C14  C49   115.79  3.000
 OLY  H162  C16  H161  106.84  3.000
 OLY  H162  C16  C11   108.41  3.000
 OLY  H161  C16  C11   110.42  3.000
 OLY  H162  C16  C17   110.56  3.000
 OLY  H161  C16  C17   110.64  3.000
 OLY  C11   C16  C17   109.91  3.000
 OLY  O18   C19  N20   120.52  3.000
 OLY  N20   C19  C24   122.09  3.000
 OLY  O18   C19  C24   117.38  3.000
 OLY  H2    C25  H251  105.63  3.000
 OLY  H2    C25  C26   109.75  3.000
 OLY  H251  C25  C26   109.83  3.000
 OLY  H2    C25  C21   109.24  3.000
 OLY  H251  C25  C21   108.84  3.000
 OLY  C26   C25  C21   113.27  3.000
 OLY  H271  C27  C28   115.62  3.000
 OLY  H271  C27  C26   120.85  3.000
 OLY  C28   C27  C26   123.54  3.000
 OLY  H301  C30  H302  108.89  3.000
 OLY  H301  C30  H303  108.54  3.000
 OLY  H302  C30  H303  108.89  3.000
 OLY  H301  C30  O29   111.84  3.000
 OLY  H302  C30  O29   106.81  3.000
 OLY  H303  C30  O29   111.79  3.000
 OLY  O34   C32  N33   122.42  3.000
 OLY  N33   C32  C09   113.76  3.000
 OLY  O34   C32  C09   123.75  3.000
 OLY  S35   C38  C41   113.78  3.000
 OLY  C41   C38  C40   121.11  3.000
 OLY  S35   C38  C40   117.53  3.000
 OLY  C41   C38  C39   120.30  3.000
 OLY  C40   C38  C39    59.55  3.000
 OLY  S35   C38  C39   114.03  3.000
 OLY  H392  C39  H391  114.36  3.000
 OLY  H392  C39  C40   117.94  3.000
 OLY  H391  C39  C40   119.42  3.000
 OLY  H392  C39  C38   119.33  3.000
 OLY  H391  C39  C38   115.29  3.000
 OLY  C40   C39  C38    59.92  3.000
 OLY  H402  C40  H401  114.62  3.000
 OLY  H402  C40  C39   119.02  3.000
 OLY  H401  C40  C39   117.94  3.000
 OLY  H402  C40  C38   115.34  3.000
 OLY  H401  C40  C38   118.85  3.000
 OLY  C39   C40  C38    60.53  3.000
 OLY  H413  C41  H411  108.82  3.000
 OLY  H413  C41  H412  107.77  3.000
 OLY  H411  C41  H412  107.46  3.000
 OLY  H413  C41  C38   111.85  3.000
 OLY  H411  C41  C38   111.88  3.000
 OLY  H412  C41  C38   108.89  3.000
 OLY  H421  C42  C47   114.08  3.000
 OLY  H421  C42  C43   114.40  3.000
 OLY  C47   C42  C43   121.79  3.000
 OLY  H421  C42  C09   109.59  3.000
 OLY  C43   C42  C09   126.40  3.000
 OLY  C47   C42  C09    59.70  3.000
 OLY  H431  C43  C44   118.00  3.000
 OLY  H431  C43  C42   117.14  3.000
 OLY  C44   C43  C42   124.72  3.000
 OLY  H441  C44  C45   115.62  3.000
 OLY  H441  C44  C43   116.72  3.000
 OLY  C45   C44  C43   127.66  3.000
 OLY  H452  C45  H451  105.59  3.000
 OLY  H452  C45  C46   108.03  3.000
 OLY  H451  C45  C46   109.32  3.000
 OLY  H452  C45  C44   109.27  3.000
 OLY  H451  C45  C44   110.60  3.000
 OLY  C46   C45  C44   113.69  3.000
 OLY  H461  C46  H462  106.13  3.000
 OLY  H461  C46  C48   109.10  3.000
 OLY  H462  C46  C48   110.89  3.000
 OLY  H461  C46  C45   110.04  3.000
 OLY  H462  C46  C45   109.47  3.000
 OLY  C48   C46  C45   111.09  3.000
 OLY  H471  C47  H472  114.63  3.000
 OLY  H471  C47  C42   117.90  3.000
 OLY  H472  C47  C42   119.14  3.000
 OLY  H471  C47  C09   116.61  3.000
 OLY  H472  C47  C09   116.90  3.000
 OLY  C42   C47  C09    61.37  3.000
 OLY  H482  C48  H481  106.07  3.000
 OLY  H482  C48  C46   108.91  3.000
 OLY  H481  C48  C46   110.62  3.000
 OLY  H482  C48  C17   110.13  3.000
 OLY  H481  C48  C17   110.15  3.000
 OLY  C46   C48  C17   110.84  3.000
 OLY  N50   C49  C57   113.18  3.000
 OLY  N50   C49  C54   109.22  3.000
 OLY  C57   C49  C54   104.37  3.000
 OLY  N50   C49  C14   110.89  3.000
 OLY  C57   C49  C14   111.82  3.000
 OLY  C54   C49  C14   106.94  3.000
 OLY  H541  C54  H542  106.42  3.000
 OLY  H541  C54  C55   114.18  3.000
 OLY  H542  C54  C55   108.71  3.000
 OLY  H541  C54  C49   112.09  3.000
 OLY  H542  C54  C49   109.70  3.000
 OLY  C55   C54  C49   105.69  3.000
 OLY  H552  C55  H551  107.42  3.000
 OLY  H552  C55  C56   110.20  3.000
 OLY  H551  C55  C56   113.66  3.000
 OLY  H552  C55  C54   110.63  3.000
 OLY  H551  C55  C54   112.24  3.000
 OLY  C56   C55  C54   102.69  3.000
 OLY  H561  C56  H562  107.31  3.000
 OLY  H561  C56  C57   112.29  3.000
 OLY  H562  C56  C57   110.89  3.000
 OLY  H561  C56  C55   113.24  3.000
 OLY  H562  C56  C55   110.14  3.000
 OLY  C57   C56  C55   103.01  3.000
 OLY  H572  C57  H571  107.37  3.000
 OLY  H572  C57  C56   113.38  3.000
 OLY  H571  C57  C56   108.69  3.000
 OLY  H572  C57  C49   113.09  3.000
 OLY  H571  C57  C49   108.18  3.000
 OLY  C56   C57  C49   105.97  3.000
 OLY  H583  C58  H581  109.19  3.000
 OLY  H583  C58  H582  109.18  3.000
 OLY  H581  C58  H582  109.21  3.000
 OLY  H583  C58  O53   105.84  3.000
 OLY  H581  C58  O53   111.77  3.000
 OLY  H582  C58  O53   111.55  3.000
 OLY  C04   N05  C01   113.51  3.000
 OLY  C04   N05  C10   126.31  3.000
 OLY  C01   N05  C10   118.80  3.000
 OLY  H081  N08  C09   118.42  3.000
 OLY  H081  N08  C06   119.47  3.000
 OLY  C09   N08  C06   120.09  3.000
 OLY  H131  N13  C14   118.64  3.000
 OLY  H131  N13  C11   119.03  3.000
 OLY  C14   N13  C11   122.20  3.000
 OLY  C19   N20  C21   118.59  3.000
 OLY  C24   N23  C22   120.07  3.000
 OLY  H331  N33  S35   115.31  3.000
 OLY  H331  N33  C32   119.51  3.000
 OLY  S35   N33  C32   125.18  3.000
 OLY  H501  N50  C51   118.67  3.000
 OLY  H501  N50  C49   118.62  3.000
 OLY  C51   N50  C49   120.87  3.000
 OLY  C19   O18  C03   118.55  3.000
 OLY  C30   O29  C26   118.03  3.000
 OLY  C58   O53  C51   116.89  3.000
 OLY  O37   S35  O36   119.28  3.000
 OLY  O36   S35  N33   109.10  3.000
 OLY  O37   S35  N33   103.29  3.000
 OLY  O36   S35  C38   110.13  3.000
 OLY  N33   S35  C38   105.01  3.000
 OLY  O37   S35  C38   108.94  3.000
 OLY  H312  C31  H313  108.40  3.000
 OLY  H312  C31  H311  106.97  3.000
 OLY  H313  C31  H311  108.56  3.000
 OLY  H312  C31  C24   111.41  3.000
 OLY  H313  C31  C24   110.00  3.000
 OLY  H311  C31  C24   111.39  3.000
 OLY  O53   C51  O52   124.53  3.000
 OLY  O53   C51  N50   111.23  3.000
 OLY  O52   C51  N50   124.22  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
 OLY  CONST_01  C24   N23  C22  C21     0.00   0.0  0
 OLY  CONST_02  C24   C19  N20  C21     0.00   0.0  0
 OLY  CONST_03  C19   C24  N23  C22     0.00   0.0  0
 OLY  CONST_04  C19   N20  C21  C22     0.00   0.0  0
 OLY  CONST_05  N23   C24  C19  N20     0.00   0.0  0
 OLY  CONST_06  N23   C22  C21  N20     0.00   0.0  0
 OLY  CONST_07  C09   N08  C06  C01   180.00   0.0  0
 OLY  CONST_09  C11   C10  N05  C04     0.00   0.0  0
 OLY  CONST_10  O18   C19  N20  C21   180.00   0.0  0
 OLY  CONST_11  C31   C24  N23  C22   180.00   0.0  0
 OLY  CONST_12  N20   C19  C24  C31   180.00   0.0  0
 OLY  CONST_13  O18   C19  C24  N23   180.00   0.0  0
 OLY  CONST_14  O12   C10  N05  C01     0.00   0.0  0
 OLY  CONST_15  O12   C10  N05  C04   180.00   0.0  0
 OLY  CONST_16  O07   C06  N08  C09     0.00   0.0  0
 OLY  CONST_17  H081  N08  C06  C01     0.00   0.0  0
 OLY  CONST_18  C49   C14  N13  C11   180.00   0.0  0
 OLY  CONST_19  S35   N33  C32  C09   180.00   0.0  0
 OLY  CONST_20  O15   C14  N13  C11     0.00   0.0  0
 OLY  CONST_21  H331  N33  C32  C09     0.00   0.0  0
 OLY  CONST_22  H131  N13  C14  C49     0.00   0.0  0
 OLY  CONST_23  S35   N33  C32  O34     0.00   0.0  0
 OLY  Var_01    C45   C44  C43  C42    -3.64   0.0  0
 OLY  Var_02    C03   C04  N05  C10   155.67  30.0  3
 OLY  Var_03    C45   C46  C48  C17   -76.66  30.0  1
 OLY  Var_04    C27   C28  C22  C21     2.05  30.0  1
 OLY  Var_05    C27   C26  C25  C21     1.97  30.0  1
 OLY  Var_06    C26   C27  C28  C22    -2.33  30.0  1
 OLY  Var_07    C26   C25  C21  C22    -2.20  30.0  1
 OLY  Var_08    C25   C26  C27  C28     0.30  30.0  1
 OLY  Var_09    C47   C09  N08  C06   141.07  30.0  1
 OLY  Var_10    C43   C42  C47  C09  -116.52  30.0  3
 OLY  Var_11    C44   C43  C42  C09   138.93  30.0  1
 OLY  Var_12    C48   C17  C16  C11  -165.31  30.0  1
 OLY  Var_13    C46   C48  C17  C16   152.45  30.0  1
 OLY  Var_14    N08   C09  C47  C42  -105.29  30.0  3
 OLY  Var_15    C46   C45  C44  C43  -134.79  30.0  1
 OLY  Var_16    C48   C46  C45  C44   159.63  30.0  1
 OLY  Var_17    C56   C55  C54  C49    35.65  30.0  1
 OLY  Var_18    C55   C56  C57  C49    34.36  30.0  1
 OLY  Var_19    C57   C56  C55  C54   -43.10  30.0  1
 OLY  Var_20    N20   C19  O18  C03    11.24  30.0  2
 OLY  Var_21    S35   C38  C40  C39  -103.07  30.0  1
 OLY  Var_22    H431  C43  C44  C45  -179.22   0.0  0
 OLY  Var_23    H391  C39  C40  C38  -103.89  30.0  1
 OLY  Var_24    O37   S35  C38  C39    89.40  30.0  2
 OLY  Var_25    O34   C32  C09  C42    16.04  30.0  3
 OLY  Var_26    H311  C31  C24  C19    56.00  30.0  2
 OLY  Var_27    H412  C41  C38  C39    36.97  30.0  3
 OLY  Var_28    C38   S35  N33  C32    70.99  30.0  3
 OLY  Var_29    O52   C51  N50  C49    -9.47  30.0  2
 OLY  Var_30    H303  C30  O29  C26    60.42  30.0  3
 OLY  Var_31    N50   C51  O53  C58   177.72  30.0  1
 OLY  Var_32    H582  C58  O53  C51   -64.15  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
 OLY  chir_01  C01  C06  N05  C02  negativ
 OLY  chir_02  C03  O18  C02  C04  positiv
 OLY  chir_04  C11  N13  C10  C16  positiv
 OLY  chir_07  C49  C57  C54  C14  negativ
 OLY  chir_08  C09  C42  N08  C32  both
 OLY  chir_09  C38  C41  C39  C40  both
 OLY  chir_10  C42  C47  C09  C43  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
 OLY  plan-1  C42   0.020
 OLY  plan-1  C43   0.020
 OLY  plan-1  C44   0.020
 OLY  plan-1  C45   0.020
 OLY  plan-1  H431  0.020
 OLY  plan-1  H441  0.020
 OLY  plan-2  N50   0.020
 OLY  plan-2  O52   0.020
 OLY  plan-2  O53   0.020
 OLY  plan-2  C51   0.020
 OLY  plan-3  C10   0.020
 OLY  plan-3  C01   0.020
 OLY  plan-3  C04   0.020
 OLY  plan-3  C11   0.020
 OLY  plan-3  N05   0.020
 OLY  plan-3  O12   0.020
 OLY  plan-4  C21   0.020
 OLY  plan-4  C22   0.020
 OLY  plan-4  C24   0.020
 OLY  plan-4  C28   0.020
 OLY  plan-4  C19   0.020
 OLY  plan-4  C25   0.020
 OLY  plan-4  N20   0.020
 OLY  plan-4  N23   0.020
 OLY  plan-4  O18   0.020
 OLY  plan-4  C31   0.020
 OLY  plan-5  C01   0.020
 OLY  plan-5  C06   0.020
 OLY  plan-5  C09   0.020
 OLY  plan-5  N08   0.020
 OLY  plan-5  O07   0.020
 OLY  plan-5  H081  0.020
 OLY  plan-6  C11   0.020
 OLY  plan-6  C14   0.020
 OLY  plan-6  C49   0.020
 OLY  plan-6  N13   0.020
 OLY  plan-6  O15   0.020
 OLY  plan-6  H131  0.020
 OLY  plan-7  C09   0.020
 OLY  plan-7  C32   0.020
 OLY  plan-7  N33   0.020
 OLY  plan-7  O34   0.020
 OLY  plan-7  S35   0.020
 OLY  plan-7  H331  0.020

