# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 06:37:21 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N[C@@H](CCc1ccccc1)CC[S](=O)(=O)c2ccccc2)[C@H](CC[S](=O)(=O)c3ccccc3)NC(=O)N4CCOCC4
#
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
 MQQ  MQQ  N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide  ligand  83  44  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQQ
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
 MQQ  N3    N  NT    0  -0.513  -0.3599  -4.0278  -1.9274
 MQQ  O6    O  O2    0  -0.481  -1.1364  -6.4022  -3.2514
 MQQ  C2    C  CH2   0  -0.335  -0.9246  -5.1411  -1.1848
 MQQ  C3    C  CH2   0  -0.179  -1.8130  -5.9733  -2.0949
 MQQ  C4    C  CH2   0  -0.309   0.2784  -4.4398  -3.1681
 MQQ  C5    C  CH2   0  -0.191  -0.6686  -5.2932  -3.9869
 MQQ  C11   C  C     0   0.762  -0.0110  -2.8194  -1.3864
 MQQ  O1    O  O     0  -0.536   0.5796  -1.9686  -2.0408
 MQQ  N1    N  NH1   0  -0.691  -0.3174  -2.6256  -0.0707
 MQQ  CA    C  CH1   0  -0.208  -0.3850  -1.3268   0.5402
 MQQ  CB    C  CH2   0  -0.458   0.9070  -0.4933   0.4704
 MQQ  CG    C  CH2   0  -0.604   2.1290  -1.3208   0.8317
 MQQ  SD    S  S     0   1.221   3.5997  -0.2987   0.7543
 MQQ  CE    C  CR6   0  -0.166   4.8930  -1.3839   1.2940
 MQQ  C     C  C     0   0.559  -1.5525  -0.4990  -0.0176
 MQQ  O     O  O     0  -0.464  -2.1109  -0.7856  -1.0605
 MQQ  O2    O  OS    0  -0.660   3.8442   0.0504  -0.6447
 MQQ  O3    O  OS    0  -0.664   3.4654   0.7856   1.7287
 MQQ  CD1   C  CR16  0  -0.234   5.2434  -1.4099   2.6371
 MQQ  CD2   C  CR16  0  -0.233   5.5255  -2.1924   0.3585
 MQQ  CX1   C  CR16  0  -0.242   6.2517  -2.2688   3.0485
 MQQ  CX2   C  CR16  0  -0.242   6.5292  -3.0489   0.7847
 MQQ  CZ    C  CR16  0  -0.234   6.8917  -3.0856   2.1253
 MQQ  CM    C  CH2   0  -0.611  -0.9101   3.1270  -0.3448
 MQQ  N2    N  NH1   0  -0.639  -1.8647   0.5725   0.7331
 MQQ  CA1   C  CH1   0  -0.103  -2.7981   1.6146   0.3498
 MQQ  CB3   C  CH2   0  -0.402  -4.1084   1.5260   1.1282
 MQQ  CG1   C  CR6   0   0.142  -6.1605   0.1850   1.6457
 MQQ  CDB   C  CR16  0  -0.315  -7.3256   0.5524   0.9761
 MQQ  CDC   C  CR16  0  -0.311  -6.2488  -0.1496   2.9958
 MQQ  CE1   C  CR16  0  -0.240  -8.5480   0.5822   1.6349
 MQQ  CE2   C  CR16  0  -0.239  -7.4678  -0.1204   3.6597
 MQQ  CZ1   C  CR16  0  -0.274  -8.6231   0.2455   2.9802
 MQQ  CB2   C  CH2   0  -0.515  -4.8310   0.1921   0.9439
 MQQ  CT    C  CH2   0  -0.444  -2.1296   2.9763   0.5545
 MQQ  C1    C  CR16  0  -0.234   3.6075   4.2391  -2.7009
 MQQ  C21   C  CR16  0  -0.239   3.5699   3.3701  -1.6173
 MQQ  C31   C  CR16  0  -0.241   2.5245   3.4371  -0.7094
 MQQ  C41   C  CR6   0  -0.164   1.5212   4.3773  -0.9111
 MQQ  C51   C  CR16  0  -0.238   1.5417   5.2474  -1.9918
 MQQ  C6    C  CR16  0  -0.242   2.5984   5.1748  -2.8877
 MQQ  S1    S  S     0   1.210   0.1645   4.4370   0.2278
 MQQ  O11   O  OS    0  -0.669  -0.5306   5.7140   0.0751
 MQQ  O21   O  OS    0  -0.666   0.6601   4.0625   1.5521
 MQQ  H21A  H  HCH2  0   0.243  -0.1313  -5.7643  -0.7546
 MQQ  H22   H  HCH2  0   0.256  -1.5566  -4.8005  -0.3663
 MQQ  H31A  H  HCH2  0   0.247  -2.1489  -6.8615  -1.5586
 MQQ  H32   H  HCH2  0   0.209  -2.6999  -5.3829  -2.3648
 MQQ  H41   H  HCH2  0   0.266   0.5626  -3.5646  -3.7467
 MQQ  H42   H  HCH2  0   0.232   1.1927  -5.0060  -2.9499
 MQQ  H51A  H  HCH2  0   0.244  -0.1488  -5.6761  -4.8659
 MQQ  H52   H  HCH2  0   0.207  -1.5122  -4.6784  -4.3307
 MQQ  HN1   H  HNH1  0   0.404  -0.8370  -3.3296   0.4217
 MQQ  HA    H  HCH1  0   0.299  -0.5833  -1.5184   1.5984
 MQQ  HB1   H  HCH2  0   0.274   1.0296  -0.0640  -0.5219
 MQQ  HB2   H  HCH2  0   0.260   0.8130   0.3280   1.1822
 MQQ  HG1   H  HCH2  0   0.307   2.0687  -1.7224   1.8448
 MQQ  HG2   H  HCH2  0   0.309   2.2876  -2.1428   0.1346
 MQQ  HD1   H  HCR6  0   0.285   4.7478  -0.7700   3.3545
 MQQ  HD2   H  HCR6  0   0.285   5.2487  -2.1580  -0.6866
 MQQ  HX1   H  HCR6  0   0.275   6.5393  -2.2959   4.0907
 MQQ  HX2   H  HCR6  0   0.275   7.0307  -3.6852   0.0684
 MQQ  HZ    H  HCR6  0   0.274   7.6791  -3.7522   2.4515
 MQQ  HM1   H  HCH2  0   0.288  -0.2976   2.2236  -0.3479
 MQQ  HM2   H  HCH2  0   0.315  -1.1875   3.3540  -1.3750
 MQQ  HN2   H  HNH1  0   0.402  -1.4266   0.6691   1.6375
 MQQ  HA1   H  HCH1  0   0.262  -3.0118   1.4754  -0.7124
 MQQ  HB31  H  HCH2  0   0.232  -3.9169   1.6986   2.1927
 MQQ  HB32  H  HCH2  0   0.242  -4.7565   2.3405   0.7936
 MQQ  HCD1  H  HCR6  0   0.245  -7.2762   0.8134  -0.0749
 MQQ  HCD2  H  HCR6  0   0.244  -5.3518  -0.4390   3.5321
 MQQ  HE1   H  HCR6  0   0.252  -9.4435   0.8646   1.0961
 MQQ  HE2   H  HCR6  0   0.252  -7.5171  -0.3860   4.7082
 MQQ  HZ1   H  HCR6  0   0.252  -9.5753   0.2634   3.4947
 MQQ  HB21  H  HCH2  0   0.243  -4.9699  -0.0018  -0.1224
 MQQ  HB22  H  HCH2  0   0.244  -4.2099  -0.6162   1.3356
 MQQ  HT1   H  HCH2  0   0.275  -2.8504   3.7665   0.3433
 MQQ  HT2   H  HCH2  0   0.257  -1.8508   3.0730   1.6079
 MQQ  H21   H  HCR6  0   0.270   4.3505   2.6359  -1.4759
 MQQ  H31   H  HCR6  0   0.275   2.5027   2.7681   0.1415
 MQQ  H51   H  HCR6  0   0.284   0.7538   5.9741  -2.1366
 MQQ  H6    H  HCR6  0   0.274   2.6316   5.8500  -3.7319
 MQQ  H1    H  HCR6  0   0.273   4.4270   4.1849  -3.4050

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
 MQQ  N3   C2    single    1.452  0.020  1.452
 MQQ  N3   C4    single    1.455  0.020  1.455
 MQQ  N3   C11   single    1.369  0.020  1.369
 MQQ  O6   C3    single    1.407  0.020  1.407
 MQQ  O6   C5    single    1.411  0.020  1.411
 MQQ  C2   C3    single    1.520  0.020  1.520
 MQQ  C2   H21A  single    0.970  0.020  1.090
 MQQ  C2   H22   single    0.970  0.020  1.090
 MQQ  C3   H31A  single    0.970  0.020  1.090
 MQQ  C3   H32   single    0.970  0.020  1.090
 MQQ  C4   C5    single    1.515  0.020  1.515
 MQQ  C4   H41   single    0.970  0.020  1.090
 MQQ  C4   H42   single    0.970  0.020  1.090
 MQQ  C5   H51A  single    0.970  0.020  1.090
 MQQ  C5   H52   single    0.970  0.020  1.090
 MQQ  C11  O1    double    1.225  0.020  1.225
 MQQ  C11  N1    single    1.365  0.020  1.365
 MQQ  N1   CA    single    1.437  0.020  1.437
 MQQ  N1   HN1   single    0.890  0.020  1.040
 MQQ  CA   CB    single    1.539  0.020  1.539
 MQQ  CA   C     single    1.536  0.020  1.536
 MQQ  CA   HA    single    0.970  0.020  1.090
 MQQ  CB   CG    single    1.519  0.020  1.519
 MQQ  CB   HB1   single    0.970  0.020  1.090
 MQQ  CB   HB2   single    0.970  0.020  1.090
 MQQ  CG   SD    single    1.793  0.020  1.793
 MQQ  CG   HG1   single    0.970  0.020  1.090
 MQQ  CG   HG2   single    0.970  0.020  1.090
 MQQ  SD   CE    single    1.772  0.020  1.772
 MQQ  SD   O2    double    1.463  0.020  1.463
 MQQ  SD   O3    double    1.464  0.020  1.464
 MQQ  CE   CD1   aromatic  1.388  0.020  1.388
 MQQ  CE   CD2   aromatic  1.389  0.020  1.389
 MQQ  C    O     double    1.217  0.020  1.217
 MQQ  C    N2    single    1.345  0.020  1.345
 MQQ  CD1  CX1   aromatic  1.387  0.020  1.387
 MQQ  CD1  HD1   single    0.930  0.020  1.080
 MQQ  CD2  CX2   aromatic  1.387  0.020  1.387
 MQQ  CD2  HD2   single    0.930  0.020  1.080
 MQQ  CX1  CZ    aromatic  1.389  0.020  1.389
 MQQ  CX1  HX1   single    0.930  0.020  1.080
 MQQ  CX2  CZ    aromatic  1.389  0.020  1.389
 MQQ  CX2  HX2   single    0.930  0.020  1.080
 MQQ  CZ   HZ    single    0.930  0.020  1.080
 MQQ  CM   CT    single    1.523  0.020  1.523
 MQQ  CM   S1    single    1.788  0.020  1.788
 MQQ  CM   HM1   single    0.970  0.020  1.090
 MQQ  CM   HM2   single    0.970  0.020  1.090
 MQQ  N2   CA1   single    1.451  0.020  1.451
 MQQ  N2   HN2   single    0.860  0.020  1.020
 MQQ  CA1  CB3   single    1.527  0.020  1.527
 MQQ  CA1  CT    single    1.531  0.020  1.531
 MQQ  CA1  HA1   single    0.970  0.020  1.090
 MQQ  CB3  CB2   single    1.528  0.020  1.528
 MQQ  CB3  HB31  single    0.970  0.020  1.090
 MQQ  CB3  HB32  single    0.970  0.020  1.090
 MQQ  CG1  CDB   aromatic  1.393  0.020  1.393
 MQQ  CG1  CDC   aromatic  1.394  0.020  1.394
 MQQ  CG1  CB2   single    1.503  0.020  1.503
 MQQ  CDB  CE1   aromatic  1.389  0.020  1.389
 MQQ  CDB  HCD1  single    0.930  0.020  1.080
 MQQ  CDC  CE2   aromatic  1.388  0.020  1.388
 MQQ  CDC  HCD2  single    0.930  0.020  1.080
 MQQ  CE1  CZ1   aromatic  1.389  0.020  1.389
 MQQ  CE1  HE1   single    0.930  0.020  1.080
 MQQ  CE2  CZ1   aromatic  1.389  0.020  1.389
 MQQ  CE2  HE2   single    0.930  0.020  1.080
 MQQ  CZ1  HZ1   single    0.930  0.020  1.080
 MQQ  CB2  HB21  single    0.970  0.020  1.090
 MQQ  CB2  HB22  single    0.970  0.020  1.090
 MQQ  CT   HT1   single    0.970  0.020  1.090
 MQQ  CT   HT2   single    0.970  0.020  1.090
 MQQ  C1   C21   aromatic  1.389  0.020  1.389
 MQQ  C1   C6    aromatic  1.389  0.020  1.389
 MQQ  C1   H1    single    0.930  0.020  1.080
 MQQ  C21  C31   aromatic  1.386  0.020  1.386
 MQQ  C21  H21   single    0.930  0.020  1.080
 MQQ  C31  C41   aromatic  1.390  0.020  1.390
 MQQ  C31  H31   single    0.930  0.020  1.080
 MQQ  C41  C51   aromatic  1.388  0.020  1.388
 MQQ  C41  S1    single    1.772  0.020  1.772
 MQQ  C51  C6    aromatic  1.387  0.020  1.387
 MQQ  C51  H51   single    0.930  0.020  1.080
 MQQ  C6   H6    single    0.930  0.020  1.080
 MQQ  S1   O11   double    1.462  0.020  1.462
 MQQ  S1   O21   double    1.463  0.020  1.463

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
 MQQ  C11   N3   C4    118.37  3.000
 MQQ  C11   N3   C2    124.99  3.000
 MQQ  C4    N3   C2    112.93  3.000
 MQQ  C5    O6   C3    110.39  3.000
 MQQ  H22   C2   H21A  107.63  3.000
 MQQ  H22   C2   C3    106.39  3.000
 MQQ  H21A  C2   C3    110.27  3.000
 MQQ  H22   C2   N3    111.74  3.000
 MQQ  H21A  C2   N3    110.79  3.000
 MQQ  C3    C2   N3    109.92  3.000
 MQQ  H32   C3   H31A  108.04  3.000
 MQQ  H32   C3   C2    108.94  3.000
 MQQ  H31A  C3   C2    109.36  3.000
 MQQ  H32   C3   O6    110.49  3.000
 MQQ  H31A  C3   O6    107.71  3.000
 MQQ  C2    C3   O6    112.21  3.000
 MQQ  H42   C4   H41   107.66  3.000
 MQQ  H42   C4   C5    109.73  3.000
 MQQ  H41   C4   C5    109.23  3.000
 MQQ  H42   C4   N3    110.01  3.000
 MQQ  H41   C4   N3    109.92  3.000
 MQQ  C5    C4   N3    110.25  3.000
 MQQ  H52   C5   H51A  108.07  3.000
 MQQ  H52   C5   C4    109.50  3.000
 MQQ  H51A  C5   C4    109.60  3.000
 MQQ  H52   C5   O6    110.38  3.000
 MQQ  H51A  C5   O6    107.60  3.000
 MQQ  C4    C5   O6    111.62  3.000
 MQQ  N1    C11  O1    121.63  3.000
 MQQ  N1    C11  N3    116.69  3.000
 MQQ  O1    C11  N3    121.65  3.000
 MQQ  HN1   N1   CA    113.64  3.000
 MQQ  HN1   N1   C11   119.30  3.000
 MQQ  CA    N1   C11   123.29  3.000
 MQQ  HA    CA   C     107.94  3.000
 MQQ  HA    CA   CB    106.91  3.000
 MQQ  C     CA   CB    109.25  3.000
 MQQ  HA    CA   N1    105.17  3.000
 MQQ  C     CA   N1    111.62  3.000
 MQQ  CB    CA   N1    115.51  3.000
 MQQ  HB2   CB   HB1   107.92  3.000
 MQQ  HB2   CB   CG    108.92  3.000
 MQQ  HB1   CB   CG    109.94  3.000
 MQQ  HB2   CB   CA    107.81  3.000
 MQQ  HB1   CB   CA    110.46  3.000
 MQQ  CG    CB   CA    111.68  3.000
 MQQ  HG2   CG   HG1   108.93  3.000
 MQQ  HG2   CG   SD    106.45  3.000
 MQQ  HG1   CG   SD    107.17  3.000
 MQQ  HG2   CG   CB    112.08  3.000
 MQQ  HG1   CG   CB    112.12  3.000
 MQQ  SD    CG   CB    109.82  3.000
 MQQ  O3    SD   O2    118.37  3.000
 MQQ  O3    SD   CE    108.53  3.000
 MQQ  O2    SD   CE    108.39  3.000
 MQQ  O3    SD   CG    108.56  3.000
 MQQ  O2    SD   CG    108.33  3.000
 MQQ  CE    SD   CG    103.67  3.000
 MQQ  CD2   CE   CD1   121.72  3.000
 MQQ  CD2   CE   SD    118.92  3.000
 MQQ  CD1   CE   SD    119.36  3.000
 MQQ  N2    C    O     124.01  3.000
 MQQ  N2    C    CA    113.77  3.000
 MQQ  O     C    CA    122.20  3.000
 MQQ  HD1   CD1  CX1   120.19  3.000
 MQQ  HD1   CD1  CE    120.99  3.000
 MQQ  CX1   CD1  CE    118.82  3.000
 MQQ  HD2   CD2  CX2   120.12  3.000
 MQQ  HD2   CD2  CE    121.05  3.000
 MQQ  CX2   CD2  CE    118.83  3.000
 MQQ  HX1   CX1  CZ    120.22  3.000
 MQQ  HX1   CX1  CD1   119.65  3.000
 MQQ  CZ    CX1  CD1   120.13  3.000
 MQQ  HX2   CX2  CZ    120.18  3.000
 MQQ  HX2   CX2  CD2   119.71  3.000
 MQQ  CZ    CX2  CD2   120.12  3.000
 MQQ  HZ    CZ   CX2   119.81  3.000
 MQQ  HZ    CZ   CX1   119.81  3.000
 MQQ  CX2   CZ   CX1   120.38  3.000
 MQQ  HM2   CM   HM1   108.19  3.000
 MQQ  HM2   CM   S1    107.63  3.000
 MQQ  HM1   CM   S1    105.67  3.000
 MQQ  HM2   CM   CT    112.01  3.000
 MQQ  HM1   CM   CT    111.66  3.000
 MQQ  S1    CM   CT    111.38  3.000
 MQQ  HN2   N2   CA1   116.57  3.000
 MQQ  HN2   N2   C     118.39  3.000
 MQQ  CA1   N2   C     125.04  3.000
 MQQ  HA1   CA1  CT    109.20  3.000
 MQQ  HA1   CA1  CB3   108.69  3.000
 MQQ  CT    CA1  CB3   110.99  3.000
 MQQ  HA1   CA1  N2    106.94  3.000
 MQQ  CT    CA1  N2    108.83  3.000
 MQQ  CB3   CA1  N2    112.08  3.000
 MQQ  HB32  CB3  HB31  106.48  3.000
 MQQ  HB32  CB3  CB2   109.46  3.000
 MQQ  HB31  CB3  CB2   109.72  3.000
 MQQ  HB32  CB3  CA1   108.03  3.000
 MQQ  HB31  CB3  CA1   109.65  3.000
 MQQ  CB2   CB3  CA1   113.27  3.000
 MQQ  CB2   CG1  CDC   120.62  3.000
 MQQ  CB2   CG1  CDB   120.93  3.000
 MQQ  CDC   CG1  CDB   118.42  3.000
 MQQ  HCD1  CDB  CE1   119.66  3.000
 MQQ  HCD1  CDB  CG1   119.43  3.000
 MQQ  CE1   CDB  CG1   120.91  3.000
 MQQ  HCD2  CDC  CE2   119.70  3.000
 MQQ  HCD2  CDC  CG1   119.39  3.000
 MQQ  CE2   CDC  CG1   120.92  3.000
 MQQ  HE1   CE1  CZ1   120.05  3.000
 MQQ  HE1   CE1  CDB   119.83  3.000
 MQQ  CZ1   CE1  CDB   120.12  3.000
 MQQ  HE2   CE2  CZ1   120.02  3.000
 MQQ  HE2   CE2  CDC   119.86  3.000
 MQQ  CZ1   CE2  CDC   120.12  3.000
 MQQ  HZ1   CZ1  CE2   120.22  3.000
 MQQ  HZ1   CZ1  CE1   120.26  3.000
 MQQ  CE2   CZ1  CE1   119.52  3.000
 MQQ  HB22  CB2  HB21  106.91  3.000
 MQQ  HB22  CB2  CG1   109.39  3.000
 MQQ  HB21  CB2  CG1   110.02  3.000
 MQQ  HB22  CB2  CB3   109.51  3.000
 MQQ  HB21  CB2  CB3   109.44  3.000
 MQQ  CG1   CB2  CB3   111.47  3.000
 MQQ  HT2   CT   HT1   106.92  3.000
 MQQ  HT2   CT   CA1   108.59  3.000
 MQQ  HT1   CT   CA1   109.28  3.000
 MQQ  HT2   CT   CM    110.85  3.000
 MQQ  HT1   CT   CM    110.08  3.000
 MQQ  CA1   CT   CM    111.03  3.000
 MQQ  H1    C1   C6    119.78  3.000
 MQQ  H1    C1   C21   119.78  3.000
 MQQ  C6    C1   C21   120.44  3.000
 MQQ  H21   C21  C31   119.46  3.000
 MQQ  H21   C21  C1    120.48  3.000
 MQQ  C31   C21  C1    120.06  3.000
 MQQ  H31   C31  C41   121.17  3.000
 MQQ  H31   C31  C21   120.01  3.000
 MQQ  C41   C31  C21   118.82  3.000
 MQQ  S1    C41  C51   119.38  3.000
 MQQ  S1    C41  C31   118.83  3.000
 MQQ  C51   C41  C31   121.78  3.000
 MQQ  H51   C51  C6    120.24  3.000
 MQQ  H51   C51  C41   120.98  3.000
 MQQ  C6    C51  C41   118.78  3.000
 MQQ  H6    C6   C51   119.66  3.000
 MQQ  H6    C6   C1    120.22  3.000
 MQQ  C51   C6   C1    120.12  3.000
 MQQ  O21   S1   O11   118.64  3.000
 MQQ  O21   S1   C41   108.28  3.000
 MQQ  O11   S1   C41   109.04  3.000
 MQQ  O21   S1   CM    107.81  3.000
 MQQ  O11   S1   CM    108.71  3.000
 MQQ  C41   S1   CM    103.27  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
 MQQ  CONST_01  CZ    CX1  CD1  CE      0.00   0.0  0
 MQQ  CONST_02  CZ    CX2  CD2  CE      0.00   0.0  0
 MQQ  CONST_03  CX2   CD2  CE   CD1     0.00   0.0  0
 MQQ  CONST_04  CX2   CZ   CX1  CD1     0.00   0.0  0
 MQQ  CONST_05  CX1   CD1  CE   CD2     0.00   0.0  0
 MQQ  CONST_06  CX1   CZ   CX2  CD2     0.00   0.0  0
 MQQ  CONST_07  CZ1   CE1  CDB  CG1     0.00   0.0  0
 MQQ  CONST_08  CZ1   CE2  CDC  CG1     0.00   0.0  0
 MQQ  CONST_09  CE2   CDC  CG1  CDB     0.00   0.0  0
 MQQ  CONST_10  CE2   CZ1  CE1  CDB     0.00   0.0  0
 MQQ  CONST_11  CE1   CDB  CG1  CDC     0.00   0.0  0
 MQQ  CONST_12  CE1   CZ1  CE2  CDC     0.00   0.0  0
 MQQ  CONST_13  C41   C31  C21  C1      0.00   0.0  0
 MQQ  CONST_14  C41   C51  C6   C1      0.00   0.0  0
 MQQ  CONST_15  C51   C6   C1   C21     0.00   0.0  0
 MQQ  CONST_16  C51   C41  C31  C21     0.00   0.0  0
 MQQ  CONST_17  C6    C1   C21  C31     0.00   0.0  0
 MQQ  CONST_18  C6    C51  C41  C31     0.00   0.0  0
 MQQ  CONST_19  CX1   CD1  CE   SD    180.00   0.0  0
 MQQ  CONST_20  CX2   CD2  CE   SD    180.00   0.0  0
 MQQ  CONST_21  CB2   CG1  CDB  CE1   180.00   0.0  0
 MQQ  CONST_22  CB2   CG1  CDC  CE2   180.00   0.0  0
 MQQ  CONST_23  S1    C41  C31  C21   180.00   0.0  0
 MQQ  CONST_24  S1    C41  C51  C6    180.00   0.0  0
 MQQ  CONST_25  HX1   CX1  CD1  CE    180.00   0.0  0
 MQQ  CONST_26  HX2   CX2  CD2  CE    180.00   0.0  0
 MQQ  CONST_27  HD2   CD2  CE   CD1   180.00   0.0  0
 MQQ  CONST_28  HZ    CZ   CX1  CD1   180.00   0.0  0
 MQQ  CONST_29  HD1   CD1  CE   CD2   180.00   0.0  0
 MQQ  CONST_30  HE1   CE1  CDB  CG1   180.00   0.0  0
 MQQ  CONST_31  HE2   CE2  CDC  CG1   180.00   0.0  0
 MQQ  CONST_32  HCD2  CDC  CG1  CDB   180.00   0.0  0
 MQQ  CONST_33  HZ1   CZ1  CE1  CDB   180.00   0.0  0
 MQQ  CONST_34  HCD1  CDB  CG1  CDC   180.00   0.0  0
 MQQ  CONST_35  H31   C31  C21  C1    180.00   0.0  0
 MQQ  CONST_36  H51   C51  C6   C1    180.00   0.0  0
 MQQ  CONST_37  H6    C6   C1   C21   180.00   0.0  0
 MQQ  CONST_38  H1    C1   C21  C31   180.00   0.0  0
 MQQ  CONST_39  H21   C21  C31  C41   180.00   0.0  0
 MQQ  CONST_40  O1    C11  N3   C2    180.00   0.0  0
 MQQ  CONST_42  N1    C11  N3   C2      0.00   0.0  0
 MQQ  CONST_45  HN1   N1   C11  N3      0.00   0.0  0
 MQQ  CONST_47  CA1   N2   C    CA    180.00   0.0  0
 MQQ  CONST_48  CA1   N2   C    O       0.00   0.0  0
 MQQ  CONST_49  HN2   N2   C    CA      0.00   0.0  0
 MQQ  Var_01    O6    C3   C2   N3     54.75  30.0  1
 MQQ  Var_02    O6    C5   C4   N3    -55.42  30.0  1
 MQQ  Var_03    C5    C4   N3   C2     51.89  30.0  1
 MQQ  Var_04    C4    C5   O6   C3     59.39  30.0  1
 MQQ  Var_05    C4    N3   C2   C3    -51.25  30.0  1
 MQQ  Var_06    CD1   CE   SD   CG    -92.63  30.0  2
 MQQ  Var_07    C31   C41  S1   CM    -81.50  30.0  2
 MQQ  Var_08    CDB   CG1  CB2  CB3    92.51  30.0  2
 MQQ  Var_09    CE    SD   CG   CB    176.66  30.0  3
 MQQ  Var_10    CG1   CB2  CB3  CA1  -175.89  30.0  3
 MQQ  Var_11    C41   S1   CM   CT    177.64  30.0  3
 MQQ  Var_12    SD    CG   CB   CA   -179.30  30.0  3
 MQQ  Var_13    S1    CM   CT   CA1  -161.87  30.0  1

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
 MQQ  chir_01  CA   N1  CB   C   negativ
 MQQ  chir_02  CA1  N2  CB3  CT  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
 MQQ  plan-1  SD    0.020
 MQQ  plan-1  CE    0.020
 MQQ  plan-1  CD1   0.020
 MQQ  plan-1  CD2   0.020
 MQQ  plan-1  CX1   0.020
 MQQ  plan-1  CX2   0.020
 MQQ  plan-1  CZ    0.020
 MQQ  plan-1  HD1   0.020
 MQQ  plan-1  HD2   0.020
 MQQ  plan-1  HX1   0.020
 MQQ  plan-1  HX2   0.020
 MQQ  plan-1  HZ    0.020
 MQQ  plan-2  CG1   0.020
 MQQ  plan-2  CDB   0.020
 MQQ  plan-2  CDC   0.020
 MQQ  plan-2  CE1   0.020
 MQQ  plan-2  CE2   0.020
 MQQ  plan-2  CZ1   0.020
 MQQ  plan-2  CB2   0.020
 MQQ  plan-2  HCD1  0.020
 MQQ  plan-2  HCD2  0.020
 MQQ  plan-2  HE1   0.020
 MQQ  plan-2  HE2   0.020
 MQQ  plan-2  HZ1   0.020
 MQQ  plan-3  C1    0.020
 MQQ  plan-3  C21   0.020
 MQQ  plan-3  C31   0.020
 MQQ  plan-3  C41   0.020
 MQQ  plan-3  C51   0.020
 MQQ  plan-3  C6    0.020
 MQQ  plan-3  S1    0.020
 MQQ  plan-3  H21   0.020
 MQQ  plan-3  H31   0.020
 MQQ  plan-3  H51   0.020
 MQQ  plan-3  H6    0.020
 MQQ  plan-3  H1    0.020
 MQQ  plan-4  N3    0.020
 MQQ  plan-4  C2    0.020
 MQQ  plan-4  C4    0.020
 MQQ  plan-4  C11   0.020
 MQQ  plan-4  O1    0.020
 MQQ  plan-4  N1    0.020
 MQQ  plan-4  CA    0.020
 MQQ  plan-4  HN1   0.020
 MQQ  plan-5  CA    0.020
 MQQ  plan-5  C     0.020
 MQQ  plan-5  O     0.020
 MQQ  plan-5  N2    0.020
 MQQ  plan-5  CA1   0.020
 MQQ  plan-5  HN2   0.020

