# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 15:21:00 2022
#   Inital geometry file: a 278 line input string
#   Ligand name: methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-2,8,11-tris(oxidanylidene)-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
#
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
 MQH  MQH  'methyl (3~{R})-3-[[(2~{S},3~{S})-2-[[(2~{S})-2-[(~{E})-[(6~{S},9~{S},12~{S},13~{R})-6-~{tert}-butyl-13-methyl-2,8,11-tris(oxidanylidene)-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-5-ylidene]amino]-3,3-dimethyl-butanoyl]amino]-3-phenyl-butanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate'  ligand  120  58  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MQH
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
 MQH  C15   C  CH1   0  -0.372  -13.7365   -7.4550  -25.3950
 MQH  C17   C  CR16  0  -0.328  -13.8011   -5.2327  -24.2003
 MQH  C20   C  CR16  0  -0.240  -11.3335   -5.6800  -23.0292
 MQH  C21   C  CR16  0  -0.298  -11.8843   -6.6293  -23.8772
 MQH  C22   C  CH3   0  -0.652  -14.0383   -8.7391  -24.6242
 MQH  C26   C  CH2   0  -0.583  -14.5378   -9.0251  -30.7637
 MQH  C02   C  C     0   0.606  -16.0084   -5.5020  -29.9312
 MQH  C04   C  CH1   0  -0.137  -13.9447   -4.5453  -30.8543
 MQH  C05   C  CT    0  -0.128  -13.5105   -3.8710  -32.1872
 MQH  C06   C  CH3   0  -0.670  -11.9966   -3.6765  -32.1897
 MQH  C07   C  CH3   0  -0.675  -14.1665   -2.5065  -32.4207
 MQH  C08   C  CH3   0  -0.646  -13.8727   -4.8107  -33.3446
 MQH  C09   C  C     0   0.496  -13.6018   -3.7831  -29.5573
 MQH  C11   C  CH1   0  -0.209  -11.6034   -4.9810  -28.9842
 MQH  C12   C  C     0   0.564  -11.8681   -6.3681  -28.4063
 MQH  C14   C  CH1   0  -0.141  -12.8159   -7.6879  -26.6094
 MQH  C16   C  CR6   0   0.147  -13.1254   -6.4164  -24.4777
 MQH  C18   C  CR16  0  -0.242  -13.2527   -4.2787  -23.3505
 MQH  C19   C  CR16  0  -0.268  -12.0158   -4.4981  -22.7637
 MQH  C23   C  C     0   0.548  -13.3130   -8.8469  -27.4787
 MQH  C25   C  CH1   0  -0.155  -14.8532   -9.4183  -29.3184
 MQH  C27   C  C     0   0.612  -13.0672   -9.1334  -31.0753
 MQH  C29   C  CH3   0  -0.432  -11.2732   -8.0968  -32.2005
 MQH  C31   C  CR5   0   0.090  -16.3431   -9.4459  -29.1000
 MQH  C33   C  CR15  0  -0.023  -18.4821   -9.7837  -29.4544
 MQH  C34   C  CR15  0  -0.500  -18.5789   -9.2839  -28.1960
 MQH  C38   C  CT    0  -0.084  -10.2671   -4.4161  -28.3894
 MQH  C39   C  CH3   0  -0.647  -10.0125   -3.0390  -29.0053
 MQH  C40   C  CH3   0  -0.638   -9.0805   -5.3125  -28.7537
 MQH  C41   C  CH3   0  -0.656  -10.3472   -4.2764  -26.8682
 MQH  C42   C  CH1   0  -0.183  -17.5410   -5.4799  -29.9208
 MQH  C43   C  CH1   0  -0.274  -18.2427   -5.4967  -31.2815
 MQH  C44   C  CH3   0  -0.667  -17.7941   -6.7009  -32.1041
 MQH  C45   C  CH3   0  -0.655  -19.7542   -5.5246  -31.0835
 MQH  C47   C  C     0   0.536  -18.2291   -4.3408  -27.8246
 MQH  C48   C  CH1   0  -0.165  -18.1653   -2.9864  -27.1071
 MQH  C49   C  CH1   0  -0.270  -19.3505   -2.0409  -27.3921
 MQH  C50   C  CH3   0  -0.679  -20.6761   -2.7205  -27.6807
 MQH  C51   C  CH2   0  -0.475  -18.8365   -1.1424  -28.5145
 MQH  C52   C  CH2   0  -0.288  -17.3602   -0.9602  -28.1917
 MQH  C54   C  C     0   0.544  -15.7728   -2.7229  -27.3119
 MQH  C55   C  CH2   0  -0.423  -14.5955   -2.0820  -28.0339
 MQH  N03   N  NH1   0  -0.661  -15.3775   -4.8010  -30.8832
 MQH  N10   N  N     0  -0.457  -12.6588   -4.0359  -28.7380
 MQH  N13   N  NH1   0  -0.644  -12.6893   -6.4525  -27.3477
 MQH  N24   N  NH1   0  -0.681  -14.2515   -8.5087  -28.3791
 MQH  N32   N  N     0  -0.393  -17.2138   -9.8690  -29.9554
 MQH  N46   N  NH1   0  -0.630  -17.8838   -4.3135  -29.1311
 MQH  N53   N  NT    0  -0.490  -17.0049   -2.2213  -27.5374
 MQH  N56   N  NH1   0  -0.637  -14.4540   -2.7494  -29.3065
 MQH  O28   O  O2    0  -0.449  -12.6424   -8.1064  -31.7961
 MQH  O30   O  O     0  -0.445  -12.3702  -10.0614  -30.7527
 MQH  O36   O  O     0  -0.476  -12.9130   -9.9838  -27.2932
 MQH  O37   O  O     0  -0.479  -11.3178   -7.3625  -28.8615
 MQH  O57   O  O     0  -0.476  -15.6184   -3.7426  -26.6548
 MQH  O58   O  O     0  -0.463  -18.5884   -5.3471  -27.2406
 MQH  S35   S  S2    0   0.236  -17.0172   -8.9009  -27.6064
 MQH  H151  H  HCH1  0   0.263  -14.6848   -7.0559  -25.7725
 MQH  H171  H  HCR6  0   0.261  -14.7655   -5.0485  -24.6554
 MQH  H201  H  HCR6  0   0.253  -10.3687   -5.8633  -22.5733
 MQH  H211  H  HCR6  0   0.252  -11.3368   -7.5453  -24.0680
 MQH  H223  H  HCH3  0   0.242  -14.6138   -8.4998  -23.7307
 MQH  H222  H  HCH3  0   0.240  -14.6267   -9.4413  -25.2136
 MQH  H221  H  HCH3  0   0.231  -13.1245   -9.2439  -24.3091
 MQH  H262  H  HCH2  0   0.284  -14.9047   -8.0203  -30.9700
 MQH  H261  H  HCH2  0   0.298  -15.0679   -9.7003  -31.4408
 MQH  H041  H  HCH1  0   0.288  -13.4270   -5.5065  -30.8069
 MQH  H063  H  HCH3  0   0.246  -11.6677   -3.0285  -31.3774
 MQH  H061  H  HCH3  0   0.241  -11.4630   -4.6260  -32.1112
 MQH  H062  H  HCH3  0   0.246  -11.6896   -3.2075  -33.1257
 MQH  H072  H  HCH3  0   0.241  -13.8455   -1.7662  -31.6885
 MQH  H073  H  HCH3  0   0.247  -13.8791   -2.1356  -33.4056
 MQH  H071  H  HCH3  0   0.231  -15.2585   -2.5393  -32.4098
 MQH  H083  H  HCH3  0   0.237  -13.4498   -5.8059  -33.1976
 MQH  H081  H  HCH3  0   0.232  -14.9489   -4.9233  -33.4846
 MQH  H082  H  HCH3  0   0.239  -13.4705   -4.4131  -34.2776
 MQH  H111  H  HCH1  0   0.251  -11.4100   -5.1495  -30.0493
 MQH  H141  H  HCH1  0   0.271  -11.8329   -8.0045  -26.2456
 MQH  H181  H  HCR6  0   0.252  -13.7946   -3.3629  -23.1511
 MQH  H191  H  HCR6  0   0.252  -11.5846   -3.7569  -22.1032
 MQH  H251  H  HCH1  0   0.299  -14.4588  -10.4179  -29.1211
 MQH  H292  H  HCH3  0   0.249  -11.1293   -7.1600  -32.7314
 MQH  H291  H  HCH3  0   0.242  -10.6096   -8.1288  -31.3391
 MQH  H293  H  HCH3  0   0.239  -11.0503   -8.9295  -32.8674
 MQH  H331  H  HCR5  0   0.271  -19.3197  -10.0973  -30.0608
 MQH  H341  H  HCR5  0   0.305  -19.4675   -9.1214  -27.6071
 MQH  H392  H  HCH3  0   0.226   -9.0862   -2.6192  -28.6079
 MQH  H391  H  HCH3  0   0.223   -9.9001   -3.1061  -30.0890
 MQH  H393  H  HCH3  0   0.229  -10.8168   -2.3366  -28.7889
 MQH  H401  H  HCH3  0   0.220   -8.1511   -4.8230  -28.4559
 MQH  H403  H  HCH3  0   0.229   -9.1124   -6.2789  -28.2540
 MQH  H402  H  HCH3  0   0.220   -9.0286   -5.4898  -29.8302
 MQH  H412  H  HCH3  0   0.225   -9.4666   -3.7477  -26.4976
 MQH  H413  H  HCH3  0   0.228  -11.2273   -3.7107  -26.5593
 MQH  H411  H  HCH3  0   0.226  -10.3750   -5.2434  -26.3619
 MQH  H421  H  HCH1  0   0.283  -17.8555   -6.3660  -29.3663
 MQH  H431  H  HCH1  0   0.233  -17.9947   -4.5798  -31.8308
 MQH  H441  H  HCH3  0   0.236  -16.7246   -6.6931  -32.3169
 MQH  H442  H  HCH3  0   0.231  -18.0230   -7.6323  -31.5823
 MQH  H443  H  HCH3  0   0.241  -18.3151   -6.7200  -33.0611
 MQH  H451  H  HCH3  0   0.245  -20.1124   -4.6591  -30.5270
 MQH  H452  H  HCH3  0   0.237  -20.2645   -5.5313  -32.0471
 MQH  H453  H  HCH3  0   0.220  -20.0553   -6.4239  -30.5410
 MQH  H481  H  HCH1  0   0.286  -18.1165   -3.2179  -26.0416
 MQH  H491  H  HCH1  0   0.262  -19.4662   -1.4236  -26.4963
 MQH  H501  H  HCH3  0   0.239  -20.9783   -3.3778  -26.8651
 MQH  H503  H  HCH3  0   0.244  -21.4588   -1.9726  -27.8083
 MQH  H502  H  HCH3  0   0.234  -20.6361   -3.3113  -28.5976
 MQH  H512  H  HCH2  0   0.268  -19.3647   -0.1906  -28.5560
 MQH  H511  H  HCH2  0   0.240  -18.9664   -1.6249  -29.4874
 MQH  H521  H  HCH2  0   0.265  -16.7654   -0.7819  -29.0871
 MQH  H522  H  HCH2  0   0.258  -17.2052   -0.1206  -27.5100
 MQH  H552  H  HCH2  0   0.285  -13.6928   -2.2354  -27.4476
 MQH  H551  H  HCH2  0   0.278  -14.7169   -1.0101  -28.1903
 MQH  H031  H  HNH1  0   0.419  -15.9267   -4.3641  -31.6072
 MQH  H131  H  HNH1  0   0.402  -13.1301   -5.6100  -27.0077
 MQH  H241  H  HNH1  0   0.454  -14.4890   -7.5271  -28.4991
 MQH  H461  H  HNH1  0   0.408  -17.6156   -3.4271  -29.5296
 MQH  H561  H  HNH1  0   0.406  -15.2219   -2.6310  -29.9454
 MQH  O01   O  O     0  -0.491  -15.4011   -6.0538  -29.0250

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
 MQH  C08  C05   single    1.534  0.020  1.534
 MQH  C44  C43   single    1.526  0.020  1.526
 MQH  C07  C05   single    1.532  0.020  1.532
 MQH  C05  C06   single    1.526  0.020  1.526
 MQH  C05  C04   single    1.556  0.020  1.556
 MQH  C43  C45   single    1.525  0.020  1.525
 MQH  C43  C42   single    1.531  0.020  1.531
 MQH  N03  C04   single    1.456  0.020  1.456
 MQH  N03  C02   single    1.340  0.020  1.340
 MQH  C04  C09   single    1.543  0.020  1.543
 MQH  O30  C27   double    1.205  0.020  1.205
 MQH  C02  C42   single    1.533  0.020  1.533
 MQH  C02  O01   double    1.223  0.020  1.223
 MQH  C42  N46   single    1.450  0.020  1.450
 MQH  C27  C26   single    1.507  0.020  1.507
 MQH  C27  O28   single    1.325  0.020  1.325
 MQH  C29  O28   single    1.428  0.020  1.428
 MQH  C26  C25   single    1.531  0.020  1.531
 MQH  C09  N56   single    1.363  0.020  1.363
 MQH  C09  N10   double    1.275  0.020  1.275
 MQH  N46  C47   single    1.352  0.020  1.352
 MQH  N56  C55   single    1.444  0.020  1.444
 MQH  C11  N10   single    1.438  0.020  1.438
 MQH  C11  C38   single    1.568  0.020  1.568
 MQH  C11  C12   single    1.526  0.020  1.526
 MQH  C39  C38   single    1.530  0.020  1.530
 MQH  C40  C38   single    1.531  0.020  1.531
 MQH  N32  C31   aromatic  1.292  0.020  1.292
 MQH  N32  C33   aromatic  1.366  0.020  1.366
 MQH  C25  C31   single    1.506  0.020  1.506
 MQH  C25  N24   single    1.439  0.020  1.439
 MQH  O37  C12   double    1.224  0.020  1.224
 MQH  C38  C41   single    1.530  0.020  1.530
 MQH  C12  N13   single    1.342  0.020  1.342
 MQH  C47  O58   double    1.218  0.020  1.218
 MQH  C47  C48   single    1.534  0.020  1.534
 MQH  C31  S35   aromatic  1.727  0.020  1.727
 MQH  N24  C23   single    1.344  0.020  1.344
 MQH  C51  C52   single    1.522  0.020  1.522
 MQH  C51  C49   single    1.527  0.020  1.527
 MQH  C33  C34   aromatic  1.357  0.020  1.357
 MQH  C52  N53   single    1.464  0.020  1.464
 MQH  C55  C54   single    1.523  0.020  1.523
 MQH  C50  C49   single    1.517  0.020  1.517
 MQH  N53  C54   single    1.349  0.020  1.349
 MQH  N53  C48   single    1.455  0.020  1.455
 MQH  C54  O57   double    1.223  0.020  1.223
 MQH  N13  C14   single    1.445  0.020  1.445
 MQH  C23  O36   double    1.219  0.020  1.219
 MQH  C23  C14   single    1.532  0.020  1.532
 MQH  C49  C48   single    1.543  0.020  1.543
 MQH  C34  S35   aromatic  1.713  0.020  1.713
 MQH  C14  C15   single    1.542  0.020  1.542
 MQH  C15  C16   single    1.514  0.020  1.514
 MQH  C15  C22   single    1.528  0.020  1.528
 MQH  C16  C17   aromatic  1.391  0.020  1.391
 MQH  C16  C21   aromatic  1.395  0.020  1.395
 MQH  C17  C18   aromatic  1.390  0.020  1.390
 MQH  C21  C20   aromatic  1.387  0.020  1.387
 MQH  C18  C19   aromatic  1.387  0.020  1.387
 MQH  C20  C19   aromatic  1.390  0.020  1.390
 MQH  C15  H151  single    0.970  0.020  1.090
 MQH  C17  H171  single    0.930  0.020  1.080
 MQH  C20  H201  single    0.930  0.020  1.080
 MQH  C21  H211  single    0.930  0.020  1.080
 MQH  C22  H223  single    0.970  0.020  1.090
 MQH  C22  H222  single    0.970  0.020  1.090
 MQH  C22  H221  single    0.970  0.020  1.090
 MQH  C26  H262  single    0.970  0.020  1.090
 MQH  C26  H261  single    0.970  0.020  1.090
 MQH  C04  H041  single    0.970  0.020  1.090
 MQH  C06  H063  single    0.970  0.020  1.090
 MQH  C06  H061  single    0.970  0.020  1.090
 MQH  C06  H062  single    0.970  0.020  1.090
 MQH  C07  H072  single    0.970  0.020  1.090
 MQH  C07  H073  single    0.970  0.020  1.090
 MQH  C07  H071  single    0.970  0.020  1.090
 MQH  C08  H083  single    0.970  0.020  1.090
 MQH  C08  H081  single    0.970  0.020  1.090
 MQH  C08  H082  single    0.970  0.020  1.090
 MQH  C11  H111  single    0.970  0.020  1.090
 MQH  C14  H141  single    0.970  0.020  1.090
 MQH  C18  H181  single    0.930  0.020  1.080
 MQH  C19  H191  single    0.930  0.020  1.080
 MQH  C25  H251  single    0.970  0.020  1.090
 MQH  C29  H292  single    0.970  0.020  1.090
 MQH  C29  H291  single    0.970  0.020  1.090
 MQH  C29  H293  single    0.970  0.020  1.090
 MQH  C33  H331  single    0.930  0.020  1.080
 MQH  C34  H341  single    0.930  0.020  1.080
 MQH  C39  H392  single    0.970  0.020  1.090
 MQH  C39  H391  single    0.970  0.020  1.090
 MQH  C39  H393  single    0.970  0.020  1.090
 MQH  C40  H401  single    0.970  0.020  1.090
 MQH  C40  H403  single    0.970  0.020  1.090
 MQH  C40  H402  single    0.970  0.020  1.090
 MQH  C41  H412  single    0.970  0.020  1.090
 MQH  C41  H413  single    0.970  0.020  1.090
 MQH  C41  H411  single    0.970  0.020  1.090
 MQH  C42  H421  single    0.970  0.020  1.090
 MQH  C43  H431  single    0.970  0.020  1.090
 MQH  C44  H441  single    0.970  0.020  1.090
 MQH  C44  H442  single    0.970  0.020  1.090
 MQH  C44  H443  single    0.970  0.020  1.090
 MQH  C45  H451  single    0.970  0.020  1.090
 MQH  C45  H452  single    0.970  0.020  1.090
 MQH  C45  H453  single    0.970  0.020  1.090
 MQH  C48  H481  single    0.970  0.020  1.090
 MQH  C49  H491  single    0.970  0.020  1.090
 MQH  C50  H501  single    0.970  0.020  1.090
 MQH  C50  H503  single    0.970  0.020  1.090
 MQH  C50  H502  single    0.970  0.020  1.090
 MQH  C51  H512  single    0.970  0.020  1.090
 MQH  C51  H511  single    0.970  0.020  1.090
 MQH  C52  H521  single    0.970  0.020  1.090
 MQH  C52  H522  single    0.970  0.020  1.090
 MQH  C55  H552  single    0.970  0.020  1.090
 MQH  C55  H551  single    0.970  0.020  1.090
 MQH  N03  H031  single    0.860  0.020  1.020
 MQH  N13  H131  single    0.860  0.020  1.020
 MQH  N24  H241  single    0.860  0.020  1.020
 MQH  N46  H461  single    0.860  0.020  1.020
 MQH  N56  H561  single    0.890  0.020  1.040

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
 MQH  H151  C15  C16   107.94  3.000
 MQH  H151  C15  C14   107.48  3.000
 MQH  C16   C15  C14   109.86  3.000
 MQH  H151  C15  C22   107.99  3.000
 MQH  C16   C15  C22   110.52  3.000
 MQH  C14   C15  C22   112.85  3.000
 MQH  H171  C17  C18   119.45  3.000
 MQH  H171  C17  C16   119.60  3.000
 MQH  C18   C17  C16   120.95  3.000
 MQH  H201  C20  C19   120.05  3.000
 MQH  H201  C20  C21   119.70  3.000
 MQH  C19   C20  C21   120.24  3.000
 MQH  H211  C21  C16   120.17  3.000
 MQH  H211  C21  C20   119.03  3.000
 MQH  C16   C21  C20   120.80  3.000
 MQH  H221  C22  H222  108.09  3.000
 MQH  H221  C22  H223  107.90  3.000
 MQH  H222  C22  H223  107.45  3.000
 MQH  H221  C22  C15   111.68  3.000
 MQH  H222  C22  C15   112.06  3.000
 MQH  H223  C22  C15   109.48  3.000
 MQH  H261  C26  H262  106.80  3.000
 MQH  H261  C26  C27   107.50  3.000
 MQH  H262  C26  C27   110.83  3.000
 MQH  H261  C26  C25   109.04  3.000
 MQH  H262  C26  C25   110.27  3.000
 MQH  C27   C26  C25   112.20  3.000
 MQH  O01   C02  N03   121.93  3.000
 MQH  O01   C02  C42   119.88  3.000
 MQH  N03   C02  C42   117.91  3.000
 MQH  H041  C04  N03   108.21  3.000
 MQH  H041  C04  C09   107.03  3.000
 MQH  N03   C04  C09   108.79  3.000
 MQH  H041  C04  C05   106.63  3.000
 MQH  C09   C04  C05   116.37  3.000
 MQH  N03   C04  C05   109.50  3.000
 MQH  C08   C05  C07   109.24  3.000
 MQH  C07   C05  C06   108.12  3.000
 MQH  C08   C05  C06   108.12  3.000
 MQH  C06   C05  C04   109.48  3.000
 MQH  C07   C05  C04   113.40  3.000
 MQH  C08   C05  C04   108.36  3.000
 MQH  H062  C06  H061  107.33  3.000
 MQH  H062  C06  H063  107.39  3.000
 MQH  H061  C06  H063  108.42  3.000
 MQH  H062  C06  C05   109.59  3.000
 MQH  H061  C06  C05   111.95  3.000
 MQH  H063  C06  C05   111.95  3.000
 MQH  H071  C07  H073  106.41  3.000
 MQH  H071  C07  H072  107.95  3.000
 MQH  H073  C07  H072  107.34  3.000
 MQH  H071  C07  C05   113.57  3.000
 MQH  H073  C07  C05   109.12  3.000
 MQH  H072  C07  C05   112.12  3.000
 MQH  H082  C08  H081  106.95  3.000
 MQH  H082  C08  H083  107.74  3.000
 MQH  H081  C08  H083  107.78  3.000
 MQH  H082  C08  C05   109.57  3.000
 MQH  H081  C08  C05   113.13  3.000
 MQH  H083  C08  C05   111.43  3.000
 MQH  N56   C09  N10   119.65  3.000
 MQH  N10   C09  C04   127.36  3.000
 MQH  N56   C09  C04   112.98  3.000
 MQH  H111  C11  N10   113.40  3.000
 MQH  H111  C11  C38   105.88  3.000
 MQH  N10   C11  C38   108.89  3.000
 MQH  H111  C11  C12   105.01  3.000
 MQH  C38   C11  C12   109.37  3.000
 MQH  N10   C11  C12   113.91  3.000
 MQH  O37   C12  N13   121.13  3.000
 MQH  N13   C12  C11   117.51  3.000
 MQH  O37   C12  C11   121.31  3.000
 MQH  H141  C14  N13   109.77  3.000
 MQH  H141  C14  C23   105.14  3.000
 MQH  N13   C14  C23   112.67  3.000
 MQH  H141  C14  C15   108.55  3.000
 MQH  C23   C14  C15   111.57  3.000
 MQH  N13   C14  C15   109.01  3.000
 MQH  C21   C16  C17   118.44  3.000
 MQH  C21   C16  C15   121.00  3.000
 MQH  C17   C16  C15   120.56  3.000
 MQH  H181  C18  C19   120.16  3.000
 MQH  H181  C18  C17   119.71  3.000
 MQH  C19   C18  C17   120.13  3.000
 MQH  H191  C19  C18   120.35  3.000
 MQH  H191  C19  C20   120.21  3.000
 MQH  C18   C19  C20   119.44  3.000
 MQH  O36   C23  N24   124.45  3.000
 MQH  O36   C23  C14   120.84  3.000
 MQH  N24   C23  C14   114.61  3.000
 MQH  H251  C25  N24   108.02  3.000
 MQH  H251  C25  C31   108.31  3.000
 MQH  N24   C25  C31   109.30  3.000
 MQH  H251  C25  C26   109.34  3.000
 MQH  N24   C25  C26   111.58  3.000
 MQH  C31   C25  C26   110.21  3.000
 MQH  O30   C27  O28   123.87  3.000
 MQH  O28   C27  C26   111.70  3.000
 MQH  O30   C27  C26   124.37  3.000
 MQH  H293  C29  H291  109.71  3.000
 MQH  H293  C29  H292  109.44  3.000
 MQH  H291  C29  H292  109.36  3.000
 MQH  H293  C29  O28   111.37  3.000
 MQH  H291  C29  O28   111.13  3.000
 MQH  H292  C29  O28   105.74  3.000
 MQH  S35   C31  N32   114.39  3.000
 MQH  S35   C31  C25   120.38  3.000
 MQH  N32   C31  C25   125.22  3.000
 MQH  H331  C33  N32   119.71  3.000
 MQH  H331  C33  C34   124.87  3.000
 MQH  N32   C33  C34   115.41  3.000
 MQH  H341  C34  S35   121.98  3.000
 MQH  H341  C34  C33   128.36  3.000
 MQH  S35   C34  C33   109.66  3.000
 MQH  C41   C38  C40   109.31  3.000
 MQH  C41   C38  C39   109.08  3.000
 MQH  C40   C38  C39   107.60  3.000
 MQH  C41   C38  C11   111.43  3.000
 MQH  C40   C38  C11   111.06  3.000
 MQH  C39   C38  C11   108.26  3.000
 MQH  H393  C39  H391  108.23  3.000
 MQH  H393  C39  H392  107.82  3.000
 MQH  H391  C39  H392  107.31  3.000
 MQH  H393  C39  C38   112.19  3.000
 MQH  H391  C39  C38   111.19  3.000
 MQH  H392  C39  C38   109.92  3.000
 MQH  H402  C40  H403  108.05  3.000
 MQH  H402  C40  H401  107.52  3.000
 MQH  H403  C40  H401  107.33  3.000
 MQH  H402  C40  C38   111.49  3.000
 MQH  H403  C40  C38   112.83  3.000
 MQH  H401  C40  C38   109.41  3.000
 MQH  H411  C41  H413  107.91  3.000
 MQH  H411  C41  H412  106.98  3.000
 MQH  H413  C41  H412  107.67  3.000
 MQH  H411  C41  C38   112.43  3.000
 MQH  H413  C41  C38   111.79  3.000
 MQH  H412  C41  C38   109.84  3.000
 MQH  H421  C42  N46   107.95  3.000
 MQH  H421  C42  C43   108.09  3.000
 MQH  N46   C42  C43   112.62  3.000
 MQH  H421  C42  C02   106.25  3.000
 MQH  N46   C42  C02   104.59  3.000
 MQH  C43   C42  C02   116.88  3.000
 MQH  H431  C43  C45   107.72  3.000
 MQH  H431  C43  C44   108.86  3.000
 MQH  C45   C43  C44   110.31  3.000
 MQH  H431  C43  C42   109.40  3.000
 MQH  C45   C43  C42   109.83  3.000
 MQH  C44   C43  C42   110.67  3.000
 MQH  H443  C44  H442  107.73  3.000
 MQH  H443  C44  H441  107.31  3.000
 MQH  H442  C44  H441  107.76  3.000
 MQH  H443  C44  C43   110.28  3.000
 MQH  H442  C44  C43   110.73  3.000
 MQH  H441  C44  C43   112.83  3.000
 MQH  H453  C45  H452  107.74  3.000
 MQH  H453  C45  H451  108.03  3.000
 MQH  H452  C45  H451  107.60  3.000
 MQH  H453  C45  C43   110.66  3.000
 MQH  H452  C45  C43   110.44  3.000
 MQH  H451  C45  C43   112.19  3.000
 MQH  O58   C47  N46   123.75  3.000
 MQH  O58   C47  C48   121.17  3.000
 MQH  N46   C47  C48   115.07  3.000
 MQH  H481  C48  N53   111.39  3.000
 MQH  H481  C48  C49   110.17  3.000
 MQH  N53   C48  C49   103.64  3.000
 MQH  H481  C48  C47   105.73  3.000
 MQH  C49   C48  C47   115.00  3.000
 MQH  N53   C48  C47   111.04  3.000
 MQH  H491  C49  C51   107.79  3.000
 MQH  H491  C49  C50   108.43  3.000
 MQH  C51   C49  C50   114.70  3.000
 MQH  H491  C49  C48   106.01  3.000
 MQH  C50   C49  C48   115.58  3.000
 MQH  C51   C49  C48   103.76  3.000
 MQH  H502  C50  H503  107.42  3.000
 MQH  H502  C50  H501  108.20  3.000
 MQH  H503  C50  H501  107.59  3.000
 MQH  H502  C50  C49   111.73  3.000
 MQH  H503  C50  C49   110.01  3.000
 MQH  H501  C50  C49   111.71  3.000
 MQH  H511  C51  H512  107.09  3.000
 MQH  H511  C51  C52   110.90  3.000
 MQH  H512  C51  C52   111.95  3.000
 MQH  H511  C51  C49   110.75  3.000
 MQH  H512  C51  C49   112.26  3.000
 MQH  C52   C51  C49   103.95  3.000
 MQH  H522  C52  H521  108.03  3.000
 MQH  H522  C52  N53   110.40  3.000
 MQH  H521  C52  N53   112.07  3.000
 MQH  H522  C52  C51   111.22  3.000
 MQH  H521  C52  C51   112.01  3.000
 MQH  N53   C52  C51   103.12  3.000
 MQH  O57   C54  N53   121.00  3.000
 MQH  O57   C54  C55   120.54  3.000
 MQH  N53   C54  C55   118.06  3.000
 MQH  H551  C55  H552  107.97  3.000
 MQH  H551  C55  N56   109.81  3.000
 MQH  H552  C55  N56   109.20  3.000
 MQH  H551  C55  C54   113.32  3.000
 MQH  H552  C55  C54   109.08  3.000
 MQH  N56   C55  C54   107.41  3.000
 MQH  H031  N03  C04   118.31  3.000
 MQH  H031  N03  C02   118.70  3.000
 MQH  C04   N03  C02   122.77  3.000
 MQH  C11   N10  C09   124.29  3.000
 MQH  H131  N13  C14   120.20  3.000
 MQH  H131  N13  C12   118.69  3.000
 MQH  C14   N13  C12   120.69  3.000
 MQH  H241  N24  C25   115.80  3.000
 MQH  H241  N24  C23   119.02  3.000
 MQH  C25   N24  C23   124.76  3.000
 MQH  C33   N32  C31   111.25  3.000
 MQH  H461  N46  C47   117.89  3.000
 MQH  H461  N46  C42   115.41  3.000
 MQH  C47   N46  C42   124.80  3.000
 MQH  C54   N53  C52   128.04  3.000
 MQH  C54   N53  C48   118.91  3.000
 MQH  C52   N53  C48   113.05  3.000
 MQH  H561  N56  C55   115.50  3.000
 MQH  H561  N56  C09   116.72  3.000
 MQH  C55   N56  C09   125.03  3.000
 MQH  C29   O28  C27   117.83  3.000
 MQH  C34   S35  C31    89.29  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
 MQH  CONST_01  C20   C21  C16  C17     0.00   0.0  0
 MQH  CONST_02  C20   C19  C18  C17     0.00   0.0  0
 MQH  CONST_03  C18   C17  C16  C21     0.00   0.0  0
 MQH  CONST_04  C18   C19  C20  C21     0.00   0.0  0
 MQH  CONST_05  C19   C18  C17  C16     0.00   0.0  0
 MQH  CONST_06  C19   C20  C21  C16     0.00   0.0  0
 MQH  CONST_07  C34   C33  N32  C31     0.00   0.0  0
 MQH  CONST_08  C33   C34  S35  C31     0.00   0.0  0
 MQH  CONST_09  S35   C31  N32  C33     0.00   0.0  0
 MQH  CONST_10  N32   C31  S35  C34     0.00   0.0  0
 MQH  CONST_11  S35   C34  C33  N32     0.00   0.0  0
 MQH  CONST_12  C42   C02  N03  C04   180.00   0.0  0
 MQH  CONST_14  C55   C54  N53  C48   180.00   0.0  0
 MQH  CONST_15  C55   C54  N53  C52     0.00   0.0  0
 MQH  CONST_17  C18   C17  C16  C15   180.00   0.0  0
 MQH  CONST_18  C20   C21  C16  C15   180.00   0.0  0
 MQH  CONST_19  C33   N32  C31  C25   180.00   0.0  0
 MQH  CONST_20  C34   S35  C31  C25   180.00   0.0  0
 MQH  CONST_21  O01   C02  N03  C04     0.00   0.0  0
 MQH  CONST_23  O57   C54  N53  C48     0.00   0.0  0
 MQH  CONST_24  O57   C54  N53  C52   180.00   0.0  0
 MQH  CONST_26  H211  C21  C16  C17   180.00   0.0  0
 MQH  CONST_27  H191  C19  C18  C17   180.00   0.0  0
 MQH  CONST_28  H181  C18  C19  C20   180.00   0.0  0
 MQH  CONST_29  H171  C17  C16  C21   180.00   0.0  0
 MQH  CONST_30  H201  C20  C21  C16   180.00   0.0  0
 MQH  CONST_31  H331  C33  N32  C31   180.00   0.0  0
 MQH  CONST_32  H341  C34  S35  C31   180.00   0.0  0
 MQH  CONST_33  H031  N03  C02  C42     0.00   0.0  0
 MQH  CONST_34  H461  N46  C47  C48     0.00   0.0  0
 MQH  CONST_35  H561  N56  C09  C04     0.00   0.0  0
 MQH  CONST_36  C11   N10  C09  C04     0.00   0.0  0
 MQH  CONST_37  N56   C09  N10  C11   180.00   0.0  0
 MQH  CONST_38  C14   N13  C12  C11   180.00   0.0  0
 MQH  CONST_39  O37   C12  N13  C14     0.00   0.0  0
 MQH  CONST_40  C25   N24  C23  C14   180.00   0.0  0
 MQH  CONST_41  O36   C23  N24  C25     0.00   0.0  0
 MQH  CONST_42  H131  N13  C12  C11     0.00   0.0  0
 MQH  CONST_43  H241  N24  C23  C14     0.00   0.0  0
 MQH  Var_01    C54   C55  N56  C09   -95.86  30.0  1
 MQH  Var_02    C51   C52  N53  C48   -15.74  30.0  3
 MQH  Var_03    N53   C52  C51  C49    31.23  30.0  1
 MQH  Var_04    N56   C55  C54  N53   -88.18  30.0  1
 MQH  Var_05    H083  C08  C05  C04   -54.12  30.0  3
 MQH  Var_06    H072  C07  C05  C04    65.80  30.0  3
 MQH  Var_07    H063  C06  C05  C04   -61.19  30.0  3
 MQH  Var_08    H441  C44  C43  C42   -61.38  30.0  3
 MQH  Var_09    H451  C45  C43  C42    59.65  30.0  3
 MQH  Var_10    O30   C27  C26  C25    44.53  30.0  2
 MQH  Var_11    H392  C39  C38  C11   179.94  30.0  3
 MQH  Var_12    H401  C40  C38  C11   171.73  30.0  3
 MQH  Var_13    H412  C41  C38  C11  -171.71  30.0  3
 MQH  Var_14    H292  C29  O28  C27  -177.44  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
 MQH  chir_01  C15  C14  C16  C22  positiv
 MQH  chir_02  C04  C05  N03  C09  positiv
 MQH  chir_03  C11  N10  C38  C12  negativ
 MQH  chir_04  C14  N13  C23  C15  positiv
 MQH  chir_05  C25  N24  C31  C26  negativ
 MQH  chir_06  C42  C43  C02  N46  negativ
 MQH  chir_07  C48  N53  C47  C49  positiv
 MQH  chir_08  C49  C48  C50  C51  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
 MQH  plan-1  C04   0.020
 MQH  plan-1  C09   0.020
 MQH  plan-1  C11   0.020
 MQH  plan-1  C55   0.020
 MQH  plan-1  N10   0.020
 MQH  plan-1  N56   0.020
 MQH  plan-1  H561  0.020
 MQH  plan-2  C26   0.020
 MQH  plan-2  C27   0.020
 MQH  plan-2  O28   0.020
 MQH  plan-2  O30   0.020
 MQH  plan-3  C25   0.020
 MQH  plan-3  C31   0.020
 MQH  plan-3  C33   0.020
 MQH  plan-3  C34   0.020
 MQH  plan-3  N32   0.020
 MQH  plan-3  S35   0.020
 MQH  plan-3  H331  0.020
 MQH  plan-3  H341  0.020
 MQH  plan-4  C15   0.020
 MQH  plan-4  C17   0.020
 MQH  plan-4  C20   0.020
 MQH  plan-4  C21   0.020
 MQH  plan-4  C16   0.020
 MQH  plan-4  C18   0.020
 MQH  plan-4  C19   0.020
 MQH  plan-4  H171  0.020
 MQH  plan-4  H201  0.020
 MQH  plan-4  H211  0.020
 MQH  plan-4  H181  0.020
 MQH  plan-4  H191  0.020
 MQH  plan-5  C11   0.020
 MQH  plan-5  C12   0.020
 MQH  plan-5  C14   0.020
 MQH  plan-5  N13   0.020
 MQH  plan-5  O37   0.020
 MQH  plan-5  H131  0.020
 MQH  plan-6  C14   0.020
 MQH  plan-6  C23   0.020
 MQH  plan-6  C25   0.020
 MQH  plan-6  N24   0.020
 MQH  plan-6  O36   0.020
 MQH  plan-6  H241  0.020
 MQH  plan-7  C42   0.020
 MQH  plan-7  C47   0.020
 MQH  plan-7  C48   0.020
 MQH  plan-7  N46   0.020
 MQH  plan-7  O58   0.020
 MQH  plan-7  H461  0.020
 MQH  plan-8  C48   0.020
 MQH  plan-8  C52   0.020
 MQH  plan-8  C54   0.020
 MQH  plan-8  C55   0.020
 MQH  plan-8  N53   0.020
 MQH  plan-8  O57   0.020
 MQH  plan-9  C02   0.020
 MQH  plan-9  C04   0.020
 MQH  plan-9  C42   0.020
 MQH  plan-9  N03   0.020
 MQH  plan-9  H031  0.020
 MQH  plan-9  O01   0.020

