# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 08:59:37 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cccc2c1cccc2[S](=O)(=O)NCCCCCCCCNC(=O)CC[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
#
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
 C3Q  C3Q  N-[8-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)octyl]-3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]propanamide  ligand  89  40  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_C3Q
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
 C3Q  C1    C  CH2   0  -0.416  -12.6556   1.3926   0.7441
 C3Q  C2    C  CH1   0  -0.248  -12.4141  -0.0939   0.4726
 C3Q  C3    C  CH2   0  -0.416  -12.6400  -0.3846  -1.0127
 C3Q  C4    C  CH2   0  -0.396  -10.9744  -0.4490   0.8437
 C3Q  C5    C  CR16  0  -0.243  -11.6808   2.2264  -0.0894
 C3Q  C6    C  C     0  -0.419  -11.9046   1.9354  -1.5754
 C3Q  C7    C  C     0  -0.408  -10.2424   1.8626   0.2859
 C3Q  C8    C  CR16  0  -0.243  -11.6655   0.4480  -1.8478
 C3Q  C9    C  CR6   0  -0.091   -9.9729   0.3747   0.0188
 C3Q  C10   C  C     0  -0.409  -10.2264   0.0891  -1.4687
 C3Q  C11   C  CR16  0  -0.341    8.7525   2.4593   1.8227
 C3Q  C12   C  CR16  0  -0.230    8.3137   1.2895   2.4625
 C3Q  C13   C  CR16  0  -0.376    7.9731   0.1703   1.7554
 C3Q  C14   C  CR6   0   0.300    8.8372   2.5171   0.4515
 C3Q  C15   C  CR66  0   0.042    8.4001   1.3888  -0.3166
 C3Q  C16   C  CR66  0   0.193    7.9954   0.1912   0.3401
 C3Q  C17   C  CR6   0  -0.271    7.5970  -0.9033  -0.4842
 C3Q  C18   C  CR16  0  -0.246    7.5688  -0.8050  -1.8509
 C3Q  C19   C  CR16  0  -0.249    7.9200   0.4001  -2.4771
 C3Q  C20   C  CR16  0  -0.289    8.3189   1.4685  -1.7255
 C3Q  C21   C  CH3   0  -0.546    9.2021   4.9132   0.4599
 C3Q  C22   C  CH3   0  -0.545   10.6092   3.4892  -0.8627
 C3Q  C23   C  C     0   0.526   -6.0951   0.2554   0.3441
 C3Q  N2    N  NH1   0  -0.622   -5.5267  -0.8492  -0.1672
 C3Q  C24   C  CH2   0  -0.275   -4.3446  -1.4664   0.3920
 C3Q  C25   C  CH2   0  -0.427   -3.0325  -0.9058  -0.1430
 C3Q  C26   C  CH2   0  -0.422   -1.8350  -1.5842   0.5096
 C3Q  C27   C  CH2   0  -0.413   -0.4920  -1.0753   0.0031
 C3Q  C28   C  CH2   0  -0.413    0.6889  -1.7571   0.6821
 C3Q  C29   C  CH2   0  -0.424    2.0402  -1.2739   0.1727
 C3Q  C30   C  CH2   0  -0.427    3.2100  -1.9624   0.8638
 C3Q  C31   C  CH2   0  -0.279    4.5457  -1.5061   0.3019
 C3Q  N3    N  NC1   0  -0.731    5.6502  -2.1486   1.0114
 C3Q  S1    S  S     0   1.360    7.0536  -2.4484   0.2162
 C3Q  O2    O  OS    0  -0.661    8.0102  -2.8991   1.2156
 C3Q  O3    O  O     0  -0.508   -5.6233   0.8582   1.3013
 C3Q  H1    H  HCH2  0   0.219  -13.6881   1.6594   0.4950
 C3Q  H1A   H  HCH2  0   0.219  -12.5235   1.6085   1.8095
 C3Q  H2    H  HCH1  0   0.220  -13.1033  -0.6944   1.0741
 C3Q  H3    H  HCH2  0   0.218  -12.4964  -1.4512  -1.2148
 C3Q  H3A   H  HCH2  0   0.219  -13.6724  -0.1486  -1.2917
 C3Q  H4    H  HCH2  0   0.218  -10.8063  -0.2700   1.9121
 C3Q  H4A   H  HCH2  0   0.217  -10.7967  -1.5181   0.6781
 C3Q  H5    H  HCR6  0   0.220  -11.8465   3.2905   0.1053
 C3Q  H6    H  H     0   0.220  -12.9228   2.2135  -1.8662
 C3Q  H6A   H  H     0   0.219  -11.2267   2.5429  -2.1839
 C3Q  H7    H  H     0   0.222   -9.5494   2.4844  -0.2898
 C3Q  H7A   H  H     0   0.217  -10.0595   2.0857   1.3434
 C3Q  H8    H  HCR6  0   0.220  -11.8210   0.2399  -2.9110
 C3Q  H10   H  H     0   0.217  -10.0318  -0.9688  -1.6799
 C3Q  H10A  H  H     0   0.224   -9.5334   0.6654  -2.0904
 C3Q  H11   H  HCR6  0   0.270    9.0534   3.3029   2.4290
 C3Q  H12   H  HCR6  0   0.267    8.2771   1.2659   3.5438
 C3Q  H13   H  HCR6  0   0.246    7.7009  -0.7182   2.3030
 C3Q  H18   H  HCR6  0   0.288    7.2588  -1.6434  -2.4578
 C3Q  H19   H  HCR6  0   0.271    7.8571   0.4788  -3.5536
 C3Q  H20   H  HCR6  0   0.280    8.5541   2.4043  -2.2126
 C3Q  H22   H  HCH3  0   0.212    9.9230   5.0299   1.2797
 C3Q  H22A  H  HCH3  0   0.250    9.3871   5.7161  -0.2543
 C3Q  H22B  H  HCH3  0   0.248    8.1982   5.0480   0.8608
 C3Q  H23   H  HCH3  0   0.252   10.6938   2.5257  -1.3600
 C3Q  H23A  H  HCH3  0   0.242   10.7501   4.2662  -1.6147
 C3Q  H23B  H  HCH3  0   0.224   11.4276   3.5634  -0.1352
 C3Q  HN25  H  HNH1  0   0.398   -5.9498  -1.2853  -0.9695
 C3Q  H26   H  HCH2  0   0.233   -4.3739  -1.3584   1.4779
 C3Q  H26A  H  HCH2  0   0.243   -4.4019  -2.5357   0.1815
 C3Q  H27   H  HCH2  0   0.217   -2.9924  -1.0400  -1.2283
 C3Q  H27A  H  HCH2  0   0.222   -2.9945   0.1713   0.0425
 C3Q  H28   H  HCH2  0   0.213   -1.8887  -1.4427   1.5948
 C3Q  H28A  H  HCH2  0   0.212   -1.8959  -2.6658   0.3448
 C3Q  H29   H  HCH2  0   0.210   -0.4281  -1.2285  -1.0797
 C3Q  H29A  H  HCH2  0   0.210   -0.4278   0.0069   0.1603
 C3Q  H30   H  HCH2  0   0.211    0.6278  -1.5937   1.7636
 C3Q  H30A  H  HCH2  0   0.211    0.6141  -2.8402   0.5360
 C3Q  H31   H  HCH2  0   0.216    2.1033  -1.4449  -0.9074
 C3Q  H31A  H  HCH2  0   0.217    2.1183  -0.1907   0.3136
 C3Q  H32   H  HCH2  0   0.227    3.1724  -1.7568   1.9383
 C3Q  H32A  H  HCH2  0   0.229    3.1281  -3.0466   0.7486
 C3Q  H33   H  HCH2  0   0.255    4.6054  -1.7767  -0.7532
 C3Q  H33A  H  HCH2  0   0.241    4.6332  -0.4165   0.3576
 C3Q  HN34  H  HNC1  0   0.414    5.7910  -1.8158   1.9584
 C3Q  C33   C  CH2   0  -0.401   -8.5611  -0.0312   0.4484
 C3Q  H39   H  HCH2  0   0.256   -7.5006   1.7440  -0.2106
 C3Q  H39A  H  HCH2  0   0.249   -7.4304   0.4044  -1.3492
 C3Q  H48   H  HCH2  0   0.228   -8.4616   0.1651   1.5215
 C3Q  H49   H  HCH2  0   0.226   -8.4599  -1.1148   0.3235
 C3Q  C32   C  CH2   0  -0.576   -7.4084   0.6599  -0.2877
 C3Q  N1    N  NT    0  -0.491    9.3054   3.6467  -0.2319
 C3Q  O1    O  OS    0  -0.649    6.7347  -3.3307  -0.8947

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
 C3Q  C1   C2    single    1.530  0.020  1.530
 C3Q  C1   C5    single    1.530  0.020  1.530
 C3Q  C1   H1    single    0.970  0.020  1.090
 C3Q  C1   H1A   single    0.970  0.020  1.090
 C3Q  C2   C3    single    1.530  0.020  1.530
 C3Q  C2   C4    single    1.529  0.020  1.529
 C3Q  C2   H2    single    0.970  0.020  1.090
 C3Q  C3   C8    single    1.530  0.020  1.530
 C3Q  C3   H3    single    0.970  0.020  1.090
 C3Q  C3   H3A   single    0.970  0.020  1.090
 C3Q  C4   C9    single    1.537  0.020  1.537
 C3Q  C4   H4    single    0.970  0.020  1.090
 C3Q  C4   H4A   single    0.970  0.020  1.090
 C3Q  C5   C6    single    1.531  0.020  1.531
 C3Q  C5   C7    single    1.530  0.020  1.530
 C3Q  C5   H5    single    0.970  0.020  1.090
 C3Q  C6   C8    single    1.531  0.020  1.531
 C3Q  C6   H6    single    0.970  0.020  1.090
 C3Q  C6   H6A   single    0.970  0.020  1.090
 C3Q  C7   C9    single    1.536  0.020  1.536
 C3Q  C7   H7    single    0.970  0.020  1.090
 C3Q  C7   H7A   single    0.970  0.020  1.090
 C3Q  C8   C10   single    1.531  0.020  1.531
 C3Q  C8   H8    single    0.970  0.020  1.090
 C3Q  C9   C10   single    1.536  0.020  1.536
 C3Q  C10  H10   single    0.970  0.020  1.090
 C3Q  C10  H10A  single    0.970  0.020  1.090
 C3Q  C11  C12   aromatic  1.404  0.020  1.404
 C3Q  C11  C14   aromatic  1.375  0.020  1.375
 C3Q  C11  H11   single    0.930  0.020  1.080
 C3Q  C12  C13   aromatic  1.367  0.020  1.367
 C3Q  C12  H12   single    0.930  0.020  1.080
 C3Q  C13  C16   aromatic  1.416  0.020  1.416
 C3Q  C13  H13   single    0.930  0.020  1.080
 C3Q  C14  C15   aromatic  1.433  0.020  1.433
 C3Q  C14  N1    single    1.401  0.020  1.401
 C3Q  C15  C16   aromatic  1.424  0.020  1.424
 C3Q  C15  C20   aromatic  1.413  0.020  1.413
 C3Q  C16  C17   aromatic  1.427  0.020  1.427
 C3Q  C17  C18   aromatic  1.370  0.020  1.370
 C3Q  C17  S1    single    1.781  0.020  1.781
 C3Q  C18  C19   aromatic  1.403  0.020  1.403
 C3Q  C18  H18   single    0.930  0.020  1.080
 C3Q  C19  C20   aromatic  1.366  0.020  1.366
 C3Q  C19  H19   single    0.930  0.020  1.080
 C3Q  C20  H20   single    0.930  0.020  1.080
 C3Q  N1   C21   single    1.447  0.020  1.447
 C3Q  N1   C22   single    1.457  0.020  1.457
 C3Q  C21  H22   single    0.970  0.020  1.090
 C3Q  C21  H22A  single    0.970  0.020  1.090
 C3Q  C21  H22B  single    0.970  0.020  1.090
 C3Q  C22  H23   single    0.970  0.020  1.090
 C3Q  C22  H23A  single    0.970  0.020  1.090
 C3Q  C22  H23B  single    0.970  0.020  1.090
 C3Q  C23  N2    single    1.343  0.020  1.343
 C3Q  C23  O3    double    1.226  0.020  1.226
 C3Q  N2   C24   single    1.446  0.020  1.446
 C3Q  N2   HN25  single    0.860  0.020  1.020
 C3Q  C24  C25   single    1.524  0.020  1.524
 C3Q  C24  H26   single    0.970  0.020  1.090
 C3Q  C24  H26A  single    0.970  0.020  1.090
 C3Q  C25  C26   single    1.523  0.020  1.523
 C3Q  C25  H27   single    0.970  0.020  1.090
 C3Q  C25  H27A  single    0.970  0.020  1.090
 C3Q  C26  C27   single    1.523  0.020  1.523
 C3Q  C26  H28   single    0.970  0.020  1.090
 C3Q  C26  H28A  single    0.970  0.020  1.090
 C3Q  C27  C28   single    1.523  0.020  1.523
 C3Q  C27  H29   single    0.970  0.020  1.090
 C3Q  C27  H29A  single    0.970  0.020  1.090
 C3Q  C28  C29   single    1.523  0.020  1.523
 C3Q  C28  H30   single    0.970  0.020  1.090
 C3Q  C28  H30A  single    0.970  0.020  1.090
 C3Q  C29  C30   single    1.523  0.020  1.523
 C3Q  C29  H31   single    0.970  0.020  1.090
 C3Q  C29  H31A  single    0.970  0.020  1.090
 C3Q  C30  C31   single    1.519  0.020  1.519
 C3Q  C30  H32   single    0.970  0.020  1.090
 C3Q  C30  H32A  single    0.970  0.020  1.090
 C3Q  C31  N3    single    1.462  0.020  1.462
 C3Q  C31  H33   single    0.970  0.020  1.090
 C3Q  C31  H33A  single    0.970  0.020  1.090
 C3Q  N3   S1    single    1.641  0.020  1.641
 C3Q  N3   HN34  single    0.890  0.020  1.040
 C3Q  O1   S1    double    1.454  0.020  1.454
 C3Q  S1   O2    double    1.455  0.020  1.455
 C3Q  C32  C33   single    1.532  0.020  1.532
 C3Q  C9   C33   single    1.531  0.020  1.531
 C3Q  C23  C32   single    1.512  0.020  1.512
 C3Q  C32  H39   single    0.970  0.020  1.090
 C3Q  C32  H39A  single    0.970  0.020  1.090
 C3Q  C33  H48   single    0.970  0.020  1.090
 C3Q  C33  H49   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
 C3Q  H1A   C1   H1    106.68  3.000
 C3Q  H1A   C1   C5    110.23  3.000
 C3Q  H1    C1   C5    110.13  3.000
 C3Q  H1A   C1   C2    110.18  3.000
 C3Q  H1    C1   C2    110.19  3.000
 C3Q  C5    C1   C2    109.41  3.000
 C3Q  H2    C2   C4    109.41  3.000
 C3Q  H2    C2   C3    109.65  3.000
 C3Q  C4    C2   C3    109.30  3.000
 C3Q  H2    C2   C1    109.65  3.000
 C3Q  C4    C2   C1    109.34  3.000
 C3Q  C3    C2   C1    109.48  3.000
 C3Q  H3A   C3   H3    106.65  3.000
 C3Q  H3A   C3   C8    110.13  3.000
 C3Q  H3    C3   C8    110.23  3.000
 C3Q  H3A   C3   C2    110.21  3.000
 C3Q  H3    C3   C2    110.17  3.000
 C3Q  C8    C3   C2    109.42  3.000
 C3Q  H4A   C4   H4    106.35  3.000
 C3Q  H4A   C4   C9    109.63  3.000
 C3Q  H4    C4   C9    109.61  3.000
 C3Q  H4A   C4   C2    110.04  3.000
 C3Q  H4    C4   C2    110.07  3.000
 C3Q  C9    C4   C2    111.04  3.000
 C3Q  H5    C5   C7    109.26  3.000
 C3Q  H5    C5   C6    109.60  3.000
 C3Q  C7    C5   C6    109.28  3.000
 C3Q  H5    C5   C1    109.67  3.000
 C3Q  C7    C5   C1    109.62  3.000
 C3Q  C6    C5   C1    109.40  3.000
 C3Q  H6A   C6   H6    106.69  3.000
 C3Q  H6A   C6   C8    110.09  3.000
 C3Q  H6    C6   C8    110.17  3.000
 C3Q  H6A   C6   C5    110.10  3.000
 C3Q  H6    C6   C5    110.21  3.000
 C3Q  C8    C6   C5    109.55  3.000
 C3Q  H7A   C7   H7    106.63  3.000
 C3Q  H7A   C7   C9    109.62  3.000
 C3Q  H7    C7   C9    110.36  3.000
 C3Q  H7A   C7   C5    110.18  3.000
 C3Q  H7    C7   C5    109.32  3.000
 C3Q  C9    C7   C5    110.65  3.000
 C3Q  H8    C8   C10   109.24  3.000
 C3Q  H8    C8   C6    109.60  3.000
 C3Q  C10   C8   C6    109.30  3.000
 C3Q  H8    C8   C3    109.65  3.000
 C3Q  C10   C8   C3    109.63  3.000
 C3Q  C6    C8   C3    109.40  3.000
 C3Q  C33   C9   C10   112.02  3.000
 C3Q  C33   C9   C7    111.71  3.000
 C3Q  C10   C9   C7    108.65  3.000
 C3Q  C33   C9   C4    107.96  3.000
 C3Q  C10   C9   C4    108.22  3.000
 C3Q  C7    C9   C4    108.16  3.000
 C3Q  H10A  C10  H10   106.62  3.000
 C3Q  H10A  C10  C9    110.34  3.000
 C3Q  H10   C10  C9    109.68  3.000
 C3Q  H10A  C10  C8    109.33  3.000
 C3Q  H10   C10  C8    110.21  3.000
 C3Q  C9    C10  C8    110.58  3.000
 C3Q  H11   C11  C14   120.60  3.000
 C3Q  H11   C11  C12   118.78  3.000
 C3Q  C14   C11  C12   120.59  3.000
 C3Q  H12   C12  C13   119.38  3.000
 C3Q  H12   C12  C11   118.96  3.000
 C3Q  C13   C12  C11   121.63  3.000
 C3Q  H13   C13  C16   121.58  3.000
 C3Q  H13   C13  C12   118.34  3.000
 C3Q  C16   C13  C12   120.08  3.000
 C3Q  N1    C14  C15   118.38  3.000
 C3Q  N1    C14  C11   122.75  3.000
 C3Q  C15   C14  C11   118.85  3.000
 C3Q  C20   C15  C16   119.38  3.000
 C3Q  C20   C15  C14   120.49  3.000
 C3Q  C16   C15  C14   120.09  3.000
 C3Q  C17   C16  C15   117.25  3.000
 C3Q  C17   C16  C13   124.18  3.000
 C3Q  C15   C16  C13   118.54  3.000
 C3Q  S1    C17  C18   116.62  3.000
 C3Q  S1    C17  C16   121.56  3.000
 C3Q  C18   C17  C16   121.79  3.000
 C3Q  H18   C18  C19   119.19  3.000
 C3Q  H18   C18  C17   120.69  3.000
 C3Q  C19   C18  C17   120.11  3.000
 C3Q  H19   C19  C20   120.53  3.000
 C3Q  H19   C19  C18   119.50  3.000
 C3Q  C20   C19  C18   119.96  3.000
 C3Q  H20   C20  C19   119.52  3.000
 C3Q  H20   C20  C15   119.05  3.000
 C3Q  C19   C20  C15   121.41  3.000
 C3Q  H22B  C21  H22A  107.84  3.000
 C3Q  H22B  C21  H22   108.49  3.000
 C3Q  H22A  C21  H22   107.42  3.000
 C3Q  H22B  C21  N1    110.50  3.000
 C3Q  H22A  C21  N1    108.62  3.000
 C3Q  H22   C21  N1    113.77  3.000
 C3Q  H23B  C22  H23A  108.22  3.000
 C3Q  H23B  C22  H23   107.75  3.000
 C3Q  H23A  C22  H23   107.82  3.000
 C3Q  H23B  C22  N1    111.90  3.000
 C3Q  H23A  C22  N1    109.70  3.000
 C3Q  H23   C22  N1    111.31  3.000
 C3Q  C32   C23  O3    121.93  3.000
 C3Q  C32   C23  N2    115.36  3.000
 C3Q  O3    C23  N2    122.60  3.000
 C3Q  HN25  N2   C24   117.84  3.000
 C3Q  HN25  N2   C23   118.81  3.000
 C3Q  C24   N2   C23   123.35  3.000
 C3Q  H26A  C24  H26   106.70  3.000
 C3Q  H26A  C24  C25   109.75  3.000
 C3Q  H26   C24  C25   109.63  3.000
 C3Q  H26A  C24  N2    107.50  3.000
 C3Q  H26   C24  N2    108.70  3.000
 C3Q  C25   C24  N2    114.28  3.000
 C3Q  H27A  C25  H27   106.71  3.000
 C3Q  H27A  C25  C26   109.80  3.000
 C3Q  H27   C25  C26   109.97  3.000
 C3Q  H27A  C25  C24   109.43  3.000
 C3Q  H27   C25  C24   109.55  3.000
 C3Q  C26   C25  C24   111.27  3.000
 C3Q  H28A  C26  H28   105.88  3.000
 C3Q  H28A  C26  C27   109.20  3.000
 C3Q  H28   C26  C27   109.24  3.000
 C3Q  H28A  C26  C25   109.36  3.000
 C3Q  H28   C26  C25   109.16  3.000
 C3Q  C27   C26  C25   113.70  3.000
 C3Q  H29A  C27  H29   106.06  3.000
 C3Q  H29A  C27  C28   109.43  3.000
 C3Q  H29   C27  C28   109.44  3.000
 C3Q  H29A  C27  C26   109.52  3.000
 C3Q  H29   C27  C26   109.48  3.000
 C3Q  C28   C27  C26   112.69  3.000
 C3Q  H30A  C28  H30   105.98  3.000
 C3Q  H30A  C28  C29   109.25  3.000
 C3Q  H30   C28  C29   109.41  3.000
 C3Q  H30A  C28  C27   109.28  3.000
 C3Q  H30   C28  C27   109.28  3.000
 C3Q  C29   C28  C27   113.38  3.000
 C3Q  H31A  C29  H31   106.09  3.000
 C3Q  H31A  C29  C30   109.51  3.000
 C3Q  H31   C29  C30   109.43  3.000
 C3Q  H31A  C29  C28   109.52  3.000
 C3Q  H31   C29  C28   109.35  3.000
 C3Q  C30   C29  C28   112.73  3.000
 C3Q  H32A  C30  H32   106.68  3.000
 C3Q  H32A  C30  C31   108.95  3.000
 C3Q  H32   C30  C31   109.69  3.000
 C3Q  H32A  C30  C29   110.05  3.000
 C3Q  H32   C30  C29   109.52  3.000
 C3Q  C31   C30  C29   111.82  3.000
 C3Q  H33A  C31  H33   106.96  3.000
 C3Q  H33A  C31  N3    110.64  3.000
 C3Q  H33   C31  N3    108.61  3.000
 C3Q  H33A  C31  C30   110.52  3.000
 C3Q  H33   C31  C30   109.35  3.000
 C3Q  N3    C31  C30   110.66  3.000
 C3Q  HN34  N3   S1    113.21  3.000
 C3Q  HN34  N3   C31   114.47  3.000
 C3Q  S1    N3   C31   119.44  3.000
 C3Q  O2    S1   O1    118.75  3.000
 C3Q  O2    S1   N3    106.62  3.000
 C3Q  O1    S1   N3    107.07  3.000
 C3Q  O2    S1   C17   109.77  3.000
 C3Q  O1    S1   C17   107.03  3.000
 C3Q  N3    S1   C17   107.04  3.000
 C3Q  H49   C33  H48   106.29  3.000
 C3Q  H49   C33  C32   108.77  3.000
 C3Q  H48   C33  C32   108.75  3.000
 C3Q  H49   C33  C9    108.39  3.000
 C3Q  H48   C33  C9    108.14  3.000
 C3Q  C32   C33  C9    116.07  3.000
 C3Q  H39A  C32  H39   107.43  3.000
 C3Q  H39A  C32  C33   110.26  3.000
 C3Q  H39   C32  C33   110.53  3.000
 C3Q  H39A  C32  C23   111.16  3.000
 C3Q  H39   C32  C23   108.04  3.000
 C3Q  C33   C32  C23   109.39  3.000
 C3Q  C22   N1   C21   111.45  3.000
 C3Q  C22   N1   C14   115.03  3.000
 C3Q  C21   N1   C14   116.66  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
 C3Q  CONST_01  C16   C13  C12  C11    0.00   0.0  0
 C3Q  CONST_02  C16   C15  C14  C11    0.00   0.0  0
 C3Q  CONST_03  C20   C15  C14  C11  180.00   0.0  0
 C3Q  CONST_04  C15   C14  C11  C12    0.00   0.0  0
 C3Q  CONST_05  C15   C16  C13  C12    0.00   0.0  0
 C3Q  CONST_06  C17   C16  C13  C12  180.00   0.0  0
 C3Q  CONST_07  C14   C11  C12  C13    0.00   0.0  0
 C3Q  CONST_08  C14   C15  C16  C13    0.00   0.0  0
 C3Q  CONST_09  C20   C15  C16  C13  180.00   0.0  0
 C3Q  CONST_10  C18   C17  C16  C13  180.00   0.0  0
 C3Q  CONST_11  C17   C16  C15  C14  180.00   0.0  0
 C3Q  CONST_12  C19   C20  C15  C14  180.00   0.0  0
 C3Q  CONST_13  C18   C17  C16  C15    0.00   0.0  0
 C3Q  CONST_14  C18   C19  C20  C15    0.00   0.0  0
 C3Q  CONST_15  C19   C20  C15  C16    0.00   0.0  0
 C3Q  CONST_16  C19   C18  C17  C16    0.00   0.0  0
 C3Q  CONST_17  C20   C15  C16  C17    0.00   0.0  0
 C3Q  CONST_18  C20   C19  C18  C17    0.00   0.0  0
 C3Q  CONST_19  N1    C14  C11  C12  180.00   0.0  0
 C3Q  CONST_20  S1    C17  C16  C13    0.00   0.0  0
 C3Q  CONST_21  S1    C17  C16  C15  180.00   0.0  0
 C3Q  CONST_22  N1    C14  C15  C16  180.00   0.0  0
 C3Q  CONST_23  S1    C17  C18  C19  180.00   0.0  0
 C3Q  CONST_24  N1    C14  C15  C20    0.00   0.0  0
 C3Q  CONST_25  H13   C13  C12  C11  180.00   0.0  0
 C3Q  CONST_26  H11   C11  C12  C13  180.00   0.0  0
 C3Q  CONST_27  H12   C12  C11  C14  180.00   0.0  0
 C3Q  CONST_28  H20   C20  C15  C14    0.00   0.0  0
 C3Q  CONST_29  H19   C19  C20  C15  180.00   0.0  0
 C3Q  CONST_30  H18   C18  C17  C16  180.00   0.0  0
 C3Q  CONST_35  O3    C23  N2   C24    0.00   0.0  0
 C3Q  CONST_36  C32   C23  N2   C24  180.00   0.0  0
 C3Q  CONST_37  HN25  N2   C23  O3   180.00   0.0  0
 C3Q  Var_01    N3    S1   C17  C16   65.75  30.0  2
 C3Q  Var_02    C23   C32  C33  C9   174.39  30.0  1
 C3Q  Var_03    C31   N3   S1   C17   54.32  30.0  1
 C3Q  Var_04    H22   C21  N1   C14   72.93  30.0  3
 C3Q  Var_05    H23   C22  N1   C14   42.82  30.0  3
 C3Q  Var_06    C25   C24  N2   C23  -87.71  30.0  3
 C3Q  Var_07    C33   C32  C23  N2    89.20  30.0  3
 C3Q  Var_08    C26   C25  C24  N2   178.91  30.0  3
 C3Q  Var_09    C27   C26  C25  C24  179.38  30.0  3
 C3Q  Var_10    C28   C27  C26  C25  179.33  30.0  3
 C3Q  Var_11    C29   C28  C27  C26  179.17  30.0  3
 C3Q  Var_12    C30   C29  C28  C27  179.85  30.0  3
 C3Q  Var_13    C31   C30  C29  C28  177.72  30.0  3
 C3Q  Var_14    N3    C31  C30  C29  178.15  30.0  3
 C3Q  Var_15    S1    N3   C31  C30  149.62  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
 C3Q  chir_01  C2  C1   C3  C4   negativ
 C3Q  chir_02  C5  C1   C6  C7   positiv
 C3Q  chir_03  C8  C3   C6  C10  negativ
 C3Q  chir_04  C9  C10  C7  C4   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
 C3Q  plan-1  C11   0.020
 C3Q  plan-1  C12   0.020
 C3Q  plan-1  C13   0.020
 C3Q  plan-1  C14   0.020
 C3Q  plan-1  C15   0.020
 C3Q  plan-1  C16   0.020
 C3Q  plan-1  C17   0.020
 C3Q  plan-1  C18   0.020
 C3Q  plan-1  C19   0.020
 C3Q  plan-1  C20   0.020
 C3Q  plan-1  S1    0.020
 C3Q  plan-1  H11   0.020
 C3Q  plan-1  H12   0.020
 C3Q  plan-1  H13   0.020
 C3Q  plan-1  H18   0.020
 C3Q  plan-1  H19   0.020
 C3Q  plan-1  H20   0.020
 C3Q  plan-1  N1    0.020
 C3Q  plan-2  C23   0.020
 C3Q  plan-2  N2    0.020
 C3Q  plan-2  C24   0.020
 C3Q  plan-2  O3    0.020
 C3Q  plan-2  HN25  0.020
 C3Q  plan-2  C32   0.020
 C3Q  plan-3  C14   0.020
 C3Q  plan-3  C21   0.020
 C3Q  plan-3  C22   0.020
 C3Q  plan-3  N1    0.020

