# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 19:52:52 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(N)=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
 Q50  Q50  N~2~-{(2R,5S)-2-benzyl-5-[(tert-butoxycarbonyl)amino]-4-oxo-6-phenylhexanoyl}-L-glutaminyl-L-phenylalaninamide  ligand  97  50  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q50
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
 Q50  O49   O  O     0  -0.485   0.7683  -2.9410  -7.3713
 Q50  C48   C  C     0   0.503   1.1551  -1.9288  -6.8083
 Q50  N50   N  NH2   0  -0.793   2.4436  -1.6208  -6.6290
 Q50  C40   C  CH1   0  -0.147   0.1446  -0.8843  -6.3303
 Q50  C41   C  CH2   0  -0.577  -0.1644   0.0797  -7.4846
 Q50  C42   C  CR6   0   0.147  -1.3412   0.9686  -7.1903
 Q50  C43   C  CR16  0  -0.328  -1.1648   2.2707  -6.7316
 Q50  C44   C  CR16  0  -0.238  -2.2584   3.0745  -6.4324
 Q50  C45   C  CR16  0  -0.271  -3.5466   2.5849  -6.5945
 Q50  C46   C  CR16  0  -0.239  -3.7341   1.2875  -7.0564
 Q50  C47   C  CR16  0  -0.300  -2.6397   0.4875  -7.3499
 Q50  N39   N  NH1   0  -0.665   0.5999  -0.1510  -5.1744
 Q50  C37   C  C     0   0.586   0.7653  -0.7603  -3.9875
 Q50  O38   O  O     0  -0.469   0.5655  -1.9519  -3.8265
 Q50  C31   C  CH1   0  -0.220   1.3199   0.1162  -2.8703
 Q50  C32   C  CH2   0  -0.410   2.8522   0.0452  -2.9170
 Q50  C33   C  CH2   0  -0.583   3.5067   0.9110  -1.8532
 Q50  C34   C  C     0   0.533   5.0185   0.9190  -1.9586
 Q50  O35   O  O     0  -0.496   5.6024   0.7731  -3.0236
 Q50  N36   N  NH2   0  -0.804   5.6611   1.1250  -0.7995
 Q50  N30   N  NH1   0  -0.622   0.7708  -0.3524  -1.6224
 Q50  C28   C  C     0   0.589   0.2715   0.4631  -0.6798
 Q50  O29   O  O     0  -0.494   0.4262   1.6764  -0.6855
 Q50  C20   C  CH1   0  -0.373  -0.5619  -0.2237   0.3879
 Q50  C21   C  CH2   0  -0.497  -2.0425   0.0895   0.0824
 Q50  C22   C  CR6   0   0.106  -2.4146  -0.3187  -1.3167
 Q50  C23   C  CR16  0  -0.312  -2.6983  -1.6504  -1.6126
 Q50  C24   C  CR16  0  -0.231  -2.9507  -2.0510  -2.9171
 Q50  C25   C  CR16  0  -0.267  -2.9201  -1.1230  -3.9494
 Q50  C26   C  CR16  0  -0.231  -2.6429   0.2068  -3.6670
 Q50  C27   C  CR16  0  -0.299  -2.3972   0.6040  -2.3598
 Q50  C19   C  CH2   0  -0.578  -0.1330   0.2593   1.7680
 Q50  C17   C  C     0   0.419  -0.6544  -0.5429   2.9269
 Q50  O18   O  O     0  -0.387  -1.4573  -1.4394   2.8243
 Q50  C9    C  CH1   0  -0.182  -0.0557  -0.1856   4.2818
 Q50  N8    N  NH1   0  -0.657  -1.0049  -0.4179   5.3323
 Q50  C6    C  C     0   0.773  -1.1769   0.4485   6.3593
 Q50  O7    O  O     0  -0.508  -0.6956   1.5603   6.4042
 Q50  O5    O  O2    0  -0.503  -1.9700  -0.0971   7.2796
 Q50  C1    C  CT    0   0.189  -2.2924   0.5758   8.5251
 Q50  C4    C  CH3   0  -0.661  -3.1973  -0.4237   9.2350
 Q50  C3    C  CH3   0  -0.672  -3.0587   1.8690   8.2719
 Q50  C2    C  CH3   0  -0.663  -1.0344   0.8038   9.3553
 Q50  C10   C  CH2   0  -0.535   1.2311  -1.0189   4.4824
 Q50  C11   C  CR6   0   0.147   1.9087  -0.6707   5.7757
 Q50  C12   C  CR16  0  -0.305   1.6260  -1.3764   6.9418
 Q50  C13   C  CR16  0  -0.231   2.2101  -1.0158   8.1490
 Q50  C14   C  CR16  0  -0.268   3.0884   0.0570   8.2052
 Q50  C15   C  CR16  0  -0.242   3.3826   0.7636   7.0457
 Q50  C16   C  CR16  0  -0.297   2.7942   0.4023   5.8426
 Q50  H501  H  HNH2  0   0.407   3.1670  -2.2458  -6.9457
 Q50  H502  H  HNH2  0   0.404   2.7317  -0.7747  -6.1695
 Q50  H40   H  HCH1  0   0.286  -0.7662  -1.4331  -6.0761
 Q50  H411  H  HCH2  0   0.274   0.7229   0.6788  -7.7061
 Q50  H412  H  HCH2  0   0.286  -0.3695  -0.5188  -8.3736
 Q50  H43   H  HCR6  0   0.253  -0.1639   2.6720  -6.6176
 Q50  H44   H  HCR6  0   0.258  -2.1004   4.0844  -6.0765
 Q50  H45   H  HCR6  0   0.257  -4.4003   3.2098  -6.3666
 Q50  H46   H  HCR6  0   0.258  -4.7352   0.8984  -7.1898
 Q50  H47   H  HCR6  0   0.252  -2.7972  -0.5231  -7.7106
 Q50  H39   H  HNH1  0   0.409   0.7119   0.8493  -5.2364
 Q50  H31   H  HCH1  0   0.275   1.0051   1.1525  -3.0155
 Q50  H321  H  HCH2  0   0.248   3.1645  -0.9958  -2.7976
 Q50  H322  H  HCH2  0   0.244   3.1868   0.3680  -3.9052
 Q50  H331  H  HCH2  0   0.277   3.1666   1.9465  -1.9541
 Q50  H332  H  HCH2  0   0.259   3.2038   0.5870  -0.8561
 Q50  H361  H  HNH2  0   0.398   6.6650   1.1991  -0.7764
 Q50  H362  H  HNH2  0   0.406   5.1676   1.2387   0.0688
 Q50  H30   H  HNH1  0   0.399   0.5471  -1.3352  -1.5729
 Q50  H20   H  HCH1  0   0.269  -0.4176  -1.3064   0.3265
 Q50  H211  H  HCH2  0   0.269  -2.6675  -0.4320   0.8068
 Q50  H212  H  HCH2  0   0.249  -2.2124   1.1596   0.2213
 Q50  H23   H  HCR6  0   0.245  -2.7151  -2.3838  -0.8141
 Q50  H24   H  HCR6  0   0.250  -3.1684  -3.0902  -3.1286
 Q50  H25   H  HCR6  0   0.243  -3.1163  -1.4326  -4.9682
 Q50  H26   H  HCR6  0   0.260  -2.6154   0.9364  -4.4655
 Q50  H27   H  HCR6  0   0.244  -2.1768   1.6443  -2.1505
 Q50  H191  H  HCH2  0   0.295  -0.4339   1.3001   1.9296
 Q50  H192  H  HCH2  0   0.291   0.9599   0.2735   1.8493
 Q50  H9    H  HCH1  0   0.291   0.2089   0.8727   4.2883
 Q50  HN8   H  HNH1  0   0.393  -1.4012  -1.3419   5.4123
 Q50  H41   H  HCH3  0   0.230  -3.4970  -0.0231  10.2032
 Q50  H42   H  HCH3  0   0.237  -4.1038  -0.6234   8.6615
 Q50  H43A  H  HCH3  0   0.237  -2.6827  -1.3697   9.4100
 Q50  H31A  H  HCH3  0   0.234  -3.9201   1.6896   7.6262
 Q50  H32   H  HCH3  0   0.232  -3.4347   2.2528   9.2210
 Q50  H33   H  HCH3  0   0.246  -2.4409   2.6410   7.8193
 Q50  H21   H  HCH3  0   0.232  -0.5147  -0.1385   9.5349
 Q50  H22   H  HCH3  0   0.247  -0.3389   1.4936   8.8831
 Q50  H23A  H  HCH3  0   0.231  -1.3148   1.2173  10.3249
 Q50  H101  H  HCH2  0   0.266   0.9686  -2.0798   4.4650
 Q50  H102  H  HCH2  0   0.266   1.9110  -0.8488   3.6444
 Q50  H12   H  HCR6  0   0.245   0.9449  -2.2186   6.9089
 Q50  H13   H  HCR6  0   0.249   1.9777  -1.5749   9.0467
 Q50  H14   H  HCR6  0   0.251   3.5457   0.3382   9.1453
 Q50  H15   H  HCR6  0   0.252   4.0724   1.5971   7.0783
 Q50  H16   H  HCR6  0   0.244   3.0280   0.9613   4.9433

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
 Q50  O49  C48   double    1.221  0.020  1.221
 Q50  C48  N50   single    1.337  0.020  1.337
 Q50  C48  C40   single    1.530  0.020  1.530
 Q50  N50  H501  single    0.860  0.020  1.020
 Q50  N50  H502  single    0.860  0.020  1.020
 Q50  C40  C41   single    1.535  0.020  1.535
 Q50  C40  N39   single    1.443  0.020  1.443
 Q50  C40  H40   single    0.970  0.020  1.090
 Q50  C41  C42   single    1.504  0.020  1.504
 Q50  C41  H411  single    0.970  0.020  1.090
 Q50  C41  H412  single    0.970  0.020  1.090
 Q50  C42  C43   aromatic  1.392  0.020  1.392
 Q50  C42  C47   aromatic  1.394  0.020  1.394
 Q50  C43  C44   aromatic  1.390  0.020  1.390
 Q50  C43  H43   single    0.930  0.020  1.080
 Q50  C44  C45   aromatic  1.388  0.020  1.388
 Q50  C44  H44   single    0.930  0.020  1.080
 Q50  C45  C46   aromatic  1.390  0.020  1.390
 Q50  C45  H45   single    0.930  0.020  1.080
 Q50  C46  C47   aromatic  1.387  0.020  1.387
 Q50  C46  H46   single    0.930  0.020  1.080
 Q50  C47  H47   single    0.930  0.020  1.080
 Q50  N39  C37   single    1.344  0.020  1.344
 Q50  N39  H39   single    0.860  0.020  1.020
 Q50  C37  O38   double    1.219  0.020  1.219
 Q50  C37  C31   single    1.524  0.020  1.524
 Q50  C31  C32   single    1.535  0.020  1.535
 Q50  C31  N30   single    1.442  0.020  1.442
 Q50  C31  H31   single    0.970  0.020  1.090
 Q50  C32  C33   single    1.520  0.020  1.520
 Q50  C32  H321  single    0.970  0.020  1.090
 Q50  C32  H322  single    0.970  0.020  1.090
 Q50  C33  C34   single    1.515  0.020  1.515
 Q50  C33  H331  single    0.970  0.020  1.090
 Q50  C33  H332  single    0.970  0.020  1.090
 Q50  C34  O35   double    1.223  0.020  1.223
 Q50  C34  N36   single    1.341  0.020  1.341
 Q50  N36  H361  single    0.860  0.020  1.020
 Q50  N36  H362  single    0.860  0.020  1.020
 Q50  N30  C28   single    1.343  0.020  1.343
 Q50  N30  H30   single    0.860  0.020  1.020
 Q50  C28  O29   double    1.223  0.020  1.223
 Q50  C28  C20   single    1.519  0.020  1.519
 Q50  C20  C21   single    1.544  0.020  1.544
 Q50  C20  C19   single    1.524  0.020  1.524
 Q50  C20  H20   single    0.970  0.020  1.090
 Q50  C21  C22   single    1.504  0.020  1.504
 Q50  C21  H211  single    0.970  0.020  1.090
 Q50  C21  H212  single    0.970  0.020  1.090
 Q50  C22  C23   aromatic  1.393  0.020  1.393
 Q50  C22  C27   aromatic  1.393  0.020  1.393
 Q50  C23  C24   aromatic  1.388  0.020  1.388
 Q50  C23  H23   single    0.930  0.020  1.080
 Q50  C24  C25   aromatic  1.389  0.020  1.389
 Q50  C24  H24   single    0.930  0.020  1.080
 Q50  C25  C26   aromatic  1.387  0.020  1.387
 Q50  C25  H25   single    0.930  0.020  1.080
 Q50  C26  C27   aromatic  1.388  0.020  1.388
 Q50  C26  H26   single    0.930  0.020  1.080
 Q50  C27  H27   single    0.930  0.020  1.080
 Q50  C19  C17   single    1.503  0.020  1.503
 Q50  C19  H191  single    0.970  0.020  1.090
 Q50  C19  H192  single    0.970  0.020  1.090
 Q50  C17  O18   double    1.208  0.020  1.208
 Q50  C17  C9    single    1.524  0.020  1.524
 Q50  C9   N8    single    1.435  0.020  1.435
 Q50  C9   C10   single    1.546  0.020  1.546
 Q50  C9   H9    single    0.970  0.020  1.090
 Q50  N8   C6    single    1.355  0.020  1.355
 Q50  N8   HN8   single    0.860  0.020  1.020
 Q50  C6   O7    double    1.212  0.020  1.212
 Q50  C6   O5    single    1.332  0.020  1.332
 Q50  O5   C1    single    1.452  0.020  1.452
 Q50  C1   C4    single    1.524  0.020  1.524
 Q50  C1   C3    single    1.524  0.020  1.524
 Q50  C1   C2    single    1.524  0.020  1.524
 Q50  C4   H41   single    0.970  0.020  1.090
 Q50  C4   H42   single    0.970  0.020  1.090
 Q50  C4   H43A  single    0.970  0.020  1.090
 Q50  C3   H31A  single    0.970  0.020  1.090
 Q50  C3   H32   single    0.970  0.020  1.090
 Q50  C3   H33   single    0.970  0.020  1.090
 Q50  C2   H21   single    0.970  0.020  1.090
 Q50  C2   H22   single    0.970  0.020  1.090
 Q50  C2   H23A  single    0.970  0.020  1.090
 Q50  C10  C11   single    1.501  0.020  1.501
 Q50  C10  H101  single    0.970  0.020  1.090
 Q50  C10  H102  single    0.970  0.020  1.090
 Q50  C11  C12   aromatic  1.392  0.020  1.392
 Q50  C11  C16   aromatic  1.393  0.020  1.393
 Q50  C12  C13   aromatic  1.389  0.020  1.389
 Q50  C12  H12   single    0.930  0.020  1.080
 Q50  C13  C14   aromatic  1.388  0.020  1.388
 Q50  C13  H13   single    0.930  0.020  1.080
 Q50  C14  C15   aromatic  1.389  0.020  1.389
 Q50  C14  H14   single    0.930  0.020  1.080
 Q50  C15  C16   aromatic  1.387  0.020  1.387
 Q50  C15  H15   single    0.930  0.020  1.080
 Q50  C16  H16   single    0.930  0.020  1.080

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
 Q50  C40   C48  N50   115.94  3.000
 Q50  C40   C48  O49   120.05  3.000
 Q50  N50   C48  O49   123.92  3.000
 Q50  H502  N50  H501  117.41  3.000
 Q50  H502  N50  C48   122.11  3.000
 Q50  H501  N50  C48   120.48  3.000
 Q50  H40   C40  N39   109.38  3.000
 Q50  H40   C40  C41   108.80  3.000
 Q50  N39   C40  C41   110.29  3.000
 Q50  H40   C40  C48   106.27  3.000
 Q50  N39   C40  C48   112.89  3.000
 Q50  C41   C40  C48   109.07  3.000
 Q50  H412  C41  H411  106.74  3.000
 Q50  H412  C41  C42   109.67  3.000
 Q50  H411  C41  C42   110.54  3.000
 Q50  H412  C41  C40   107.82  3.000
 Q50  H411  C41  C40   109.45  3.000
 Q50  C42   C41  C40   112.42  3.000
 Q50  C47   C42  C43   118.60  3.000
 Q50  C47   C42  C41   120.17  3.000
 Q50  C43   C42  C41   121.23  3.000
 Q50  H43   C43  C44   119.32  3.000
 Q50  H43   C43  C42   119.85  3.000
 Q50  C44   C43  C42   120.82  3.000
 Q50  H44   C44  C45   120.21  3.000
 Q50  H44   C44  C43   119.71  3.000
 Q50  C45   C44  C43   120.08  3.000
 Q50  H45   C45  C46   120.17  3.000
 Q50  H45   C45  C44   120.26  3.000
 Q50  C46   C45  C44   119.57  3.000
 Q50  H46   C46  C47   119.77  3.000
 Q50  H46   C46  C45   120.09  3.000
 Q50  C47   C46  C45   120.15  3.000
 Q50  H47   C47  C46   119.55  3.000
 Q50  H47   C47  C42   119.67  3.000
 Q50  C46   C47  C42   120.78  3.000
 Q50  H39   N39  C37   119.35  3.000
 Q50  H39   N39  C40   119.35  3.000
 Q50  C37   N39  C40   121.05  3.000
 Q50  C31   C37  O38   121.66  3.000
 Q50  C31   C37  N39   115.54  3.000
 Q50  O38   C37  N39   122.65  3.000
 Q50  H31   C31  N30   108.27  3.000
 Q50  H31   C31  C32   109.12  3.000
 Q50  N30   C31  C32   113.05  3.000
 Q50  H31   C31  C37   110.07  3.000
 Q50  N30   C31  C37   107.99  3.000
 Q50  C32   C31  C37   108.32  3.000
 Q50  H322  C32  H321  107.02  3.000
 Q50  H322  C32  C33   109.46  3.000
 Q50  H321  C32  C33   110.05  3.000
 Q50  H322  C32  C31   108.65  3.000
 Q50  H321  C32  C31   109.03  3.000
 Q50  C33   C32  C31   112.48  3.000
 Q50  H332  C33  H331  106.19  3.000
 Q50  H332  C33  C34   110.00  3.000
 Q50  H331  C33  C34   107.37  3.000
 Q50  H332  C33  C32   110.54  3.000
 Q50  H331  C33  C32   109.91  3.000
 Q50  C34   C33  C32   112.58  3.000
 Q50  N36   C34  O35   122.82  3.000
 Q50  N36   C34  C33   114.75  3.000
 Q50  O35   C34  C33   122.42  3.000
 Q50  H362  N36  H361  117.47  3.000
 Q50  H362  N36  C34   121.92  3.000
 Q50  H361  N36  C34   120.58  3.000
 Q50  H30   N30  C28   118.33  3.000
 Q50  H30   N30  C31   116.32  3.000
 Q50  C28   N30  C31   123.50  3.000
 Q50  C20   C28  O29   121.42  3.000
 Q50  C20   C28  N30   115.03  3.000
 Q50  O29   C28  N30   123.51  3.000
 Q50  H20   C20  C19   109.11  3.000
 Q50  H20   C20  C21   108.43  3.000
 Q50  C19   C20  C21   112.63  3.000
 Q50  H20   C20  C28   109.62  3.000
 Q50  C19   C20  C28   109.81  3.000
 Q50  C21   C20  C28   107.19  3.000
 Q50  H212  C21  H211  107.16  3.000
 Q50  H212  C21  C22   110.22  3.000
 Q50  H211  C21  C22   110.27  3.000
 Q50  H212  C21  C20   108.83  3.000
 Q50  H211  C21  C20   108.75  3.000
 Q50  C22   C21  C20   111.48  3.000
 Q50  C27   C22  C23   118.47  3.000
 Q50  C27   C22  C21   120.91  3.000
 Q50  C23   C22  C21   120.49  3.000
 Q50  H23   C23  C24   119.61  3.000
 Q50  H23   C23  C22   119.55  3.000
 Q50  C24   C23  C22   120.84  3.000
 Q50  H24   C24  C25   120.05  3.000
 Q50  H24   C24  C23   119.83  3.000
 Q50  C25   C24  C23   120.13  3.000
 Q50  H25   C25  C26   120.12  3.000
 Q50  H25   C25  C24   120.30  3.000
 Q50  C26   C25  C24   119.58  3.000
 Q50  H26   C26  C27   119.84  3.000
 Q50  H26   C26  C25   120.08  3.000
 Q50  C27   C26  C25   120.09  3.000
 Q50  H27   C27  C26   119.50  3.000
 Q50  H27   C27  C22   119.60  3.000
 Q50  C26   C27  C22   120.90  3.000
 Q50  H192  C19  H191  104.52  3.000
 Q50  H192  C19  C17   107.20  3.000
 Q50  H191  C19  C17   107.34  3.000
 Q50  H192  C19  C20   110.61  3.000
 Q50  H191  C19  C20   110.94  3.000
 Q50  C17   C19  C20   115.57  3.000
 Q50  C9    C17  O18   120.72  3.000
 Q50  C9    C17  C19   115.10  3.000
 Q50  O18   C17  C19   124.15  3.000
 Q50  H9    C9   C10   108.68  3.000
 Q50  H9    C9   N8    108.25  3.000
 Q50  C10   C9   N8    111.61  3.000
 Q50  H9    C9   C17   109.15  3.000
 Q50  C10   C9   C17   108.42  3.000
 Q50  N8    C9   C17   110.68  3.000
 Q50  HN8   N8   C6    118.43  3.000
 Q50  HN8   N8   C9    117.79  3.000
 Q50  C6    N8   C9    122.38  3.000
 Q50  O5    C6   O7    125.91  3.000
 Q50  O5    C6   N8    109.72  3.000
 Q50  O7    C6   N8    124.35  3.000
 Q50  C1    O5   C6    122.35  3.000
 Q50  C2    C1   C3    112.24  3.000
 Q50  C2    C1   C4    109.54  3.000
 Q50  C3    C1   C4    109.59  3.000
 Q50  C2    C1   O5    110.69  3.000
 Q50  C3    C1   O5    111.24  3.000
 Q50  C4    C1   O5    103.15  3.000
 Q50  H43A  C4   H42   108.51  3.000
 Q50  H43A  C4   H41   107.81  3.000
 Q50  H42   C4   H41   107.80  3.000
 Q50  H43A  C4   C1    111.31  3.000
 Q50  H42   C4   C1    111.63  3.000
 Q50  H41   C4   C1    109.64  3.000
 Q50  H33   C3   H32   107.96  3.000
 Q50  H33   C3   H31A  108.60  3.000
 Q50  H32   C3   H31A  107.49  3.000
 Q50  H33   C3   C1    112.69  3.000
 Q50  H32   C3   C1    109.10  3.000
 Q50  H31A  C3   C1    110.83  3.000
 Q50  H23A  C2   H22   108.05  3.000
 Q50  H23A  C2   H21   107.67  3.000
 Q50  H22   C2   H21   108.35  3.000
 Q50  H23A  C2   C1    109.19  3.000
 Q50  H22   C2   C1    112.72  3.000
 Q50  H21   C2   C1    110.71  3.000
 Q50  H102  C10  H101  106.76  3.000
 Q50  H102  C10  C11   110.11  3.000
 Q50  H101  C10  C11   110.33  3.000
 Q50  H102  C10  C9    109.54  3.000
 Q50  H101  C10  C9    108.73  3.000
 Q50  C11   C10  C9    111.25  3.000
 Q50  C16   C11  C12   118.65  3.000
 Q50  C16   C11  C10   120.47  3.000
 Q50  C12   C11  C10   120.83  3.000
 Q50  H12   C12  C13   119.51  3.000
 Q50  H12   C12  C11   119.75  3.000
 Q50  C13   C12  C11   120.74  3.000
 Q50  H13   C13  C14   120.09  3.000
 Q50  H13   C13  C12   119.76  3.000
 Q50  C14   C13  C12   120.14  3.000
 Q50  H14   C14  C15   120.21  3.000
 Q50  H14   C14  C13   120.22  3.000
 Q50  C15   C14  C13   119.56  3.000
 Q50  H15   C15  C16   119.80  3.000
 Q50  H15   C15  C14   120.10  3.000
 Q50  C16   C15  C14   120.11  3.000
 Q50  H16   C16  C15   119.58  3.000
 Q50  H16   C16  C11   119.63  3.000
 Q50  C15   C16  C11   120.80  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
 Q50  CONST_01  C45   C44  C43  C42     0.00   0.0  0
 Q50  CONST_02  C45   C46  C47  C42     0.00   0.0  0
 Q50  CONST_03  C46   C47  C42  C43     0.00   0.0  0
 Q50  CONST_04  C46   C45  C44  C43     0.00   0.0  0
 Q50  CONST_05  C47   C42  C43  C44     0.00   0.0  0
 Q50  CONST_06  C47   C46  C45  C44     0.00   0.0  0
 Q50  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 Q50  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 Q50  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 Q50  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 Q50  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 Q50  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 Q50  CONST_13  C14   C13  C12  C11     0.00   0.0  0
 Q50  CONST_14  C14   C15  C16  C11     0.00   0.0  0
 Q50  CONST_15  C15   C16  C11  C12     0.00   0.0  0
 Q50  CONST_16  C15   C14  C13  C12     0.00   0.0  0
 Q50  CONST_17  C16   C11  C12  C13     0.00   0.0  0
 Q50  CONST_18  C16   C15  C14  C13     0.00   0.0  0
 Q50  CONST_19  C44   C43  C42  C41   180.00   0.0  0
 Q50  CONST_20  C46   C47  C42  C41   180.00   0.0  0
 Q50  CONST_21  C24   C23  C22  C21   180.00   0.0  0
 Q50  CONST_22  C26   C27  C22  C21   180.00   0.0  0
 Q50  CONST_23  C13   C12  C11  C10   180.00   0.0  0
 Q50  CONST_24  C15   C16  C11  C10   180.00   0.0  0
 Q50  CONST_25  H44   C44  C43  C42   180.00   0.0  0
 Q50  CONST_26  H46   C46  C47  C42   180.00   0.0  0
 Q50  CONST_27  H47   C47  C42  C43   180.00   0.0  0
 Q50  CONST_28  H45   C45  C44  C43   180.00   0.0  0
 Q50  CONST_29  H43   C43  C44  C45   180.00   0.0  0
 Q50  CONST_30  H24   C24  C23  C22   180.00   0.0  0
 Q50  CONST_31  H26   C26  C27  C22   180.00   0.0  0
 Q50  CONST_32  H27   C27  C22  C23   180.00   0.0  0
 Q50  CONST_33  H25   C25  C24  C23   180.00   0.0  0
 Q50  CONST_34  H23   C23  C24  C25   180.00   0.0  0
 Q50  CONST_35  H13   C13  C12  C11   180.00   0.0  0
 Q50  CONST_36  H15   C15  C16  C11   180.00   0.0  0
 Q50  CONST_37  H16   C16  C11  C12   180.00   0.0  0
 Q50  CONST_38  H14   C14  C13  C12   180.00   0.0  0
 Q50  CONST_39  H12   C12  C13  C14   180.00   0.0  0
 Q50  CONST_40  O38   C37  N39  C40     0.00   0.0  0
 Q50  CONST_41  C31   C37  N39  C40   180.00   0.0  0
 Q50  CONST_42  O29   C28  N30  C31     0.00   0.0  0
 Q50  CONST_43  C20   C28  N30  C31   180.00   0.0  0
 Q50  CONST_44  H501  N50  C48  O49     0.00   0.0  0
 Q50  CONST_45  H502  N50  C48  O49   180.00   0.0  0
 Q50  CONST_46  H39   N39  C37  O38   180.00   0.0  0
 Q50  CONST_47  H361  N36  C34  C33   180.00   0.0  0
 Q50  CONST_48  H362  N36  C34  C33     0.00   0.0  0
 Q50  CONST_49  H30   N30  C28  O29   180.00   0.0  0
 Q50  Var_01    C43   C42  C41  C40    98.47  30.0  2
 Q50  Var_02    C23   C22  C21  C20    79.77  30.0  2
 Q50  Var_03    C12   C11  C10  C9     91.95  30.0  2
 Q50  Var_04    C34   C33  C32  C31  -175.99  30.0  3
 Q50  Var_05    O35   C34  C33  C32    29.62  30.0  3
 Q50  Var_06    O18   C17  C19  C20    -6.62  30.0  3
 Q50  Var_07    O7    C6   N8   C9     10.22  30.0  2
 Q50  Var_08    C4    C1   O5   C6   -179.55  30.0  3
 Q50  Var_09    H41   C4   C1   O5    179.34  30.0  3
 Q50  Var_10    H31A  C3   C1   O5     51.92  30.0  3
 Q50  Var_11    H21   C2   C1   O5    -55.97  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
 Q50  chir_01  C40  C48  C41  N39  positiv
 Q50  chir_02  C31  N30  C37  C32  positiv
 Q50  chir_03  C20  C28  C21  C19  positiv
 Q50  chir_04  C9   N8   C10  C17  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
 Q50  plan-1  C41   0.020
 Q50  plan-1  C42   0.020
 Q50  plan-1  C43   0.020
 Q50  plan-1  C44   0.020
 Q50  plan-1  C45   0.020
 Q50  plan-1  C46   0.020
 Q50  plan-1  C47   0.020
 Q50  plan-1  H43   0.020
 Q50  plan-1  H44   0.020
 Q50  plan-1  H45   0.020
 Q50  plan-1  H46   0.020
 Q50  plan-1  H47   0.020
 Q50  plan-2  C19   0.020
 Q50  plan-2  C17   0.020
 Q50  plan-2  O18   0.020
 Q50  plan-2  C9    0.020
 Q50  plan-3  N8    0.020
 Q50  plan-3  C6    0.020
 Q50  plan-3  O7    0.020
 Q50  plan-3  O5    0.020
 Q50  plan-4  C21   0.020
 Q50  plan-4  C22   0.020
 Q50  plan-4  C23   0.020
 Q50  plan-4  C24   0.020
 Q50  plan-4  C25   0.020
 Q50  plan-4  C26   0.020
 Q50  plan-4  C27   0.020
 Q50  plan-4  H23   0.020
 Q50  plan-4  H24   0.020
 Q50  plan-4  H25   0.020
 Q50  plan-4  H26   0.020
 Q50  plan-4  H27   0.020
 Q50  plan-5  C10   0.020
 Q50  plan-5  C11   0.020
 Q50  plan-5  C12   0.020
 Q50  plan-5  C13   0.020
 Q50  plan-5  C14   0.020
 Q50  plan-5  C15   0.020
 Q50  plan-5  C16   0.020
 Q50  plan-5  H12   0.020
 Q50  plan-5  H13   0.020
 Q50  plan-5  H14   0.020
 Q50  plan-5  H15   0.020
 Q50  plan-5  H16   0.020
 Q50  plan-6  O49   0.020
 Q50  plan-6  C48   0.020
 Q50  plan-6  N50   0.020
 Q50  plan-6  C40   0.020
 Q50  plan-6  H501  0.020
 Q50  plan-6  H502  0.020
 Q50  plan-7  C40   0.020
 Q50  plan-7  N39   0.020
 Q50  plan-7  C37   0.020
 Q50  plan-7  O38   0.020
 Q50  plan-7  C31   0.020
 Q50  plan-7  H39   0.020
 Q50  plan-8  C33   0.020
 Q50  plan-8  C34   0.020
 Q50  plan-8  O35   0.020
 Q50  plan-8  N36   0.020
 Q50  plan-8  H361  0.020
 Q50  plan-8  H362  0.020
 Q50  plan-9  C31   0.020
 Q50  plan-9  N30   0.020
 Q50  plan-9  C28   0.020
 Q50  plan-9  O29   0.020
 Q50  plan-9  C20   0.020
 Q50  plan-9  H30   0.020

