# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 05:46:24 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 NOL  NOL  N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-[(1S)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}ethyl]-L-alaninamide  ligand  93  43  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_NOL
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
 NOL  C1    C  CR16  0  -0.286  -6.1081  -0.8292   2.5787
 NOL  C2    C  CR6   0   0.078  -6.4391  -0.5448   1.2561
 NOL  C3    C  CR16  0  -0.295  -7.6713   0.0375   0.9780
 NOL  C4    C  CR16  0  -0.241  -8.5624   0.3292   2.0028
 NOL  C5    C  CR16  0  -0.262  -8.2245   0.0431   3.3184
 NOL  C6    C  CR16  0  -0.243  -6.9946  -0.5374   3.6050
 NOL  C13   C  CH2   0  -0.245  -5.4672  -0.8376   0.1546
 NOL  O15   O  O2    0  -0.478  -4.5261   0.2421   0.1301
 NOL  C17   C  C     0   0.766  -3.4954   0.1247  -0.7117
 NOL  N19   N  NH1   0  -0.653  -2.7016   1.2171  -0.6640
 NOL  C21   C  CH1   0  -0.224  -1.3925   1.1636  -1.2530
 NOL  C23   C  C     0   0.582  -0.4932   0.2067  -0.4618
 NOL  N25   N  NH1   0  -0.627   0.5770  -0.2252  -1.1489
 NOL  C27   C  CH1   0  -0.244   1.5066  -1.2171  -0.6686
 NOL  C29   C  C     0   0.584   2.9302  -0.7245  -0.9095
 NOL  N31   N  NH1   0  -0.627   3.8102  -1.0563   0.0443
 NOL  C33   C  CH1   0  -0.134   5.2389  -0.8114  -0.0196
 NOL  C35   C  CH2   0  -0.144   5.9974  -2.1253   0.0823
 NOL  O39   O  OH1   0  -0.673   5.7162  -2.7231   1.3268
 NOL  C41   C  CH2   0  -0.412   5.6807   0.1961   1.0437
 NOL  C43   C  CH1   0  -0.429   4.9889   1.5415   0.9107
 NOL  C45   C  CH2   0  -0.476   5.2693   2.3143  -0.3785
 NOL  C47   C  CH2   0  -0.265   5.1537   3.7849   0.0315
 NOL  N49   N  NH1   0  -0.629   5.4690   3.7411   1.4428
 NOL  C51   C  C     0   0.566   5.3862   2.5236   2.0026
 NOL  O54   O  O     0  -0.496   5.5775   2.2579   3.1788
 NOL  O56   O  O     0  -0.495   3.2129  -0.1187  -1.9338
 NOL  C58   C  CH2   0  -0.406   1.3204  -2.5578  -1.3977
 NOL  C60   C  CH1   0  -0.240  -0.0821  -3.1499  -1.2829
 NOL  C62   C  CH2   0  -0.412  -0.2435  -4.3346  -2.2369
 NOL  C63   C  CH2   0  -0.431  -1.6505  -4.9205  -2.1707
 NOL  C64   C  CH2   0  -0.429  -2.0281  -5.3164  -0.7475
 NOL  C65   C  CH2   0  -0.438  -1.8512  -4.1452   0.2130
 NOL  C66   C  CH2   0  -0.424  -0.4381  -3.5740   0.1413
 NOL  O73   O  O     0  -0.476  -0.7509  -0.1162   0.6842
 NOL  C75   C  CH1   0   0.031  -0.7881   2.5754  -1.3267
 NOL  C77   C  CH3   0  -0.668  -1.5896   3.4615  -2.2708
 NOL  O79   O  O2    0  -0.509  -0.7842   3.1012  -0.0203
 NOL  C81   C  CT    0   0.208   0.3849   3.7367   0.5013
 NOL  C83   C  CH3   0  -0.679   0.8217   4.9125  -0.3692
 NOL  C85   C  CH3   0  -0.659  -0.0461   4.2357   1.8752
 NOL  C87   C  CH3   0  -0.696   1.5378   2.7470   0.6560
 NOL  O89   O  O     0  -0.504  -3.3208  -0.8265  -1.4439
 NOL  H1    H  HCR6  0   0.253  -5.1535  -1.2878   2.8092
 NOL  H3    H  HCR6  0   0.256  -7.9402   0.2608  -0.0476
 NOL  H4    H  HCR6  0   0.259  -9.5188   0.7801   1.7719
 NOL  H5    H  HCR6  0   0.259  -8.9178   0.2678   4.1187
 NOL  H6    H  HCR6  0   0.259  -6.7269  -0.7644   4.6287
 NOL  H131  H  HCH2  0   0.249  -5.9806  -0.9106  -0.8066
 NOL  H132  H  HCH2  0   0.248  -4.9497  -1.7825   0.3339
 NOL  HN19  H  HNH1  0   0.394  -2.8133   1.8425   0.1207
 NOL  H21   H  HCH1  0   0.284  -1.4788   0.7929  -2.2777
 NOL  HN25  H  HNH1  0   0.396   0.6746   0.0501  -2.1146
 NOL  H27   H  HCH1  0   0.277   1.3293  -1.3478   0.3993
 NOL  HN31  H  HNH1  0   0.398   3.4701  -1.5451   0.8585
 NOL  H33   H  HCH1  0   0.271   5.4536  -0.4062  -1.0098
 NOL  H351  H  HCH2  0   0.214   5.6964  -2.7704  -0.7519
 NOL  H352  H  HCH2  0   0.205   7.0683  -1.9177  -0.0394
 NOL  HO39  H  HOH1  0   0.461   6.1179  -3.5962   1.3413
 NOL  H411  H  HCH2  0   0.243   5.4927  -0.2080   2.0406
 NOL  H412  H  HCH2  0   0.236   6.7629   0.3332   0.9540
 NOL  H43   H  HCH1  0   0.292   3.9085   1.3917   1.0262
 NOL  H451  H  HCH2  0   0.246   6.2872   2.1044  -0.7180
 NOL  H452  H  HCH2  0   0.260   4.5903   2.0577  -1.1885
 NOL  H471  H  HCH2  0   0.255   5.8506   4.4265  -0.5070
 NOL  H472  H  HCH2  0   0.231   4.1450   4.1746  -0.1366
 NOL  HN49  H  HNH1  0   0.396   5.6240   4.5728   1.9913
 NOL  H581  H  HCH2  0   0.235   1.5614  -2.4068  -2.4555
 NOL  H582  H  HCH2  0   0.233   2.0545  -3.2726  -1.0112
 NOL  H60   H  HCH1  0   0.227  -0.8063  -2.3854  -1.5910
 NOL  H621  H  HCH2  0   0.222  -0.0204  -4.0191  -3.2607
 NOL  H622  H  HCH2  0   0.204   0.4928  -5.1079  -1.9855
 NOL  H631  H  HCH2  0   0.208  -2.3617  -4.1713  -2.5356
 NOL  H632  H  HCH2  0   0.223  -1.7328  -5.7800  -2.8408
 NOL  H641  H  HCH2  0   0.222  -3.0579  -5.6818  -0.7178
 NOL  H642  H  HCH2  0   0.205  -1.3947  -6.1490  -0.4210
 NOL  H651  H  HCH2  0   0.218  -2.5659  -3.3533  -0.0377
 NOL  H652  H  HCH2  0   0.220  -2.0782  -4.4560   1.2361
 NOL  H661  H  HCH2  0   0.200   0.2792  -4.3311   0.4821
 NOL  H662  H  HCH2  0   0.235  -0.3564  -2.7265   0.8240
 NOL  H75   H  HCH1  0   0.237   0.2249   2.4665  -1.7317
 NOL  H771  H  HCH3  0   0.244  -1.0935   4.4194  -2.4201
 NOL  H772  H  HCH3  0   0.228  -1.6912   2.9874  -3.2476
 NOL  H773  H  HCH3  0   0.232  -2.5894   3.6551  -1.8823
 NOL  H831  H  HCH3  0   0.236   0.0227   5.6483  -0.4761
 NOL  H832  H  HCH3  0   0.235   1.6776   5.4153   0.0847
 NOL  H833  H  HCH3  0   0.232   1.1309   4.5919  -1.3656
 NOL  H851  H  HCH3  0   0.233  -0.3782   3.4076   2.5037
 NOL  H852  H  HCH3  0   0.223   0.7847   4.7275   2.3809
 NOL  H853  H  HCH3  0   0.231  -0.8633   4.9539   1.7931
 NOL  H871  H  HCH3  0   0.233   1.9196   2.3916  -0.3034
 NOL  H872  H  HCH3  0   0.231   2.3652   3.2345   1.1727
 NOL  H873  H  HCH3  0   0.243   1.2371   1.8819   1.2480

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
 NOL  C1   C2    aromatic  1.393  0.020  1.393
 NOL  C1   C6    aromatic  1.387  0.020  1.387
 NOL  C1   H1    single    0.930  0.020  1.080
 NOL  C2   C3    aromatic  1.391  0.020  1.391
 NOL  C2   C13   single    1.498  0.020  1.498
 NOL  C3   C4    aromatic  1.389  0.020  1.389
 NOL  C3   H3    single    0.930  0.020  1.080
 NOL  C4   C5    aromatic  1.388  0.020  1.388
 NOL  C4   H4    single    0.930  0.020  1.080
 NOL  C5   C6    aromatic  1.390  0.020  1.390
 NOL  C5   H5    single    0.930  0.020  1.080
 NOL  C6   H6    single    0.930  0.020  1.080
 NOL  C13  O15   single    1.432  0.020  1.432
 NOL  C13  H131  single    0.970  0.020  1.090
 NOL  C13  H132  single    0.970  0.020  1.090
 NOL  O15  C17   single    1.336  0.020  1.336
 NOL  C17  N19   single    1.351  0.020  1.351
 NOL  C17  O89   double    1.213  0.020  1.213
 NOL  N19  C21   single    1.437  0.020  1.437
 NOL  N19  HN19  single    0.890  0.020  1.040
 NOL  C21  C23   single    1.533  0.020  1.533
 NOL  C21  C75   single    1.537  0.020  1.537
 NOL  C21  H21   single    0.970  0.020  1.090
 NOL  C23  N25   single    1.343  0.020  1.343
 NOL  C23  O73   double    1.218  0.020  1.218
 NOL  N25  C27   single    1.442  0.020  1.442
 NOL  N25  HN25  single    0.860  0.020  1.020
 NOL  C27  C29   single    1.525  0.020  1.525
 NOL  C27  C58   single    1.537  0.020  1.537
 NOL  C27  H27   single    0.970  0.020  1.090
 NOL  C29  N31   single    1.339  0.020  1.339
 NOL  C29  O56   double    1.223  0.020  1.223
 NOL  N31  C33   single    1.451  0.020  1.451
 NOL  N31  HN31  single    0.860  0.020  1.020
 NOL  C33  C35   single    1.521  0.020  1.521
 NOL  C33  C41   single    1.530  0.020  1.530
 NOL  C33  H33   single    0.970  0.020  1.090
 NOL  C35  O39   single    1.409  0.020  1.409
 NOL  C35  H351  single    0.970  0.020  1.090
 NOL  C35  H352  single    0.970  0.020  1.090
 NOL  O39  HO39  single    0.850  0.020  0.980
 NOL  C41  C43   single    1.519  0.020  1.519
 NOL  C41  H411  single    0.970  0.020  1.090
 NOL  C41  H412  single    0.970  0.020  1.090
 NOL  C43  C45   single    1.529  0.020  1.529
 NOL  C43  C51   single    1.521  0.020  1.521
 NOL  C43  H43   single    0.970  0.020  1.090
 NOL  C45  C47   single    1.531  0.020  1.531
 NOL  C45  H451  single    0.970  0.020  1.090
 NOL  C45  H452  single    0.970  0.020  1.090
 NOL  C47  N49   single    1.447  0.020  1.447
 NOL  C47  H471  single    0.970  0.020  1.090
 NOL  C47  H472  single    0.970  0.020  1.090
 NOL  N49  C51   single    1.343  0.020  1.343
 NOL  N49  HN49  single    0.860  0.020  1.020
 NOL  C51  O54   double    1.221  0.020  1.221
 NOL  C58  C60   single    1.527  0.020  1.527
 NOL  C58  H581  single    0.970  0.020  1.090
 NOL  C58  H582  single    0.970  0.020  1.090
 NOL  C60  C62   single    1.530  0.020  1.530
 NOL  C60  C66   single    1.528  0.020  1.528
 NOL  C60  H60   single    0.970  0.020  1.090
 NOL  C62  C63   single    1.526  0.020  1.526
 NOL  C62  H621  single    0.970  0.020  1.090
 NOL  C62  H622  single    0.970  0.020  1.090
 NOL  C63  C64   single    1.525  0.020  1.525
 NOL  C63  H631  single    0.970  0.020  1.090
 NOL  C63  H632  single    0.970  0.020  1.090
 NOL  C64  C65   single    1.525  0.020  1.525
 NOL  C64  H641  single    0.970  0.020  1.090
 NOL  C64  H642  single    0.970  0.020  1.090
 NOL  C65  C66   single    1.526  0.020  1.526
 NOL  C65  H651  single    0.970  0.020  1.090
 NOL  C65  H652  single    0.970  0.020  1.090
 NOL  C66  H661  single    0.970  0.020  1.090
 NOL  C66  H662  single    0.970  0.020  1.090
 NOL  C75  C77   single    1.523  0.020  1.523
 NOL  C75  O79   single    1.408  0.020  1.408
 NOL  C75  H75   single    0.970  0.020  1.090
 NOL  C77  H771  single    0.970  0.020  1.090
 NOL  C77  H772  single    0.970  0.020  1.090
 NOL  C77  H773  single    0.970  0.020  1.090
 NOL  O79  C81   single    1.429  0.020  1.429
 NOL  C81  C83   single    1.527  0.020  1.527
 NOL  C81  C85   single    1.524  0.020  1.524
 NOL  C81  C87   single    1.527  0.020  1.527
 NOL  C83  H831  single    0.970  0.020  1.090
 NOL  C83  H832  single    0.970  0.020  1.090
 NOL  C83  H833  single    0.970  0.020  1.090
 NOL  C85  H851  single    0.970  0.020  1.090
 NOL  C85  H852  single    0.970  0.020  1.090
 NOL  C85  H853  single    0.970  0.020  1.090
 NOL  C87  H871  single    0.970  0.020  1.090
 NOL  C87  H872  single    0.970  0.020  1.090
 NOL  C87  H873  single    0.970  0.020  1.090

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
 NOL  H1    C1   C6    119.64  3.000
 NOL  H1    C1   C2    119.85  3.000
 NOL  C6    C1   C2    120.51  3.000
 NOL  C13   C2   C3    120.64  3.000
 NOL  C13   C2   C1    120.28  3.000
 NOL  C3    C2   C1    119.07  3.000
 NOL  H3    C3   C4    119.73  3.000
 NOL  H3    C3   C2    119.69  3.000
 NOL  C4    C3   C2    120.58  3.000
 NOL  H4    C4   C5    120.21  3.000
 NOL  H4    C4   C3    119.80  3.000
 NOL  C5    C4   C3    119.99  3.000
 NOL  H5    C5   C6    120.07  3.000
 NOL  H5    C5   C4    120.14  3.000
 NOL  C6    C5   C4    119.79  3.000
 NOL  H6    C6   C5    120.10  3.000
 NOL  H6    C6   C1    119.84  3.000
 NOL  C5    C6   C1    120.05  3.000
 NOL  H132  C13  H131  108.03  3.000
 NOL  H132  C13  O15   110.10  3.000
 NOL  H131  C13  O15   110.13  3.000
 NOL  H132  C13  C2    110.84  3.000
 NOL  H131  C13  C2    110.80  3.000
 NOL  O15   C13  C2    106.95  3.000
 NOL  C17   O15  C13   116.83  3.000
 NOL  O89   C17  N19   124.80  3.000
 NOL  O89   C17  O15   124.08  3.000
 NOL  N19   C17  O15   111.10  3.000
 NOL  HN19  N19  C21   116.27  3.000
 NOL  HN19  N19  C17   117.60  3.000
 NOL  C21   N19  C17   119.39  3.000
 NOL  H21   C21  C75   107.31  3.000
 NOL  H21   C21  C23   108.57  3.000
 NOL  C75   C21  C23   111.55  3.000
 NOL  H21   C21  N19   108.96  3.000
 NOL  C75   C21  N19   110.10  3.000
 NOL  C23   C21  N19   110.25  3.000
 NOL  O73   C23  N25   124.37  3.000
 NOL  O73   C23  C21   121.80  3.000
 NOL  N25   C23  C21   113.83  3.000
 NOL  HN25  N25  C27   116.38  3.000
 NOL  HN25  N25  C23   118.62  3.000
 NOL  C27   N25  C23   124.37  3.000
 NOL  H27   C27  C58   109.89  3.000
 NOL  H27   C27  C29   110.19  3.000
 NOL  C58   C27  C29   108.65  3.000
 NOL  H27   C27  N25   107.69  3.000
 NOL  C58   C27  N25   111.33  3.000
 NOL  C29   C27  N25   109.08  3.000
 NOL  O56   C29  N31   124.55  3.000
 NOL  O56   C29  C27   120.52  3.000
 NOL  N31   C29  C27   114.88  3.000
 NOL  HN31  N31  C33   116.70  3.000
 NOL  HN31  N31  C29   118.25  3.000
 NOL  C33   N31  C29   125.01  3.000
 NOL  H33   C33  C41   109.23  3.000
 NOL  H33   C33  C35   106.47  3.000
 NOL  C41   C33  C35   112.23  3.000
 NOL  H33   C33  N31   107.24  3.000
 NOL  C41   C33  N31   111.40  3.000
 NOL  C35   C33  N31   110.02  3.000
 NOL  H352  C35  H351  107.14  3.000
 NOL  H352  C35  O39   111.90  3.000
 NOL  H351  C35  O39   111.56  3.000
 NOL  H352  C35  C33   108.41  3.000
 NOL  H351  C35  C33   108.69  3.000
 NOL  O39   C35  C33   109.04  3.000
 NOL  HO39  O39  C35   108.38  3.000
 NOL  H412  C41  H411  106.94  3.000
 NOL  H412  C41  C43   109.40  3.000
 NOL  H411  C41  C43   109.23  3.000
 NOL  H412  C41  C33   108.12  3.000
 NOL  H411  C41  C33   109.94  3.000
 NOL  C43   C41  C33   113.02  3.000
 NOL  H43   C43  C51   105.66  3.000
 NOL  H43   C43  C45   109.78  3.000
 NOL  C51   C43  C45   103.36  3.000
 NOL  H43   C43  C41   108.57  3.000
 NOL  C51   C43  C41   112.96  3.000
 NOL  C45   C43  C41   115.98  3.000
 NOL  H452  C45  H451  107.74  3.000
 NOL  H452  C45  C47   112.27  3.000
 NOL  H451  C45  C47   109.75  3.000
 NOL  H452  C45  C43   113.21  3.000
 NOL  H451  C45  C43   109.60  3.000
 NOL  C47   C45  C43   104.23  3.000
 NOL  H472  C47  H471  107.70  3.000
 NOL  H472  C47  N49   111.19  3.000
 NOL  H471  C47  N49   111.13  3.000
 NOL  H472  C47  C45   111.75  3.000
 NOL  H471  C47  C45   112.64  3.000
 NOL  N49   C47  C45   102.45  3.000
 NOL  HN49  N49  C51   122.05  3.000
 NOL  HN49  N49  C47   122.63  3.000
 NOL  C51   N49  C47   114.88  3.000
 NOL  O54   C51  N49   126.11  3.000
 NOL  O54   C51  C43   126.29  3.000
 NOL  N49   C51  C43   107.59  3.000
 NOL  H582  C58  H581  106.46  3.000
 NOL  H582  C58  C60   109.64  3.000
 NOL  H581  C58  C60   109.16  3.000
 NOL  H582  C58  C27   108.70  3.000
 NOL  H581  C58  C27   108.13  3.000
 NOL  C60   C58  C27   114.45  3.000
 NOL  H60   C60  C66   107.54  3.000
 NOL  H60   C60  C62   107.16  3.000
 NOL  C66   C60  C62   109.99  3.000
 NOL  H60   C60  C58   108.36  3.000
 NOL  C66   C60  C58   113.06  3.000
 NOL  C62   C60  C58   110.51  3.000
 NOL  H622  C62  H621  106.31  3.000
 NOL  H622  C62  C63   109.78  3.000
 NOL  H621  C62  C63   109.83  3.000
 NOL  H622  C62  C60   109.41  3.000
 NOL  H621  C62  C60   109.80  3.000
 NOL  C63   C62  C60   111.57  3.000
 NOL  H632  C63  H631  106.54  3.000
 NOL  H632  C63  C64   110.45  3.000
 NOL  H631  C63  C64   109.13  3.000
 NOL  H632  C63  C62   110.17  3.000
 NOL  H631  C63  C62   108.76  3.000
 NOL  C64   C63  C62   111.63  3.000
 NOL  H642  C64  H641  106.40  3.000
 NOL  H642  C64  C65   109.19  3.000
 NOL  H641  C64  C65   110.42  3.000
 NOL  H642  C64  C63   109.41  3.000
 NOL  H641  C64  C63   110.21  3.000
 NOL  C65   C64  C63   111.09  3.000
 NOL  H652  C65  H651  106.51  3.000
 NOL  H652  C65  C66   110.04  3.000
 NOL  H651  C65  C66   108.83  3.000
 NOL  H652  C65  C64   110.31  3.000
 NOL  H651  C65  C64   109.59  3.000
 NOL  C66   C65  C64   111.43  3.000
 NOL  H662  C66  H661  107.02  3.000
 NOL  H662  C66  C65   109.31  3.000
 NOL  H661  C66  C65   109.42  3.000
 NOL  H662  C66  C60   110.49  3.000
 NOL  H661  C66  C60   109.19  3.000
 NOL  C65   C66  C60   111.31  3.000
 NOL  H75   C75  O79   112.16  3.000
 NOL  H75   C75  C77   108.36  3.000
 NOL  O79   C75  C77   111.06  3.000
 NOL  H75   C75  C21   106.84  3.000
 NOL  O79   C75  C21   107.43  3.000
 NOL  C77   C75  C21   110.92  3.000
 NOL  H773  C77  H772  108.12  3.000
 NOL  H773  C77  H771  108.08  3.000
 NOL  H772  C77  H771  107.58  3.000
 NOL  H773  C77  C75   111.42  3.000
 NOL  H772  C77  C75   110.58  3.000
 NOL  H771  C77  C75   110.92  3.000
 NOL  C81   O79  C75   120.45  3.000
 NOL  C87   C81  C85   109.54  3.000
 NOL  C87   C81  C83   109.93  3.000
 NOL  C85   C81  C83   110.04  3.000
 NOL  C87   C81  O79   111.49  3.000
 NOL  C85   C81  O79   104.08  3.000
 NOL  C83   C81  O79   111.61  3.000
 NOL  H833  C83  H832  107.03  3.000
 NOL  H833  C83  H831  108.42  3.000
 NOL  H832  C83  H831  107.71  3.000
 NOL  H833  C83  C81   112.05  3.000
 NOL  H832  C83  C81   109.99  3.000
 NOL  H831  C83  C81   111.45  3.000
 NOL  H853  C85  H852  107.99  3.000
 NOL  H853  C85  H851  108.35  3.000
 NOL  H852  C85  H851  107.88  3.000
 NOL  H853  C85  C81   111.08  3.000
 NOL  H852  C85  C81   110.52  3.000
 NOL  H851  C85  C81   110.90  3.000
 NOL  H873  C87  H872  107.85  3.000
 NOL  H873  C87  H871  108.37  3.000
 NOL  H872  C87  H871  107.25  3.000
 NOL  H873  C87  C81   111.15  3.000
 NOL  H872  C87  C81   109.33  3.000
 NOL  H871  C87  C81   112.70  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
 NOL  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 NOL  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 NOL  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 NOL  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 NOL  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 NOL  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 NOL  CONST_07  C47   N49  C51  C43    0.00   0.0  0
 NOL  CONST_08  C13   C2   C3   C4   180.00   0.0  0
 NOL  CONST_09  C13   C2   C1   C6   180.00   0.0  0
 NOL  CONST_10  O54   C51  N49  C47  180.00   0.0  0
 NOL  CONST_11  H3    C3   C2   C1   180.00   0.0  0
 NOL  CONST_12  H5    C5   C6   C1   180.00   0.0  0
 NOL  CONST_13  H6    C6   C1   C2   180.00   0.0  0
 NOL  CONST_14  H4    C4   C3   C2   180.00   0.0  0
 NOL  CONST_15  H1    C1   C2   C3   180.00   0.0  0
 NOL  CONST_16  HN49  N49  C51  C43  180.00   0.0  0
 NOL  CONST_17  C27   N25  C23  C21  180.00   0.0  0
 NOL  CONST_18  O73   C23  N25  C27    0.00   0.0  0
 NOL  CONST_19  C33   N31  C29  C27  180.00   0.0  0
 NOL  CONST_20  O56   C29  N31  C33    0.00   0.0  0
 NOL  CONST_21  HN25  N25  C23  C21    0.00   0.0  0
 NOL  CONST_22  HN31  N31  C29  C27    0.00   0.0  0
 NOL  Var_01    N49   C47  C45  C43   25.98  30.0  1
 NOL  Var_02    C51   N49  C47  C45  -17.36  30.0  1
 NOL  Var_03    C64   C63  C62  C60  -55.43  30.0  1
 NOL  Var_04    C64   C65  C66  C60   56.42  30.0  1
 NOL  Var_05    C65   C64  C63  C62   54.21  30.0  1
 NOL  Var_06    C66   C65  C64  C63  -54.71  30.0  1
 NOL  Var_07    O15   C13  C2   C1   -80.74  30.0  2
 NOL  Var_08    N19   C17  O15  C13  178.52  30.0  3
 NOL  Var_09    C21   N19  C17  O15  165.81  30.0  2
 NOL  Var_10    C83   C81  O79  C75   57.78  30.0  3
 NOL  Var_11    H831  C83  C81  O79   57.14  30.0  3
 NOL  Var_12    H851  C85  C81  O79   59.28  30.0  3
 NOL  Var_13    H871  C87  C81  O79   68.07  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
 NOL  chir_01  C21  N19  C23  C75  positiv
 NOL  chir_02  C27  N25  C29  C58  positiv
 NOL  chir_03  C33  N31  C35  C41  positiv
 NOL  chir_04  C43  C41  C45  C51  positiv
 NOL  chir_05  C60  C58  C62  C66  negativ
 NOL  chir_06  C75  C21  C77  O79  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
 NOL  plan-1  C1    0.020
 NOL  plan-1  C2    0.020
 NOL  plan-1  C3    0.020
 NOL  plan-1  C4    0.020
 NOL  plan-1  C5    0.020
 NOL  plan-1  C6    0.020
 NOL  plan-1  C13   0.020
 NOL  plan-1  H1    0.020
 NOL  plan-1  H3    0.020
 NOL  plan-1  H4    0.020
 NOL  plan-1  H5    0.020
 NOL  plan-1  H6    0.020
 NOL  plan-2  C27   0.020
 NOL  plan-2  C29   0.020
 NOL  plan-2  N31   0.020
 NOL  plan-2  C33   0.020
 NOL  plan-2  O56   0.020
 NOL  plan-2  HN31  0.020
 NOL  plan-3  C21   0.020
 NOL  plan-3  C23   0.020
 NOL  plan-3  N25   0.020
 NOL  plan-3  C27   0.020
 NOL  plan-3  O73   0.020
 NOL  plan-3  HN25  0.020
 NOL  plan-4  C43   0.020
 NOL  plan-4  C47   0.020
 NOL  plan-4  N49   0.020
 NOL  plan-4  C51   0.020
 NOL  plan-4  O54   0.020
 NOL  plan-4  HN49  0.020
 NOL  plan-5  O15   0.020
 NOL  plan-5  C17   0.020
 NOL  plan-5  N19   0.020
 NOL  plan-5  O89   0.020

