# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:23:20 2022
#   Inital geometry file: a 232 line input string
#   Ligand name: (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(CC(=O)N(C)C)C(=O)C[C@@H](Cc1csc(N)n1)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H]3CC(C)(C)N(C)C3=O)c4ccccc4
#
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
 0QB  0QB  "(2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide"
  ligand  102  48  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0QB
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
 0QB  C1    C  CH3   0  -0.526  -3.3940   4.1049   2.4845
 0QB  C2    C  CH3   0  -0.539  -3.4343   1.9213   3.6543
 0QB  C     C  C     0   0.587  -4.0304   2.1152   1.2785
 0QB  O     O  O     0  -0.488  -4.1571   2.7508   0.2404
 0QB  N     N  NT    0  -0.450  -3.7080   2.6886   2.4527
 0QB  N1    N  NT    0  -0.446  -4.3905   0.0181  -0.0033
 0QB  C3    C  C     0   0.618  -3.3776  -0.6924  -0.5570
 0QB  O1    O  O     0  -0.494  -3.5500  -1.3825  -1.5522
 0QB  CA    C  CH2   0  -0.487  -4.2855   0.6075   1.3065
 0QB  CB    C  CH1   0  -0.208  -5.6936   0.1454  -0.6764
 0QB  CG2   C  CH3   0  -0.676  -5.5928   0.6782  -2.1005
 0QB  CG    C  CR6   0   0.194  -6.5367  -1.1082  -0.5257
 0QB  CD1   C  CR16  0  -0.325  -7.3541  -1.2398   0.5962
 0QB  CD2   C  CR16  0  -0.295  -6.5398  -2.1361  -1.4661
 0QB  CE1   C  CR16  0  -0.241  -8.1380  -2.3700   0.7888
 0QB  CE2   C  CR16  0  -0.243  -7.3271  -3.2648  -1.2817
 0QB  CZ    C  CR16  0  -0.270  -8.1254  -3.3900  -0.1521
 0QB  C4    C  C     0   0.585   0.4429  -0.9415   0.0451
 0QB  O2    O  O     0  -0.485   0.4556  -0.6172   1.2227
 0QB  CA1   C  CH1   0  -0.395  -0.8548  -1.0422  -0.7627
 0QB  CN    C  CH2   0  -0.596  -2.0247  -0.6117   0.1223
 0QB  CB1   C  CH2   0  -0.540  -0.7430  -0.2815  -2.1006
 0QB  CG1   C  CR5   0   0.365  -0.4265   1.1719  -1.9814
 0QB  CD21  C  CR15  0  -0.653   0.6467   1.7942  -2.5368
 0QB  SE2   S  S2    0   0.150   0.5647   3.4992  -2.2164
 0QB  CE11  C  CR5   0   0.265  -0.9196   3.2217  -1.3384
 0QB  ND1   N  N     0  -0.417  -1.2955   1.9803  -1.3055
 0QB  NZ    N  NH2   0  -0.836  -1.5718   4.2204  -0.7092
 0QB  C11   C  CH1   0   0.076   3.5902   0.1016  -0.6558
 0QB  C21   C  CH1   0  -0.107   2.9120  -1.1704  -0.1142
 0QB  C31   C  CH2   0  -0.447   3.6775  -2.4399  -0.4768
 0QB  C1'   C  CH1   0  -0.214   3.0897  -3.7404   0.0659
 0QB  C2'   C  CH2   0  -0.414   3.8836  -4.9293  -0.4784
 0QB  C3'   C  CH2   0  -0.431   3.3698  -6.2635   0.0502
 0QB  C4'   C  CH2   0  -0.429   3.3596  -6.2804   1.5745
 0QB  C5'   C  CH2   0  -0.428   2.5510  -5.1117   2.1263
 0QB  C6'   C  CH2   0  -0.426   3.0576  -3.7737   1.5944
 0QB  N2    N  NH1   0  -0.651   1.5623  -1.2430  -0.6398
 0QB  O11   O  OH1   0  -0.674   2.8536   1.2506  -0.3165
 0QB  N11   N  NT    0  -0.456   6.2578   2.1890   0.3666
 0QB  C22   C  C     0   0.598   5.6221   1.5716  -0.6440
 0QB  O21   O  O     0  -0.503   5.5775   1.9519  -1.8036
 0QB  C32   C  CH1   0  -0.464   4.9959   0.2977  -0.1071
 0QB  C41   C  CH2   0  -0.447   5.0976   0.4570   1.4066
 0QB  C5    C  CT    0   0.100   6.2628   1.4363   1.6243
 0QB  CM2   C  CH3   0  -0.663   6.0161   2.3490   2.8170
 0QB  CM3   C  CH3   0  -0.642   7.5886   0.6926   1.7903
 0QB  H11   H  HCH3  0   0.240  -2.3477   4.2947   2.2352
 0QB  H12   H  HCH3  0   0.253  -4.0198   4.6533   1.7857
 0QB  H13   H  HCH3  0   0.248  -3.5826   4.4890   3.4844
 0QB  H21   H  HCH3  0   0.263  -3.5203   2.5767   4.5176
 0QB  H22   H  HCH3  0   0.262  -4.1546   1.1183   3.7934
 0QB  H23   H  HCH3  0   0.247  -2.4281   1.4952   3.6550
 0QB  HA2   H  HCH2  0   0.301  -3.5257   0.0930   1.8906
 0QB  HA3   H  HCH2  0   0.308  -5.2167   0.4272   1.8536
 0QB  HB    H  HCH1  0   0.267  -6.2072   0.9252  -0.1109
 0QB  HG21  H  HCH3  0   0.249  -4.9571   1.5623  -2.1063
 0QB  HG22  H  HCH3  0   0.237  -5.1870  -0.0387  -2.8079
 0QB  HG23  H  HCH3  0   0.232  -6.5866   0.9683  -2.4426
 0QB  HD1   H  HCR6  0   0.248  -7.3917  -0.4422   1.3298
 0QB  HD2   H  HCR6  0   0.250  -5.9262  -2.0637  -2.3524
 0QB  HE1   H  HCR6  0   0.254  -8.7645  -2.4464   1.6683
 0QB  HE2   H  HCR6  0   0.253  -7.3161  -4.0508  -2.0260
 0QB  HZ    H  HCR6  0   0.254  -8.7383  -4.2710  -0.0110
 0QB  HA    H  HCH1  0   0.288  -0.9848  -2.0977  -1.0245
 0QB  HN2   H  HCH2  0   0.277  -1.8502   0.3960   0.4916
 0QB  HN3   H  HCH2  0   0.285  -2.0522  -1.2632   1.0014
 0QB  HB1   H  HCH2  0   0.256  -0.0032  -0.7594  -2.7449
 0QB  HB2   H  HCH2  0   0.282  -1.6891  -0.3875  -2.6304
 0QB  HD21  H  HCR5  0   0.309   1.4165   1.3772  -3.1684
 0QB  HNZ1  H  HNH2  0   0.401  -1.4387   5.1678  -1.0199
 0QB  HNZ2  H  HNH2  0   0.416  -2.5064   3.9873  -0.3975
 0QB  H121  H  HCH1  0   0.209   3.6687   0.0002  -1.7489
 0QB  H2    H  HCH1  0   0.258   2.8298  -1.0778   0.9699
 0QB  H31   H  HCH2  0   0.229   3.7521  -2.5089  -1.5693
 0QB  H32   H  HCH2  0   0.236   4.7055  -2.3488  -0.1149
 0QB  H1'   H  HCH1  0   0.210   2.0566  -3.8389  -0.2921
 0QB  H2'1  H  HCH2  0   0.224   3.8548  -4.9194  -1.5721
 0QB  H2'2  H  HCH2  0   0.204   4.9375  -4.8117  -0.1975
 0QB  H3'1  H  HCH2  0   0.207   2.3542  -6.4377  -0.3222
 0QB  H3'2  H  HCH2  0   0.224   3.9839  -7.0809  -0.3363
 0QB  H4'1  H  HCH2  0   0.225   2.9587  -7.2276   1.9436
 0QB  H4'2  H  HCH2  0   0.206   4.3901  -6.2135   1.9407
 0QB  H5'1  H  HCH2  0   0.208   1.4998  -5.2355   1.8429
 0QB  H5'2  H  HCH2  0   0.225   2.5778  -5.1126   3.2188
 0QB  H6'1  H  HCH2  0   0.204   4.0683  -3.5853   1.9786
 0QB  H6'2  H  HCH2  0   0.229   2.4268  -2.9680   1.9793
 0QB  HN22  H  HNH1  0   0.394   1.4727  -1.5539  -1.5944
 0QB  HO1   H  HOH1  0   0.473   2.0522   1.2762  -0.8537
 0QB  H321  H  HCH1  0   0.296   5.6269  -0.5262  -0.4554
 0QB  H41   H  HCH2  0   0.255   4.1788   0.8941   1.8027
 0QB  H42   H  HCH2  0   0.251   5.2661  -0.4859   1.9278
 0QB  HM11  H  HCH3  0   0.258   7.0460   3.6637  -0.8563
 0QB  HM12  H  HCH3  0   0.245   6.6377   4.2132   0.7711
 0QB  HM13  H  HCH3  0   0.240   8.0779   3.2231   0.5063
 0QB  HM21  H  HCH3  0   0.236   5.0992   2.9265   2.6896
 0QB  HM22  H  HCH3  0   0.242   5.9149   1.7503   3.7229
 0QB  HM23  H  HCH3  0   0.236   6.8403   3.0467   2.9767
 0QB  HM31  H  HCH3  0   0.234   8.4362   1.3797   1.8126
 0QB  HM32  H  HCH3  0   0.234   7.5926   0.1352   2.7278
 0QB  HM33  H  HCH3  0   0.233   7.7513  -0.0179   0.9777
 0QB  CM1   C  CH3   0  -0.533   7.0448   3.3824   0.1934

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
 0QB  C1    N     single    1.451  0.020  1.451
 0QB  C1    H11   single    0.970  0.020  1.090
 0QB  C1    H12   single    0.970  0.020  1.090
 0QB  C1    H13   single    0.970  0.020  1.090
 0QB  C2    N     single    1.452  0.020  1.452
 0QB  C2    H21   single    0.970  0.020  1.090
 0QB  C2    H22   single    0.970  0.020  1.090
 0QB  C2    H23   single    0.970  0.020  1.090
 0QB  C     O     double    1.224  0.020  1.224
 0QB  C     N     single    1.346  0.020  1.346
 0QB  N1    C3    single    1.355  0.020  1.355
 0QB  N1    CA    single    1.440  0.020  1.440
 0QB  N1    CB    single    1.472  0.020  1.472
 0QB  C3    O1    double    1.223  0.020  1.223
 0QB  CA    HA2   single    0.970  0.020  1.090
 0QB  CA    HA3   single    0.970  0.020  1.090
 0QB  CB    CG2   single    1.524  0.020  1.524
 0QB  CB    CG    single    1.518  0.020  1.518
 0QB  CB    HB    single    0.970  0.020  1.090
 0QB  CG2   HG21  single    0.970  0.020  1.090
 0QB  CG2   HG22  single    0.970  0.020  1.090
 0QB  CG2   HG23  single    0.970  0.020  1.090
 0QB  CG    CD1   aromatic  1.394  0.020  1.394
 0QB  CG    CD2   aromatic  1.393  0.020  1.393
 0QB  CD1   CE1   aromatic  1.389  0.020  1.389
 0QB  CD1   HD1   single    0.930  0.020  1.080
 0QB  CD2   CE2   aromatic  1.388  0.020  1.388
 0QB  CD2   HD2   single    0.930  0.020  1.080
 0QB  CE1   CZ    aromatic  1.388  0.020  1.388
 0QB  CE1   HE1   single    0.930  0.020  1.080
 0QB  CE2   CZ    aromatic  1.389  0.020  1.389
 0QB  CE2   HE2   single    0.930  0.020  1.080
 0QB  CZ    HZ    single    0.930  0.020  1.080
 0QB  C4    O2    double    1.222  0.020  1.222
 0QB  C4    CA1   single    1.532  0.020  1.532
 0QB  CA1   CN    single    1.529  0.020  1.529
 0QB  CA1   CB1   single    1.543  0.020  1.543
 0QB  CA1   HA    single    0.970  0.020  1.090
 0QB  CN    HN2   single    0.970  0.020  1.090
 0QB  CN    HN3   single    0.970  0.020  1.090
 0QB  CB1   CG1   single    1.492  0.020  1.492
 0QB  CB1   HB1   single    0.970  0.020  1.090
 0QB  CB1   HB2   single    0.970  0.020  1.090
 0QB  CG1   CD21  aromatic  1.359  0.020  1.359
 0QB  CG1   ND1   aromatic  1.366  0.020  1.366
 0QB  CD21  SE2   aromatic  1.737  0.020  1.737
 0QB  CD21  HD21  single    0.930  0.020  1.080
 0QB  SE2   CE11  aromatic  1.747  0.020  1.747
 0QB  CE11  ND1   aromatic  1.297  0.020  1.297
 0QB  CE11  NZ    single    1.349  0.020  1.349
 0QB  NZ    HNZ1  single    0.890  0.020  1.040
 0QB  NZ    HNZ2  single    0.890  0.020  1.040
 0QB  C11   C21   single    1.540  0.020  1.540
 0QB  C11   O11   single    1.406  0.020  1.406
 0QB  C11   H121  single    0.970  0.020  1.090
 0QB  C21   C31   single    1.526  0.020  1.526
 0QB  C21   N2    single    1.450  0.020  1.450
 0QB  C21   H2    single    0.970  0.020  1.090
 0QB  C31   C1'   single    1.527  0.020  1.527
 0QB  C31   H31   single    0.970  0.020  1.090
 0QB  C31   H32   single    0.970  0.020  1.090
 0QB  C1'   C2'   single    1.530  0.020  1.530
 0QB  C1'   C6'   single    1.529  0.020  1.529
 0QB  C1'   H1'   single    0.970  0.020  1.090
 0QB  C2'   C3'   single    1.524  0.020  1.524
 0QB  C2'   H2'1  single    0.970  0.020  1.090
 0QB  C2'   H2'2  single    0.970  0.020  1.090
 0QB  C3'   C4'   single    1.525  0.020  1.525
 0QB  C3'   H3'1  single    0.970  0.020  1.090
 0QB  C3'   H3'2  single    0.970  0.020  1.090
 0QB  C4'   C5'   single    1.525  0.020  1.525
 0QB  C4'   H4'1  single    0.970  0.020  1.090
 0QB  C4'   H4'2  single    0.970  0.020  1.090
 0QB  C5'   C6'   single    1.526  0.020  1.526
 0QB  C5'   H5'1  single    0.970  0.020  1.090
 0QB  C5'   H5'2  single    0.970  0.020  1.090
 0QB  C6'   H6'1  single    0.970  0.020  1.090
 0QB  C6'   H6'2  single    0.970  0.020  1.090
 0QB  N2    HN22  single    0.860  0.020  1.020
 0QB  O11   HO1   single    0.850  0.020  0.980
 0QB  N11   C22   single    1.344  0.020  1.344
 0QB  N11   C5    single    1.466  0.020  1.466
 0QB  N11   CM1   single    1.440  0.020  1.440
 0QB  C22   O21   double    1.221  0.020  1.221
 0QB  C22   C32   single    1.518  0.020  1.518
 0QB  C32   C41   single    1.525  0.020  1.525
 0QB  C32   H321  single    0.970  0.020  1.090
 0QB  C41   C5    single    1.538  0.020  1.538
 0QB  C41   H41   single    0.970  0.020  1.090
 0QB  C41   H42   single    0.970  0.020  1.090
 0QB  C5    CM2   single    1.522  0.020  1.522
 0QB  C5    CM3   single    1.529  0.020  1.529
 0QB  CM1   HM11  single    0.970  0.020  1.090
 0QB  CM1   HM12  single    0.970  0.020  1.090
 0QB  CM1   HM13  single    0.970  0.020  1.090
 0QB  CM2   HM21  single    0.970  0.020  1.090
 0QB  CM2   HM22  single    0.970  0.020  1.090
 0QB  CM2   HM23  single    0.970  0.020  1.090
 0QB  CM3   HM31  single    0.970  0.020  1.090
 0QB  CM3   HM32  single    0.970  0.020  1.090
 0QB  CM3   HM33  single    0.970  0.020  1.090
 0QB  C     CA    single    1.529  0.020  1.529
 0QB  C3    CN    single    1.516  0.020  1.516
 0QB  C4    N2    single    1.346  0.020  1.346
 0QB  C11   C32   single    1.522  0.020  1.522

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
 0QB  H13   C1    H12   108.25  3.000
 0QB  H13   C1    H11   108.34  3.000
 0QB  H12   C1    H11   108.50  3.000
 0QB  H13   C1    N     109.10  3.000
 0QB  H12   C1    N     110.73  3.000
 0QB  H11   C1    N     111.83  3.000
 0QB  H23   C2    H22   108.78  3.000
 0QB  H23   C2    H21   107.90  3.000
 0QB  H22   C2    H21   106.92  3.000
 0QB  H23   C2    N     112.35  3.000
 0QB  H22   C2    N     111.80  3.000
 0QB  H21   C2    N     108.88  3.000
 0QB  CA    C     N     116.36  3.000
 0QB  CA    C     O     120.68  3.000
 0QB  N     C     O     122.93  3.000
 0QB  C     N     C2    122.82  3.000
 0QB  C     N     C1    119.13  3.000
 0QB  C2    N     C1    117.20  3.000
 0QB  CB    N1    CA    116.42  3.000
 0QB  CB    N1    C3    121.33  3.000
 0QB  CA    N1    C3    122.11  3.000
 0QB  CN    C3    O1    121.35  3.000
 0QB  CN    C3    N1    117.12  3.000
 0QB  O1    C3    N1    121.52  3.000
 0QB  HA3   CA    HA2   104.35  3.000
 0QB  HA3   CA    N1    108.97  3.000
 0QB  HA2   CA    N1    110.22  3.000
 0QB  HA3   CA    C     108.26  3.000
 0QB  HA2   CA    C     111.07  3.000
 0QB  N1    CA    C     113.52  3.000
 0QB  HB    CB    CG    106.09  3.000
 0QB  HB    CB    CG2   105.39  3.000
 0QB  CG    CB    CG2   114.72  3.000
 0QB  HB    CB    N1    103.97  3.000
 0QB  CG    CB    N1    112.01  3.000
 0QB  CG2   CB    N1    113.51  3.000
 0QB  HG23  CG2   HG22  108.18  3.000
 0QB  HG23  CG2   HG21  108.33  3.000
 0QB  HG22  CG2   HG21  108.32  3.000
 0QB  HG23  CG2   CB    109.02  3.000
 0QB  HG22  CG2   CB    113.75  3.000
 0QB  HG21  CG2   CB    109.11  3.000
 0QB  CD2   CG    CD1   118.17  3.000
 0QB  CD2   CG    CB    122.92  3.000
 0QB  CD1   CG    CB    118.90  3.000
 0QB  HD1   CD1   CE1   119.02  3.000
 0QB  HD1   CD1   CG    119.69  3.000
 0QB  CE1   CD1   CG    121.28  3.000
 0QB  HD2   CD2   CE2   119.04  3.000
 0QB  HD2   CD2   CG    120.20  3.000
 0QB  CE2   CD2   CG    120.76  3.000
 0QB  HE1   CE1   CZ    120.27  3.000
 0QB  HE1   CE1   CD1   119.79  3.000
 0QB  CZ    CE1   CD1   119.93  3.000
 0QB  HE2   CE2   CZ    119.97  3.000
 0QB  HE2   CE2   CD2   119.55  3.000
 0QB  CZ    CE2   CD2   120.48  3.000
 0QB  HZ    CZ    CE2   120.32  3.000
 0QB  HZ    CZ    CE1   120.32  3.000
 0QB  CE2   CZ    CE1   119.36  3.000
 0QB  N2    C4    CA1   114.92  3.000
 0QB  N2    C4    O2    122.76  3.000
 0QB  CA1   C4    O2    122.32  3.000
 0QB  HA    CA1   CB1   106.05  3.000
 0QB  HA    CA1   CN    108.60  3.000
 0QB  CB1   CA1   CN    114.75  3.000
 0QB  HA    CA1   C4    106.85  3.000
 0QB  CB1   CA1   C4    111.31  3.000
 0QB  CN    CA1   C4    108.93  3.000
 0QB  HN3   CN    HN2   106.44  3.000
 0QB  HN3   CN    CA1   108.46  3.000
 0QB  HN2   CN    CA1   109.56  3.000
 0QB  HN3   CN    C3    107.80  3.000
 0QB  HN2   CN    C3    110.17  3.000
 0QB  CA1   CN    C3    114.11  3.000
 0QB  HB2   CB1   HB1   105.01  3.000
 0QB  HB2   CB1   CG1   108.53  3.000
 0QB  HB1   CB1   CG1   109.27  3.000
 0QB  HB2   CB1   CA1   108.10  3.000
 0QB  HB1   CB1   CA1   110.19  3.000
 0QB  CG1   CB1   CA1   115.23  3.000
 0QB  ND1   CG1   CD21  115.70  3.000
 0QB  ND1   CG1   CB1   118.76  3.000
 0QB  CD21  CG1   CB1   125.50  3.000
 0QB  HD21  CD21  SE2   121.38  3.000
 0QB  HD21  CD21  CG1   128.71  3.000
 0QB  SE2   CD21  CG1   109.68  3.000
 0QB  CE11  SE2   CD21   88.68  3.000
 0QB  NZ    CE11  ND1   123.82  3.000
 0QB  NZ    CE11  SE2   121.86  3.000
 0QB  ND1   CE11  SE2   114.26  3.000
 0QB  CE11  ND1   CG1   111.68  3.000
 0QB  HNZ2  NZ    HNZ1  115.73  3.000
 0QB  HNZ2  NZ    CE11  114.81  3.000
 0QB  HNZ1  NZ    CE11  119.30  3.000
 0QB  H121  C11   C32   107.70  3.000
 0QB  C32   C11   O11   106.95  3.000
 0QB  H121  C11   O11   110.63  3.000
 0QB  C32   C11   C21   112.73  3.000
 0QB  H121  C11   C21   107.73  3.000
 0QB  O11   C11   C21   111.06  3.000
 0QB  H2    C21   N2    107.11  3.000
 0QB  H2    C21   C31   110.15  3.000
 0QB  N2    C21   C31   109.82  3.000
 0QB  H2    C21   C11   108.21  3.000
 0QB  N2    C21   C11   108.89  3.000
 0QB  C31   C21   C11   112.50  3.000
 0QB  H32   C31   H31   105.72  3.000
 0QB  H32   C31   C1'   108.37  3.000
 0QB  H31   C31   C1'   109.06  3.000
 0QB  H32   C31   C21   108.88  3.000
 0QB  H31   C31   C21   108.84  3.000
 0QB  C1'   C31   C21   115.53  3.000
 0QB  H1'   C1'   C6'   107.71  3.000
 0QB  H1'   C1'   C2'   107.62  3.000
 0QB  C6'   C1'   C2'   110.47  3.000
 0QB  H1'   C1'   C31   108.83  3.000
 0QB  C6'   C1'   C31   112.45  3.000
 0QB  C2'   C1'   C31   109.61  3.000
 0QB  H2'2  C2'   H2'1  106.28  3.000
 0QB  H2'2  C2'   C3'   109.20  3.000
 0QB  H2'1  C2'   C3'   110.22  3.000
 0QB  H2'2  C2'   C1'   108.92  3.000
 0QB  H2'1  C2'   C1'   109.57  3.000
 0QB  C3'   C2'   C1'   112.45  3.000
 0QB  H3'2  C3'   H3'1  106.36  3.000
 0QB  H3'2  C3'   C4'   110.43  3.000
 0QB  H3'1  C3'   C4'   109.38  3.000
 0QB  H3'2  C3'   C2'   110.04  3.000
 0QB  H3'1  C3'   C2'   109.50  3.000
 0QB  C4'   C3'   C2'   111.02  3.000
 0QB  H4'2  C4'   H4'1  106.56  3.000
 0QB  H4'2  C4'   C5'   109.34  3.000
 0QB  H4'1  C4'   C5'   110.35  3.000
 0QB  H4'2  C4'   C3'   109.10  3.000
 0QB  H4'1  C4'   C3'   110.47  3.000
 0QB  C5'   C4'   C3'   110.91  3.000
 0QB  H5'2  C5'   H5'1  106.38  3.000
 0QB  H5'2  C5'   C6'   109.94  3.000
 0QB  H5'1  C5'   C6'   109.11  3.000
 0QB  H5'2  C5'   C4'   110.37  3.000
 0QB  H5'1  C5'   C4'   109.19  3.000
 0QB  C6'   C5'   C4'   111.71  3.000
 0QB  H6'2  C6'   H6'1  106.36  3.000
 0QB  H6'2  C6'   C5'   109.38  3.000
 0QB  H6'1  C6'   C5'   109.52  3.000
 0QB  H6'2  C6'   C1'   110.36  3.000
 0QB  H6'1  C6'   C1'   109.08  3.000
 0QB  C5'   C6'   C1'   111.98  3.000
 0QB  HN22  N2    C21   116.19  3.000
 0QB  HN22  N2    C4    118.49  3.000
 0QB  C21   N2    C4    125.32  3.000
 0QB  HO1   O11   C11   108.80  3.000
 0QB  CM1   N11   C5    121.80  3.000
 0QB  CM1   N11   C22   123.28  3.000
 0QB  C5    N11   C22   114.26  3.000
 0QB  C32   C22   O21   125.61  3.000
 0QB  C32   C22   N11   108.34  3.000
 0QB  O21   C22   N11   126.03  3.000
 0QB  H321  C32   C41   110.85  3.000
 0QB  H321  C32   C22   106.34  3.000
 0QB  C41   C32   C22   103.65  3.000
 0QB  H321  C32   C11   108.71  3.000
 0QB  C41   C32   C11   115.65  3.000
 0QB  C22   C32   C11   111.21  3.000
 0QB  H42   C41   H41   107.62  3.000
 0QB  H42   C41   C5    111.47  3.000
 0QB  H41   C41   C5    109.35  3.000
 0QB  H42   C41   C32   113.22  3.000
 0QB  H41   C41   C32   110.22  3.000
 0QB  C5    C41   C32   104.93  3.000
 0QB  CM3   C5    CM2   110.31  3.000
 0QB  CM3   C5    C41   111.26  3.000
 0QB  CM2   C5    C41   111.72  3.000
 0QB  CM3   C5    N11   110.23  3.000
 0QB  CM2   C5    N11   111.34  3.000
 0QB  C41   C5    N11   101.71  3.000
 0QB  HM23  CM2   HM22  107.43  3.000
 0QB  HM23  CM2   HM21  108.26  3.000
 0QB  HM22  CM2   HM21  108.03  3.000
 0QB  HM23  CM2   C5    112.06  3.000
 0QB  HM22  CM2   C5    109.68  3.000
 0QB  HM21  CM2   C5    111.23  3.000
 0QB  HM33  CM3   HM32  107.86  3.000
 0QB  HM33  CM3   HM31  108.02  3.000
 0QB  HM32  CM3   HM31  107.54  3.000
 0QB  HM33  CM3   C5    111.41  3.000
 0QB  HM32  CM3   C5    110.18  3.000
 0QB  HM31  CM3   C5    111.68  3.000
 0QB  HM13  CM1   HM12  108.22  3.000
 0QB  HM13  CM1   HM11  108.28  3.000
 0QB  HM12  CM1   HM11  108.35  3.000
 0QB  HM13  CM1   N11   111.23  3.000
 0QB  HM12  CM1   N11   111.32  3.000
 0QB  HM11  CM1   N11   109.35  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
 0QB  CONST_01  CZ    CE1   CD1   CG       0.00   0.0  0
 0QB  CONST_02  CZ    CE2   CD2   CG       0.00   0.0  0
 0QB  CONST_03  CE2   CD2   CG    CD1      0.00   0.0  0
 0QB  CONST_04  CE2   CZ    CE1   CD1      0.00   0.0  0
 0QB  CONST_05  CE1   CD1   CG    CD2      0.00   0.0  0
 0QB  CONST_06  CE1   CZ    CE2   CD2      0.00   0.0  0
 0QB  CONST_07  CE11  SE2   CD21  CG1      0.00   0.0  0
 0QB  CONST_08  SE2   CE11  ND1   CG1      0.00   0.0  0
 0QB  CONST_09  CE11  ND1   CG1   CD21     0.00   0.0  0
 0QB  CONST_10  ND1   CE11  SE2   CD21     0.00   0.0  0
 0QB  CONST_11  ND1   CG1   CD21  SE2      0.00   0.0  0
 0QB  CONST_12  C5    N11   C22   C32      0.00   0.0  0
 0QB  CONST_13  CE1   CD1   CG    CB     180.00   0.0  0
 0QB  CONST_14  CE2   CD2   CG    CB     180.00   0.0  0
 0QB  CONST_15  SE2   CD21  CG1   CB1    180.00   0.0  0
 0QB  CONST_16  CE11  ND1   CG1   CB1    180.00   0.0  0
 0QB  CONST_17  NZ    CE11  ND1   CG1    180.00   0.0  0
 0QB  CONST_18  NZ    CE11  SE2   CD21   180.00   0.0  0
 0QB  CONST_19  C5    N11   C22   O21    180.00   0.0  0
 0QB  CONST_20  CM1   N11   C22   C32    180.00   0.0  0
 0QB  CONST_21  HE1   CE1   CD1   CG     180.00   0.0  0
 0QB  CONST_22  HE2   CE2   CD2   CG     180.00   0.0  0
 0QB  CONST_23  HD2   CD2   CG    CD1    180.00   0.0  0
 0QB  CONST_24  HZ    CZ    CE1   CD1    180.00   0.0  0
 0QB  CONST_25  HD1   CD1   CG    CD2    180.00   0.0  0
 0QB  CONST_26  HD21  CD21  SE2   CE11   180.00   0.0  0
 0QB  CONST_27  CM1   N11   C22   O21      0.00   0.0  0
 0QB  CONST_29  HNZ2  NZ    CE11  SE2    180.00   0.0  0
 0QB  CONST_30  O     C     N     C1       0.00   0.0  0
 0QB  CONST_31  CA    C     N     C1     180.00   0.0  0
 0QB  CONST_32  O     C     N     C2     180.00   0.0  0
 0QB  CONST_33  CA    C     N     C2       0.00   0.0  0
 0QB  CONST_34  CA    N1    C3    O1     180.00   0.0  0
 0QB  CONST_35  CB    N1    C3    O1       0.00   0.0  0
 0QB  CONST_36  CN    C3    N1    CA       0.00   0.0  0
 0QB  CONST_37  CN    C3    N1    CB     180.00   0.0  0
 0QB  CONST_38  C21   N2    C4    O2       0.00   0.0  0
 0QB  CONST_39  C21   N2    C4    CA1    180.00   0.0  0
 0QB  CONST_40  HN22  N2    C4    O2     180.00   0.0  0
 0QB  Var_01    C4'   C3'   C2'   C1'    -55.58  30.0  1
 0QB  Var_02    C4'   C5'   C6'   C1'     54.96  30.0  1
 0QB  Var_03    C5'   C4'   C3'   C2'     55.43  30.0  1
 0QB  Var_04    C6'   C5'   C4'   C3'    -55.44  30.0  1
 0QB  Var_05    C32   C41   C5    N11     26.01  30.0  1
 0QB  Var_06    C41   C5    N11   C22    -19.63  30.0  1
 0QB  Var_07    CD21  CG1   CB1   CA1    121.95  30.0  2
 0QB  Var_08    HM21  CM2   C5    N11     54.30  30.0  3
 0QB  Var_09    HM31  CM3   C5    N11     60.39  30.0  3
 0QB  Var_10    HM11  CM1   N11   C22     -1.14  30.0  3
 0QB  Var_11    C3    N1    CA    C      102.84  30.0  1
 0QB  Var_12    N1    CA    C     O       12.45  30.0  3
 0QB  Var_13    CA1   CN    C3    N1    -161.33  30.0  3
 0QB  Var_14    H21   C2    N     C1      28.93  30.0  3
 0QB  Var_15    H11   C1    N     C2      85.15  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
 0QB  chir_01  CB   N1   CG2  CG   negativ
 0QB  chir_02  CA1  C4   CN   CB1  negativ
 0QB  chir_03  C11  O11  C21  C32  positiv
 0QB  chir_04  C21  N2   C31  C11  negativ
 0QB  chir_05  C1'  C6'  C2'  C31  positiv
 0QB  chir_06  C32  C11  C41  C22  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
 0QB  plan-1  CB1   0.020
 0QB  plan-1  CG1   0.020
 0QB  plan-1  CD21  0.020
 0QB  plan-1  SE2   0.020
 0QB  plan-1  CE11  0.020
 0QB  plan-1  ND1   0.020
 0QB  plan-1  NZ    0.020
 0QB  plan-1  HD21  0.020
 0QB  plan-2  N11   0.020
 0QB  plan-2  C22   0.020
 0QB  plan-2  O21   0.020
 0QB  plan-2  C32   0.020
 0QB  plan-2  C5    0.020
 0QB  plan-2  CM1   0.020
 0QB  plan-3  CB    0.020
 0QB  plan-3  CG    0.020
 0QB  plan-3  CD1   0.020
 0QB  plan-3  CD2   0.020
 0QB  plan-3  CE1   0.020
 0QB  plan-3  CE2   0.020
 0QB  plan-3  CZ    0.020
 0QB  plan-3  HD1   0.020
 0QB  plan-3  HD2   0.020
 0QB  plan-3  HE1   0.020
 0QB  plan-3  HE2   0.020
 0QB  plan-3  HZ    0.020
 0QB  plan-4  N1    0.020
 0QB  plan-4  C3    0.020
 0QB  plan-4  O1    0.020
 0QB  plan-4  CA    0.020
 0QB  plan-4  CB    0.020
 0QB  plan-4  CN    0.020
 0QB  plan-5  C4    0.020
 0QB  plan-5  O2    0.020
 0QB  plan-5  CA1   0.020
 0QB  plan-5  C21   0.020
 0QB  plan-5  N2    0.020
 0QB  plan-5  HN22  0.020
 0QB  plan-6  CE11  0.020
 0QB  plan-6  NZ    0.020
 0QB  plan-6  HNZ1  0.020
 0QB  plan-6  HNZ2  0.020
 0QB  plan-7  C1    0.020
 0QB  plan-7  C2    0.020
 0QB  plan-7  C     0.020
 0QB  plan-7  O     0.020
 0QB  plan-7  N     0.020
 0QB  plan-7  CA    0.020

