# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 10:01:47 2021
#   Inital geometry file: a 191 line input string
#   Ligand name: 4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(OC)cc4O
#
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
 MUQ  MUQ  4-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-(4-methoxy-2-oxidanyl-phenyl)phenyl]sulfonylamino]propanoyl]-~{N}-methyl-piperazine-1-carboxamide  ligand  76  42  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MUQ
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
 MUQ  C1   C  CH2   0  -0.361  17.2681  -12.0089  19.9589
 MUQ  C2   C  CH2   0  -0.268  18.5260  -12.6503  19.3906
 MUQ  C3   C  C     0   0.678  18.8732  -14.2124  17.5017
 MUQ  C4   C  CH3   0  -0.532  21.1266  -13.6312  18.4353
 MUQ  C12  C  CR6   0   0.146  12.5178  -12.0344  21.0443
 MUQ  C13  C  CR16  0  -0.339  11.5755  -12.4040  21.9959
 MUQ  C14  C  CR6   0   0.067  11.2569  -11.5665  23.0626
 MUQ  C15  C  C     0   0.335  10.2387  -12.0100  24.0559
 MUQ  C16  C  CR16  0  -0.307  11.8838  -10.3265  23.1604
 MUQ  C17  C  CR16  0  -0.230  12.8120   -9.9391  22.2040
 MUQ  C18  C  CR16  0  -0.296  13.1296  -10.7872  21.1556
 MUQ  C19  C  CR6   0  -0.205  15.8064  -16.3758  21.0697
 MUQ  C20  C  CR16  0  -0.258  16.2765  -16.7485  19.8195
 MUQ  C21  C  CR16  0  -0.223  17.6413  -16.6791  19.5798
 MUQ  C22  C  CR16  0  -0.270  18.5053  -16.2392  20.5680
 MUQ  C23  C  CR6   0   0.112  18.0300  -15.8581  21.8258
 MUQ  N    N  NT    0  -0.461  16.0894  -12.8066  19.6683
 MUQ  C    C  C     0   0.600  15.2873  -13.2157  20.6646
 MUQ  O    O  O     0  -0.488  15.4994  -12.9743  21.8457
 MUQ  C10  C  CH1   0  -0.245  14.0025  -13.9637  20.2888
 MUQ  C11  C  CH2   0  -0.510  12.8809  -12.9707  19.9276
 MUQ  C24  C  CR6   0  -0.077  18.9343  -15.3144  22.8584
 MUQ  C25  C  CR16  0  -0.277  18.6527  -14.0961  23.4638
 MUQ  C26  C  CR16  0  -0.400  19.4748  -13.5316  24.4292
 MUQ  C27  C  CR6   0   0.393  20.6272  -14.2138  24.8105
 MUQ  C28  C  CH3   0  -0.437  21.2597  -12.5278  26.3551
 MUQ  C29  C  CR16  0  -0.477  20.9271  -15.4464  24.2297
 MUQ  C30  C  CR6   0   0.351  20.0927  -15.9931  23.2673
 MUQ  C32  C  CR16  0  -0.275  16.6643  -15.9425  22.0726
 MUQ  C8   C  CH2   0  -0.366  17.0517  -12.6267  17.4396
 MUQ  C9   C  CH2   0  -0.281  15.8725  -13.1290  18.2578
 MUQ  N1   N  NT    0  -0.473  18.3081  -13.0689  18.0061
 MUQ  N2   N  NH1   0  -0.645  20.0983  -14.5512  17.9898
 MUQ  N3   N  N     0  -0.652   9.3527  -12.8550  23.6906
 MUQ  N4   N  NH2   0  -0.823  10.3237  -11.4148  25.2819
 MUQ  N5   N  NC1   0  -0.703  13.5859  -14.8053  21.3978
 MUQ  O1   O  O     0  -0.535  18.3148  -14.9005  16.6516
 MUQ  O2   O  O2    0  -0.470  21.5060  -13.7700  25.7249
 MUQ  O3   O  OH1   0  -0.622  20.3462  -17.1903  22.7090
 MUQ  O4   O  OS    0  -0.655  13.8224  -16.8764  22.7376
 MUQ  O5   O  OS    0  -0.650  13.4148  -17.0285  20.2591
 MUQ  S    S  S     0   1.374  14.0641  -16.3881  21.3905
 MUQ  H1   H  HCH2  0   0.289  17.3841  -11.9107  21.0340
 MUQ  H2   H  HCH2  0   0.268  17.1341  -10.9994  19.5638
 MUQ  H3   H  HCH2  0   0.252  18.7883  -13.5193  19.9974
 MUQ  H4   H  HCH2  0   0.248  19.3374  -11.9243  19.4813
 MUQ  H5   H  HCH3  0   0.265  22.0938  -14.0388  18.1508
 MUQ  H6   H  HCH3  0   0.243  21.0281  -12.6551  17.9599
 MUQ  H7   H  HCH3  0   0.230  21.1330  -13.4899  19.5168
 MUQ  H8   H  HCR6  0   0.250  11.0774  -13.3617  21.9155
 MUQ  H9   H  HCR6  0   0.258  11.6362   -9.6415  23.9612
 MUQ  H10  H  HCR6  0   0.259  13.2818   -8.9669  22.2749
 MUQ  H11  H  HCR6  0   0.250  13.8529  -10.4725  20.4120
 MUQ  H12  H  HCR6  0   0.287  15.6044  -17.0918  19.0454
 MUQ  H13  H  HCR6  0   0.269  18.0272  -16.9596  18.6099
 MUQ  H14  H  HCR6  0   0.262  19.5613  -16.1675  20.3475
 MUQ  H15  H  HCH1  0   0.294  14.1470  -14.5984  19.4128
 MUQ  H16  H  HCH2  0   0.276  13.1856  -12.4048  19.0455
 MUQ  H17  H  HCH2  0   0.280  12.0142  -13.5644  19.6336
 MUQ  H18  H  HCR6  0   0.267  17.7623  -13.5599  23.1572
 MUQ  H19  H  HCR6  0   0.277  19.2090  -12.5752  24.8562
 MUQ  H20  H  HCH3  0   0.260  22.0876  -12.3609  27.0396
 MUQ  H21  H  HCH3  0   0.230  21.2251  -11.7047  25.6372
 MUQ  H22  H  HCH3  0   0.230  20.3282  -12.5369  26.9263
 MUQ  H23  H  HCR6  0   0.276  21.8186  -15.9780  24.5454
 MUQ  H24  H  HCR6  0   0.279  16.2804  -15.6645  23.0460
 MUQ  H25  H  HCH2  0   0.268  17.0449  -11.5364  17.3841
 MUQ  H26  H  HCH2  0   0.287  16.9519  -12.9899  16.4211
 MUQ  H27  H  HCH2  0   0.259  14.9571  -12.6683  17.8784
 MUQ  H28  H  HCH2  0   0.256  15.7897  -14.2098  18.1247
 MUQ  H29  H  HNH1  0   0.392  20.4371  -15.4187  17.6070
 MUQ  H30  H  H     0   0.324   8.7396  -13.0991  24.4638
 MUQ  H31  H  HNH2  0   0.391   9.7400  -11.7829  26.0163
 MUQ  H32  H  HNH2  0   0.395  11.2258  -11.1031  25.6016
 MUQ  H33  H  HNC1  0   0.409  13.7578  -14.3702  22.3004
 MUQ  H34  H  HOH1  0   0.478  21.1489  -17.5734  23.0813

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
 MUQ  O1   C3   double    1.228  0.020  1.228
 MUQ  C3   N2   single    1.362  0.020  1.362
 MUQ  C3   N1   single    1.372  0.020  1.372
 MUQ  N2   C4   single    1.450  0.020  1.450
 MUQ  C8   N1   single    1.447  0.020  1.447
 MUQ  C8   C9   single    1.521  0.020  1.521
 MUQ  N1   C2   single    1.463  0.020  1.463
 MUQ  C9   N    single    1.463  0.020  1.463
 MUQ  C21  C20  aromatic  1.387  0.020  1.387
 MUQ  C21  C22  aromatic  1.384  0.020  1.384
 MUQ  C2   C1   single    1.522  0.020  1.522
 MUQ  C20  C19  aromatic  1.387  0.020  1.387
 MUQ  C11  C10  single    1.541  0.020  1.541
 MUQ  C11  C12  single    1.502  0.020  1.502
 MUQ  N    C1   single    1.453  0.020  1.453
 MUQ  N    C    single    1.343  0.020  1.343
 MUQ  O5   S    double    1.453  0.020  1.453
 MUQ  C18  C12  aromatic  1.394  0.020  1.394
 MUQ  C18  C17  aromatic  1.385  0.020  1.385
 MUQ  C22  C23  aromatic  1.398  0.020  1.398
 MUQ  C10  C    single    1.533  0.020  1.533
 MUQ  C10  N5   single    1.453  0.020  1.453
 MUQ  C12  C13  aromatic  1.389  0.020  1.389
 MUQ  C    O    double    1.224  0.020  1.224
 MUQ  C19  S    single    1.772  0.020  1.772
 MUQ  C19  C32  aromatic  1.389  0.020  1.389
 MUQ  C17  C16  aromatic  1.388  0.020  1.388
 MUQ  O3   C30  single    1.345  0.020  1.345
 MUQ  S    N5   single    1.653  0.020  1.653
 MUQ  S    O4   double    1.453  0.020  1.453
 MUQ  C23  C32  aromatic  1.390  0.020  1.390
 MUQ  C23  C24  single    1.476  0.020  1.476
 MUQ  C13  C14  aromatic  1.393  0.020  1.393
 MUQ  C16  C14  aromatic  1.393  0.020  1.393
 MUQ  C30  C24  aromatic  1.403  0.020  1.403
 MUQ  C30  C29  aromatic  1.386  0.020  1.386
 MUQ  C24  C25  aromatic  1.389  0.020  1.389
 MUQ  C14  C15  single    1.490  0.020  1.490
 MUQ  C29  C27  aromatic  1.395  0.020  1.395
 MUQ  C25  C26  aromatic  1.388  0.020  1.388
 MUQ  C15  N3   double    1.278  0.020  1.278
 MUQ  C15  N4   single    1.365  0.020  1.365
 MUQ  C27  C26  aromatic  1.392  0.020  1.392
 MUQ  C27  O2   single    1.344  0.020  1.344
 MUQ  O2   C28  single    1.415  0.020  1.415
 MUQ  C1   H1   single    0.970  0.020  1.090
 MUQ  C1   H2   single    0.970  0.020  1.090
 MUQ  C2   H3   single    0.970  0.020  1.090
 MUQ  C2   H4   single    0.970  0.020  1.090
 MUQ  C4   H5   single    0.970  0.020  1.090
 MUQ  C4   H6   single    0.970  0.020  1.090
 MUQ  C4   H7   single    0.970  0.020  1.090
 MUQ  C13  H8   single    0.930  0.020  1.080
 MUQ  C16  H9   single    0.930  0.020  1.080
 MUQ  C17  H10  single    0.930  0.020  1.080
 MUQ  C18  H11  single    0.930  0.020  1.080
 MUQ  C20  H12  single    0.930  0.020  1.080
 MUQ  C21  H13  single    0.930  0.020  1.080
 MUQ  C22  H14  single    0.930  0.020  1.080
 MUQ  C10  H15  single    0.970  0.020  1.090
 MUQ  C11  H16  single    0.970  0.020  1.090
 MUQ  C11  H17  single    0.970  0.020  1.090
 MUQ  C25  H18  single    0.930  0.020  1.080
 MUQ  C26  H19  single    0.930  0.020  1.080
 MUQ  C28  H20  single    0.970  0.020  1.090
 MUQ  C28  H21  single    0.970  0.020  1.090
 MUQ  C28  H22  single    0.970  0.020  1.090
 MUQ  C29  H23  single    0.930  0.020  1.080
 MUQ  C32  H24  single    0.930  0.020  1.080
 MUQ  C8   H25  single    0.970  0.020  1.090
 MUQ  C8   H26  single    0.970  0.020  1.090
 MUQ  C9   H27  single    0.970  0.020  1.090
 MUQ  C9   H28  single    0.970  0.020  1.090
 MUQ  N2   H29  single    0.890  0.020  1.040
 MUQ  N3   H30  single    0.890  0.020  1.040
 MUQ  N4   H31  single    0.890  0.020  1.040
 MUQ  N4   H32  single    0.890  0.020  1.040
 MUQ  N5   H33  single    0.890  0.020  1.040
 MUQ  O3   H34  single    0.850  0.020  0.980

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
 MUQ  H2   C1   H1   106.72  3.000
 MUQ  H2   C1   N    109.60  3.000
 MUQ  H1   C1   N    109.54  3.000
 MUQ  H2   C1   C2   110.84  3.000
 MUQ  H1   C1   C2   108.64  3.000
 MUQ  N    C1   C2   111.38  3.000
 MUQ  H4   C2   H3   107.72  3.000
 MUQ  H4   C2   N1   112.30  3.000
 MUQ  H3   C2   N1   109.51  3.000
 MUQ  H4   C2   C1   107.62  3.000
 MUQ  H3   C2   C1   109.05  3.000
 MUQ  N1   C2   C1   110.54  3.000
 MUQ  O1   C3   N2   121.19  3.000
 MUQ  N2   C3   N1   116.51  3.000
 MUQ  O1   C3   N1   122.30  3.000
 MUQ  H7   C4   H6   108.48  3.000
 MUQ  H7   C4   H5   107.62  3.000
 MUQ  H6   C4   H5   107.58  3.000
 MUQ  H7   C4   N2   113.01  3.000
 MUQ  H6   C4   N2   111.72  3.000
 MUQ  H5   C4   N2   108.21  3.000
 MUQ  C11  C12  C18  120.75  3.000
 MUQ  C18  C12  C13  118.76  3.000
 MUQ  C11  C12  C13  120.49  3.000
 MUQ  H8   C13  C14  118.92  3.000
 MUQ  H8   C13  C12  119.78  3.000
 MUQ  C14  C13  C12  121.30  3.000
 MUQ  C16  C14  C15  121.72  3.000
 MUQ  C15  C14  C13  119.19  3.000
 MUQ  C16  C14  C13  119.08  3.000
 MUQ  N4   C15  N3   126.02  3.000
 MUQ  N4   C15  C14  115.23  3.000
 MUQ  N3   C15  C14  118.70  3.000
 MUQ  H9   C16  C17  119.09  3.000
 MUQ  H9   C16  C14  120.82  3.000
 MUQ  C17  C16  C14  120.07  3.000
 MUQ  H10  C17  C18  120.00  3.000
 MUQ  H10  C17  C16  119.73  3.000
 MUQ  C18  C17  C16  120.26  3.000
 MUQ  H11  C18  C17  119.62  3.000
 MUQ  H11  C18  C12  119.86  3.000
 MUQ  C17  C18  C12  120.51  3.000
 MUQ  S    C19  C32  118.61  3.000
 MUQ  C32  C19  C20  121.70  3.000
 MUQ  S    C19  C20  119.66  3.000
 MUQ  H12  C20  C21  120.24  3.000
 MUQ  H12  C20  C19  121.34  3.000
 MUQ  C21  C20  C19  118.41  3.000
 MUQ  H13  C21  C22  120.01  3.000
 MUQ  H13  C21  C20  119.55  3.000
 MUQ  C22  C21  C20  120.43  3.000
 MUQ  H14  C22  C23  119.84  3.000
 MUQ  H14  C22  C21  119.01  3.000
 MUQ  C23  C22  C21  121.12  3.000
 MUQ  C32  C23  C24  119.99  3.000
 MUQ  C24  C23  C22  121.44  3.000
 MUQ  C32  C23  C22  118.50  3.000
 MUQ  C9   N    C    124.02  3.000
 MUQ  C    N    C1   120.24  3.000
 MUQ  C9   N    C1   115.73  3.000
 MUQ  C10  C    O    118.54  3.000
 MUQ  O    C    N    123.52  3.000
 MUQ  C10  C    N    117.86  3.000
 MUQ  H15  C10  N5   108.29  3.000
 MUQ  H15  C10  C11  106.43  3.000
 MUQ  N5   C10  C11  110.08  3.000
 MUQ  H15  C10  C    111.68  3.000
 MUQ  N5   C10  C    109.62  3.000
 MUQ  C11  C10  C    110.67  3.000
 MUQ  H17  C11  H16  106.63  3.000
 MUQ  H17  C11  C10  106.90  3.000
 MUQ  H16  C11  C10  108.68  3.000
 MUQ  H17  C11  C12  110.35  3.000
 MUQ  H16  C11  C12  110.19  3.000
 MUQ  C10  C11  C12  113.79  3.000
 MUQ  C30  C24  C25  117.68  3.000
 MUQ  C25  C24  C23  120.24  3.000
 MUQ  C30  C24  C23  122.09  3.000
 MUQ  H18  C25  C26  118.83  3.000
 MUQ  H18  C25  C24  118.50  3.000
 MUQ  C26  C25  C24  122.66  3.000
 MUQ  H19  C26  C27  121.94  3.000
 MUQ  H19  C26  C25  119.28  3.000
 MUQ  C27  C26  C25  118.78  3.000
 MUQ  O2   C27  C29  115.75  3.000
 MUQ  O2   C27  C26  124.46  3.000
 MUQ  C29  C27  C26  119.79  3.000
 MUQ  H22  C28  H21  108.82  3.000
 MUQ  H22  C28  H20  108.74  3.000
 MUQ  H21  C28  H20  108.79  3.000
 MUQ  H22  C28  O2   111.97  3.000
 MUQ  H21  C28  O2   111.98  3.000
 MUQ  H20  C28  O2   106.43  3.000
 MUQ  H23  C29  C30  120.23  3.000
 MUQ  H23  C29  C27  119.23  3.000
 MUQ  C30  C29  C27  120.54  3.000
 MUQ  O3   C30  C29  121.72  3.000
 MUQ  C29  C30  C24  120.56  3.000
 MUQ  O3   C30  C24  117.72  3.000
 MUQ  H24  C32  C23  119.49  3.000
 MUQ  H24  C32  C19  120.68  3.000
 MUQ  C23  C32  C19  119.83  3.000
 MUQ  H26  C8   H25  106.60  3.000
 MUQ  H26  C8   N1   110.16  3.000
 MUQ  H25  C8   N1   109.30  3.000
 MUQ  H26  C8   C9   108.84  3.000
 MUQ  H25  C8   C9   110.64  3.000
 MUQ  N1   C8   C9   111.20  3.000
 MUQ  H28  C9   H27  108.14  3.000
 MUQ  H28  C9   C8   108.67  3.000
 MUQ  H27  C9   C8   108.87  3.000
 MUQ  H28  C9   N    110.30  3.000
 MUQ  H27  C9   N    111.47  3.000
 MUQ  C8   C9   N    109.33  3.000
 MUQ  C8   N1   C3   117.93  3.000
 MUQ  C8   N1   C2   114.35  3.000
 MUQ  C3   N1   C2   121.69  3.000
 MUQ  H29  N2   C4   115.14  3.000
 MUQ  H29  N2   C3   112.39  3.000
 MUQ  C4   N2   C3   126.18  3.000
 MUQ  H30  N3   C15  111.08  3.000
 MUQ  H32  N4   H31  113.62  3.000
 MUQ  H32  N4   C15  118.42  3.000
 MUQ  H31  N4   C15  117.33  3.000
 MUQ  H33  N5   S    111.39  3.000
 MUQ  H33  N5   C10  112.41  3.000
 MUQ  S    N5   C10  117.91  3.000
 MUQ  C28  O2   C27  118.64  3.000
 MUQ  H34  O3   C30  110.50  3.000
 MUQ  O5   S    O4   119.96  3.000
 MUQ  O4   S    N5   105.63  3.000
 MUQ  O5   S    N5   107.22  3.000
 MUQ  O4   S    C19  109.50  3.000
 MUQ  N5   S    C19  106.18  3.000
 MUQ  O5   S    C19  107.55  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
 MUQ  CONST_01  C16  C17  C18  C12     0.00   0.0  0
 MUQ  CONST_02  C16  C14  C13  C12     0.00   0.0  0
 MUQ  CONST_03  C17  C18  C12  C13     0.00   0.0  0
 MUQ  CONST_04  C17  C16  C14  C13     0.00   0.0  0
 MUQ  CONST_05  C18  C12  C13  C14     0.00   0.0  0
 MUQ  CONST_06  C18  C17  C16  C14     0.00   0.0  0
 MUQ  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 MUQ  CONST_08  C22  C23  C32  C19     0.00   0.0  0
 MUQ  CONST_09  C24  C23  C32  C19   180.00   0.0  0
 MUQ  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 MUQ  CONST_11  C23  C32  C19  C20     0.00   0.0  0
 MUQ  CONST_12  C32  C19  C20  C21     0.00   0.0  0
 MUQ  CONST_13  C32  C23  C22  C21     0.00   0.0  0
 MUQ  CONST_14  C24  C23  C22  C21   180.00   0.0  0
 MUQ  CONST_17  C29  C30  C24  C23   180.00   0.0  0
 MUQ  CONST_18  C26  C25  C24  C23   180.00   0.0  0
 MUQ  CONST_19  C27  C29  C30  C24     0.00   0.0  0
 MUQ  CONST_20  C27  C26  C25  C24     0.00   0.0  0
 MUQ  CONST_22  C29  C30  C24  C25     0.00   0.0  0
 MUQ  CONST_23  C29  C27  C26  C25     0.00   0.0  0
 MUQ  CONST_24  C30  C24  C25  C26     0.00   0.0  0
 MUQ  CONST_25  C30  C29  C27  C26     0.00   0.0  0
 MUQ  CONST_27  C15  C14  C13  C12   180.00   0.0  0
 MUQ  CONST_28  C11  C12  C13  C14   180.00   0.0  0
 MUQ  CONST_29  C17  C16  C14  C15   180.00   0.0  0
 MUQ  CONST_30  C11  C12  C18  C17   180.00   0.0  0
 MUQ  CONST_31  S    C19  C20  C21   180.00   0.0  0
 MUQ  CONST_32  S    C19  C32  C23   180.00   0.0  0
 MUQ  CONST_33  O3   C30  C24  C23     0.00   0.0  0
 MUQ  CONST_34  O3   C30  C24  C25   180.00   0.0  0
 MUQ  CONST_35  O2   C27  C26  C25   180.00   0.0  0
 MUQ  CONST_36  O3   C30  C29  C27   180.00   0.0  0
 MUQ  CONST_37  O2   C27  C29  C30   180.00   0.0  0
 MUQ  CONST_38  H10  C17  C18  C12   180.00   0.0  0
 MUQ  CONST_39  H11  C18  C12  C13   180.00   0.0  0
 MUQ  CONST_40  H9   C16  C14  C13   180.00   0.0  0
 MUQ  CONST_41  H8   C13  C14  C16   180.00   0.0  0
 MUQ  CONST_42  H13  C21  C20  C19   180.00   0.0  0
 MUQ  CONST_43  H14  C22  C21  C20   180.00   0.0  0
 MUQ  CONST_44  H24  C32  C19  C20   180.00   0.0  0
 MUQ  CONST_45  H12  C20  C21  C22   180.00   0.0  0
 MUQ  CONST_46  H18  C25  C24  C23     0.00   0.0  0
 MUQ  CONST_47  H23  C29  C30  C24   180.00   0.0  0
 MUQ  CONST_48  H19  C26  C25  C24   180.00   0.0  0
 MUQ  CONST_49  C10  C    N    C1    180.00   0.0  0
 MUQ  CONST_50  O    C    N    C1      0.00   0.0  0
 MUQ  CONST_52  C9   N    C    O     180.00   0.0  0
 MUQ  CONST_53  C9   N    C    C10     0.00   0.0  0
 MUQ  CONST_54  O1   C3   N1   C8      0.00   0.0  0
 MUQ  CONST_56  N2   C3   N1   C8    180.00   0.0  0
 MUQ  CONST_58  H30  N3   C15  C14   180.00   0.0  0
 MUQ  CONST_59  H31  N4   C15  C14   180.00   0.0  0
 MUQ  CONST_61  H29  N2   C3   N1    180.00   0.0  0
 MUQ  Var_01    C8   N1   C2   C1      8.07  30.0  1
 MUQ  Var_02    C8   C9   N    C1      5.08  30.0  1
 MUQ  Var_03    C9   C8   N1   C2    -58.15  30.0  1
 MUQ  Var_04    C9   N    C1   C2    -54.37  30.0  1
 MUQ  Var_05    N1   C8   C9   N      50.61  30.0  1
 MUQ  Var_06    N1   C2   C1   N      46.94  30.0  1
 MUQ  Var_07    C10  C11  C12  C13   -86.88  30.0  2
 MUQ  Var_08    N3   C15  C14  C13   -25.33  30.0  2
 MUQ  Var_09    O5   S    C19  C20     9.14  30.0  2
 MUQ  Var_10    C29  C27  O2   C28  -179.84  30.0  1
 MUQ  Var_11    C10  N5   S    C19    49.20  30.0  3
 MUQ  Var_12    H20  C28  O2   C27  -179.45  30.0  3
 MUQ  Var_13    H5   C4   N2   C3   -143.36  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
 MUQ  chir_01  C10  C11  C  N5  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
 MUQ  plan-1  C12  0.020
 MUQ  plan-1  C13  0.020
 MUQ  plan-1  C14  0.020
 MUQ  plan-1  C15  0.020
 MUQ  plan-1  C16  0.020
 MUQ  plan-1  C17  0.020
 MUQ  plan-1  C18  0.020
 MUQ  plan-1  C11  0.020
 MUQ  plan-1  H8   0.020
 MUQ  plan-1  H9   0.020
 MUQ  plan-1  H10  0.020
 MUQ  plan-1  H11  0.020
 MUQ  plan-2  C14  0.020
 MUQ  plan-2  C15  0.020
 MUQ  plan-2  N3   0.020
 MUQ  plan-2  N4   0.020
 MUQ  plan-2  H30  0.020
 MUQ  plan-2  H31  0.020
 MUQ  plan-2  H32  0.020
 MUQ  plan-3  C19  0.020
 MUQ  plan-3  C20  0.020
 MUQ  plan-3  C21  0.020
 MUQ  plan-3  C22  0.020
 MUQ  plan-3  C23  0.020
 MUQ  plan-3  C24  0.020
 MUQ  plan-3  C32  0.020
 MUQ  plan-3  S    0.020
 MUQ  plan-3  H12  0.020
 MUQ  plan-3  H13  0.020
 MUQ  plan-3  H14  0.020
 MUQ  plan-3  H24  0.020
 MUQ  plan-4  C23  0.020
 MUQ  plan-4  C24  0.020
 MUQ  plan-4  C25  0.020
 MUQ  plan-4  C26  0.020
 MUQ  plan-4  C27  0.020
 MUQ  plan-4  C29  0.020
 MUQ  plan-4  C30  0.020
 MUQ  plan-4  O2   0.020
 MUQ  plan-4  O3   0.020
 MUQ  plan-4  H18  0.020
 MUQ  plan-4  H19  0.020
 MUQ  plan-4  H23  0.020
 MUQ  plan-5  C2   0.020
 MUQ  plan-5  C3   0.020
 MUQ  plan-5  C4   0.020
 MUQ  plan-5  C8   0.020
 MUQ  plan-5  N1   0.020
 MUQ  plan-5  N2   0.020
 MUQ  plan-5  O1   0.020
 MUQ  plan-5  H29  0.020
 MUQ  plan-6  C1   0.020
 MUQ  plan-6  N    0.020
 MUQ  plan-6  C    0.020
 MUQ  plan-6  O    0.020
 MUQ  plan-6  C10  0.020
 MUQ  plan-6  C9   0.020

