# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 09:42:20 2020
#   Inital geometry file: a 236 line input string
#   Ligand name: [(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]3CCC(=O)[C@@H]4CCCC[C@@H]34)c5cccc(OCCN6CCOCC6)c5)cc1OC
#
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
 L2Q  L2Q  '[(1~{R})-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2~{S})-1-[[(1~{R},4~{a}~{R},8~{a}~{R})-4-oxidanylidene-2,3,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-naphthalen-1-yl]carbonyl]piperidine-2-carboxylate'  ligand  104  50  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L2Q
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
 L2Q  CAN  C  CH1   0  -0.203  -3.0509   2.2662  -0.2388
 L2Q  CAR  C  CH2   0  -0.428  -2.5916   1.3649  -1.3852
 L2Q  CAQ  C  CH2   0  -0.436  -3.5708   0.2286  -1.6598
 L2Q  CAP  C  CH2   0  -0.441  -4.9796   0.7476  -1.9115
 L2Q  CAO  C  CH2   0  -0.425  -5.4510   1.6248  -0.7605
 L2Q  CAM  C  CH1   0  -0.365  -4.4821   2.7766  -0.5257
 L2Q  CAL  C  C     0   0.432  -4.9400   3.7247   0.5564
 L2Q  OAS  O  O     0  -0.399  -5.9662   3.5656   1.1796
 L2Q  CAK  C  CH2   0  -0.551  -4.0127   4.8837   0.8022
 L2Q  CAJ  C  CH2   0  -0.450  -2.6029   4.3725   1.0919
 L2Q  CAI  C  CH1   0  -0.389  -2.0959   3.4480  -0.0232
 L2Q  CAG  C  C     0   0.607  -0.7117   2.9689   0.3851
 L2Q  OAH  O  O     0  -0.487  -0.6072   2.0912   1.2325
 L2Q  N    N  NT    0  -0.460   0.3915   3.5338  -0.1631
 L2Q  CAE  C  CH2   0  -0.341   0.4152   4.8010  -0.8869
 L2Q  CAD  C  CH2   0  -0.441   0.7628   5.9508   0.0538
 L2Q  CAC  C  CH2   0  -0.449   2.0548   5.6718   0.8151
 L2Q  CB   C  CH2   0  -0.421   2.0400   4.2937   1.4738
 L2Q  CA   C  CH1   0  -0.225   1.6957   3.2404   0.4287
 L2Q  C    C  C     0   0.623   1.8316   1.8145   0.9364
 L2Q  O    O  O     0  -0.449   2.1630   1.5242   2.0564
 L2Q  OAV  O  O2    0  -0.466   1.7000   0.9519  -0.0634
 L2Q  CAW  C  CH1   0  -0.063   1.6758  -0.4583   0.2120
 L2Q  CAY  C  CH2   0  -0.434   3.0396  -1.0978  -0.0301
 L2Q  CAZ  C  CH2   0  -0.518   4.1563  -0.6886   0.9324
 L2Q  CBA  C  CR6   0   0.134   5.3949  -1.5055   0.6849
 L2Q  CBF  C  CR16  0  -0.440   6.3092  -1.1165  -0.3001
 L2Q  CBB  C  CR16  0  -0.330   5.6336  -2.6753   1.3816
 L2Q  CBC  C  CR16  0  -0.369   6.7591  -3.4537   1.1108
 L2Q  CBD  C  CR6   0   0.291   7.6629  -3.0691   0.1361
 L2Q  OBG  O  O2    0  -0.466   8.7793  -3.7476  -0.1990
 L2Q  CBH  C  CH3   0  -0.435   9.0456  -4.9573   0.4784
 L2Q  CBE  C  CR6   0   0.325   7.4324  -1.8766  -0.5805
 L2Q  OBI  O  O2    0  -0.466   8.3606  -1.5672  -1.5070
 L2Q  CBJ  C  CH3   0  -0.437   8.1809  -0.3874  -2.2620
 L2Q  CAX  C  CR6   0   0.172   0.6403  -1.0644  -0.6989
 L2Q  CBK  C  CR16  0  -0.422  -0.4004  -1.7941  -0.1537
 L2Q  CBO  C  CR16  0  -0.316   0.7437  -0.9422  -2.0854
 L2Q  CBN  C  CR16  0  -0.229  -0.1800  -1.5773  -2.8945
 L2Q  CBM  C  CR16  0  -0.387  -1.2168  -2.3319  -2.3545
 L2Q  CBL  C  CR6   0   0.417  -1.3370  -2.4291  -0.9725
 L2Q  OBP  O  O2    0  -0.472  -2.3137  -3.1003  -0.3344
 L2Q  CBQ  C  CH2   0  -0.205  -3.3098  -3.7535  -1.0984
 L2Q  CBR  C  CH2   0  -0.299  -4.2859  -4.4040  -0.1440
 L2Q  NBS  N  NT    0  -0.418  -5.0075  -3.4595   0.6844
 L2Q  CBX  C  CH2   0  -0.313  -6.0196  -2.7296  -0.0551
 L2Q  CBW  C  CH2   0  -0.191  -6.7369  -1.7530   0.8571
 L2Q  OBV  O  O2    0  -0.483  -7.3131  -2.3997   1.9679
 L2Q  CBU  C  CH2   0  -0.191  -6.3296  -3.0983   2.6990
 L2Q  CBT  C  CH2   0  -0.304  -5.6095  -4.1128   1.8325
 L2Q  H1   H  HCH1  0   0.232  -3.0811   1.6725   0.6828
 L2Q  H2   H  HCH2  0   0.207  -2.4820   1.9774  -2.2886
 L2Q  H3   H  HCH2  0   0.264  -1.6059   0.9474  -1.1638
 L2Q  H4   H  HCH2  0   0.234  -3.2204  -0.3504  -2.5149
 L2Q  H5   H  HCH2  0   0.211  -3.5778  -0.4565  -0.8042
 L2Q  H6   H  HCH2  0   0.216  -4.9946   1.3269  -2.8414
 L2Q  H7   H  HCH2  0   0.230  -5.6745  -0.0842  -2.0554
 L2Q  H8   H  HCH2  0   0.236  -6.4521   2.0110  -0.9621
 L2Q  H9   H  HCH2  0   0.219  -5.5249   1.0222   0.1504
 L2Q  H10  H  HCH1  0   0.257  -4.4264   3.3798  -1.4459
 L2Q  H11  H  HCH2  0   0.265  -3.9960   5.5060  -0.0987
 L2Q  H12  H  HCH2  0   0.265  -4.3814   5.4966   1.6249
 L2Q  H13  H  HCH2  0   0.267  -1.9347   5.2258   1.2168
 L2Q  H14  H  HCH2  0   0.249  -2.6002   3.8279   2.0397
 L2Q  H15  H  HCH1  0   0.258  -2.0716   4.0157  -0.9566
 L2Q  H16  H  HCH2  0   0.258   1.1703   4.7189  -1.6737
 L2Q  H17  H  HCH2  0   0.272  -0.5329   4.9775  -1.3852
 L2Q  H18  H  HCH2  0   0.247   0.8491   6.8726  -0.5250
 L2Q  H19  H  HCH2  0   0.234  -0.0580   6.0993   0.7618
 L2Q  H20  H  HCH2  0   0.225   2.9011   5.7249   0.1221
 L2Q  H21  H  HCH2  0   0.245   2.2204   6.4444   1.5680
 L2Q  H22  H  HCH2  0   0.248   3.0171   4.0800   1.9096
 L2Q  H23  H  HCH2  0   0.234   1.3093   4.2601   2.2872
 L2Q  H24  H  HCH1  0   0.284   2.4228   3.3266  -0.3894
 L2Q  H25  H  HCH1  0   0.256   1.3781  -0.6181   1.2520
 L2Q  H26  H  HCH2  0   0.248   2.8945  -2.1790   0.0459
 L2Q  H27  H  HCH2  0   0.240   3.3567  -0.9059  -1.0599
 L2Q  H28  H  HCH2  0   0.242   4.3887   0.3716   0.8139
 L2Q  H29  H  HCH2  0   0.243   3.8221  -0.8297   1.9623
 L2Q  H30  H  HCR6  0   0.271   6.1230  -0.1981  -0.8436
 L2Q  H31  H  HCR6  0   0.243   4.9425  -3.0015   2.1496
 L2Q  H32  H  HCR6  0   0.277   6.9113  -4.3626   1.6772
 L2Q  H33  H  HCH3  0   0.258   9.9711  -5.3479   0.0626
 L2Q  H34  H  HCH3  0   0.226   9.1798  -4.8057   1.5531
 L2Q  H35  H  HCH3  0   0.226   8.2536  -5.6958   0.3255
 L2Q  H36  H  HCH3  0   0.259   9.0257  -0.3255  -2.9437
 L2Q  H37  H  HCH3  0   0.227   7.2578  -0.4112  -2.8476
 L2Q  H38  H  HCH3  0   0.226   8.1727   0.5064  -1.6323
 L2Q  H39  H  HCR6  0   0.253  -0.4976  -1.8836   0.9223
 L2Q  H40  H  HCR6  0   0.247   1.5427  -0.3656  -2.5338
 L2Q  H41  H  HCR6  0   0.256  -0.0997  -1.4928  -3.9708
 L2Q  H42  H  HCR6  0   0.277  -1.9160  -2.8185  -3.0203
 L2Q  H43  H  HCH2  0   0.226  -3.8111  -3.0416  -1.7645
 L2Q  H44  H  HCH2  0   0.238  -2.8669  -4.5299  -1.7322
 L2Q  H45  H  HCH2  0   0.211  -4.9655  -5.0338  -0.7413
 L2Q  H46  H  HCH2  0   0.246  -3.7316  -5.0827   0.5099
 L2Q  H48  H  HCH2  0   0.241  -5.5587  -2.1582  -0.8649
 L2Q  H49  H  HCH2  0   0.202  -6.7532  -3.4109  -0.5206
 L2Q  H50  H  HCH2  0   0.198  -6.0266  -0.9813   1.1897
 L2Q  H51  H  HCH2  0   0.238  -7.5408  -1.2553   0.3123
 L2Q  H52  H  HCH2  0   0.201  -5.5988  -2.3966   3.1258
 L2Q  H53  H  HCH2  0   0.237  -6.8319  -3.6032   3.5253
 L2Q  H54  H  HCH2  0   0.197  -6.3187  -4.9049   1.5352
 L2Q  H55  H  HCH2  0   0.243  -4.8275  -4.5912   2.4272

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
 L2Q  CAQ  CAR  single    1.525  0.020  1.525
 L2Q  CAQ  CAP  single    1.522  0.020  1.522
 L2Q  CB   CAC  single    1.528  0.020  1.528
 L2Q  CB   CA   single    1.523  0.020  1.523
 L2Q  CAR  CAN  single    1.529  0.020  1.529
 L2Q  CAP  CAO  single    1.522  0.020  1.522
 L2Q  CAC  CAD  single    1.525  0.020  1.525
 L2Q  CAD  CAE  single    1.526  0.020  1.526
 L2Q  CA   N    single    1.462  0.020  1.462
 L2Q  CA   C    single    1.520  0.020  1.520
 L2Q  OAH  CAG  double    1.224  0.020  1.224
 L2Q  N    CAG  single    1.355  0.020  1.355
 L2Q  N    CAE  single    1.460  0.020  1.460
 L2Q  CAG  CAI  single    1.521  0.020  1.521
 L2Q  CAN  CAI  single    1.535  0.020  1.535
 L2Q  CAN  CAM  single    1.546  0.020  1.546
 L2Q  O    C    double    1.204  0.020  1.204
 L2Q  CAO  CAM  single    1.523  0.020  1.523
 L2Q  C    OAV  single    1.327  0.020  1.327
 L2Q  CAI  CAJ  single    1.535  0.020  1.535
 L2Q  CAM  CAL  single    1.510  0.020  1.510
 L2Q  CBJ  OBI  single    1.412  0.020  1.412
 L2Q  CBH  OBG  single    1.412  0.020  1.412
 L2Q  OBG  CBD  single    1.349  0.020  1.349
 L2Q  OAV  CAW  single    1.437  0.020  1.437
 L2Q  CAJ  CAK  single    1.527  0.020  1.527
 L2Q  CAL  CAK  single    1.505  0.020  1.505
 L2Q  CAL  OAS  double    1.211  0.020  1.211
 L2Q  CBD  CBE  aromatic  1.410  0.020  1.410
 L2Q  CBD  CBC  aromatic  1.384  0.020  1.384
 L2Q  OBI  CBE  single    1.348  0.020  1.348
 L2Q  CBE  CBF  aromatic  1.385  0.020  1.385
 L2Q  CBC  CBB  aromatic  1.395  0.020  1.395
 L2Q  CAW  CAY  single    1.526  0.020  1.526
 L2Q  CAW  CAX  single    1.506  0.020  1.506
 L2Q  CBF  CBA  aromatic  1.399  0.020  1.399
 L2Q  CBB  CBA  aromatic  1.382  0.020  1.382
 L2Q  CAY  CAZ  single    1.530  0.020  1.530
 L2Q  CBA  CAZ  single    1.504  0.020  1.504
 L2Q  CAX  CBK  aromatic  1.383  0.020  1.383
 L2Q  CAX  CBO  aromatic  1.396  0.020  1.396
 L2Q  CBK  CBL  aromatic  1.397  0.020  1.397
 L2Q  CBO  CBN  aromatic  1.383  0.020  1.383
 L2Q  CBQ  OBP  single    1.415  0.020  1.415
 L2Q  CBQ  CBR  single    1.512  0.020  1.512
 L2Q  CBL  OBP  single    1.346  0.020  1.346
 L2Q  CBL  CBM  aromatic  1.391  0.020  1.391
 L2Q  CBN  CBM  aromatic  1.391  0.020  1.391
 L2Q  CBX  NBS  single    1.451  0.020  1.451
 L2Q  CBX  CBW  single    1.517  0.020  1.517
 L2Q  NBS  CBR  single    1.449  0.020  1.449
 L2Q  NBS  CBT  single    1.452  0.020  1.452
 L2Q  CBW  OBV  single    1.409  0.020  1.409
 L2Q  CBT  CBU  single    1.516  0.020  1.516
 L2Q  OBV  CBU  single    1.411  0.020  1.411
 L2Q  CAN  H1   single    0.970  0.020  1.090
 L2Q  CAR  H2   single    0.970  0.020  1.090
 L2Q  CAR  H3   single    0.970  0.020  1.090
 L2Q  CAQ  H4   single    0.970  0.020  1.090
 L2Q  CAQ  H5   single    0.970  0.020  1.090
 L2Q  CAP  H6   single    0.970  0.020  1.090
 L2Q  CAP  H7   single    0.970  0.020  1.090
 L2Q  CAO  H8   single    0.970  0.020  1.090
 L2Q  CAO  H9   single    0.970  0.020  1.090
 L2Q  CAM  H10  single    0.970  0.020  1.090
 L2Q  CAK  H11  single    0.970  0.020  1.090
 L2Q  CAK  H12  single    0.970  0.020  1.090
 L2Q  CAJ  H13  single    0.970  0.020  1.090
 L2Q  CAJ  H14  single    0.970  0.020  1.090
 L2Q  CAI  H15  single    0.970  0.020  1.090
 L2Q  CAE  H16  single    0.970  0.020  1.090
 L2Q  CAE  H17  single    0.970  0.020  1.090
 L2Q  CAD  H18  single    0.970  0.020  1.090
 L2Q  CAD  H19  single    0.970  0.020  1.090
 L2Q  CAC  H20  single    0.970  0.020  1.090
 L2Q  CAC  H21  single    0.970  0.020  1.090
 L2Q  CB   H22  single    0.970  0.020  1.090
 L2Q  CB   H23  single    0.970  0.020  1.090
 L2Q  CA   H24  single    0.970  0.020  1.090
 L2Q  CAW  H25  single    0.970  0.020  1.090
 L2Q  CAY  H26  single    0.970  0.020  1.090
 L2Q  CAY  H27  single    0.970  0.020  1.090
 L2Q  CAZ  H28  single    0.970  0.020  1.090
 L2Q  CAZ  H29  single    0.970  0.020  1.090
 L2Q  CBF  H30  single    0.930  0.020  1.080
 L2Q  CBB  H31  single    0.930  0.020  1.080
 L2Q  CBC  H32  single    0.930  0.020  1.080
 L2Q  CBH  H33  single    0.970  0.020  1.090
 L2Q  CBH  H34  single    0.970  0.020  1.090
 L2Q  CBH  H35  single    0.970  0.020  1.090
 L2Q  CBJ  H36  single    0.970  0.020  1.090
 L2Q  CBJ  H37  single    0.970  0.020  1.090
 L2Q  CBJ  H38  single    0.970  0.020  1.090
 L2Q  CBK  H39  single    0.930  0.020  1.080
 L2Q  CBO  H40  single    0.930  0.020  1.080
 L2Q  CBN  H41  single    0.930  0.020  1.080
 L2Q  CBM  H42  single    0.930  0.020  1.080
 L2Q  CBQ  H43  single    0.970  0.020  1.090
 L2Q  CBQ  H44  single    0.970  0.020  1.090
 L2Q  CBR  H45  single    0.970  0.020  1.090
 L2Q  CBR  H46  single    0.970  0.020  1.090
 L2Q  CBX  H48  single    0.970  0.020  1.090
 L2Q  CBX  H49  single    0.970  0.020  1.090
 L2Q  CBW  H50  single    0.970  0.020  1.090
 L2Q  CBW  H51  single    0.970  0.020  1.090
 L2Q  CBU  H52  single    0.970  0.020  1.090
 L2Q  CBU  H53  single    0.970  0.020  1.090
 L2Q  CBT  H54  single    0.970  0.020  1.090
 L2Q  CBT  H55  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
 L2Q  H1   CAN  CAI  108.42  3.000
 L2Q  H1   CAN  CAM  108.01  3.000
 L2Q  CAI  CAN  CAM  110.36  3.000
 L2Q  H1   CAN  CAR  108.62  3.000
 L2Q  CAM  CAN  CAR  109.48  3.000
 L2Q  CAI  CAN  CAR  111.86  3.000
 L2Q  H3   CAR  H2   106.86  3.000
 L2Q  H3   CAR  CAQ  109.33  3.000
 L2Q  H2   CAR  CAQ  109.39  3.000
 L2Q  H3   CAR  CAN  110.13  3.000
 L2Q  H2   CAR  CAN  108.56  3.000
 L2Q  CAQ  CAR  CAN  112.42  3.000
 L2Q  H5   CAQ  H4   106.40  3.000
 L2Q  H5   CAQ  CAP  109.65  3.000
 L2Q  H4   CAQ  CAP  110.41  3.000
 L2Q  H5   CAQ  CAR  109.23  3.000
 L2Q  H4   CAQ  CAR  109.30  3.000
 L2Q  CAP  CAQ  CAR  111.72  3.000
 L2Q  H7   CAP  H6   106.37  3.000
 L2Q  H7   CAP  CAO  109.94  3.000
 L2Q  H6   CAP  CAO  109.44  3.000
 L2Q  H7   CAP  CAQ  110.52  3.000
 L2Q  H6   CAP  CAQ  109.47  3.000
 L2Q  CAO  CAP  CAQ  110.98  3.000
 L2Q  H9   CAO  H8   106.65  3.000
 L2Q  H9   CAO  CAM  109.32  3.000
 L2Q  H8   CAO  CAM  110.13  3.000
 L2Q  H9   CAO  CAP  109.45  3.000
 L2Q  H8   CAO  CAP  110.38  3.000
 L2Q  CAM  CAO  CAP  110.81  3.000
 L2Q  H10  CAM  CAL  105.67  3.000
 L2Q  H10  CAM  CAO  108.51  3.000
 L2Q  CAL  CAM  CAO  113.10  3.000
 L2Q  H10  CAM  CAN  106.79  3.000
 L2Q  CAL  CAM  CAN  110.79  3.000
 L2Q  CAO  CAM  CAN  111.58  3.000
 L2Q  CAK  CAL  OAS  122.64  3.000
 L2Q  OAS  CAL  CAM  122.91  3.000
 L2Q  CAK  CAL  CAM  114.45  3.000
 L2Q  H12  CAK  H11  107.85  3.000
 L2Q  H12  CAK  CAJ  110.93  3.000
 L2Q  H11  CAK  CAJ  109.40  3.000
 L2Q  H12  CAK  CAL  110.36  3.000
 L2Q  H11  CAK  CAL  108.22  3.000
 L2Q  CAJ  CAK  CAL  110.00  3.000
 L2Q  H14  CAJ  H13  106.79  3.000
 L2Q  H14  CAJ  CAI  109.22  3.000
 L2Q  H13  CAJ  CAI  110.61  3.000
 L2Q  H14  CAJ  CAK  109.49  3.000
 L2Q  H13  CAJ  CAK  108.98  3.000
 L2Q  CAI  CAJ  CAK  111.64  3.000
 L2Q  H15  CAI  CAG  111.89  3.000
 L2Q  H15  CAI  CAJ  108.36  3.000
 L2Q  CAG  CAI  CAJ  107.18  3.000
 L2Q  H15  CAI  CAN  107.09  3.000
 L2Q  CAJ  CAI  CAN  111.12  3.000
 L2Q  CAG  CAI  CAN  111.19  3.000
 L2Q  N    CAG  OAH  120.61  3.000
 L2Q  N    CAG  CAI  120.06  3.000
 L2Q  OAH  CAG  CAI  119.30  3.000
 L2Q  CA   N    CAE  111.13  3.000
 L2Q  CAE  N    CAG  125.15  3.000
 L2Q  CA   N    CAG  118.61  3.000
 L2Q  H17  CAE  H16  106.56  3.000
 L2Q  H17  CAE  CAD  111.07  3.000
 L2Q  H16  CAE  CAD  110.05  3.000
 L2Q  H17  CAE  N    110.77  3.000
 L2Q  H16  CAE  N    107.63  3.000
 L2Q  CAD  CAE  N    110.63  3.000
 L2Q  H19  CAD  H18  106.72  3.000
 L2Q  H19  CAD  CAC  109.71  3.000
 L2Q  H18  CAD  CAC  110.61  3.000
 L2Q  H19  CAD  CAE  109.29  3.000
 L2Q  H18  CAD  CAE  109.11  3.000
 L2Q  CAC  CAD  CAE  111.28  3.000
 L2Q  H21  CAC  H20  106.55  3.000
 L2Q  H21  CAC  CB   110.04  3.000
 L2Q  H20  CAC  CB   108.91  3.000
 L2Q  H21  CAC  CAD  110.08  3.000
 L2Q  H20  CAC  CAD  109.26  3.000
 L2Q  CB   CAC  CAD  111.84  3.000
 L2Q  H23  CB   H22  107.17  3.000
 L2Q  H23  CB   CA   109.75  3.000
 L2Q  H22  CB   CA   109.94  3.000
 L2Q  H23  CB   CAC  110.78  3.000
 L2Q  H22  CB   CAC  109.90  3.000
 L2Q  CA   CB   CAC  109.28  3.000
 L2Q  H24  CA   C    105.27  3.000
 L2Q  H24  CA   CB   107.90  3.000
 L2Q  C    CA   CB   113.54  3.000
 L2Q  H24  CA   N    105.87  3.000
 L2Q  C    CA   N    113.78  3.000
 L2Q  CB   CA   N    109.92  3.000
 L2Q  OAV  C    O    124.86  3.000
 L2Q  OAV  C    CA   110.45  3.000
 L2Q  O    C    CA   124.18  3.000
 L2Q  CAW  OAV  C    119.68  3.000
 L2Q  H25  CAW  CAX  109.21  3.000
 L2Q  H25  CAW  CAY  109.46  3.000
 L2Q  CAX  CAW  CAY  110.48  3.000
 L2Q  H25  CAW  OAV  109.29  3.000
 L2Q  CAX  CAW  OAV  106.89  3.000
 L2Q  CAY  CAW  OAV  111.46  3.000
 L2Q  H27  CAY  H26  106.10  3.000
 L2Q  H27  CAY  CAZ  109.48  3.000
 L2Q  H26  CAY  CAZ  108.51  3.000
 L2Q  H27  CAY  CAW  109.56  3.000
 L2Q  H26  CAY  CAW  106.54  3.000
 L2Q  CAZ  CAY  CAW  116.13  3.000
 L2Q  H29  CAZ  H28  107.04  3.000
 L2Q  H29  CAZ  CBA  109.69  3.000
 L2Q  H28  CAZ  CBA  109.53  3.000
 L2Q  H29  CAZ  CAY  109.60  3.000
 L2Q  H28  CAZ  CAY  110.29  3.000
 L2Q  CBA  CAZ  CAY  110.62  3.000
 L2Q  CBB  CBA  CBF  118.51  3.000
 L2Q  CBB  CBA  CAZ  121.26  3.000
 L2Q  CBF  CBA  CAZ  120.19  3.000
 L2Q  H30  CBF  CBE  120.21  3.000
 L2Q  H30  CBF  CBA  118.47  3.000
 L2Q  CBE  CBF  CBA  121.33  3.000
 L2Q  H31  CBB  CBC  118.97  3.000
 L2Q  H31  CBB  CBA  120.12  3.000
 L2Q  CBC  CBB  CBA  120.91  3.000
 L2Q  H32  CBC  CBD  120.69  3.000
 L2Q  H32  CBC  CBB  118.73  3.000
 L2Q  CBD  CBC  CBB  120.57  3.000
 L2Q  CBE  CBD  OBG  115.75  3.000
 L2Q  CBE  CBD  CBC  119.09  3.000
 L2Q  OBG  CBD  CBC  125.16  3.000
 L2Q  CBH  OBG  CBD  117.90  3.000
 L2Q  H35  CBH  H34  108.66  3.000
 L2Q  H35  CBH  H33  108.69  3.000
 L2Q  H34  CBH  H33  108.73  3.000
 L2Q  H35  CBH  OBG  112.02  3.000
 L2Q  H34  CBH  OBG  112.08  3.000
 L2Q  H33  CBH  OBG  106.55  3.000
 L2Q  OBI  CBE  CBD  115.53  3.000
 L2Q  OBI  CBE  CBF  124.88  3.000
 L2Q  CBD  CBE  CBF  119.59  3.000
 L2Q  CBJ  OBI  CBE  118.15  3.000
 L2Q  H38  CBJ  H37  108.65  3.000
 L2Q  H38  CBJ  H36  108.69  3.000
 L2Q  H37  CBJ  H36  108.75  3.000
 L2Q  H38  CBJ  OBI  112.09  3.000
 L2Q  H37  CBJ  OBI  112.06  3.000
 L2Q  H36  CBJ  OBI  106.49  3.000
 L2Q  CBO  CAX  CBK  119.58  3.000
 L2Q  CBO  CAX  CAW  120.96  3.000
 L2Q  CBK  CAX  CAW  119.42  3.000
 L2Q  H39  CBK  CBL  118.96  3.000
 L2Q  H39  CBK  CAX  120.15  3.000
 L2Q  CBL  CBK  CAX  120.89  3.000
 L2Q  H40  CBO  CBN  119.70  3.000
 L2Q  H40  CBO  CAX  120.85  3.000
 L2Q  CBN  CBO  CAX  119.45  3.000
 L2Q  H41  CBN  CBM  118.92  3.000
 L2Q  H41  CBN  CBO  119.76  3.000
 L2Q  CBM  CBN  CBO  121.32  3.000
 L2Q  H42  CBM  CBL  121.64  3.000
 L2Q  H42  CBM  CBN  119.14  3.000
 L2Q  CBL  CBM  CBN  119.21  3.000
 L2Q  OBP  CBL  CBM  124.66  3.000
 L2Q  CBM  CBL  CBK  119.53  3.000
 L2Q  OBP  CBL  CBK  115.81  3.000
 L2Q  CBQ  OBP  CBL  119.02  3.000
 L2Q  H44  CBQ  H43  107.07  3.000
 L2Q  H44  CBQ  CBR  108.73  3.000
 L2Q  H43  CBQ  CBR  111.57  3.000
 L2Q  H44  CBQ  OBP  110.78  3.000
 L2Q  H43  CBQ  OBP  110.50  3.000
 L2Q  CBR  CBQ  OBP  108.19  3.000
 L2Q  H46  CBR  H45  106.38  3.000
 L2Q  H46  CBR  NBS  108.37  3.000
 L2Q  H45  CBR  NBS  112.04  3.000
 L2Q  H46  CBR  CBQ  108.50  3.000
 L2Q  H45  CBR  CBQ  107.56  3.000
 L2Q  NBS  CBR  CBQ  113.69  3.000
 L2Q  CBT  NBS  CBX  109.90  3.000
 L2Q  CBT  NBS  CBR  111.43  3.000
 L2Q  CBX  NBS  CBR  112.58  3.000
 L2Q  H49  CBX  H48  106.89  3.000
 L2Q  H49  CBX  CBW  109.67  3.000
 L2Q  H48  CBX  CBW  107.97  3.000
 L2Q  H49  CBX  NBS  111.59  3.000
 L2Q  H48  CBX  NBS  110.28  3.000
 L2Q  CBW  CBX  NBS  110.33  3.000
 L2Q  H51  CBW  H50  107.86  3.000
 L2Q  H51  CBW  OBV  107.56  3.000
 L2Q  H50  CBW  OBV  110.35  3.000
 L2Q  H51  CBW  CBX  109.99  3.000
 L2Q  H50  CBW  CBX  109.15  3.000
 L2Q  OBV  CBW  CBX  111.85  3.000
 L2Q  CBU  OBV  CBW  110.54  3.000
 L2Q  H53  CBU  H52  107.91  3.000
 L2Q  H53  CBU  CBT  109.99  3.000
 L2Q  H52  CBU  CBT  109.47  3.000
 L2Q  H53  CBU  OBV  107.50  3.000
 L2Q  H52  CBU  OBV  110.40  3.000
 L2Q  CBT  CBU  OBV  111.49  3.000
 L2Q  H55  CBT  H54  106.99  3.000
 L2Q  H55  CBT  CBU  108.77  3.000
 L2Q  H54  CBT  CBU  109.20  3.000
 L2Q  H55  CBT  NBS  109.31  3.000
 L2Q  H54  CBT  NBS  112.11  3.000
 L2Q  CBU  CBT  NBS  110.35  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
 L2Q  CONST_01  CBD  CBE  CBF  CBA     0.00   0.0  0
 L2Q  CONST_02  CBD  CBC  CBB  CBA     0.00   0.0  0
 L2Q  CONST_03  CBC  CBD  CBE  CBF     0.00   0.0  0
 L2Q  CONST_04  CBC  CBB  CBA  CBF     0.00   0.0  0
 L2Q  CONST_05  CBE  CBD  CBC  CBB     0.00   0.0  0
 L2Q  CONST_06  CBE  CBF  CBA  CBB     0.00   0.0  0
 L2Q  CONST_07  CBM  CBL  CBK  CAX     0.00   0.0  0
 L2Q  CONST_08  CBM  CBN  CBO  CAX     0.00   0.0  0
 L2Q  CONST_09  CBN  CBO  CAX  CBK     0.00   0.0  0
 L2Q  CONST_10  CBN  CBM  CBL  CBK     0.00   0.0  0
 L2Q  CONST_11  CBL  CBK  CAX  CBO     0.00   0.0  0
 L2Q  CONST_12  CBL  CBM  CBN  CBO     0.00   0.0  0
 L2Q  CONST_13  CBL  CBK  CAX  CAW   180.00   0.0  0
 L2Q  CONST_14  CBN  CBO  CAX  CAW   180.00   0.0  0
 L2Q  CONST_15  CBE  CBF  CBA  CAZ   180.00   0.0  0
 L2Q  CONST_16  CBC  CBB  CBA  CAZ   180.00   0.0  0
 L2Q  CONST_17  OBI  CBE  CBF  CBA   180.00   0.0  0
 L2Q  CONST_18  OBG  CBD  CBE  CBF   180.00   0.0  0
 L2Q  CONST_19  OBG  CBD  CBC  CBB   180.00   0.0  0
 L2Q  CONST_20  OBI  CBE  CBD  CBC   180.00   0.0  0
 L2Q  CONST_21  OBP  CBL  CBK  CAX   180.00   0.0  0
 L2Q  CONST_22  OBP  CBL  CBM  CBN   180.00   0.0  0
 L2Q  CONST_23  CA   N    CAG  CAI   180.00   0.0  0
 L2Q  CONST_25  H32  CBC  CBB  CBA   180.00   0.0  0
 L2Q  CONST_26  H31  CBB  CBA  CBF   180.00   0.0  0
 L2Q  CONST_27  H30  CBF  CBA  CBB   180.00   0.0  0
 L2Q  CONST_28  H41  CBN  CBO  CAX   180.00   0.0  0
 L2Q  CONST_29  H40  CBO  CAX  CBK   180.00   0.0  0
 L2Q  CONST_30  H42  CBM  CBL  CBK   180.00   0.0  0
 L2Q  CONST_31  H39  CBK  CAX  CBO   180.00   0.0  0
 L2Q  CONST_32  CA   N    CAG  OAH     0.00   0.0  0
 L2Q  Var_01    CAP  CAQ  CAR  CAN    54.72  30.0  1
 L2Q  Var_02    CAO  CAP  CAQ  CAR   -54.87  30.0  1
 L2Q  Var_03    CAM  CAO  CAP  CAQ    56.36  30.0  1
 L2Q  Var_04    CAJ  CAK  CAL  CAM   -54.58  30.0  1
 L2Q  Var_05    CAI  CAJ  CAK  CAL    54.66  30.0  1
 L2Q  Var_06    CAC  CAD  CAE  N      53.37  30.0  1
 L2Q  Var_07    CB   CAC  CAD  CAE   -50.41  30.0  1
 L2Q  Var_08    CA   CB   CAC  CAD    52.75  30.0  1
 L2Q  Var_09    CA   N    CAE  CAD   -60.60  30.0  1
 L2Q  Var_10    OBV  CBW  CBX  NBS   -56.77  30.0  1
 L2Q  Var_11    OBV  CBU  CBT  NBS    57.32  30.0  1
 L2Q  Var_12    CBU  CBT  NBS  CBX   -55.83  30.0  1
 L2Q  Var_13    CBT  NBS  CBX  CBW    55.44  30.0  1
 L2Q  Var_14    CBT  CBU  OBV  CBW   -57.64  30.0  1
 L2Q  Var_15    CBF  CBA  CAZ  CAY    85.13  30.0  2
 L2Q  Var_16    CBE  CBD  OBG  CBH  -179.21  30.0  2
 L2Q  Var_17    CBX  NBS  CBR  CBQ    73.35  30.0  2
 L2Q  Var_18    CBA  CAZ  CAY  CAW   173.40  30.0  3
 L2Q  Var_19    CBR  CBQ  OBP  CBL  -179.09  30.0  1
 L2Q  Var_20    NBS  CBR  CBQ  OBP    63.77  30.0  3
 L2Q  Var_21    H33  CBH  OBG  CBD   179.47  30.0  3
 L2Q  Var_22    H36  CBJ  OBI  CBE  -179.85  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
 L2Q  chir_01  CAN  CAR  CAI  CAM  negativ
 L2Q  chir_02  CAM  CAL  CAO  CAN  positiv
 L2Q  chir_03  CAI  CAJ  CAN  CAG  positiv
 L2Q  chir_04  CA   N    CB   C    negativ
 L2Q  chir_05  CAW  OAV  CAY  CAX  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 L2Q  plan-1  CAZ  0.020
 L2Q  plan-1  CBA  0.020
 L2Q  plan-1  CBF  0.020
 L2Q  plan-1  CBB  0.020
 L2Q  plan-1  CBC  0.020
 L2Q  plan-1  CBD  0.020
 L2Q  plan-1  OBG  0.020
 L2Q  plan-1  CBE  0.020
 L2Q  plan-1  OBI  0.020
 L2Q  plan-1  H30  0.020
 L2Q  plan-1  H31  0.020
 L2Q  plan-1  H32  0.020
 L2Q  plan-2  CAW  0.020
 L2Q  plan-2  CAX  0.020
 L2Q  plan-2  CBK  0.020
 L2Q  plan-2  CBO  0.020
 L2Q  plan-2  CBN  0.020
 L2Q  plan-2  CBM  0.020
 L2Q  plan-2  CBL  0.020
 L2Q  plan-2  OBP  0.020
 L2Q  plan-2  H39  0.020
 L2Q  plan-2  H40  0.020
 L2Q  plan-2  H41  0.020
 L2Q  plan-2  H42  0.020
 L2Q  plan-3  CAM  0.020
 L2Q  plan-3  CAL  0.020
 L2Q  plan-3  OAS  0.020
 L2Q  plan-3  CAK  0.020
 L2Q  plan-4  CAI  0.020
 L2Q  plan-4  CAG  0.020
 L2Q  plan-4  OAH  0.020
 L2Q  plan-4  N    0.020
 L2Q  plan-4  CAE  0.020
 L2Q  plan-4  CA   0.020
 L2Q  plan-5  CA   0.020
 L2Q  plan-5  C    0.020
 L2Q  plan-5  O    0.020
 L2Q  plan-5  OAV  0.020

