# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 17:36:11 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H]1N(CCC[C@@]1(Oc2ccc(cc2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCO)C(=O)c5cnccc5C(F)(F)F
#
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
 62Q  62Q  {4-[2-(2-hydroxyethoxy)phenyl]piperazin-1-yl}[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-3-yl]methanone  ligand  88  50  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_62Q
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
 62Q  F1   F  F     0  -0.306  -0.4626   7.1848   1.2840
 62Q  F2   F  F     0  -0.316  -0.1736   7.5921  -0.8070
 62Q  F3   F  F     0  -0.310   1.5173   7.1433   0.4395
 62Q  F4   F  F     0  -0.300  -1.8060  -6.0241   1.1881
 62Q  F5   F  F     0  -0.301  -1.2661  -4.0565   0.5170
 62Q  F6   F  F     0  -0.308  -2.3050  -5.4023  -0.8055
 62Q  C1   C  CH2   0  -0.518  -0.4984   0.4348   1.1410
 62Q  C2   C  CH2   0  -0.430  -1.0372  -0.7648   1.9050
 62Q  C3   C  CH2   0  -0.324  -2.5160  -0.9559   1.6252
 62Q  N1   N  NT    0  -0.467  -2.7469  -1.1051   0.1928
 62Q  C4   C  CH1   0  -0.053  -2.2870   0.0655  -0.5729
 62Q  C5   C  CT    0   0.101  -0.7508   0.2749  -0.3654
 62Q  C6   C  C     0   0.600   0.0649  -0.9145  -0.9275
 62Q  N2   N  NT    0  -0.471   1.4154  -0.9081  -0.8067
 62Q  O1   O  O     0  -0.451  -0.5204  -1.8522  -1.4369
 62Q  C7   C  CR6   0   0.380  -0.2285   2.6658  -0.7481
 62Q  C8   C  CR16  0  -0.325   0.8972   3.3705  -1.1742
 62Q  C9   C  CR16  0  -0.261   1.0494   4.7073  -0.8592
 62Q  C10  C  CR6   0  -0.214   0.0824   5.3624  -0.1037
 62Q  C11  C  CR16  0  -0.268  -1.0466   4.6669   0.3064
 62Q  C12  C  CR16  0  -0.333  -1.2090   3.3290  -0.0167
 62Q  O3   O  O     0  -0.459  -3.3039  -2.5636  -1.4943
 62Q  C14  C  CR6   0  -0.182  -3.9584  -3.1613   0.6505
 62Q  C15  C  CR16  0  -0.038  -5.1970  -2.7552   1.1394
 62Q  N3   N  N     0  -0.389  -5.9940  -3.5215   1.8671
 62Q  C16  C  CR16  0  -0.044  -5.5820  -4.7484   2.1516
 62Q  C17  C  CR16  0  -0.366  -4.3660  -5.2583   1.7233
 62Q  C18  C  CR6   0  -0.099  -3.5410  -4.4536   0.9535
 62Q  C19  C  CH2   0  -0.307   2.1653  -2.0730  -1.2565
 62Q  C20  C  CH2   0  -0.307   3.1747  -2.4972  -0.2030
 62Q  N4   N  NT    0  -0.501   4.0690  -1.3998   0.0937
 62Q  C21  C  CH2   0  -0.293   3.3250  -0.2437   0.5706
 62Q  C22  C  CH2   0  -0.340   2.3028   0.1908  -0.4607
 62Q  C23  C  CR6   0   0.241   5.2494  -1.6951   0.7930
 62Q  C24  C  CR16  0  -0.334   5.4168  -2.8478   1.5516
 62Q  C25  C  CR16  0  -0.273   6.6130  -3.1159   2.2120
 62Q  C26  C  CR16  0  -0.263   7.6572  -2.2142   2.1318
 62Q  C27  C  CR16  0  -0.381   7.5191  -1.0543   1.3734
 62Q  C28  C  CR6   0   0.352   6.3364  -0.7975   0.6941
 62Q  O4   O  O2    0  -0.466   6.1423   0.2719  -0.0994
 62Q  C32  C  CH2   0  -0.205   7.0116   1.3836  -0.0064
 62Q  C33  C  CH2   0  -0.174   6.3768   2.5334  -0.7460
 62Q  O5   O  OH1   0  -0.661   5.1996   2.9248  -0.0786
 62Q  C35  C  CT    0   1.052   0.2399   6.8144   0.2072
 62Q  C36  C  CT    0   1.077  -2.2239  -4.9842   0.4611
 62Q  C37  C  CH2   0  -0.435  -2.8322   0.1739  -2.0033
 62Q  C38  C  CH2   0  -0.434  -3.0292   1.6023  -2.5109
 62Q  C39  C  CH3   0  -0.662  -3.8018   1.6103  -3.8240
 62Q  H1   H  HCH2  0   0.267  -1.0136   1.3241   1.5088
 62Q  H2   H  HCH2  0   0.277   0.5555   0.5792   1.3700
 62Q  H3   H  HCH2  0   0.240  -0.4908  -1.6743   1.6480
 62Q  H4   H  HCH2  0   0.264  -0.8938  -0.5998   2.9737
 62Q  H5   H  HCH2  0   0.285  -2.8807  -1.8249   2.1641
 62Q  H6   H  HCH2  0   0.250  -3.0784  -0.0905   1.9908
 62Q  H7   H  HCH1  0   0.252  -2.7450   0.9045  -0.0303
 62Q  H8   H  HCR6  0   0.281   1.6534   2.8655  -1.7613
 62Q  H9   H  HCR6  0   0.278   1.9341   5.2254  -1.2056
 62Q  H10  H  HCR6  0   0.279  -1.8244   5.1535   0.8790
 62Q  H11  H  HCR6  0   0.291  -2.1135   2.8323   0.3015
 62Q  H12  H  HCR6  0   0.282  -5.5528  -1.7532   0.9231
 62Q  H13  H  HCR6  0   0.282  -6.2431  -5.3615   2.7517
 62Q  H14  H  HCR6  0   0.293  -4.0902  -6.2658   1.9993
 62Q  H15  H  HCH2  0   0.271   1.4830  -2.8945  -1.4518
 62Q  H16  H  HCH2  0   0.240   2.6849  -1.8349  -2.1906
 62Q  H17  H  HCH2  0   0.210   2.6293  -2.8526   0.6860
 62Q  H18  H  HCH2  0   0.258   3.7473  -3.3397  -0.5946
 62Q  H19  H  HCH2  0   0.213   2.8169  -0.4703   1.5210
 62Q  H20  H  HCH2  0   0.273   3.9938   0.5958   0.7421
 62Q  H21  H  HCH2  0   0.255   2.8251   0.5222  -1.3654
 62Q  H22  H  HCH2  0   0.264   1.7695   1.0461  -0.0686
 62Q  H23  H  HCR6  0   0.264   4.6010  -3.5530   1.6425
 62Q  H24  H  HCR6  0   0.249   6.7123  -4.0227   2.7942
 62Q  H25  H  HCR6  0   0.253   8.5898  -2.4040   2.6471
 62Q  H26  H  HCR6  0   0.275   8.3561  -0.3727   1.2992
 62Q  H27  H  HCH2  0   0.228   7.1876   1.6542   1.0412
 62Q  H28  H  HCH2  0   0.230   7.9841   1.1647  -0.4606
 62Q  H29  H  HCH2  0   0.207   7.1155   3.3439  -0.7853
 62Q  H30  H  HCH2  0   0.210   6.1793   2.2322  -1.7817
 62Q  H31  H  HOH1  0   0.454   4.7241   3.5396  -0.6436
 62Q  H32  H  HCH2  0   0.240  -2.2292  -0.3971  -2.7076
 62Q  H33  H  HCH2  0   0.234  -3.8212  -0.2838  -2.0073
 62Q  H34  H  HCH2  0   0.213  -3.5822   2.1856  -1.7677
 62Q  H35  H  HCH2  0   0.229  -2.0782   2.1107  -2.6619
 62Q  H36  H  HCH3  0   0.229  -3.9356   2.6257  -4.1986
 62Q  H37  H  HCH3  0   0.218  -3.2774   1.0421  -4.5945
 62Q  H38  H  HCH3  0   0.217  -4.7926   1.1674  -3.7059
 62Q  O2   O  O2    0  -0.520  -0.3068   1.3787  -1.1594
 62Q  C13  C  C     0   0.534  -3.2550  -2.2444  -0.3222

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
 62Q  N3   C16  aromatic  1.325  0.020  1.325
 62Q  N3   C15  aromatic  1.324  0.020  1.324
 62Q  C16  C17  aromatic  1.386  0.020  1.386
 62Q  C39  C38  single    1.524  0.020  1.524
 62Q  C15  C14  aromatic  1.392  0.020  1.392
 62Q  C38  C37  single    1.529  0.020  1.529
 62Q  C17  C18  aromatic  1.386  0.020  1.386
 62Q  C14  C18  aromatic  1.391  0.020  1.391
 62Q  C14  C13  single    1.510  0.020  1.510
 62Q  C18  C36  single    1.503  0.020  1.503
 62Q  C13  O3   double    1.216  0.020  1.216
 62Q  C13  N1   single    1.350  0.020  1.350
 62Q  C37  C4   single    1.535  0.020  1.535
 62Q  N1   C3   single    1.459  0.020  1.459
 62Q  N1   C4   single    1.472  0.020  1.472
 62Q  C3   C2   single    1.517  0.020  1.517
 62Q  C4   C5   single    1.564  0.020  1.564
 62Q  C36  F4   single    1.336  0.020  1.336
 62Q  C36  F6   single    1.336  0.020  1.336
 62Q  C36  F5   single    1.335  0.020  1.335
 62Q  C2   C1   single    1.521  0.020  1.521
 62Q  C5   C1   single    1.536  0.020  1.536
 62Q  C5   C6   single    1.548  0.020  1.548
 62Q  C5   O2   single    1.430  0.020  1.430
 62Q  C22  N2   single    1.454  0.020  1.454
 62Q  C22  C21  single    1.516  0.020  1.516
 62Q  C6   N2   single    1.356  0.020  1.356
 62Q  C6   O1   double    1.217  0.020  1.217
 62Q  O5   C33  single    1.409  0.020  1.409
 62Q  N2   C19  single    1.457  0.020  1.457
 62Q  O2   C7   single    1.353  0.020  1.353
 62Q  C19  C20  single    1.519  0.020  1.519
 62Q  C21  N4   single    1.455  0.020  1.455
 62Q  C33  C32  single    1.507  0.020  1.507
 62Q  C7   C8   aromatic  1.395  0.020  1.395
 62Q  C7   C12  aromatic  1.391  0.020  1.391
 62Q  C8   C9   aromatic  1.382  0.020  1.382
 62Q  N4   C20  single    1.446  0.020  1.446
 62Q  N4   C23  single    1.403  0.020  1.403
 62Q  C32  O4   single    1.414  0.020  1.414
 62Q  C12  C11  aromatic  1.386  0.020  1.386
 62Q  C9   C10  aromatic  1.391  0.020  1.391
 62Q  O4   C28  single    1.346  0.020  1.346
 62Q  C23  C28  aromatic  1.413  0.020  1.413
 62Q  C23  C24  aromatic  1.390  0.020  1.390
 62Q  C11  C10  aromatic  1.388  0.020  1.388
 62Q  C28  C27  aromatic  1.388  0.020  1.388
 62Q  C24  C25  aromatic  1.393  0.020  1.393
 62Q  C10  C35  single    1.493  0.020  1.493
 62Q  C27  C26  aromatic  1.393  0.020  1.393
 62Q  C25  C26  aromatic  1.382  0.020  1.382
 62Q  C35  F2   single    1.343  0.020  1.343
 62Q  C35  F1   single    1.338  0.020  1.338
 62Q  C35  F3   single    1.339  0.020  1.339
 62Q  C1   H1   single    0.970  0.020  1.090
 62Q  C1   H2   single    0.970  0.020  1.090
 62Q  C2   H3   single    0.970  0.020  1.090
 62Q  C2   H4   single    0.970  0.020  1.090
 62Q  C3   H5   single    0.970  0.020  1.090
 62Q  C3   H6   single    0.970  0.020  1.090
 62Q  C4   H7   single    0.970  0.020  1.090
 62Q  C8   H8   single    0.930  0.020  1.080
 62Q  C9   H9   single    0.930  0.020  1.080
 62Q  C11  H10  single    0.930  0.020  1.080
 62Q  C12  H11  single    0.930  0.020  1.080
 62Q  C15  H12  single    0.930  0.020  1.080
 62Q  C16  H13  single    0.930  0.020  1.080
 62Q  C17  H14  single    0.930  0.020  1.080
 62Q  C19  H15  single    0.970  0.020  1.090
 62Q  C19  H16  single    0.970  0.020  1.090
 62Q  C20  H17  single    0.970  0.020  1.090
 62Q  C20  H18  single    0.970  0.020  1.090
 62Q  C21  H19  single    0.970  0.020  1.090
 62Q  C21  H20  single    0.970  0.020  1.090
 62Q  C22  H21  single    0.970  0.020  1.090
 62Q  C22  H22  single    0.970  0.020  1.090
 62Q  C24  H23  single    0.930  0.020  1.080
 62Q  C25  H24  single    0.930  0.020  1.080
 62Q  C26  H25  single    0.930  0.020  1.080
 62Q  C27  H26  single    0.930  0.020  1.080
 62Q  C32  H27  single    0.970  0.020  1.090
 62Q  C32  H28  single    0.970  0.020  1.090
 62Q  C33  H29  single    0.970  0.020  1.090
 62Q  C33  H30  single    0.970  0.020  1.090
 62Q  O5   H31  single    0.850  0.020  0.980
 62Q  C37  H32  single    0.970  0.020  1.090
 62Q  C37  H33  single    0.970  0.020  1.090
 62Q  C38  H34  single    0.970  0.020  1.090
 62Q  C38  H35  single    0.970  0.020  1.090
 62Q  C39  H36  single    0.970  0.020  1.090
 62Q  C39  H37  single    0.970  0.020  1.090
 62Q  C39  H38  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
 62Q  H2   C1   H1   106.15  3.000
 62Q  H2   C1   C5   112.30  3.000
 62Q  H1   C1   C5   109.74  3.000
 62Q  H2   C1   C2   110.00  3.000
 62Q  H1   C1   C2   107.82  3.000
 62Q  C5   C1   C2   110.64  3.000
 62Q  H4   C2   H3   106.91  3.000
 62Q  H4   C2   C3   109.14  3.000
 62Q  H3   C2   C3   109.85  3.000
 62Q  H4   C2   C1   109.04  3.000
 62Q  H3   C2   C1   111.19  3.000
 62Q  C3   C2   C1   110.61  3.000
 62Q  H6   C3   H5   107.12  3.000
 62Q  H6   C3   N1   109.12  3.000
 62Q  H5   C3   N1   110.63  3.000
 62Q  H6   C3   C2   109.85  3.000
 62Q  H5   C3   C2   109.67  3.000
 62Q  N1   C3   C2   110.39  3.000
 62Q  C13  N1   C4   126.18  3.000
 62Q  C4   N1   C3   112.32  3.000
 62Q  C13  N1   C3   121.38  3.000
 62Q  H7   C4   C37  104.96  3.000
 62Q  H7   C4   C5   103.98  3.000
 62Q  C37  C4   C5   117.59  3.000
 62Q  H7   C4   N1   102.71  3.000
 62Q  C5   C4   N1   110.14  3.000
 62Q  C37  C4   N1   115.46  3.000
 62Q  O2   C5   C6   103.17  3.000
 62Q  O2   C5   C4   109.54  3.000
 62Q  C6   C5   C4   111.50  3.000
 62Q  O2   C5   C1   114.40  3.000
 62Q  C6   C5   C1   110.46  3.000
 62Q  C4   C5   C1   107.79  3.000
 62Q  O1   C6   N2   121.32  3.000
 62Q  O1   C6   C5   119.38  3.000
 62Q  N2   C6   C5   119.27  3.000
 62Q  C22  N2   C19  111.33  3.000
 62Q  C19  N2   C6   118.78  3.000
 62Q  C22  N2   C6   129.24  3.000
 62Q  C12  C7   C8   119.25  3.000
 62Q  C12  C7   O2   124.90  3.000
 62Q  C8   C7   O2   115.74  3.000
 62Q  H8   C8   C9   119.88  3.000
 62Q  H8   C8   C7   119.59  3.000
 62Q  C9   C8   C7   120.53  3.000
 62Q  H9   C9   C10  121.11  3.000
 62Q  H9   C9   C8   118.70  3.000
 62Q  C10  C9   C8   120.19  3.000
 62Q  C35  C10  C11  120.77  3.000
 62Q  C35  C10  C9   119.85  3.000
 62Q  C11  C10  C9   119.34  3.000
 62Q  H10  C11  C12  118.26  3.000
 62Q  H10  C11  C10  121.06  3.000
 62Q  C12  C11  C10  120.68  3.000
 62Q  H11  C12  C11  118.26  3.000
 62Q  H11  C12  C7   121.73  3.000
 62Q  C11  C12  C7   120.00  3.000
 62Q  C18  C14  C15  117.47  3.000
 62Q  C18  C14  C13  124.35  3.000
 62Q  C15  C14  C13  117.61  3.000
 62Q  H12  C15  N3   116.54  3.000
 62Q  H12  C15  C14  119.41  3.000
 62Q  N3   C15  C14  124.05  3.000
 62Q  C16  N3   C15  117.83  3.000
 62Q  H13  C16  C17  119.89  3.000
 62Q  H13  C16  N3   116.95  3.000
 62Q  C17  C16  N3   123.16  3.000
 62Q  H14  C17  C18  122.10  3.000
 62Q  H14  C17  C16  119.20  3.000
 62Q  C18  C17  C16  118.70  3.000
 62Q  C36  C18  C17  119.92  3.000
 62Q  C36  C18  C14  121.29  3.000
 62Q  C17  C18  C14  118.79  3.000
 62Q  H16  C19  H15  108.02  3.000
 62Q  H16  C19  C20  109.69  3.000
 62Q  H15  C19  C20  109.33  3.000
 62Q  H16  C19  N2   109.50  3.000
 62Q  H15  C19  N2   109.71  3.000
 62Q  C20  C19  N2   110.56  3.000
 62Q  H18  C20  H17  107.48  3.000
 62Q  H18  C20  N4   109.57  3.000
 62Q  H17  C20  N4   112.66  3.000
 62Q  H18  C20  C19  108.38  3.000
 62Q  H17  C20  C19  108.70  3.000
 62Q  N4   C20  C19  109.95  3.000
 62Q  C23  N4   C21  115.72  3.000
 62Q  C23  N4   C20  117.55  3.000
 62Q  C21  N4   C20  110.73  3.000
 62Q  H20  C21  H19  107.86  3.000
 62Q  H20  C21  C22  107.51  3.000
 62Q  H19  C21  C22  109.57  3.000
 62Q  H20  C21  N4   110.53  3.000
 62Q  H19  C21  N4   110.81  3.000
 62Q  C22  C21  N4   110.46  3.000
 62Q  H22  C22  H21  107.16  3.000
 62Q  H22  C22  C21  108.21  3.000
 62Q  H21  C22  C21  109.08  3.000
 62Q  H22  C22  N2   112.52  3.000
 62Q  H21  C22  N2   108.84  3.000
 62Q  C21  C22  N2   110.91  3.000
 62Q  C28  C23  C24  118.18  3.000
 62Q  C24  C23  N4   123.21  3.000
 62Q  C28  C23  N4   118.58  3.000
 62Q  H23  C24  C25  118.83  3.000
 62Q  H23  C24  C23  119.70  3.000
 62Q  C25  C24  C23  121.46  3.000
 62Q  H24  C25  C26  120.57  3.000
 62Q  H24  C25  C24  119.69  3.000
 62Q  C26  C25  C24  119.73  3.000
 62Q  H25  C26  C27  119.39  3.000
 62Q  H25  C26  C25  120.60  3.000
 62Q  C27  C26  C25  120.00  3.000
 62Q  H26  C27  C28  120.60  3.000
 62Q  H26  C27  C26  119.03  3.000
 62Q  C28  C27  C26  120.34  3.000
 62Q  O4   C28  C27  123.96  3.000
 62Q  C27  C28  C23  120.24  3.000
 62Q  O4   C28  C23  115.79  3.000
 62Q  C32  O4   C28  119.82  3.000
 62Q  H28  C32  H27  107.63  3.000
 62Q  H28  C32  C33  108.84  3.000
 62Q  H27  C32  C33  110.38  3.000
 62Q  H28  C32  O4   111.18  3.000
 62Q  H27  C32  O4   110.83  3.000
 62Q  C33  C32  O4   107.97  3.000
 62Q  H30  C33  H29  106.88  3.000
 62Q  H30  C33  O5   111.91  3.000
 62Q  H29  C33  O5   111.98  3.000
 62Q  H30  C33  C32  109.25  3.000
 62Q  H29  C33  C32  107.31  3.000
 62Q  O5   C33  C32  109.36  3.000
 62Q  H31  O5   C33  108.23  3.000
 62Q  C10  C35  F3   112.05  3.000
 62Q  F3   C35  F2   106.40  3.000
 62Q  C10  C35  F2   111.92  3.000
 62Q  F3   C35  F1   107.05  3.000
 62Q  F2   C35  F1   106.61  3.000
 62Q  C10  C35  F1   112.42  3.000
 62Q  C18  C36  F6   111.58  3.000
 62Q  F6   C36  F5   107.50  3.000
 62Q  C18  C36  F5   111.70  3.000
 62Q  F5   C36  F4   107.09  3.000
 62Q  F6   C36  F4   106.94  3.000
 62Q  C18  C36  F4   111.75  3.000
 62Q  H33  C37  H32  106.25  3.000
 62Q  H33  C37  C38  105.92  3.000
 62Q  H32  C37  C38  110.28  3.000
 62Q  H33  C37  C4   107.23  3.000
 62Q  H32  C37  C4   111.66  3.000
 62Q  C38  C37  C4   114.92  3.000
 62Q  H35  C38  H34  106.65  3.000
 62Q  H35  C38  C39  108.72  3.000
 62Q  H34  C38  C39  109.04  3.000
 62Q  H35  C38  C37  111.71  3.000
 62Q  H34  C38  C37  109.72  3.000
 62Q  C39  C38  C37  110.88  3.000
 62Q  H38  C39  H37  107.53  3.000
 62Q  H38  C39  H36  107.67  3.000
 62Q  H37  C39  H36  107.53  3.000
 62Q  H38  C39  C38  111.40  3.000
 62Q  H37  C39  C38  111.23  3.000
 62Q  H36  C39  C38  111.30  3.000
 62Q  C7   O2   C5   125.67  3.000
 62Q  C14  C13  O3   116.28  3.000
 62Q  O3   C13  N1   127.20  3.000
 62Q  C14  C13  N1   116.23  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
 62Q  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 62Q  CONST_02  C10  C11  C12  C7      0.00   0.0  0
 62Q  CONST_03  C11  C12  C7   C8      0.00   0.0  0
 62Q  CONST_04  C11  C10  C9   C8      0.00   0.0  0
 62Q  CONST_05  C12  C7   C8   C9      0.00   0.0  0
 62Q  CONST_06  C12  C11  C10  C9      0.00   0.0  0
 62Q  CONST_07  C16  N3   C15  C14     0.00   0.0  0
 62Q  CONST_08  C16  C17  C18  C14     0.00   0.0  0
 62Q  CONST_09  C17  C16  N3   C15     0.00   0.0  0
 62Q  CONST_10  C17  C18  C14  C15     0.00   0.0  0
 62Q  CONST_11  C18  C17  C16  N3      0.00   0.0  0
 62Q  CONST_12  C18  C14  C15  N3      0.00   0.0  0
 62Q  CONST_13  C26  C27  C28  C23     0.00   0.0  0
 62Q  CONST_14  C26  C25  C24  C23     0.00   0.0  0
 62Q  CONST_15  C27  C28  C23  C24     0.00   0.0  0
 62Q  CONST_16  C27  C26  C25  C24     0.00   0.0  0
 62Q  CONST_17  C28  C23  C24  C25     0.00   0.0  0
 62Q  CONST_18  C28  C27  C26  C25     0.00   0.0  0
 62Q  CONST_19  C27  C28  C23  N4    180.00   0.0  0
 62Q  CONST_20  C25  C24  C23  N4    180.00   0.0  0
 62Q  CONST_21  C9   C8   C7   O2    180.00   0.0  0
 62Q  CONST_22  C11  C12  C7   O2    180.00   0.0  0
 62Q  CONST_23  C35  C10  C9   C8    180.00   0.0  0
 62Q  CONST_24  C35  C10  C11  C12   180.00   0.0  0
 62Q  CONST_25  N3   C15  C14  C13   180.00   0.0  0
 62Q  CONST_26  C17  C18  C14  C13   180.00   0.0  0
 62Q  CONST_27  C36  C18  C14  C15   180.00   0.0  0
 62Q  CONST_28  C36  C18  C17  C16   180.00   0.0  0
 62Q  CONST_29  O4   C28  C23  N4      0.00   0.0  0
 62Q  CONST_30  O4   C28  C23  C24   180.00   0.0  0
 62Q  CONST_31  O4   C28  C27  C26   180.00   0.0  0
 62Q  CONST_33  C14  C13  N1   C4    180.00   0.0  0
 62Q  CONST_34  C22  N2   C6   C5      0.00   0.0  0
 62Q  CONST_35  C19  N2   C6   C5    180.00   0.0  0
 62Q  CONST_36  H9   C9   C8   C7    180.00   0.0  0
 62Q  CONST_37  H10  C11  C12  C7    180.00   0.0  0
 62Q  CONST_38  H11  C12  C7   C8    180.00   0.0  0
 62Q  CONST_39  H8   C8   C9   C10   180.00   0.0  0
 62Q  CONST_40  H14  C17  C18  C14   180.00   0.0  0
 62Q  CONST_41  H13  C16  N3   C15   180.00   0.0  0
 62Q  CONST_42  H12  C15  N3   C16   180.00   0.0  0
 62Q  CONST_43  H23  C24  C23  N4      0.00   0.0  0
 62Q  CONST_44  H26  C27  C28  C23   180.00   0.0  0
 62Q  CONST_45  H24  C25  C24  C23   180.00   0.0  0
 62Q  CONST_46  H25  C26  C25  C24   180.00   0.0  0
 62Q  CONST_47  O3   C13  N1   C3    180.00   0.0  0
 62Q  CONST_48  O3   C13  N1   C4      0.00   0.0  0
 62Q  CONST_49  C22  N2   C6   O1    180.00   0.0  0
 62Q  CONST_50  C19  N2   C6   O1      0.00   0.0  0
 62Q  Var_01    N1   C3   C2   C1     56.90  30.0  1
 62Q  Var_02    C4   N1   C3   C2    -59.43  30.0  1
 62Q  Var_03    C5   C1   C2   C3    -56.90  30.0  1
 62Q  Var_04    N4   C21  C22  N2     55.87  30.0  1
 62Q  Var_05    N4   C20  C19  N2    -57.59  30.0  1
 62Q  Var_06    C21  C22  N2   C19   -55.24  30.0  1
 62Q  Var_07    C21  N4   C20  C19    58.84  30.0  1
 62Q  Var_08    C22  N2   C19  C20    56.05  30.0  1
 62Q  Var_09    C22  C21  N4   C20   -58.12  30.0  1
 62Q  Var_10    C28  C23  N4   C20   158.00  30.0  2
 62Q  Var_11    C15  C14  C13  N1     71.66  30.0  2
 62Q  Var_12    C8   C7   O2   C5    139.53  30.0  2
 62Q  Var_13    C9   C10  C35  F1   -157.85  30.0  3
 62Q  Var_14    C17  C18  C36  F4    -20.74  30.0  3
 62Q  Var_15    C39  C38  C37  C4   -169.70  30.0  2
 62Q  Var_16    C33  C32  O4   C28  -166.61  30.0  2
 62Q  Var_17    O5   C33  C32  O4     65.91  30.0  2
 62Q  Var_18    H36  C39  C38  C37  -179.31  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
 62Q  chir_01  C4  C37  N1  C5  negativ
 62Q  chir_02  C5  C6   C1  C4  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
 62Q  plan-1  C7   0.020
 62Q  plan-1  C8   0.020
 62Q  plan-1  C9   0.020
 62Q  plan-1  C10  0.020
 62Q  plan-1  C11  0.020
 62Q  plan-1  C12  0.020
 62Q  plan-1  C35  0.020
 62Q  plan-1  H8   0.020
 62Q  plan-1  H9   0.020
 62Q  plan-1  H10  0.020
 62Q  plan-1  H11  0.020
 62Q  plan-1  O2   0.020
 62Q  plan-2  C14  0.020
 62Q  plan-2  C15  0.020
 62Q  plan-2  N3   0.020
 62Q  plan-2  C16  0.020
 62Q  plan-2  C17  0.020
 62Q  plan-2  C18  0.020
 62Q  plan-2  C36  0.020
 62Q  plan-2  H12  0.020
 62Q  plan-2  H13  0.020
 62Q  plan-2  H14  0.020
 62Q  plan-2  C13  0.020
 62Q  plan-3  C5   0.020
 62Q  plan-3  C6   0.020
 62Q  plan-3  N2   0.020
 62Q  plan-3  O1   0.020
 62Q  plan-3  C19  0.020
 62Q  plan-3  C22  0.020
 62Q  plan-4  N4   0.020
 62Q  plan-4  C23  0.020
 62Q  plan-4  C24  0.020
 62Q  plan-4  C25  0.020
 62Q  plan-4  C26  0.020
 62Q  plan-4  C27  0.020
 62Q  plan-4  C28  0.020
 62Q  plan-4  O4   0.020
 62Q  plan-4  H23  0.020
 62Q  plan-4  H24  0.020
 62Q  plan-4  H25  0.020
 62Q  plan-4  H26  0.020
 62Q  plan-5  C3   0.020
 62Q  plan-5  N1   0.020
 62Q  plan-5  C4   0.020
 62Q  plan-5  O3   0.020
 62Q  plan-5  C14  0.020
 62Q  plan-5  C13  0.020

