91E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAX | CAP | doub | 1.22Å | 1.23Å | |
| CAT | NAU | sing | 1.47Å | 1.47Å | |
| CAT | CAS | sing | 1.53Å | 1.53Å | |
| CAR | CAS | sing | 1.53Å | 1.53Å | |
| CAR | NAQ | sing | 1.46Å | 1.47Å | |
| CAS | CAW | sing | 1.53Å | 1.53Å | |
| CAS | CAV | sing | 1.53Å | 1.53Å | |
| CAP | NAQ | sing | 1.35Å | 1.34Å | |
| CAP | CAO | sing | 1.48Å | 1.39Å | |
| CAY | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAY | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| NAJ | CAK | sing | 1.40Å | 1.35Å | |
| NAJ | CAI | sing | 1.38Å | 1.35Å | |
| CAK | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| NAH | CAI | doub | 1.30Å | 1.35Å | Aromatic |
| NAH | CAG | sing | 1.31Å | 1.36Å | Aromatic |
| CAI | SAZ | sing | 1.71Å | 1.70Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAF | doub | 1.37Å | 1.35Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| SAZ | CAF | sing | 1.76Å | 1.67Å | Aromatic |
| CAF | CAE | sing | 1.46Å | 1.35Å | |
| NAD | CAE | sing | 1.35Å | 1.35Å | |
| NAD | CAC | sing | 1.40Å | 1.36Å | |
| CAE | OBA | doub | 1.22Å | 1.23Å | |
| CL1 | CAB | sing | 1.74Å | 1.72Å | |
| CAC | CAB | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CBB | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | CBF | sing | 1.38Å | 1.39Å | Aromatic |
| CBC | CBB | sing | 1.51Å | 1.39Å | |
| CBB | CBD | doub | 1.38Å | 1.40Å | Aromatic |
| CBF | CBE | doub | 1.38Å | 1.39Å | Aromatic |
| CBD | CBE | sing | 1.38Å | 1.39Å | Aromatic |
| CBC | H1 | sing | 1.09Å | 1.10Å | |
| CBC | H2 | sing | 1.09Å | 1.10Å | |
| CBC | H3 | sing | 1.09Å | 1.10Å | |
| CBD | H4 | sing | 1.08Å | 1.08Å | |
| CBE | H5 | sing | 1.08Å | 1.08Å | |
| CBF | H6 | sing | 1.08Å | 1.08Å | |
| NAD | H7 | sing | 0.97Å | 1.00Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| NAJ | H9 | sing | 0.97Å | 1.00Å | |
| CAY | H10 | sing | 1.08Å | 1.08Å | |
| CAL | H11 | sing | 1.08Å | 1.08Å | |
| CAM | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| NAQ | H14 | sing | 0.97Å | 1.00Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAR | H16 | sing | 1.09Å | 1.10Å | |
| CAV | H17 | sing | 1.09Å | 1.10Å | |
| CAV | H18 | sing | 1.09Å | 1.10Å | |
| CAV | H19 | sing | 1.09Å | 1.10Å | |
| CAW | H20 | sing | 1.09Å | 1.10Å | |
| CAW | H21 | sing | 1.09Å | 1.10Å | |
| CAW | H22 | sing | 1.09Å | 1.10Å | |
| CAT | H23 | sing | 1.09Å | 1.10Å | |
| CAT | H24 | sing | 1.09Å | 1.10Å | |
| NAU | H25 | sing | 1.01Å | 1.00Å | |
| NAU | H26 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAX | CAP | NAQ | 123.8° | 120.0° |
| OAX | CAP | CAO | 121.6° | 120.0° |
| NAU | CAT | CAS | 111.4° | 109.5° |
| NAU | CAT | H23 | 109.0° | 109.5° |
| NAU | CAT | H24 | 109.0° | 109.5° |
| CAT | NAU | H25 | 109.5° | 111.1° |
| CAT | NAU | H26 | 109.5° | 111.0° |
| CAT | CAS | CAR | 108.4° | 109.5° |
| CAT | CAS | CAW | 109.8° | 109.4° |
| CAT | CAS | CAV | 109.6° | 109.5° |
| CAS | CAT | H23 | 109.0° | 109.5° |
| CAS | CAT | H24 | 108.9° | 109.5° |
| CAS | CAR | NAQ | 110.2° | 109.5° |
| CAR | CAS | CAW | 110.1° | 109.5° |
| CAR | CAS | CAV | 109.6° | 109.5° |
| CAS | CAR | H15 | 109.3° | 109.5° |
| CAS | CAR | H16 | 109.3° | 109.5° |
| CAR | NAQ | CAP | 122.2° | 120.0° |
| CAR | NAQ | H14 | 118.9° | 120.0° |
| NAQ | CAR | H15 | 109.3° | 109.4° |
| NAQ | CAR | H16 | 109.3° | 109.5° |
| CAW | CAS | CAV | 109.4° | 109.5° |
| CAS | CAW | H20 | 109.5° | 109.5° |
| CAS | CAW | H21 | 109.4° | 109.5° |
| CAS | CAW | H22 | 109.4° | 109.4° |
| CAS | CAV | H17 | 109.5° | 109.5° |
| CAS | CAV | H18 | 109.5° | 109.4° |
| CAS | CAV | H19 | 109.5° | 109.5° |
| NAQ | CAP | CAO | 114.5° | 120.0° |
| CAP | NAQ | H14 | 118.9° | 120.0° |
| CAP | CAO | CAY | 120.9° | 120.1° |
| CAP | CAO | CAN | 119.5° | 120.1° |
| CAO | CAY | CAK | 121.1° | 119.8° |
| CAY | CAO | CAN | 119.7° | 119.8° |
| CAO | CAY | H10 | 119.5° | 120.1° |
| CAY | CAK | NAJ | 117.6° | 120.0° |
| CAY | CAK | CAL | 118.3° | 120.0° |
| CAK | CAY | H10 | 119.5° | 120.1° |
| CAO | CAN | CAM | 120.2° | 120.0° |
| CAO | CAN | H13 | 119.9° | 120.0° |
| CAK | NAJ | CAI | 125.7° | 120.0° |
| NAJ | CAK | CAL | 124.1° | 120.0° |
| CAK | NAJ | H9 | 117.1° | 120.0° |
| NAJ | CAI | NAH | 123.0° | 124.7° |
| NAJ | CAI | SAZ | 129.7° | 124.8° |
| CAI | NAJ | H9 | 117.2° | 120.0° |
| CAK | CAL | CAM | 120.9° | 120.2° |
| CAK | CAL | H11 | 119.6° | 119.9° |
| CAI | NAH | CAG | 114.7° | 117.3° |
| NAH | CAI | SAZ | 107.3° | 110.5° |
| NAH | CAG | CAF | 114.7° | 114.0° |
| NAH | CAG | H8 | 122.6° | 123.0° |
| CAI | SAZ | CAF | 95.1° | 90.4° |
| CAN | CAM | CAL | 119.8° | 120.2° |
| CAN | CAM | H12 | 120.1° | 119.9° |
| CAM | CAN | H13 | 119.9° | 120.0° |
| CAG | CAF | SAZ | 108.1° | 107.8° |
| CAG | CAF | CAE | 128.9° | 126.1° |
| CAF | CAG | H8 | 122.6° | 123.0° |
| CAM | CAL | H11 | 119.5° | 119.9° |
| CAL | CAM | H12 | 120.1° | 119.9° |
| SAZ | CAF | CAE | 122.9° | 126.1° |
| CAF | CAE | NAD | 118.9° | 120.0° |
| CAF | CAE | OBA | 118.8° | 120.0° |
| CAE | NAD | CAC | 119.8° | 120.0° |
| NAD | CAE | OBA | 122.2° | 120.0° |
| CAE | NAD | H7 | 120.1° | 120.0° |
| NAD | CAC | CAB | 121.4° | 120.1° |
| NAD | CAC | CBB | 118.8° | 120.1° |
| CAC | NAD | H7 | 120.1° | 120.0° |
| CL1 | CAB | CAC | 122.9° | 120.0° |
| CL1 | CAB | CBF | 117.4° | 120.1° |
| CAB | CAC | CBB | 119.8° | 119.9° |
| CAC | CAB | CBF | 119.7° | 119.9° |
| CAC | CBB | CBC | 121.7° | 120.1° |
| CAC | CBB | CBD | 119.8° | 119.9° |
| CAB | CBF | CBE | 120.9° | 120.1° |
| CAB | CBF | H6 | 119.6° | 119.9° |
| CBC | CBB | CBD | 118.5° | 120.0° |
| CBB | CBC | H1 | 109.5° | 109.5° |
| CBB | CBC | H2 | 109.4° | 109.4° |
| CBB | CBC | H3 | 109.5° | 109.5° |
| CBB | CBD | CBE | 120.7° | 120.1° |
| CBB | CBD | H4 | 119.7° | 120.0° |
| CBF | CBE | CBD | 119.1° | 120.1° |
| CBF | CBE | H5 | 120.5° | 119.9° |
| CBE | CBF | H6 | 119.5° | 120.0° |
| CBE | CBD | H4 | 119.7° | 119.9° |
| CBD | CBE | H5 | 120.4° | 119.9° |
| H1 | CBC | H2 | 109.5° | 109.5° |
| H1 | CBC | H3 | 109.5° | 109.5° |
| H2 | CBC | H3 | 109.4° | 109.5° |
| H15 | CAR | H16 | 109.5° | 109.5° |
| H17 | CAV | H18 | 109.5° | 109.5° |
| H17 | CAV | H19 | 109.4° | 109.5° |
| H18 | CAV | H19 | 109.5° | 109.5° |
| H20 | CAW | H21 | 109.5° | 109.5° |
| H20 | CAW | H22 | 109.5° | 109.5° |
| H21 | CAW | H22 | 109.5° | 109.5° |
| H23 | CAT | H24 | 109.5° | 109.4° |
| H25 | NAU | H26 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAX | CAP | NAQ | CAR | 1.0° | 0.0° |
| OAX | CAP | NAQ | CAO | 177.8° | 179.9° |
| OAX | CAP | CAO | CAY | 29.4° | 0.1° |
| OAX | CAP | CAO | CAN | 151.6° | 180.0° |
| OAX | CAP | NAQ | H14 | 179.0° | 180.0° |
| NAU | CAT | CAS | H23 | 120.3° | 120.0° |
| NAU | CAT | CAS | H24 | 120.3° | 120.0° |
| NAU | CAT | CAS | CAR | 171.6° | 180.0° |
| NAU | CAT | CAS | CAW | 68.1° | 60.0° |
| NAU | CAT | CAS | CAV | 52.0° | 60.0° |
| NAU | CAT | H23 | H24 | 119.1° | 119.9° |
| CAT | NAU | H25 | H26 | 120.0° | 124.0° |
| CAT | CAS | CAR | CAW | 120.1° | 120.0° |
| CAT | CAS | CAR | CAV | 119.6° | 120.0° |
| CAT | CAS | CAR | NAQ | 142.4° | 180.0° |
| CAT | CAS | CAW | CAV | 120.3° | 120.0° |
| CAT | CAS | CAR | H15 | 97.5° | 60.0° |
| CAT | CAS | CAR | H16 | 22.3° | 60.0° |
| CAT | CAS | CAV | H17 | 180.0° | 180.0° |
| CAT | CAS | CAV | H18 | 60.0° | 60.0° |
| CAT | CAS | CAV | H19 | 60.0° | 60.0° |
| CAT | CAS | CAW | H20 | 180.0° | 60.0° |
| CAT | CAS | CAW | H21 | 60.0° | 60.0° |
| CAT | CAS | CAW | H22 | 60.0° | 180.0° |
| CAS | CAT | H23 | H24 | 119.1° | 120.0° |
| CAS | CAT | NAU | H25 | 180.0° | 180.0° |
| CAS | CAT | NAU | H26 | 60.0° | 56.0° |
| CAS | CAR | NAQ | H15 | 120.1° | 120.0° |
| CAS | CAR | NAQ | H16 | 120.1° | 120.0° |
| CAR | CAS | CAW | CAV | 120.5° | 120.0° |
| CAS | CAR | NAQ | CAP | 135.8° | 180.0° |
| CAS | CAR | NAQ | H14 | 44.2° | 0.1° |
| CAS | CAR | H15 | H16 | 119.6° | 120.0° |
| CAR | CAS | CAV | H17 | 61.1° | 60.0° |
| CAR | CAS | CAV | H18 | 58.9° | 179.9° |
| CAR | CAS | CAV | H19 | 178.9° | 60.0° |
| CAR | CAS | CAW | H20 | 60.7° | 60.0° |
| CAR | CAS | CAW | H21 | 179.3° | 180.0° |
| CAR | CAS | CAW | H22 | 59.3° | 60.0° |
| CAR | CAS | CAT | H23 | 68.1° | 60.0° |
| CAR | CAS | CAT | H24 | 51.3° | 60.0° |
| NAQ | CAR | CAS | CAW | 97.5° | 60.0° |
| NAQ | CAR | CAS | CAV | 22.8° | 60.0° |
| CAR | NAQ | CAP | H14 | 180.0° | 179.9° |
| CAR | NAQ | CAP | CAO | 178.8° | 180.0° |
| NAQ | CAR | H15 | H16 | 119.7° | 120.0° |
| CAW | CAS | CAR | H15 | 22.6° | 59.9° |
| CAW | CAS | CAR | H16 | 142.4° | 180.0° |
| CAW | CAS | CAV | H17 | 59.6° | 60.0° |
| CAW | CAS | CAV | H18 | 179.6° | 60.0° |
| CAW | CAS | CAV | H19 | 60.4° | 180.0° |
| CAS | CAW | H20 | H21 | 120.0° | 120.0° |
| CAS | CAW | H20 | H22 | 120.0° | 119.9° |
| CAS | CAW | H21 | H22 | 120.0° | 120.0° |
| CAW | CAS | CAT | H23 | 52.2° | 60.0° |
| CAW | CAS | CAT | H24 | 171.6° | 180.0° |
| CAV | CAS | CAR | H15 | 142.9° | 180.0° |
| CAV | CAS | CAR | H16 | 97.3° | 60.0° |
| CAS | CAV | H17 | H18 | 120.0° | 120.0° |
| CAS | CAV | H17 | H19 | 120.0° | 120.0° |
| CAS | CAV | H18 | H19 | 120.0° | 120.0° |
| CAV | CAS | CAW | H20 | 59.7° | 180.0° |
| CAV | CAS | CAW | H21 | 60.3° | 60.0° |
| CAV | CAS | CAW | H22 | 179.7° | 60.0° |
| CAV | CAS | CAT | H23 | 172.3° | 180.0° |
| CAV | CAS | CAT | H24 | 68.3° | 60.0° |
| NAQ | CAP | CAO | CAY | 148.4° | 180.0° |
| NAQ | CAP | CAO | CAN | 30.5° | 0.1° |
| CAP | NAQ | CAR | H15 | 104.1° | 60.1° |
| CAP | NAQ | CAR | H16 | 15.7° | 59.9° |
| CAP | CAO | CAY | CAN | 178.9° | 179.9° |
| CAP | CAO | CAY | CAK | 179.8° | 179.9° |
| CAP | CAO | CAN | CAM | 179.4° | 179.6° |
| CAP | CAO | CAY | H10 | 0.2° | 0.2° |
| CAP | CAO | CAN | H13 | 0.6° | 0.1° |
| CAO | CAP | NAQ | H14 | 1.2° | 0.1° |
| CAO | CAY | CAK | H10 | 180.0° | 179.9° |
| CAO | CAY | CAK | NAJ | 179.5° | 179.9° |
| CAO | CAY | CAK | CAL | 1.4° | 0.3° |
| CAY | CAO | CAN | CAM | 0.5° | 0.2° |
| CAY | CAO | CAN | H13 | 179.5° | 179.9° |
| CAK | CAY | CAO | CAN | 0.9° | 0.1° |
| CAY | CAK | NAJ | CAL | 178.0° | 179.8° |
| CAY | CAK | NAJ | CAI | 151.6° | 26.5° |
| CAY | CAK | CAL | CAM | 1.4° | 0.2° |
| CAY | CAK | NAJ | H9 | 28.4° | 153.5° |
| CAY | CAK | CAL | H11 | 178.6° | 179.7° |
| CAO | CAN | CAM | H13 | 180.0° | 179.7° |
| CAO | CAN | CAM | CAL | 0.6° | 0.3° |
| CAN | CAO | CAY | H10 | 179.1° | 180.0° |
| CAO | CAN | CAM | H12 | 179.4° | 179.7° |
| CAK | NAJ | CAI | H9 | 180.0° | 179.9° |
| CAK | NAJ | CAI | NAH | 177.1° | 6.4° |
| CAK | NAJ | CAI | SAZ | 3.1° | 173.6° |
| NAJ | CAK | CAL | CAM | 179.5° | 180.0° |
| NAJ | CAK | CAY | H10 | 0.5° | 0.0° |
| NAJ | CAK | CAL | H11 | 0.5° | 0.1° |
| CAI | NAJ | CAK | CAL | 30.4° | 153.8° |
| NAJ | CAI | NAH | SAZ | 179.8° | 180.0° |
| NAJ | CAI | NAH | CAG | 179.8° | 179.9° |
| NAJ | CAI | SAZ | CAF | 179.6° | 179.8° |
| CAK | CAL | CAM | CAN | 1.1° | 0.1° |
| CAK | CAL | CAM | H11 | 180.0° | 179.9° |
| CAL | CAK | NAJ | H9 | 149.6° | 26.3° |
| CAL | CAK | CAY | H10 | 178.6° | 179.8° |
| CAK | CAL | CAM | H12 | 178.9° | 179.9° |
| CAI | NAH | CAG | CAF | 1.0° | 0.1° |
| NAH | CAI | SAZ | CAF | 0.2° | 0.2° |
| CAI | NAH | CAG | H8 | 179.0° | 179.9° |
| NAH | CAI | NAJ | H9 | 2.9° | 173.6° |
| CAG | NAH | CAI | SAZ | 0.4° | 0.1° |
| NAH | CAG | CAF | H8 | 180.0° | 179.9° |
| NAH | CAG | CAF | SAZ | 1.1° | 0.2° |
| NAH | CAG | CAF | CAE | 178.9° | 180.0° |
| CAI | SAZ | CAF | CAG | 0.7° | 0.2° |
| CAI | SAZ | CAF | CAE | 178.7° | 180.0° |
| SAZ | CAI | NAJ | H9 | 176.9° | 6.4° |
| CAN | CAM | CAL | H12 | 180.0° | 180.0° |
| CAN | CAM | CAL | H11 | 178.9° | 180.0° |
| CAG | CAF | SAZ | CAE | 178.0° | 179.8° |
| CAG | CAF | CAE | NAD | 3.8° | 179.7° |
| CAG | CAF | CAE | OBA | 172.9° | 0.2° |
| CAL | CAM | CAN | H13 | 179.5° | 180.0° |
| SAZ | CAF | CAE | NAD | 178.7° | 0.0° |
| SAZ | CAF | CAE | OBA | 4.6° | 180.0° |
| SAZ | CAF | CAG | H8 | 178.9° | 179.7° |
| CAF | CAE | NAD | OBA | 176.6° | 180.0° |
| CAF | CAE | NAD | CAC | 176.5° | 176.5° |
| CAF | CAE | NAD | H7 | 3.5° | 3.6° |
| CAE | CAF | CAG | H8 | 1.1° | 0.0° |
| CAE | NAD | CAC | H7 | 180.0° | 179.9° |
| CAE | NAD | CAC | CAB | 97.0° | 42.7° |
| CAE | NAD | CAC | CBB | 85.0° | 138.0° |
| CAC | NAD | CAE | OBA | 0.1° | 3.5° |
| NAD | CAC | CAB | CL1 | 1.5° | 0.3° |
| NAD | CAC | CAB | CBB | 178.0° | 179.4° |
| NAD | CAC | CAB | CBF | 179.1° | 180.0° |
| NAD | CAC | CBB | CBC | 1.2° | 0.3° |
| NAD | CAC | CBB | CBD | 179.5° | 180.0° |
| OBA | CAE | NAD | H7 | 179.9° | 176.5° |
| CL1 | CAB | CAC | CBF | 179.4° | 179.7° |
| CL1 | CAB | CAC | CBB | 179.5° | 179.7° |
| CL1 | CAB | CBF | CBE | 179.7° | 180.0° |
| CL1 | CAB | CBF | H6 | 0.3° | 0.1° |
| CAB | CAC | CBB | CBC | 179.2° | 179.7° |
| CAB | CAC | CBB | CBD | 1.5° | 0.6° |
| CAC | CAB | CBF | CBE | 0.2° | 0.3° |
| CAC | CAB | CBF | H6 | 179.8° | 179.7° |
| CAB | CAC | NAD | H7 | 83.0° | 137.4° |
| CBB | CAC | CAB | CBF | 1.1° | 0.6° |
| CAC | CBB | CBC | CBD | 179.3° | 179.7° |
| CAC | CBB | CBD | CBE | 1.1° | 0.3° |
| CAC | CBB | CBC | H1 | 90.4° | 90.2° |
| CAC | CBB | CBC | H2 | 149.6° | 29.7° |
| CAC | CBB | CBC | H3 | 29.7° | 149.7° |
| CAC | CBB | CBD | H4 | 179.0° | 179.7° |
| CBB | CAC | NAD | H7 | 95.0° | 42.0° |
| CAB | CBF | CBE | H6 | 180.0° | 180.0° |
| CAB | CBF | CBE | CBD | 0.2° | 0.0° |
| CAB | CBF | CBE | H5 | 179.8° | 180.0° |
| CBC | CBB | CBD | CBE | 179.6° | 180.0° |
| CBB | CBC | H1 | H2 | 120.0° | 119.9° |
| CBB | CBC | H1 | H3 | 120.0° | 120.1° |
| CBB | CBC | H2 | H3 | 120.0° | 120.0° |
| CBC | CBB | CBD | H4 | 0.4° | 0.0° |
| CBB | CBD | CBE | CBF | 0.2° | 0.0° |
| CBB | CBD | CBE | H4 | 180.0° | 180.0° |
| CBD | CBB | CBC | H1 | 90.3° | 90.0° |
| CBD | CBB | CBC | H2 | 29.7° | 150.0° |
| CBD | CBB | CBC | H3 | 149.7° | 30.0° |
| CBB | CBD | CBE | H5 | 179.8° | 180.0° |
| CBF | CBE | CBD | H5 | 180.0° | 180.0° |
| CBF | CBE | CBD | H4 | 179.8° | 180.0° |
| CBD | CBE | CBF | H6 | 179.8° | 180.0° |
| H1 | CBC | H2 | H3 | 120.0° | 120.1° |
| H4 | CBD | CBE | H5 | 0.2° | 0.0° |
| H5 | CBE | CBF | H6 | 0.2° | 0.0° |
| H11 | CAL | CAM | H12 | 1.1° | 0.0° |
| H12 | CAM | CAN | H13 | 0.6° | 0.0° |
| H14 | NAQ | CAR | H15 | 75.9° | 120.0° |
| H14 | NAQ | CAR | H16 | 164.3° | 120.0° |
| H17 | CAV | H18 | H19 | 119.9° | 120.0° |
| H20 | CAW | H21 | H22 | 120.0° | 120.0° |
| H23 | CAT | NAU | H25 | 59.7° | 59.9° |
| H23 | CAT | NAU | H26 | 60.3° | 176.1° |
| H24 | CAT | NAU | H25 | 59.8° | 60.0° |
| H24 | CAT | NAU | H26 | 179.7° | 64.0° |
