# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 16:38:42 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: (2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c2scc(n2)C(=O)N[C@H](C[C@@H](C)C(O)=O)Cc3ccccc3)C(C)C
#
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
 55Q  55Q  '(2R,4R)-4-{[(2-{(1R,3R)-1-(acetyloxy)-4-methyl-3-[methyl(N-{[(2S)-1-methylpiperidin-2-yl]carbonyl}-D-isoleucyl)amino]pentyl}-1,3-thiazol-4-yl)carbonyl]amino}-2-methyl-5-phenylpentanoic acid'  peptide  107  51  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_55Q
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
 55Q  N    N  NT     0  -0.416  -4.4480   3.2835  -0.4619
 55Q  CAG  C  CH3    0  -0.554  -3.3025   2.9476  -1.2860
 55Q  CA   C  CH1    0  -0.165  -4.1862   3.0375   0.9458
 55Q  C    C  C      0   0.549  -3.8954   1.5563   1.1648
 55Q  O    O  O      0  -0.482  -4.6969   0.6838   0.8624
 55Q  CB   C  CH2    0  -0.434  -5.3863   3.4165   1.8166
 55Q  CAF  C  CH2    0  -0.447  -5.8040   4.8584   1.5794
 55Q  CAA  C  CH2    0  -0.438  -6.0610   5.0728   0.0965
 55Q  CAB  C  CH2    0  -0.278  -4.8419   4.6624  -0.7099
 55Q  NAI  N  NH1    0  -0.638  -2.7267   1.2799   1.7608
 55Q  CAJ  C  CH1    0  -0.138  -2.2990  -0.0816   1.9824
 55Q  CAO  C  C      0   0.594  -2.2337  -0.7908   0.6147
 55Q  OAT  O  O      0  -0.464  -1.7499  -0.1801  -0.3236
 55Q  CAK  C  CH1    0  -0.270  -0.9373  -0.0701   2.7143
 55Q  CAL  C  CH2    0  -0.442  -0.6072  -1.4173   3.3632
 55Q  CAN  C  CH3    0  -0.695   0.2280   0.4198   1.8566
 55Q  CAM  C  CH3    0  -0.673  -1.4549  -1.7368   4.5876
 55Q  NAP  N  NT     0  -0.478  -2.6712  -2.0675   0.5134
 55Q  CAU  C  CH3    0  -0.571  -3.3921  -2.7139   1.6021
 55Q  CAQ  C  CH1    0  -0.089  -2.5882  -2.8091  -0.7574
 55Q  CAV  C  CH1    0  -0.203  -3.7246  -2.5157  -1.7604
 55Q  CAX  C  CH3    0  -0.672  -5.0961  -2.7020  -1.1175
 55Q  CAW  C  CH3    0  -0.670  -3.6655  -1.1712  -2.4783
 55Q  CAR  C  CH2    0  -0.482  -1.2092  -2.7591  -1.4186
 55Q  CAS  C  CH1    0  -0.038  -0.0752  -3.1602  -0.4857
 55Q  OAZ  O  O2     0  -0.464  -0.1659  -4.5651  -0.2628
 55Q  CBB  C  C      0   0.564   0.5028  -5.0778   0.7798
 55Q  OBA  O  O      0  -0.429   1.1995  -4.4105   1.4979
 55Q  CBC  C  CH3    0  -0.770   0.2541  -6.5470   0.9161
 55Q  CAY  C  CR5    0   0.047   1.2488  -2.7947  -1.0746
 55Q  NBG  N  N      0  -0.401   1.8079  -1.6529  -0.8749
 55Q  CBF  C  CR5    0   0.240   2.9347  -1.5022  -1.6284
 55Q  CBH  C  C      0   0.518   3.6891  -0.2209  -1.5890
 55Q  OBK  O  O      0  -0.485   4.6342  -0.0236  -2.3404
 55Q  CBE  C  CR15   0  -0.527   3.2512  -2.5677  -2.4114
 55Q  SBD  S  S2     0   0.268   2.0829  -3.7997  -2.2084
 55Q  NBI  N  NH1    0  -0.643   3.2219   0.6452  -0.6804
 55Q  CBJ  C  CH1    0  -0.087   3.6013   2.0388  -0.5835
 55Q  CBL  C  CH2    0  -0.393   4.2164   2.3676   0.7768
 55Q  CBT  C  CH1    0  -0.366   5.4581   1.5671   1.1487
 55Q  CBX  C  CH3    0  -0.673   6.6171   1.8044   0.1781
 55Q  CBU  C  C      0   0.426   5.9361   1.8441   2.5932
 55Q  OBW  O  OC    -1  -0.628   6.8141   1.0716   3.0333
 55Q  OBV  O  O      0  -0.605   5.4368   2.8095   3.2054
 55Q  CBM  C  CH2    0  -0.534   2.3677   2.9240  -0.8327
 55Q  CBN  C  CR6    0   0.169   1.6422   2.5810  -2.1024
 55Q  CBO  C  CR16   0  -0.304   2.1195   3.0208  -3.3356
 55Q  CBP  C  CR16   0  -0.243   1.4749   2.6710  -4.5141
 55Q  CBQ  C  CR16   0  -0.279   0.3387   1.8711  -4.4770
 55Q  CBR  C  CR16   0  -0.249  -0.1444   1.4264  -3.2540
 55Q  CBS  C  CR16   0  -0.332   0.5036   1.7796  -2.0779
 55Q  H13  H  HCH1   0   0.210  -3.3161   3.6308   1.2894
 55Q  H11  H  HCH2   0   0.227  -6.2184   2.7476   1.5823
 55Q  H12  H  HCH2   0   0.242  -5.1271   3.2530   2.8655
 55Q  H10  H  HCH2   0   0.237  -6.6900   5.0983   2.1708
 55Q  H9   H  HCH2   0   0.215  -5.0083   5.5322   1.9142
 55Q  H7   H  HCH2   0   0.218  -6.9261   4.4833  -0.2214
 55Q  H8   H  HCH2   0   0.234  -6.2921   6.1192  -0.1139
 55Q  H5   H  HCH2   0   0.185  -4.0138   5.3604  -0.4876
 55Q  H6   H  HCH2   0   0.236  -5.0506   4.7642  -1.7779
 55Q  H1   H  HCH3   0   0.191  -2.4110   3.5472  -1.0433
 55Q  H2   H  HCH3   0   0.272  -3.0264   1.8980  -1.1879
 55Q  H3   H  HCH3   0   0.230  -3.5434   3.1278  -2.3348
 55Q  H14  H  HNH1   0   0.400  -2.0511   2.0194   1.8689
 55Q  H15  H  HCH1   0   0.273  -3.0280  -0.5557   2.6410
 55Q  H16  H  HCH1   0   0.247  -1.0613   0.6498   3.5328
 55Q  H20  H  HCH2   0   0.220  -0.6723  -2.2244   2.6266
 55Q  H21  H  HCH2   0   0.242   0.4423  -1.3952   3.6674
 55Q  H17  H  HCH3   0   0.231   0.0301   1.3867   1.3913
 55Q  H18  H  HCH3   0   0.235   1.1092   0.5340   2.4894
 55Q  H19  H  HCH3   0   0.242   0.4782  -0.2831   1.0617
 55Q  H22  H  HCH3   0   0.219  -2.5237  -1.7553   4.3692
 55Q  H23  H  HCH3   0   0.237  -1.1934  -2.7107   5.0021
 55Q  H24  H  HCH3   0   0.232  -1.2981  -0.9902   5.3678
 55Q  H25  H  HCH3   0   0.252  -4.2840  -2.1567   1.8879
 55Q  H26  H  HCH3   0   0.267  -3.7153  -3.6984   1.2790
 55Q  H27  H  HCH3   0   0.259  -2.7690  -2.8611   2.4826
 55Q  H28  H  HCH1   0   0.256  -2.7411  -3.8513  -0.4657
 55Q  H29  H  HCH1   0   0.219  -3.6131  -3.2968  -2.5223
 55Q  H30  H  HCH3   0   0.233  -5.8815  -2.6154  -1.8698
 55Q  H31  H  HCH3   0   0.223  -5.1990  -3.6825  -0.6491
 55Q  H32  H  HCH3   0   0.231  -5.2834  -1.9392  -0.3598
 55Q  H33  H  HCH3   0   0.228  -2.7042  -0.9987  -2.9619
 55Q  H34  H  HCH3   0   0.217  -4.4306  -1.1431  -3.2570
 55Q  H35  H  HCH3   0   0.237  -3.8501  -0.3416  -1.7979
 55Q  H36  H  HCH2   0   0.254  -1.2217  -3.4395  -2.2753
 55Q  H37  H  HCH2   0   0.292  -0.9884  -1.7670  -1.8017
 55Q  H38  H  HCH1   0   0.281  -0.1547  -2.6175   0.4591
 55Q  H39  H  HCH3   0   0.275   0.4912  -7.0675  -0.0117
 55Q  H40  H  HCH3   0   0.267   0.8541  -6.9581   1.7225
 55Q  H41  H  HCH3   0   0.278  -0.7998  -6.7297   1.1296
 55Q  H42  H  HCR5   0   0.317   4.0918  -2.6869  -3.0762
 55Q  H43  H  HNH1   0   0.410   2.4138   0.3413  -0.1551
 55Q  H44  H  HCH1   0   0.254   4.3253   2.2256  -1.3783
 55Q  H45  H  HCH2   0   0.216   4.4492   3.4361   0.7858
 55Q  H46  H  HCH2   0   0.210   3.4469   2.2242   1.5431
 55Q  H47  H  HCH1   0   0.211   5.2072   0.5008   1.1005
 55Q  H48  H  HCH3   0   0.224   7.5015   1.2519   0.4949
 55Q  H49  H  HCH3   0   0.226   6.3746   1.4795  -0.8336
 55Q  H50  H  HCH3   0   0.208   6.8839   2.8636   0.1341
 55Q  H52  H  HCH2   0   0.241   1.6872   2.8309   0.0197
 55Q  H53  H  HCH2   0   0.257   2.7012   3.9645  -0.8487
 55Q  H54  H  HCR6   0   0.241   3.0029   3.6486  -3.3739
 55Q  H55  H  HCR6   0   0.249   1.8580   3.0240  -5.4632
 55Q  H56  H  HCR6   0   0.247  -0.1655   1.6002  -5.3960
 55Q  H57  H  HCR6   0   0.255  -1.0263   0.8000  -3.2059
 55Q  H58  H  HCR6   0   0.267   0.1064   1.4211  -1.1362

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
 55Q  CAM  CAL  single    1.523  0.020  1.523
 55Q  CBL  CBT  single    1.523  0.020  1.523
 55Q  CBL  CBJ  single    1.529  0.020  1.529
 55Q  CBX  CBT  single    1.530  0.020  1.530
 55Q  CBM  CBJ  single    1.539  0.020  1.539
 55Q  CBM  CBN  single    1.502  0.020  1.502
 55Q  CBO  CBN  aromatic  1.394  0.020  1.394
 55Q  CBO  CBP  aromatic  1.388  0.020  1.388
 55Q  CBE  SBD  aromatic  1.710  0.020  1.710
 55Q  CBE  CBF  aromatic  1.360  0.020  1.360
 55Q  SBD  CAY  aromatic  1.730  0.020  1.730
 55Q  CBT  CBU  single    1.547  0.020  1.547
 55Q  OBA  CBB  double    1.203  0.020  1.203
 55Q  NBI  CBJ  single    1.448  0.020  1.448
 55Q  NBI  CBH  single    1.339  0.020  1.339
 55Q  CAL  CAK  single    1.531  0.020  1.531
 55Q  CAN  CAK  single    1.528  0.020  1.528
 55Q  CBN  CBS  aromatic  1.393  0.020  1.393
 55Q  CBP  CBQ  aromatic  1.390  0.020  1.390
 55Q  CAK  CAJ  single    1.546  0.020  1.546
 55Q  CBF  CBH  single    1.487  0.020  1.487
 55Q  CBF  NBG  aromatic  1.364  0.020  1.364
 55Q  CBB  CBC  single    1.496  0.020  1.496
 55Q  CBB  OAZ  single    1.341  0.020  1.341
 55Q  CBH  OBK  double    1.223  0.020  1.223
 55Q  CAY  NBG  aromatic  1.287  0.020  1.287
 55Q  CAY  CAS  single    1.495  0.020  1.495
 55Q  CBU  OBV  deloc     1.247  0.020  1.247
 55Q  CBU  OBW  deloc     1.250  0.020  1.250
 55Q  CBS  CBR  aromatic  1.389  0.020  1.389
 55Q  CBQ  CBR  aromatic  1.388  0.020  1.388
 55Q  CAS  OAZ  single    1.425  0.020  1.425
 55Q  CAS  CAR  single    1.522  0.020  1.522
 55Q  CAJ  NAI  single    1.444  0.020  1.444
 55Q  CAJ  CAO  single    1.542  0.020  1.542
 55Q  NAI  C    single    1.341  0.020  1.341
 55Q  CAU  NAP  single    1.457  0.020  1.457
 55Q  CAO  NAP  single    1.353  0.020  1.353
 55Q  CAO  OAT  double    1.220  0.020  1.220
 55Q  CB   CAF  single    1.520  0.020  1.520
 55Q  CB   CA   single    1.521  0.033  1.521
 55Q  O    C    double    1.231  0.020  1.231
 55Q  C    CA   single    1.525  0.021  1.525
 55Q  NAP  CAQ  single    1.474  0.020  1.474
 55Q  CAR  CAQ  single    1.530  0.020  1.530
 55Q  CAF  CAA  single    1.520  0.020  1.520
 55Q  CA   N    single    1.458  0.019  1.458
 55Q  CAQ  CAV  single    1.544  0.020  1.544
 55Q  CAA  CAB  single    1.518  0.020  1.518
 55Q  N    CAB  single    1.455  0.020  1.455
 55Q  N    CAG  single    1.451  0.020  1.451
 55Q  CAV  CAX  single    1.526  0.020  1.526
 55Q  CAV  CAW  single    1.525  0.020  1.525
 55Q  CAG  H1   single    0.970  0.020  1.090
 55Q  CAG  H2   single    0.970  0.020  1.090
 55Q  CAG  H3   single    0.970  0.020  1.090
 55Q  CAB  H5   single    0.970  0.020  1.090
 55Q  CAB  H6   single    0.970  0.020  1.090
 55Q  CAA  H7   single    0.970  0.020  1.090
 55Q  CAA  H8   single    0.970  0.020  1.090
 55Q  CAF  H9   single    0.970  0.020  1.090
 55Q  CAF  H10  single    0.970  0.020  1.090
 55Q  CB   H11  single    0.970  0.020  1.090
 55Q  CB   H12  single    0.970  0.020  1.090
 55Q  CA   H13  single    0.970  0.020  1.090
 55Q  NAI  H14  single    0.860  0.020  1.020
 55Q  CAJ  H15  single    0.970  0.020  1.090
 55Q  CAK  H16  single    0.970  0.020  1.090
 55Q  CAN  H17  single    0.970  0.020  1.090
 55Q  CAN  H18  single    0.970  0.020  1.090
 55Q  CAN  H19  single    0.970  0.020  1.090
 55Q  CAL  H20  single    0.970  0.020  1.090
 55Q  CAL  H21  single    0.970  0.020  1.090
 55Q  CAM  H22  single    0.970  0.020  1.090
 55Q  CAM  H23  single    0.970  0.020  1.090
 55Q  CAM  H24  single    0.970  0.020  1.090
 55Q  CAU  H25  single    0.970  0.020  1.090
 55Q  CAU  H26  single    0.970  0.020  1.090
 55Q  CAU  H27  single    0.970  0.020  1.090
 55Q  CAQ  H28  single    0.970  0.020  1.090
 55Q  CAV  H29  single    0.970  0.020  1.090
 55Q  CAX  H30  single    0.970  0.020  1.090
 55Q  CAX  H31  single    0.970  0.020  1.090
 55Q  CAX  H32  single    0.970  0.020  1.090
 55Q  CAW  H33  single    0.970  0.020  1.090
 55Q  CAW  H34  single    0.970  0.020  1.090
 55Q  CAW  H35  single    0.970  0.020  1.090
 55Q  CAR  H36  single    0.970  0.020  1.090
 55Q  CAR  H37  single    0.970  0.020  1.090
 55Q  CAS  H38  single    0.970  0.020  1.090
 55Q  CBC  H39  single    0.970  0.020  1.090
 55Q  CBC  H40  single    0.970  0.020  1.090
 55Q  CBC  H41  single    0.970  0.020  1.090
 55Q  CBE  H42  single    0.930  0.020  1.080
 55Q  NBI  H43  single    0.860  0.020  1.020
 55Q  CBJ  H44  single    0.970  0.020  1.090
 55Q  CBL  H45  single    0.970  0.020  1.090
 55Q  CBL  H46  single    0.970  0.020  1.090
 55Q  CBT  H47  single    0.970  0.020  1.090
 55Q  CBX  H48  single    0.970  0.020  1.090
 55Q  CBX  H49  single    0.970  0.020  1.090
 55Q  CBX  H50  single    0.970  0.020  1.090
 55Q  CBM  H52  single    0.970  0.020  1.090
 55Q  CBM  H53  single    0.970  0.020  1.090
 55Q  CBO  H54  single    0.930  0.020  1.080
 55Q  CBP  H55  single    0.930  0.020  1.080
 55Q  CBQ  H56  single    0.930  0.020  1.080
 55Q  CBR  H57  single    0.930  0.020  1.080
 55Q  CBS  H58  single    0.930  0.020  1.080

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
 55Q  CAB  N    CA   111.98  3.000
 55Q  CAB  N    CAG  109.65  3.000
 55Q  CA   N    CAG  111.65  3.000
 55Q  H3   CAG  H2   107.55  3.000
 55Q  H3   CAG  H1   107.49  3.000
 55Q  H2   CAG  H1   107.42  3.000
 55Q  H3   CAG  N    109.48  3.000
 55Q  H2   CAG  N    111.84  3.000
 55Q  H1   CAG  N    112.83  3.000
 55Q  H13  CA   CB   107.87  3.000
 55Q  H13  CA   C    109.02  3.000
 55Q  CB   CA   C    110.50  1.500
 55Q  H13  CA   N    110.57  3.000
 55Q  C    CA   N    111.00  2.800
 55Q  CB   CA   N    110.40  1.500
 55Q  NAI  C    O    122.29  3.000
 55Q  O    C    CA   120.80  1.700
 55Q  NAI  C    CA   115.48  3.000
 55Q  H12  CB   H11  107.14  3.000
 55Q  H12  CB   CAF  110.91  3.000
 55Q  H11  CB   CAF  109.75  3.000
 55Q  H12  CB   CA   108.85  3.000
 55Q  H11  CB   CA   108.88  3.000
 55Q  CAF  CB   CA   111.20  3.000
 55Q  H9   CAF  H10  106.79  3.000
 55Q  H10  CAF  CAA  111.11  3.000
 55Q  H9   CAF  CAA  109.53  3.000
 55Q  H10  CAF  CB   110.30  3.000
 55Q  H9   CAF  CB   109.65  3.000
 55Q  CAA  CAF  CB   109.42  3.000
 55Q  H8   CAA  H7   107.04  3.000
 55Q  H8   CAA  CAB  109.07  3.000
 55Q  H7   CAA  CAB  109.57  3.000
 55Q  H8   CAA  CAF  111.03  3.000
 55Q  H7   CAA  CAF  109.94  3.000
 55Q  CAB  CAA  CAF  110.14  3.000
 55Q  H6   CAB  H5   106.30  3.000
 55Q  H6   CAB  CAA  109.91  3.000
 55Q  H5   CAB  CAA  108.90  3.000
 55Q  H6   CAB  N    107.84  3.000
 55Q  H5   CAB  N    111.17  3.000
 55Q  CAA  CAB  N    112.52  3.000
 55Q  H14  NAI  CAJ  118.49  3.000
 55Q  H14  NAI  C    118.74  3.000
 55Q  CAJ  NAI  C    121.38  3.000
 55Q  H15  CAJ  CAK  107.82  3.000
 55Q  H15  CAJ  CAO  111.34  3.000
 55Q  CAK  CAJ  CAO  112.71  3.000
 55Q  H15  CAJ  NAI  107.73  3.000
 55Q  CAO  CAJ  NAI  108.06  3.000
 55Q  CAK  CAJ  NAI  109.05  3.000
 55Q  NAP  CAO  OAT  122.89  3.000
 55Q  OAT  CAO  CAJ  117.96  3.000
 55Q  NAP  CAO  CAJ  119.11  3.000
 55Q  H16  CAK  CAN  107.14  3.000
 55Q  H16  CAK  CAL  106.59  3.000
 55Q  CAN  CAK  CAL  110.83  3.000
 55Q  H16  CAK  CAJ  104.98  3.000
 55Q  CAN  CAK  CAJ  114.11  3.000
 55Q  CAL  CAK  CAJ  112.58  3.000
 55Q  H21  CAL  H20  105.03  3.000
 55Q  H21  CAL  CAM  108.36  3.000
 55Q  H20  CAL  CAM  110.68  3.000
 55Q  H21  CAL  CAK  107.88  3.000
 55Q  H20  CAL  CAK  110.53  3.000
 55Q  CAM  CAL  CAK  113.91  3.000
 55Q  H19  CAN  H18  107.77  3.000
 55Q  H19  CAN  H17  107.58  3.000
 55Q  H18  CAN  H17  107.53  3.000
 55Q  H19  CAN  CAK  112.19  3.000
 55Q  H18  CAN  CAK  108.91  3.000
 55Q  H17  CAN  CAK  112.66  3.000
 55Q  H24  CAM  H23  107.76  3.000
 55Q  H24  CAM  H22  107.19  3.000
 55Q  H23  CAM  H22  107.21  3.000
 55Q  H24  CAM  CAL  110.56  3.000
 55Q  H23  CAM  CAL  111.07  3.000
 55Q  H22  CAM  CAL  112.82  3.000
 55Q  CAQ  NAP  CAU  116.68  3.000
 55Q  CAQ  NAP  CAO  121.40  3.000
 55Q  CAU  NAP  CAO  121.50  3.000
 55Q  H27  CAU  H26  106.77  3.000
 55Q  H27  CAU  H25  109.00  3.000
 55Q  H26  CAU  H25  107.34  3.000
 55Q  H27  CAU  NAP  112.40  3.000
 55Q  H26  CAU  NAP  109.10  3.000
 55Q  H25  CAU  NAP  111.97  3.000
 55Q  H28  CAQ  CAR  105.82  3.000
 55Q  H28  CAQ  CAV  104.57  3.000
 55Q  CAR  CAQ  CAV  112.11  3.000
 55Q  H28  CAQ  NAP  103.99  3.000
 55Q  CAV  CAQ  NAP  115.03  3.000
 55Q  CAR  CAQ  NAP  114.01  3.000
 55Q  H29  CAV  CAW  107.27  3.000
 55Q  H29  CAV  CAX  107.28  3.000
 55Q  CAW  CAV  CAX  109.92  3.000
 55Q  H29  CAV  CAQ  103.95  3.000
 55Q  CAW  CAV  CAQ  116.41  3.000
 55Q  CAX  CAV  CAQ  111.38  3.000
 55Q  H32  CAX  H31  108.29  3.000
 55Q  H32  CAX  H30  107.44  3.000
 55Q  H31  CAX  H30  107.43  3.000
 55Q  H32  CAX  CAV  111.18  3.000
 55Q  H31  CAX  CAV  112.04  3.000
 55Q  H30  CAX  CAV  110.29  3.000
 55Q  H35  CAW  H34  107.89  3.000
 55Q  H35  CAW  H33  107.84  3.000
 55Q  H34  CAW  H33  107.32  3.000
 55Q  H35  CAW  CAV  111.77  3.000
 55Q  H34  CAW  CAV  109.33  3.000
 55Q  H33  CAW  CAV  112.49  3.000
 55Q  H37  CAR  H36  107.12  3.000
 55Q  H37  CAR  CAS  107.78  3.000
 55Q  H36  CAR  CAS  108.94  3.000
 55Q  H37  CAR  CAQ  111.43  3.000
 55Q  H36  CAR  CAQ  107.92  3.000
 55Q  CAS  CAR  CAQ  113.45  3.000
 55Q  H38  CAS  CAY  106.49  3.000
 55Q  H38  CAS  OAZ  110.47  3.000
 55Q  CAY  CAS  OAZ  111.04  3.000
 55Q  H38  CAS  CAR  110.17  3.000
 55Q  OAZ  CAS  CAR  107.95  3.000
 55Q  CAY  CAS  CAR  110.73  3.000
 55Q  CBB  OAZ  CAS  117.83  3.000
 55Q  CBC  CBB  OBA  125.93  3.000
 55Q  CBC  CBB  OAZ  111.31  3.000
 55Q  OBA  CBB  OAZ  122.76  3.000
 55Q  H41  CBC  H40  108.97  3.000
 55Q  H41  CBC  H39  107.27  3.000
 55Q  H40  CBC  H39  109.33  3.000
 55Q  H41  CBC  CBB  110.06  3.000
 55Q  H40  CBC  CBB  110.34  3.000
 55Q  H39  CBC  CBB  110.81  3.000
 55Q  SBD  CAY  NBG  114.07  3.000
 55Q  NBG  CAY  CAS  122.73  3.000
 55Q  SBD  CAY  CAS  122.92  3.000
 55Q  CBF  NBG  CAY  111.79  3.000
 55Q  CBE  CBF  CBH  124.91  3.000
 55Q  CBH  CBF  NBG  119.97  3.000
 55Q  CBE  CBF  NBG  115.08  3.000
 55Q  NBI  CBH  OBK  125.58  3.000
 55Q  OBK  CBH  CBF  120.96  3.000
 55Q  NBI  CBH  CBF  113.46  3.000
 55Q  H42  CBE  SBD  121.75  3.000
 55Q  H42  CBE  CBF  128.54  3.000
 55Q  SBD  CBE  CBF  109.71  3.000
 55Q  CBE  SBD  CAY   89.35  3.000
 55Q  H43  NBI  CBJ  117.66  3.000
 55Q  H43  NBI  CBH  115.92  3.000
 55Q  CBJ  NBI  CBH  125.21  3.000
 55Q  H44  CBJ  CBM  108.39  3.000
 55Q  H44  CBJ  CBL  110.14  3.000
 55Q  CBM  CBJ  CBL  110.06  3.000
 55Q  H44  CBJ  NBI  106.85  3.000
 55Q  CBM  CBJ  NBI  109.45  3.000
 55Q  CBL  CBJ  NBI  111.84  3.000
 55Q  H46  CBL  H45  105.77  3.000
 55Q  H46  CBL  CBT  109.45  3.000
 55Q  H45  CBL  CBT  109.74  3.000
 55Q  H46  CBL  CBJ  108.16  3.000
 55Q  H45  CBL  CBJ  107.65  3.000
 55Q  CBT  CBL  CBJ  115.60  3.000
 55Q  H47  CBT  CBU  106.62  3.000
 55Q  H47  CBT  CBX  107.22  3.000
 55Q  CBU  CBT  CBX  109.30  3.000
 55Q  H47  CBT  CBL  108.29  3.000
 55Q  CBU  CBT  CBL  112.70  3.000
 55Q  CBX  CBT  CBL  112.40  3.000
 55Q  H50  CBX  H49  107.80  3.000
 55Q  H50  CBX  H48  107.75  3.000
 55Q  H49  CBX  H48  107.42  3.000
 55Q  H50  CBX  CBT  111.14  3.000
 55Q  H49  CBX  CBT  111.96  3.000
 55Q  H48  CBX  CBT  110.59  3.000
 55Q  OBV  CBU  OBW  125.93  3.000
 55Q  OBW  CBU  CBT  115.81  3.000
 55Q  OBV  CBU  CBT  118.25  3.000
 55Q  H53  CBM  H52  106.39  3.000
 55Q  H53  CBM  CBN  110.64  3.000
 55Q  H52  CBM  CBN  109.79  3.000
 55Q  H53  CBM  CBJ  107.79  3.000
 55Q  H52  CBM  CBJ  108.87  3.000
 55Q  CBN  CBM  CBJ  113.13  3.000
 55Q  CBS  CBN  CBO  118.50  3.000
 55Q  CBS  CBN  CBM  120.76  3.000
 55Q  CBO  CBN  CBM  120.70  3.000
 55Q  H54  CBO  CBP  119.62  3.000
 55Q  H54  CBO  CBN  119.54  3.000
 55Q  CBP  CBO  CBN  120.84  3.000
 55Q  H55  CBP  CBQ  120.02  3.000
 55Q  H55  CBP  CBO  119.85  3.000
 55Q  CBQ  CBP  CBO  120.13  3.000
 55Q  H56  CBQ  CBR  120.37  3.000
 55Q  H56  CBQ  CBP  120.13  3.000
 55Q  CBR  CBQ  CBP  119.50  3.000
 55Q  H57  CBR  CBS  119.32  3.000
 55Q  H57  CBR  CBQ  120.53  3.000
 55Q  CBS  CBR  CBQ  120.15  3.000
 55Q  H58  CBS  CBR  118.76  3.000
 55Q  H58  CBS  CBN  120.37  3.000
 55Q  CBR  CBS  CBN  120.87  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
 55Q  CONST_01  CBF  CBE  SBD  CAY     0.00   0.0  0
 55Q  CONST_02  CBE  CBF  NBG  CAY     0.00   0.0  0
 55Q  CONST_03  SBD  CBE  CBF  NBG     0.00   0.0  0
 55Q  CONST_04  CBE  SBD  CAY  NBG     0.00   0.0  0
 55Q  CONST_05  SBD  CAY  NBG  CBF     0.00   0.0  0
 55Q  CONST_06  CBQ  CBP  CBO  CBN     0.00   0.0  0
 55Q  CONST_07  CBQ  CBR  CBS  CBN     0.00   0.0  0
 55Q  CONST_08  CBR  CBS  CBN  CBO     0.00   0.0  0
 55Q  CONST_09  CBR  CBQ  CBP  CBO     0.00   0.0  0
 55Q  CONST_10  CBS  CBN  CBO  CBP     0.00   0.0  0
 55Q  CONST_11  CBS  CBR  CBQ  CBP     0.00   0.0  0
 55Q  CONST_12  CBE  SBD  CAY  CAS   180.00   0.0  0
 55Q  CONST_13  CBF  NBG  CAY  CAS   180.00   0.0  0
 55Q  CONST_14  CBH  CBF  NBG  CAY   180.00   0.0  0
 55Q  CONST_15  SBD  CBE  CBF  CBH   180.00   0.0  0
 55Q  CONST_16  CBP  CBO  CBN  CBM   180.00   0.0  0
 55Q  CONST_17  CBR  CBS  CBN  CBM   180.00   0.0  0
 55Q  CONST_18  H42  CBE  SBD  CAY   180.00   0.0  0
 55Q  CONST_19  H55  CBP  CBO  CBN   180.00   0.0  0
 55Q  CONST_20  H57  CBR  CBS  CBN   180.00   0.0  0
 55Q  CONST_21  H58  CBS  CBN  CBO   180.00   0.0  0
 55Q  CONST_22  H56  CBQ  CBP  CBO   180.00   0.0  0
 55Q  CONST_23  H54  CBO  CBP  CBQ   180.00   0.0  0
 55Q  CONST_24  CAJ  NAI  C    CA    180.00   0.0  0
 55Q  CONST_25  CBJ  NBI  CBH  CBF   180.00   0.0  0
 55Q  CONST_26  H14  NAI  C    CA      0.00   0.0  0
 55Q  CONST_27  H43  NBI  CBH  CBF     0.00   0.0  0
 55Q  CONST_28  CAJ  NAI  C    O       0.00   0.0  0
 55Q  CONST_29  CAU  NAP  CAO  CAJ     0.00   0.0  0
 55Q  CONST_30  CAQ  NAP  CAO  CAJ   180.00   0.0  0
 55Q  CONST_31  CAU  NAP  CAO  OAT   180.00   0.0  0
 55Q  CONST_32  CAQ  NAP  CAO  OAT     0.00   0.0  0
 55Q  CONST_33  CBJ  NBI  CBH  OBK     0.00   0.0  0
 55Q  Var_01    CAF  CAA  CAB  N      56.60  30.0  1
 55Q  Var_02    CAA  CAF  CB   CA     54.72  30.0  1
 55Q  Var_03    CAA  CAB  N    CA    -56.92  30.0  1
 55Q  Var_04    CAB  CAA  CAF  CB    -54.93  30.0  1
 55Q  Var_05    NBI  CBH  CBF  NBG     5.95  30.0  2
 55Q  Var_06    CBO  CBN  CBM  CBJ   -79.05  30.0  2
 55Q  Var_07    H1   CAG  N    CA    -61.38  30.0  3
 55Q  Var_08    OBA  CBB  OAZ  CAS    -2.36  30.0  1
 55Q  Var_09    H25  CAU  NAP  CAO    56.81  30.0  3
 55Q  Var_10    H22  CAM  CAL  CAK    58.67  30.0  3
 55Q  Var_11    H30  CAX  CAV  CAQ  -172.81  30.0  3
 55Q  Var_12    H33  CAW  CAV  CAQ    52.73  30.0  3
 55Q  Var_13    H39  CBC  CBB  OAZ    54.96  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
 55Q  chir_01  CA   CB   C    N    negativ
 55Q  chir_02  CAJ  NAI  CAK  CAO  positiv
 55Q  chir_03  CAK  CAJ  CAN  CAL  positiv
 55Q  chir_04  CAQ  NAP  CAV  CAR  negativ
 55Q  chir_05  CAS  OAZ  CAY  CAR  negativ
 55Q  chir_06  CBJ  NBI  CBL  CBM  positiv
 55Q  chir_07  CBT  CBU  CBX  CBL  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
 55Q  plan-1  CAS  0.020
 55Q  plan-1  CAY  0.020
 55Q  plan-1  NBG  0.020
 55Q  plan-1  CBF  0.020
 55Q  plan-1  CBH  0.020
 55Q  plan-1  CBE  0.020
 55Q  plan-1  SBD  0.020
 55Q  plan-1  H42  0.020
 55Q  plan-2  OAZ  0.020
 55Q  plan-2  CBB  0.020
 55Q  plan-2  OBA  0.020
 55Q  plan-2  CBC  0.020
 55Q  plan-3  CBM  0.020
 55Q  plan-3  CBN  0.020
 55Q  plan-3  CBO  0.020
 55Q  plan-3  CBP  0.020
 55Q  plan-3  CBQ  0.020
 55Q  plan-3  CBR  0.020
 55Q  plan-3  CBS  0.020
 55Q  plan-3  H54  0.020
 55Q  plan-3  H55  0.020
 55Q  plan-3  H56  0.020
 55Q  plan-3  H57  0.020
 55Q  plan-3  H58  0.020
 55Q  plan-4  CAJ  0.020
 55Q  plan-4  CAO  0.020
 55Q  plan-4  OAT  0.020
 55Q  plan-4  NAP  0.020
 55Q  plan-4  CAU  0.020
 55Q  plan-4  CAQ  0.020
 55Q  plan-5  CBF  0.020
 55Q  plan-5  CBH  0.020
 55Q  plan-5  OBK  0.020
 55Q  plan-5  NBI  0.020
 55Q  plan-5  CBJ  0.020
 55Q  plan-5  H43  0.020
 55Q  plan-6  CA   0.020
 55Q  plan-6  C    0.020
 55Q  plan-6  O    0.020
 55Q  plan-6  NAI  0.020
 55Q  plan-6  CAJ  0.020
 55Q  plan-6  H14  0.020
 55Q  plan-7  CBT  0.020
 55Q  plan-7  CBU  0.020
 55Q  plan-7  OBW  0.020
 55Q  plan-7  OBV  0.020

