# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:47:38 2022
#   Inital geometry file: a 234 line input string
#   Ligand name: (3R,4R,5E,10E,12E,14S,26R,26aS)-26-{[2-(diethylamino)ethyl]sulfonyl}-14-hydroxy-4,12-dimethyl-3-(1-methylethyl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CC[S](=O)(=O)[C@@H]1CCN2[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC/C=C/C(=C/[C@@H](O)CC(=O)Cc3occ(n3)C2=O)C
#
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
 DOL  DOL  "5-(2-DIETHYLAMINO-ETHANESULFONYL)-21-HYDROXY-10-ISOPROPYL-11,19-DIMETHYL-9,26-DIOXA-3,15,28-TRIAZA-TRICYCLO[23.2.1.00,255]OCTACOSA-1(27),12,17,19,25(28)-PENTAENE-2,8,14,23-TETRAONE"
  ligand  98  48  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DOL
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
 DOL  O7    O  O     0  -0.445   0.5802  -0.7819  -1.2024
 DOL  C6    C  C     0   0.501  -0.1416   0.0682  -0.7123
 DOL  N5    N  NT    0  -0.497  -0.0969   0.3430   0.6126
 DOL  C4    C  CH2   0  -0.311  -0.9372   1.2350   1.3875
 DOL  C3    C  CH2   0  -0.463  -0.8239   0.6673   2.7932
 DOL  C2    C  CH1   0  -0.487   0.6119   0.1499   2.8486
 DOL  S39   S  S     0   1.206   0.7901  -1.3013   3.9029
 DOL  O41   O  OS    0  -0.670   2.1979  -1.6936   3.9169
 DOL  O40   O  OS    0  -0.672  -0.1897  -2.2980   3.4662
 DOL  C42   C  CH2   0  -0.606   0.3365  -0.7108   5.5276
 DOL  C43   C  CH2   0  -0.286   0.5006  -1.8228   6.5635
 DOL  N44   N  NT    0  -0.413   0.0270  -1.3630   7.8543
 DOL  C47   C  CH2   0  -0.292  -1.4192  -1.4952   7.9748
 DOL  C48   C  CH3   0  -0.665  -2.0118  -0.5790   9.0321
 DOL  C45   C  CH2   0  -0.289   0.7422  -2.0053   8.9499
 DOL  C46   C  CH3   0  -0.663   2.1252  -1.4155   9.1693
 DOL  C1    C  CH1   0  -0.158   0.9741  -0.2306   1.3916
 DOL  C8    C  CR5   0   0.030  -1.0732   0.8408  -1.5616
 DOL  C12   C  CR15  0  -0.015  -1.6245   2.0717  -1.4186
 DOL  O11   O  O     0  -0.397  -2.2850   2.3548  -2.5556
 DOL  N9    N  N     0  -0.366  -1.4005   0.3624  -2.8099
 DOL  C10   C  CR5   0   0.506  -2.1112   1.2806  -3.3514
 DOL  C13   C  CH2   0  -0.698  -2.7151   1.2838  -4.7015
 DOL  C14   C  C     0   0.430  -4.0319   0.5363  -4.7862
 DOL  O15   O  O     0  -0.381  -4.6588   0.2398  -3.7985
 DOL  C16   C  CH2   0  -0.606  -4.4924   0.1970  -6.1799
 DOL  C17   C  CH1   0   0.011  -4.1561  -1.2680  -6.5606
 DOL  O18   O  OH1   0  -0.650  -4.8883  -2.1930  -5.8055
 DOL  C19   C  C1    0  -0.362  -2.6758  -1.4962  -6.4620
 DOL  C20   C  C     0   0.163  -1.9189  -2.0275  -5.4880
 DOL  C21   C  CH3   0  -0.787  -2.4078  -2.6234  -4.2016
 DOL  C22   C  C1    0  -0.266  -0.4650  -1.9653  -5.6708
 DOL  C23   C  C1    0  -0.181   0.4433  -2.3223  -4.7636
 DOL  C24   C  CH2   0  -0.353   1.9222  -2.2225  -4.9751
 DOL  N25   N  NH1   0  -0.651   2.6060  -1.5931  -3.8677
 DOL  C26   C  C     0   0.587   2.6173  -0.2615  -3.6628
 DOL  O27   O  O     0  -0.497   2.1459   0.5383  -4.4588
 DOL  C28   C  C1    0  -0.382   3.3275   0.1440  -2.4241
 DOL  C29   C  C1    0  -0.107   3.4866   1.4171  -2.0784
 DOL  C30   C  CH1   0  -0.359   4.2629   1.8459  -0.8713
 DOL  C31   C  CH3   0  -0.674   5.3448   2.8601  -1.2433
 DOL  C32   C  CH1   0   0.065   3.3998   2.3642   0.2976
 DOL  C33   C  CH1   0  -0.272   2.8692   3.7973   0.2214
 DOL  C35   C  CH3   0  -0.673   1.9376   4.0733  -0.9561
 DOL  C34   C  CH3   0  -0.663   2.2068   4.1845   1.5438
 DOL  O36   O  O2    0  -0.449   2.2428   1.5322   0.4993
 DOL  C37   C  C     0   0.610   2.3452   0.3440   1.0500
 DOL  O38   O  O     0  -0.435   3.3715  -0.2157   1.3351
 DOL  HC41  H  HCH2  0   0.287  -1.9665   1.2171   1.0346
 DOL  HC42  H  HCH2  0   0.257  -0.5764   2.2677   1.3518
 DOL  HC31  H  HCH2  0   0.279  -1.5386  -0.1479   2.9131
 DOL  HC3A  H  HCH2  0   0.290  -1.0202   1.4160   3.5577
 DOL  HC2   H  HCH1  0   0.346   1.2865   0.9061   3.2583
 DOL  H421  H  HCH2  0   0.307  -0.6945  -0.3595   5.4644
 DOL  H422  H  HCH2  0   0.309   0.9814   0.1371   5.7623
 DOL  H431  H  HCH2  0   0.262   1.5587  -2.0727   6.6343
 DOL  H432  H  HCH2  0   0.234  -0.0187  -2.7349   6.2358
 DOL  H471  H  HCH2  0   0.204  -1.7108  -2.5396   8.1714
 DOL  H472  H  HCH2  0   0.231  -1.8698  -1.2361   7.0140
 DOL  H481  H  HCH3  0   0.229  -3.0984  -0.6679   9.0379
 DOL  H482  H  HCH3  0   0.224  -1.6626  -0.8189  10.0369
 DOL  H483  H  HCH3  0   0.223  -1.7561   0.4607   8.8268
 DOL  H451  H  HCH2  0   0.233   0.1622  -1.8680   9.8633
 DOL  H452  H  HCH2  0   0.203   0.8135  -3.0940   8.7981
 DOL  H461  H  HCH3  0   0.227   2.6228  -1.9175   9.9995
 DOL  H462  H  HCH3  0   0.223   2.7679  -1.5232   8.2943
 DOL  H463  H  HCH3  0   0.223   2.0569  -0.3534   9.4052
 DOL  HC1   H  HCH1  0   0.318   1.0235  -1.3132   1.2468
 DOL  HC12  H  HCR5  0   0.312  -1.6224   2.8294  -0.6537
 DOL  H131  H  HCH2  0   0.315  -2.0097   0.8431  -5.4074
 DOL  H132  H  HCH2  0   0.323  -2.8981   2.3062  -5.0476
 DOL  H161  H  HCH2  0   0.269  -4.0198   0.8586  -6.9089
 DOL  H162  H  HCH2  0   0.283  -5.5728   0.3461  -6.2568
 DOL  HC17  H  HCH1  0   0.240  -4.4207  -1.3530  -7.6245
 DOL  HO18  H  HOH1  0   0.455  -5.8235  -1.9815  -5.8925
 DOL  HC19  H  H     0   0.251  -2.1466  -1.0765  -7.3141
 DOL  H211  H  HCH3  0   0.229  -2.0730  -3.6593  -4.1076
 DOL  H212  H  HCH3  0   0.261  -1.9791  -2.0695  -3.3655
 DOL  H213  H  HCH3  0   0.261  -3.4860  -2.6025  -4.1084
 DOL  HC22  H  H     0   0.224  -0.1187  -1.5543  -6.6165
 DOL  HC23  H  H     0   0.238   0.1371  -2.7058  -3.7969
 DOL  H241  H  HCH2  0   0.246   2.1453  -1.6871  -5.8994
 DOL  H242  H  HCH2  0   0.258   2.3509  -3.2220  -5.0802
 DOL  HN25  H  HNH1  0   0.396   2.9456  -2.1928  -3.1345
 DOL  HC28  H  H     0   0.246   3.7472  -0.6424  -1.8042
 DOL  HC29  H  H     0   0.244   3.0647   2.1866  -2.7166
 DOL  HC30  H  HCH1  0   0.263   4.7741   0.9595  -0.4890
 DOL  H311  H  HCH3  0   0.248   6.0696   2.4013  -1.9154
 DOL  H312  H  HCH3  0   0.230   4.9387   3.7381  -1.7472
 DOL  H313  H  HCH3  0   0.239   5.8860   3.2009  -0.3588
 DOL  HC32  H  HCH1  0   0.255   4.0275   2.2995   1.1938
 DOL  HC33  H  HCH1  0   0.249   3.7498   4.4377   0.1158
 DOL  H351  H  HCH3  0   0.237   1.4800   5.0576  -0.8475
 DOL  H352  H  HCH3  0   0.232   2.4640   4.0760  -1.9093
 DOL  H353  H  HCH3  0   0.226   1.1312   3.3420  -1.0241
 DOL  H341  H  HCH3  0   0.226   1.2929   3.6183   1.7310
 DOL  H342  H  HCH3  0   0.230   2.8787   4.0232   2.3889
 DOL  H343  H  HCH3  0   0.235   1.9374   5.2410   1.5353

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
 DOL  O7   C6    double    1.218  0.020  1.218
 DOL  C6   N5    single    1.354  0.020  1.354
 DOL  C6   C8    single    1.479  0.020  1.479
 DOL  N5   C4    single    1.450  0.020  1.450
 DOL  N5   C1    single    1.443  0.020  1.443
 DOL  C4   C3    single    1.520  0.020  1.520
 DOL  C4   HC41  single    0.970  0.020  1.090
 DOL  C4   HC42  single    0.970  0.020  1.090
 DOL  C3   C2    single    1.527  0.020  1.527
 DOL  C3   HC31  single    0.970  0.020  1.090
 DOL  C3   HC3A  single    0.970  0.020  1.090
 DOL  C2   S39   single    1.803  0.020  1.803
 DOL  C2   C1    single    1.549  0.020  1.549
 DOL  C2   HC2   single    0.970  0.020  1.090
 DOL  S39  O41   double    1.462  0.020  1.462
 DOL  S39  O40   double    1.464  0.020  1.464
 DOL  S39  C42   single    1.787  0.020  1.787
 DOL  C42  C43   single    1.529  0.020  1.529
 DOL  C42  H421  single    0.970  0.020  1.090
 DOL  C42  H422  single    0.970  0.020  1.090
 DOL  C43  N44   single    1.450  0.020  1.450
 DOL  C43  H431  single    0.970  0.020  1.090
 DOL  C43  H432  single    0.970  0.020  1.090
 DOL  N44  C47   single    1.457  0.020  1.457
 DOL  N44  C45   single    1.458  0.020  1.458
 DOL  C47  C48   single    1.519  0.020  1.519
 DOL  C47  H471  single    0.970  0.020  1.090
 DOL  C47  H472  single    0.970  0.020  1.090
 DOL  C48  H481  single    0.970  0.020  1.090
 DOL  C48  H482  single    0.970  0.020  1.090
 DOL  C48  H483  single    0.970  0.020  1.090
 DOL  C45  C46   single    1.519  0.020  1.519
 DOL  C45  H451  single    0.970  0.020  1.090
 DOL  C45  H452  single    0.970  0.020  1.090
 DOL  C46  H461  single    0.970  0.020  1.090
 DOL  C46  H462  single    0.970  0.020  1.090
 DOL  C46  H463  single    0.970  0.020  1.090
 DOL  C1   C37   single    1.525  0.020  1.525
 DOL  C1   HC1   single    0.970  0.020  1.090
 DOL  C8   C12   aromatic  1.356  0.020  1.356
 DOL  C8   N9    aromatic  1.376  0.020  1.376
 DOL  C12  O11   aromatic  1.345  0.020  1.345
 DOL  C12  HC12  single    0.930  0.020  1.080
 DOL  O11  C10   aromatic  1.348  0.020  1.348
 DOL  N9   C10   aromatic  1.281  0.020  1.281
 DOL  C10  C13   single    1.479  0.020  1.479
 DOL  C13  C14   single    1.517  0.020  1.517
 DOL  C13  H131  single    0.970  0.020  1.090
 DOL  C13  H132  single    0.970  0.020  1.090
 DOL  C14  O15   double    1.207  0.020  1.207
 DOL  C14  C16   single    1.507  0.020  1.507
 DOL  C16  C17   single    1.551  0.020  1.551
 DOL  C16  H161  single    0.970  0.020  1.090
 DOL  C16  H162  single    0.970  0.020  1.090
 DOL  C17  O18   single    1.401  0.020  1.401
 DOL  C17  C19   single    1.501  0.020  1.501
 DOL  C17  HC17  single    0.970  0.020  1.090
 DOL  O18  HO18  single    0.850  0.020  0.980
 DOL  C19  C20   double    1.343  0.020  1.343
 DOL  C19  HC19  single    0.930  0.020  1.080
 DOL  C20  C21   single    1.500  0.020  1.500
 DOL  C20  C22   single    1.467  0.020  1.467
 DOL  C21  H211  single    0.970  0.020  1.090
 DOL  C21  H212  single    0.970  0.020  1.090
 DOL  C21  H213  single    0.970  0.020  1.090
 DOL  C22  C23   double    1.332  0.020  1.332
 DOL  C22  HC22  single    0.930  0.020  1.080
 DOL  C23  C24   single    1.497  0.020  1.497
 DOL  C23  HC23  single    0.930  0.020  1.080
 DOL  C24  N25   single    1.446  0.020  1.446
 DOL  C24  H241  single    0.970  0.020  1.090
 DOL  C24  H242  single    0.970  0.020  1.090
 DOL  N25  C26   single    1.347  0.020  1.347
 DOL  N25  HN25  single    0.860  0.020  1.020
 DOL  C26  O27   double    1.223  0.020  1.223
 DOL  C26  C28   single    1.484  0.020  1.484
 DOL  C28  C29   double    1.329  0.020  1.329
 DOL  C28  HC28  single    0.930  0.020  1.080
 DOL  C29  C30   single    1.498  0.020  1.498
 DOL  C29  HC29  single    0.930  0.020  1.080
 DOL  C30  C31   single    1.529  0.020  1.529
 DOL  C30  C32   single    1.543  0.020  1.543
 DOL  C30  HC30  single    0.970  0.020  1.090
 DOL  C31  H311  single    0.970  0.020  1.090
 DOL  C31  H312  single    0.970  0.020  1.090
 DOL  C31  H313  single    0.970  0.020  1.090
 DOL  C32  C33   single    1.530  0.020  1.530
 DOL  C32  O36   single    1.439  0.020  1.439
 DOL  C32  HC32  single    0.970  0.020  1.090
 DOL  C33  C35   single    1.527  0.020  1.527
 DOL  C33  C34   single    1.529  0.020  1.529
 DOL  C33  HC33  single    0.970  0.020  1.090
 DOL  C35  H351  single    0.970  0.020  1.090
 DOL  C35  H352  single    0.970  0.020  1.090
 DOL  C35  H353  single    0.970  0.020  1.090
 DOL  C34  H341  single    0.970  0.020  1.090
 DOL  C34  H342  single    0.970  0.020  1.090
 DOL  C34  H343  single    0.970  0.020  1.090
 DOL  O36  C37   single    1.314  0.020  1.314
 DOL  C37  O38   double    1.203  0.020  1.203

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
 DOL  C8    C6   N5    118.48  3.000
 DOL  C8    C6   O7    120.45  3.000
 DOL  N5    C6   O7    121.06  3.000
 DOL  C1    N5   C4    112.71  3.000
 DOL  C1    N5   C6    118.17  3.000
 DOL  C4    N5   C6    128.96  3.000
 DOL  HC42  C4   HC41  108.46  3.000
 DOL  HC42  C4   C3    110.97  3.000
 DOL  HC41  C4   C3    111.36  3.000
 DOL  HC42  C4   N5    111.84  3.000
 DOL  HC41  C4   N5    111.39  3.000
 DOL  C3    C4   N5    102.78  3.000
 DOL  HC3A  C3   HC31  108.59  3.000
 DOL  HC3A  C3   C2    112.17  3.000
 DOL  HC31  C3   C2    111.04  3.000
 DOL  HC3A  C3   C4    112.29  3.000
 DOL  HC31  C3   C4    109.38  3.000
 DOL  C2    C3   C4    103.30  3.000
 DOL  HC2   C2   C1    112.23  3.000
 DOL  HC2   C2   S39   106.07  3.000
 DOL  C1    C2   S39   109.23  3.000
 DOL  HC2   C2   C3    111.07  3.000
 DOL  C1    C2   C3    105.60  3.000
 DOL  S39   C2   C3    112.76  3.000
 DOL  C42   S39  O40   109.04  3.000
 DOL  C42   S39  O41   108.93  3.000
 DOL  O40   S39  O41   117.69  3.000
 DOL  C42   S39  C2    103.92  3.000
 DOL  O40   S39  C2    107.91  3.000
 DOL  O41   S39  C2    108.48  3.000
 DOL  H422  C42  H421  108.71  3.000
 DOL  H422  C42  C43   110.87  3.000
 DOL  H421  C42  C43   112.02  3.000
 DOL  H422  C42  S39   107.60  3.000
 DOL  H421  C42  S39   107.07  3.000
 DOL  C43   C42  S39   110.39  3.000
 DOL  H432  C43  H431  106.73  3.000
 DOL  H432  C43  N44   111.97  3.000
 DOL  H431  C43  N44   109.40  3.000
 DOL  H432  C43  C42   110.54  3.000
 DOL  H431  C43  C42   108.37  3.000
 DOL  N44   C43  C42   109.73  3.000
 DOL  C45   N44  C47   112.64  3.000
 DOL  C45   N44  C43   111.66  3.000
 DOL  C47   N44  C43   111.65  3.000
 DOL  H472  C47  H471  105.81  3.000
 DOL  H472  C47  C48   107.95  3.000
 DOL  H471  C47  C48   110.13  3.000
 DOL  H472  C47  N44   108.37  3.000
 DOL  H471  C47  N44   111.30  3.000
 DOL  C48   C47  N44   112.95  3.000
 DOL  H483  C48  H482  107.95  3.000
 DOL  H483  C48  H481  108.21  3.000
 DOL  H482  C48  H481  107.23  3.000
 DOL  H483  C48  C47   110.64  3.000
 DOL  H482  C48  C47   112.56  3.000
 DOL  H481  C48  C47   110.08  3.000
 DOL  H452  C45  H451  105.92  3.000
 DOL  H452  C45  C46   110.16  3.000
 DOL  H451  C45  C46   108.32  3.000
 DOL  H452  C45  N44   111.33  3.000
 DOL  H451  C45  N44   108.24  3.000
 DOL  C46   C45  N44   112.59  3.000
 DOL  H463  C46  H462  107.86  3.000
 DOL  H463  C46  H461  108.20  3.000
 DOL  H462  C46  H461  107.24  3.000
 DOL  H463  C46  C45   110.64  3.000
 DOL  H462  C46  C45   112.46  3.000
 DOL  H461  C46  C45   110.28  3.000
 DOL  HC1   C1   C37   107.62  3.000
 DOL  HC1   C1   C2    112.23  3.000
 DOL  C37   C1   C2    109.17  3.000
 DOL  HC1   C1   N5    110.83  3.000
 DOL  C37   C1   N5    113.36  3.000
 DOL  C2    C1   N5    103.69  3.000
 DOL  N9    C8   C12   108.33  3.000
 DOL  N9    C8   C6    119.29  3.000
 DOL  C12   C8   C6    132.05  3.000
 DOL  HC12  C12  O11   116.96  3.000
 DOL  HC12  C12  C8    135.47  3.000
 DOL  O11   C12  C8    107.55  3.000
 DOL  C10   O11  C12   105.54  3.000
 DOL  C10   N9   C8    105.43  3.000
 DOL  C13   C10  N9    127.87  3.000
 DOL  C13   C10  O11   118.98  3.000
 DOL  N9    C10  O11   113.15  3.000
 DOL  H132  C13  H131  106.31  3.000
 DOL  H132  C13  C14   107.31  3.000
 DOL  H131  C13  C14   109.04  3.000
 DOL  H132  C13  C10   111.03  3.000
 DOL  H131  C13  C10   109.01  3.000
 DOL  C14   C13  C10   113.86  3.000
 DOL  C16   C14  O15   122.89  3.000
 DOL  C16   C14  C13   115.34  3.000
 DOL  O15   C14  C13   121.77  3.000
 DOL  H162  C16  H161  107.34  3.000
 DOL  H162  C16  C17   109.02  3.000
 DOL  H161  C16  C17   108.34  3.000
 DOL  H162  C16  C14   109.66  3.000
 DOL  H161  C16  C14   110.42  3.000
 DOL  C17   C16  C14   111.94  3.000
 DOL  HC17  C17  C19   106.80  3.000
 DOL  HC17  C17  O18   110.16  3.000
 DOL  C19   C17  O18   112.32  3.000
 DOL  HC17  C17  C16   104.98  3.000
 DOL  C19   C17  C16   109.96  3.000
 DOL  O18   C17  C16   112.23  3.000
 DOL  HO18  O18  C17   108.30  3.000
 DOL  HC19  C19  C20   116.54  3.000
 DOL  HC19  C19  C17   111.70  3.000
 DOL  C20   C19  C17   131.57  3.000
 DOL  C22   C20  C21   116.55  3.000
 DOL  C22   C20  C19   116.83  3.000
 DOL  C21   C20  C19   126.55  3.000
 DOL  H213  C21  H212  108.41  3.000
 DOL  H213  C21  H211  108.42  3.000
 DOL  H212  C21  H211  107.16  3.000
 DOL  H213  C21  C20   113.01  3.000
 DOL  H212  C21  C20   109.12  3.000
 DOL  H211  C21  C20   110.52  3.000
 DOL  HC22  C22  C23   118.44  3.000
 DOL  HC22  C22  C20   116.10  3.000
 DOL  C23   C22  C20   125.41  3.000
 DOL  HC23  C23  C24   115.37  3.000
 DOL  HC23  C23  C22   120.62  3.000
 DOL  C24   C23  C22   124.00  3.000
 DOL  H242  C24  H241  106.69  3.000
 DOL  H242  C24  N25   106.64  3.000
 DOL  H241  C24  N25   109.79  3.000
 DOL  H242  C24  C23   109.88  3.000
 DOL  H241  C24  C23   110.75  3.000
 DOL  N25   C24  C23   112.83  3.000
 DOL  HN25  N25  C26   118.38  3.000
 DOL  HN25  N25  C24   117.28  3.000
 DOL  C26   N25  C24   123.42  3.000
 DOL  C28   C26  O27   123.30  3.000
 DOL  C28   C26  N25   113.63  3.000
 DOL  O27   C26  N25   122.97  3.000
 DOL  HC28  C28  C29   119.94  3.000
 DOL  HC28  C28  C26   117.62  3.000
 DOL  C29   C28  C26   122.42  3.000
 DOL  HC29  C29  C30   118.19  3.000
 DOL  HC29  C29  C28   118.68  3.000
 DOL  C30   C29  C28   123.10  3.000
 DOL  HC30  C30  C32   105.62  3.000
 DOL  HC30  C30  C31   106.99  3.000
 DOL  C32   C30  C31   110.94  3.000
 DOL  HC30  C30  C29   106.99  3.000
 DOL  C32   C30  C29   114.63  3.000
 DOL  C31   C30  C29   111.14  3.000
 DOL  H313  C31  H312  107.91  3.000
 DOL  H313  C31  H311  107.55  3.000
 DOL  H312  C31  H311  107.56  3.000
 DOL  H313  C31  C30   111.15  3.000
 DOL  H312  C31  C30   112.52  3.000
 DOL  H311  C31  C30   109.96  3.000
 DOL  HC32  C32  O36   108.16  3.000
 DOL  HC32  C32  C33   107.14  3.000
 DOL  O36   C32  C33   105.64  3.000
 DOL  HC32  C32  C30   106.21  3.000
 DOL  O36   C32  C30   111.21  3.000
 DOL  C33   C32  C30   118.10  3.000
 DOL  HC33  C33  C34   106.50  3.000
 DOL  HC33  C33  C35   108.11  3.000
 DOL  C34   C33  C35   110.91  3.000
 DOL  HC33  C33  C32   105.90  3.000
 DOL  C34   C33  C32   110.15  3.000
 DOL  C35   C33  C32   114.79  3.000
 DOL  H353  C35  H352  107.73  3.000
 DOL  H353  C35  H351  107.53  3.000
 DOL  H352  C35  H351  106.71  3.000
 DOL  H353  C35  C33   112.21  3.000
 DOL  H352  C35  C33   112.37  3.000
 DOL  H351  C35  C33   110.02  3.000
 DOL  H343  C34  H342  107.53  3.000
 DOL  H343  C34  H341  107.29  3.000
 DOL  H342  C34  H341  107.81  3.000
 DOL  H343  C34  C33   110.23  3.000
 DOL  H342  C34  C33   111.44  3.000
 DOL  H341  C34  C33   112.32  3.000
 DOL  C37   O36  C32   121.26  3.000
 DOL  O38   C37  O36   125.92  3.000
 DOL  O38   C37  C1    122.58  3.000
 DOL  O36   C37  C1    111.38  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
 DOL  CONST_01  C10   O11  C12  C8      0.00   0.0  0
 DOL  CONST_02  O11   C10  N9   C8      0.00   0.0  0
 DOL  CONST_03  C10   N9   C8   C12     0.00   0.0  0
 DOL  CONST_04  N9    C10  O11  C12     0.00   0.0  0
 DOL  CONST_05  N9    C8   C12  O11     0.00   0.0  0
 DOL  CONST_06  C8    C6   N5   C4      0.00   0.0  0
 DOL  CONST_07  C8    C6   N5   C1    180.00   0.0  0
 DOL  CONST_08  C28   C26  N25  C24   180.00   0.0  0
 DOL  CONST_09  C4    N5   C6   O7    180.00   0.0  0
 DOL  CONST_10  C1    N5   C6   O7      0.00   0.0  0
 DOL  CONST_11  O27   C26  N25  C24     0.00   0.0  0
 DOL  CONST_12  HC12  C12  C8   C6      0.00   0.0  0
 DOL  CONST_13  HN25  N25  C26  C28     0.00   0.0  0
 DOL  Var_01    C22   C20  C19  C17  -173.61   0.0  0
 DOL  Var_02    C24   C23  C22  C20  -178.85   0.0  0
 DOL  Var_03    C30   C29  C28  C26  -176.63   0.0  0
 DOL  Var_04    C3    C4   N5   C6    155.94  30.0  3
 DOL  Var_05    C12   C8   C6   N5     24.62  30.0  1
 DOL  Var_06    C2    C3   C4   N5     34.22  30.0  1
 DOL  Var_07    C14   C13  C10  O11   -98.47  30.0  1
 DOL  Var_08    C16   C14  C13  C10  -164.30  30.0  1
 DOL  Var_09    C17   C16  C14  C13    99.00  30.0  1
 DOL  Var_10    C23   C22  C20  C19   173.33  30.0  1
 DOL  Var_11    N25   C24  C23  C22   131.91  30.0  1
 DOL  Var_12    C26   N25  C24  C23   -77.92  30.0  1
 DOL  Var_13    C29   C28  C26  N25   177.45  30.0  1
 DOL  Var_14    O38   C37  O36  C32    -6.42  30.0  1
 DOL  Var_15    HC19  C19  C20  C22     0.89   0.0  0
 DOL  Var_16    HC22  C22  C23  C24    -1.46   0.0  0
 DOL  Var_17    HC28  C28  C29  C30     1.74   0.0  0
 DOL  Var_18    H211  C21  C20  C19   122.23  30.0  3
 DOL  Var_19    C43   C42  S39  C2   -177.34  30.0  3
 DOL  Var_20    H351  C35  C33  C32   170.83  30.0  3
 DOL  Var_21    H341  C34  C33  C32   -67.31  30.0  3
 DOL  Var_22    N44   C43  C42  S39  -175.39  30.0  3
 DOL  Var_23    C47   N44  C43  C42    82.84  30.0  3
 DOL  Var_24    C48   C47  N44  C43  -158.15  30.0  3
 DOL  Var_25    C46   C45  N44  C43    77.38  30.0  3
 DOL  Var_26    H481  C48  C47  N44   176.32  30.0  3
 DOL  Var_27    H461  C46  C45  N44   179.61  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
 DOL  chir_01  C2   C3   S39  C1   negativ
 DOL  chir_02  C1   N5   C2   C37  positiv
 DOL  chir_03  C17  C16  O18  C19  positiv
 DOL  chir_04  C30  C29  C31  C32  negativ
 DOL  chir_05  C32  O36  C30  C33  negativ

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
 DOL  plan-1  C20   0.020
 DOL  plan-1  C22   0.020
 DOL  plan-1  C23   0.020
 DOL  plan-1  C24   0.020
 DOL  plan-1  HC22  0.020
 DOL  plan-1  HC23  0.020
 DOL  plan-2  C26   0.020
 DOL  plan-2  C28   0.020
 DOL  plan-2  C29   0.020
 DOL  plan-2  C30   0.020
 DOL  plan-2  HC28  0.020
 DOL  plan-2  HC29  0.020
 DOL  plan-3  C1    0.020
 DOL  plan-3  O36   0.020
 DOL  plan-3  C37   0.020
 DOL  plan-3  O38   0.020
 DOL  plan-4  C6    0.020
 DOL  plan-4  C8    0.020
 DOL  plan-4  C12   0.020
 DOL  plan-4  O11   0.020
 DOL  plan-4  N9    0.020
 DOL  plan-4  C10   0.020
 DOL  plan-4  C13   0.020
 DOL  plan-4  HC12  0.020
 DOL  plan-5  C24   0.020
 DOL  plan-5  N25   0.020
 DOL  plan-5  C26   0.020
 DOL  plan-5  O27   0.020
 DOL  plan-5  C28   0.020
 DOL  plan-5  HN25  0.020
 DOL  plan-6  O7    0.020
 DOL  plan-6  C6    0.020
 DOL  plan-6  N5    0.020
 DOL  plan-6  C4    0.020
 DOL  plan-6  C1    0.020
 DOL  plan-6  C8    0.020
 DOL  plan-7  C13   0.020
 DOL  plan-7  C14   0.020
 DOL  plan-7  O15   0.020
 DOL  plan-7  C16   0.020
 DOL  plan-8  C17   0.020
 DOL  plan-8  C19   0.020
 DOL  plan-8  C20   0.020
 DOL  plan-8  C21   0.020
 DOL  plan-8  C22   0.020
 DOL  plan-8  HC19  0.020

