559
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CLB | CAX | sing | 1.74Å | 1.71Å | |
| CAX | CAY | doub | 1.38Å | 1.44Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.36Å | Aromatic |
| CAY | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| NBA | CAS | sing | 1.39Å | 1.31Å | |
| CAT | CAS | doub | 1.39Å | 1.38Å | Aromatic |
| CAT | CAU | sing | 1.38Å | 1.37Å | Aromatic |
| CAZ | CAP | doub | 1.39Å | 1.43Å | Aromatic |
| CAS | NAR | sing | 1.32Å | 1.33Å | Aromatic |
| CAV | CAP | sing | 1.39Å | 1.38Å | Aromatic |
| CAU | CAO | doub | 1.40Å | 1.41Å | Aromatic |
| CAP | NAD | sing | 1.40Å | 1.37Å | |
| NAR | CAQ | doub | 1.32Å | 1.43Å | Aromatic |
| CAO | CAQ | sing | 1.39Å | 1.42Å | Aromatic |
| CAO | CAM | sing | 1.48Å | 1.49Å | |
| CAN | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| NAD | CAE | sing | 1.47Å | 1.50Å | |
| NAD | CAC | sing | 1.39Å | 1.41Å | |
| CAM | CAL | sing | 1.39Å | 1.36Å | Aromatic |
| CAE | CAF | sing | 1.54Å | 1.51Å | |
| CAC | CAB | doub | 1.40Å | 1.42Å | Aromatic |
| CAL | CAK | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| CAB | NAA | sing | 1.40Å | 1.41Å | |
| CAF | CBB | sing | 1.53Å | 1.51Å | |
| CAF | CAG | sing | 1.50Å | 1.47Å | |
| NAA | CAG | sing | 1.37Å | 1.39Å | Aromatic |
| NAA | CAJ | sing | 1.35Å | 1.33Å | Aromatic |
| CAG | NAH | doub | 1.30Å | 1.33Å | Aromatic |
| NAH | NAI | sing | 1.29Å | 1.45Å | Aromatic |
| CAJ | CBC | sing | 1.51Å | 1.50Å | |
| CAJ | NAI | doub | 1.31Å | 1.28Å | Aromatic |
| CAU | H1 | sing | 1.08Å | 1.08Å | |
| CAT | H2 | sing | 1.08Å | 1.08Å | |
| NBA | H3 | sing | 0.97Å | 1.00Å | |
| NBA | H4 | sing | 0.97Å | 1.00Å | |
| CAQ | H5 | sing | 1.08Å | 1.08Å | |
| CAN | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CBC | H9 | sing | 1.09Å | 1.10Å | |
| CBC | H10 | sing | 1.09Å | 1.10Å | |
| CBC | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CBB | H13 | sing | 1.09Å | 1.10Å | |
| CBB | H14 | sing | 1.09Å | 1.10Å | |
| CBB | H15 | sing | 1.09Å | 1.10Å | |
| CAE | H16 | sing | 1.09Å | 1.10Å | |
| CAE | H17 | sing | 1.09Å | 1.10Å | |
| CAV | H18 | sing | 1.08Å | 1.08Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å | |
| CAY | H20 | sing | 1.08Å | 1.08Å | |
| CAZ | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CLB | CAX | CAY | 118.1° | 119.9° |
| CLB | CAX | CAW | 123.5° | 119.9° |
| CAY | CAX | CAW | 118.4° | 120.2° |
| CAX | CAY | CAZ | 122.8° | 120.1° |
| CAX | CAY | H20 | 118.6° | 120.0° |
| CAX | CAW | CAV | 118.6° | 120.0° |
| CAX | CAW | H19 | 120.7° | 120.0° |
| CAY | CAZ | CAP | 117.7° | 119.9° |
| CAZ | CAY | H20 | 118.6° | 119.9° |
| CAY | CAZ | H21 | 121.1° | 120.1° |
| CAW | CAV | CAP | 124.9° | 120.0° |
| CAW | CAV | H18 | 117.6° | 120.0° |
| CAV | CAW | H19 | 120.7° | 120.0° |
| NBA | CAS | CAT | 116.6° | 119.6° |
| NBA | CAS | NAR | 121.9° | 119.6° |
| CAS | NBA | H3 | 109.5° | 120.0° |
| CAS | NBA | H4 | 109.5° | 120.0° |
| CAS | CAT | CAU | 119.7° | 119.2° |
| CAT | CAS | NAR | 121.5° | 120.8° |
| CAS | CAT | H2 | 120.2° | 120.3° |
| CAT | CAU | CAO | 121.8° | 118.4° |
| CAT | CAU | H1 | 119.1° | 120.8° |
| CAU | CAT | H2 | 120.2° | 120.4° |
| CAZ | CAP | CAV | 117.5° | 119.8° |
| CAZ | CAP | NAD | 120.8° | 120.1° |
| CAP | CAZ | H21 | 121.2° | 120.0° |
| CAS | NAR | CAQ | 120.8° | 121.8° |
| CAV | CAP | NAD | 121.6° | 120.1° |
| CAP | CAV | H18 | 117.6° | 120.0° |
| CAU | CAO | CAQ | 117.2° | 119.1° |
| CAU | CAO | CAM | 121.9° | 120.5° |
| CAO | CAU | H1 | 119.1° | 120.8° |
| CAP | NAD | CAE | 117.1° | 119.0° |
| CAP | NAD | CAC | 118.9° | 119.0° |
| NAR | CAQ | CAO | 119.0° | 120.7° |
| NAR | CAQ | H5 | 120.5° | 119.7° |
| CAQ | CAO | CAM | 120.8° | 120.5° |
| CAO | CAQ | H5 | 120.5° | 119.7° |
| CAO | CAM | CAN | 117.1° | 119.9° |
| CAO | CAM | CAL | 121.1° | 119.9° |
| CAM | CAN | CAC | 120.7° | 119.7° |
| CAN | CAM | CAL | 121.8° | 120.2° |
| CAM | CAN | H6 | 119.7° | 120.2° |
| CAN | CAC | NAD | 119.8° | 121.6° |
| CAN | CAC | CAB | 117.9° | 119.7° |
| CAC | CAN | H6 | 119.6° | 120.1° |
| CAE | NAD | CAC | 121.2° | 122.1° |
| NAD | CAE | CAF | 117.4° | 109.0° |
| NAD | CAE | H16 | 107.4° | 109.6° |
| NAD | CAE | H17 | 107.5° | 109.7° |
| NAD | CAC | CAB | 122.2° | 118.7° |
| CAM | CAL | CAK | 119.5° | 120.1° |
| CAM | CAL | H7 | 120.2° | 120.0° |
| CAE | CAF | CBB | 113.3° | 109.4° |
| CAE | CAF | CAG | 110.2° | 109.6° |
| CAE | CAF | H12 | 108.3° | 109.4° |
| CAF | CAE | H16 | 107.4° | 109.5° |
| CAF | CAE | H17 | 107.4° | 109.6° |
| CAC | CAB | CAK | 120.1° | 120.5° |
| CAC | CAB | NAA | 121.0° | 117.2° |
| CAL | CAK | CAB | 120.0° | 119.8° |
| CAK | CAL | H7 | 120.2° | 119.9° |
| CAL | CAK | H8 | 120.0° | 120.1° |
| CAK | CAB | NAA | 118.9° | 122.3° |
| CAB | CAK | H8 | 120.0° | 120.1° |
| CAB | NAA | CAG | 119.1° | 122.8° |
| CAB | NAA | CAJ | 133.4° | 130.8° |
| CBB | CAF | CAG | 107.8° | 109.5° |
| CBB | CAF | H12 | 108.3° | 109.4° |
| CAF | CBB | H13 | 109.5° | 109.4° |
| CAF | CBB | H14 | 109.5° | 109.5° |
| CAF | CBB | H15 | 109.5° | 109.5° |
| CAF | CAG | NAA | 131.9° | 124.0° |
| CAF | CAG | NAH | 119.6° | 129.1° |
| CAG | CAF | H12 | 108.8° | 109.5° |
| CAG | NAA | CAJ | 107.5° | 106.4° |
| NAA | CAG | NAH | 108.4° | 107.0° |
| NAA | CAJ | CBC | 123.0° | 126.6° |
| NAA | CAJ | NAI | 110.8° | 106.9° |
| CAG | NAH | NAI | 105.0° | 109.8° |
| NAH | NAI | CAJ | 108.1° | 110.0° |
| CBC | CAJ | NAI | 126.1° | 126.6° |
| CAJ | CBC | H9 | 109.5° | 109.5° |
| CAJ | CBC | H10 | 109.5° | 109.4° |
| CAJ | CBC | H11 | 109.5° | 109.4° |
| H3 | NBA | H4 | 109.4° | 120.0° |
| H9 | CBC | H10 | 109.5° | 109.5° |
| H9 | CBC | H11 | 109.5° | 109.5° |
| H10 | CBC | H11 | 109.5° | 109.5° |
| H13 | CBB | H14 | 109.5° | 109.5° |
| H13 | CBB | H15 | 109.5° | 109.5° |
| H14 | CBB | H15 | 109.4° | 109.5° |
| H16 | CAE | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CLB | CAX | CAY | CAW | 177.8° | 179.7° |
| CLB | CAX | CAY | CAZ | 178.0° | 180.0° |
| CLB | CAX | CAW | CAV | 179.7° | 179.7° |
| CLB | CAX | CAW | H19 | 0.3° | 0.2° |
| CLB | CAX | CAY | H20 | 2.0° | 0.3° |
| CAX | CAY | CAZ | H20 | 180.0° | 179.7° |
| CAY | CAX | CAW | CAV | 2.6° | 0.0° |
| CAX | CAY | CAZ | CAP | 3.2° | 0.6° |
| CAY | CAX | CAW | H19 | 177.4° | 180.0° |
| CAX | CAY | CAZ | H21 | 176.8° | 180.0° |
| CAW | CAX | CAY | CAZ | 4.2° | 0.3° |
| CAX | CAW | CAV | H19 | 180.0° | 180.0° |
| CAX | CAW | CAV | CAP | 0.3° | 0.0° |
| CAX | CAW | CAV | H18 | 179.7° | 180.0° |
| CAW | CAX | CAY | H20 | 175.8° | 180.0° |
| CAY | CAZ | CAP | H21 | 180.0° | 179.4° |
| CAY | CAZ | CAP | CAV | 0.8° | 0.5° |
| CAY | CAZ | CAP | NAD | 176.6° | 179.7° |
| CAW | CAV | CAP | CAZ | 0.7° | 0.2° |
| CAW | CAV | CAP | H18 | 180.0° | 180.0° |
| CAW | CAV | CAP | NAD | 175.1° | 180.0° |
| NBA | CAS | CAT | NAR | 179.4° | 179.9° |
| NBA | CAS | CAT | CAU | 178.5° | 180.0° |
| NBA | CAS | NAR | CAQ | 178.4° | 180.0° |
| NBA | CAS | CAT | H2 | 1.4° | 0.1° |
| CAS | NBA | H3 | H4 | 120.0° | 180.0° |
| CAS | CAT | CAU | H2 | 180.0° | 179.9° |
| CAS | CAT | CAU | CAO | 0.7° | 0.0° |
| CAT | CAS | NAR | CAQ | 1.0° | 0.1° |
| CAS | CAT | CAU | H1 | 179.3° | 179.7° |
| CAT | CAS | NBA | H3 | 179.4° | 0.0° |
| CAT | CAS | NBA | H4 | 59.4° | 180.0° |
| CAU | CAT | CAS | NAR | 0.9° | 0.1° |
| CAT | CAU | CAO | H1 | 180.0° | 179.7° |
| CAT | CAU | CAO | CAQ | 1.9° | 0.0° |
| CAT | CAU | CAO | CAM | 178.7° | 179.7° |
| CAZ | CAP | CAV | NAD | 175.8° | 179.7° |
| CAZ | CAP | NAD | CAE | 6.5° | 174.4° |
| CAZ | CAP | NAD | CAC | 155.3° | 5.6° |
| CAZ | CAP | CAV | H18 | 179.4° | 179.7° |
| CAP | CAZ | CAY | H20 | 176.8° | 179.7° |
| CAS | NAR | CAQ | CAO | 0.3° | 0.1° |
| NAR | CAS | CAT | H2 | 179.2° | 180.0° |
| NAR | CAS | NBA | H3 | 0.0° | 180.0° |
| NAR | CAS | NBA | H4 | 120.0° | 0.0° |
| CAS | NAR | CAQ | H5 | 179.7° | 180.0° |
| CAV | CAP | NAD | CAE | 169.2° | 5.8° |
| CAV | CAP | NAD | CAC | 29.1° | 174.2° |
| CAP | CAV | CAW | H19 | 179.7° | 180.0° |
| CAV | CAP | CAZ | H21 | 179.2° | 180.0° |
| CAU | CAO | CAQ | NAR | 1.7° | 0.0° |
| CAU | CAO | CAQ | CAM | 176.9° | 179.7° |
| CAU | CAO | CAM | CAN | 31.0° | 179.7° |
| CAU | CAO | CAM | CAL | 152.3° | 0.0° |
| CAO | CAU | CAT | H2 | 179.3° | 179.9° |
| CAU | CAO | CAQ | H5 | 178.3° | 179.9° |
| CAP | NAD | CAC | CAN | 46.5° | 76.3° |
| CAP | NAD | CAE | CAC | 161.3° | 180.0° |
| CAP | NAD | CAE | CAF | 162.9° | 136.8° |
| CAP | NAD | CAC | CAB | 135.4° | 102.4° |
| CAP | NAD | CAE | H16 | 76.0° | 17.0° |
| CAP | NAD | CAE | H17 | 41.7° | 103.3° |
| NAD | CAP | CAV | H18 | 4.9° | 0.0° |
| NAD | CAP | CAZ | H21 | 3.4° | 0.3° |
| NAR | CAQ | CAO | H5 | 180.0° | 179.9° |
| NAR | CAQ | CAO | CAM | 178.6° | 179.7° |
| CAQ | CAO | CAM | CAN | 152.3° | 0.1° |
| CAQ | CAO | CAM | CAL | 24.4° | 179.7° |
| CAQ | CAO | CAU | H1 | 178.1° | 179.7° |
| CAO | CAM | CAN | CAL | 176.7° | 179.7° |
| CAO | CAM | CAN | CAC | 177.3° | 180.0° |
| CAO | CAM | CAL | CAK | 177.1° | 179.5° |
| CAM | CAO | CAU | H1 | 1.2° | 0.0° |
| CAM | CAO | CAQ | H5 | 1.4° | 0.2° |
| CAO | CAM | CAN | H6 | 2.7° | 0.1° |
| CAO | CAM | CAL | H7 | 2.9° | 0.4° |
| CAM | CAN | CAC | H6 | 180.0° | 180.0° |
| CAM | CAN | CAC | NAD | 178.5° | 177.7° |
| CAM | CAN | CAC | CAB | 0.3° | 0.9° |
| CAN | CAM | CAL | CAK | 0.5° | 0.8° |
| CAN | CAM | CAL | H7 | 179.5° | 179.3° |
| CAN | CAC | NAD | CAE | 114.5° | 103.7° |
| CAN | CAC | NAD | CAB | 178.1° | 178.6° |
| CAC | CAN | CAM | CAL | 0.6° | 0.3° |
| CAN | CAC | CAB | CAK | 1.1° | 1.8° |
| CAN | CAC | CAB | NAA | 177.8° | 177.1° |
| NAD | CAE | CAF | H16 | 121.1° | 119.8° |
| NAD | CAE | CAF | H17 | 121.1° | 120.0° |
| CAE | NAD | CAC | CAB | 63.7° | 77.6° |
| NAD | CAE | CAF | CBB | 85.2° | 78.1° |
| NAD | CAE | CAF | CAG | 35.7° | 41.9° |
| NAD | CAE | CAF | H12 | 154.6° | 162.0° |
| NAD | CAE | H16 | H17 | 116.4° | 120.4° |
| CAC | NAD | CAE | CAF | 35.8° | 43.2° |
| NAD | CAC | CAB | CAK | 179.3° | 176.9° |
| NAD | CAC | CAB | NAA | 0.4° | 4.3° |
| NAD | CAC | CAN | H6 | 1.5° | 2.3° |
| CAC | NAD | CAE | H16 | 85.3° | 163.0° |
| CAC | NAD | CAE | H17 | 157.0° | 76.7° |
| CAM | CAL | CAK | H7 | 180.0° | 179.9° |
| CAM | CAL | CAK | CAB | 0.3° | 0.0° |
| CAL | CAM | CAN | H6 | 179.5° | 179.7° |
| CAM | CAL | CAK | H8 | 179.7° | 180.0° |
| CAE | CAF | CBB | CAG | 122.3° | 120.2° |
| CAE | CAF | CBB | H12 | 120.1° | 119.9° |
| CAE | CAF | CAG | H12 | 118.6° | 120.0° |
| CAE | CAF | CAG | NAA | 60.6° | 70.0° |
| CAE | CAF | CAG | NAH | 120.6° | 110.4° |
| CAE | CAF | CBB | H13 | 180.0° | 60.2° |
| CAE | CAF | CBB | H14 | 60.0° | 59.8° |
| CAE | CAF | CBB | H15 | 60.0° | 179.8° |
| CAF | CAE | H16 | H17 | 116.4° | 120.2° |
| CAC | CAB | CAK | CAL | 1.2° | 1.3° |
| CAC | CAB | CAK | NAA | 178.9° | 178.8° |
| CAC | CAB | NAA | CAG | 44.4° | 45.2° |
| CAC | CAB | NAA | CAJ | 138.3° | 134.5° |
| CAB | CAC | CAN | H6 | 179.7° | 179.1° |
| CAC | CAB | CAK | H8 | 178.8° | 178.7° |
| CAL | CAK | CAB | H8 | 180.0° | 180.0° |
| CAL | CAK | CAB | NAA | 177.8° | 177.5° |
| CAK | CAB | NAA | CAG | 134.5° | 133.6° |
| CAK | CAB | NAA | CAJ | 42.8° | 46.7° |
| CAB | CAK | CAL | H7 | 179.6° | 179.9° |
| CAB | NAA | CAG | CAF | 0.4° | 0.8° |
| CAB | NAA | CAG | CAJ | 177.9° | 179.7° |
| CAB | NAA | CAG | NAH | 179.3° | 179.5° |
| CAB | NAA | CAJ | CBC | 3.0° | 0.6° |
| CAB | NAA | CAJ | NAI | 179.7° | 179.5° |
| NAA | CAB | CAK | H8 | 2.2° | 2.5° |
| CBB | CAF | CAG | H12 | 117.2° | 119.9° |
| CBB | CAF | CAG | NAA | 63.6° | 50.0° |
| CBB | CAF | CAG | NAH | 115.3° | 129.6° |
| CAF | CBB | H13 | H14 | 120.0° | 120.0° |
| CAF | CBB | H13 | H15 | 120.0° | 120.0° |
| CAF | CBB | H14 | H15 | 120.0° | 120.0° |
| CBB | CAF | CAE | H16 | 35.9° | 162.0° |
| CBB | CAF | CAE | H17 | 153.6° | 41.9° |
| CAF | CAG | NAA | NAH | 178.9° | 179.7° |
| CAF | CAG | NAA | CAJ | 177.6° | 179.5° |
| CAF | CAG | NAH | NAI | 179.5° | 179.5° |
| CAG | CAF | CBB | H13 | 57.7° | 60.0° |
| CAG | CAF | CBB | H14 | 62.3° | 180.0° |
| CAG | CAF | CBB | H15 | 177.8° | 60.0° |
| CAG | CAF | CAE | H16 | 156.8° | 77.9° |
| CAG | CAF | CAE | H17 | 85.4° | 162.0° |
| NAA | CAG | NAH | NAI | 0.4° | 0.2° |
| CAG | NAA | CAJ | CBC | 179.5° | 179.7° |
| CAG | NAA | CAJ | NAI | 2.7° | 0.2° |
| NAA | CAG | CAF | H12 | 179.2° | 170.0° |
| CAJ | NAA | CAG | NAH | 1.3° | 0.2° |
| NAA | CAJ | NAI | NAH | 3.0° | 0.1° |
| NAA | CAJ | CBC | NAI | 176.3° | 179.8° |
| NAA | CAJ | CBC | H9 | 176.3° | 89.9° |
| NAA | CAJ | CBC | H10 | 56.2° | 150.0° |
| NAA | CAJ | CBC | H11 | 63.7° | 30.1° |
| CAG | NAH | NAI | CAJ | 2.0° | 0.1° |
| NAH | CAG | CAF | H12 | 2.0° | 9.6° |
| NAH | NAI | CAJ | CBC | 179.6° | 179.8° |
| CAJ | CBC | H9 | H10 | 120.0° | 120.0° |
| CAJ | CBC | H9 | H11 | 120.0° | 120.0° |
| CAJ | CBC | H10 | H11 | 120.0° | 119.9° |
| NAI | CAJ | CBC | H9 | 0.0° | 89.9° |
| NAI | CAJ | CBC | H10 | 120.0° | 30.1° |
| NAI | CAJ | CBC | H11 | 120.0° | 150.1° |
| H1 | CAU | CAT | H2 | 0.7° | 0.4° |
| H7 | CAL | CAK | H8 | 0.4° | 0.1° |
| H9 | CBC | H10 | H11 | 120.0° | 120.0° |
| H12 | CAF | CBB | H13 | 59.9° | 180.0° |
| H12 | CAF | CBB | H14 | 179.9° | 60.0° |
| H12 | CAF | CBB | H15 | 60.2° | 60.0° |
| H12 | CAF | CAE | H16 | 84.3° | 42.2° |
| H12 | CAF | CAE | H17 | 33.5° | 78.0° |
| H13 | CBB | H14 | H15 | 120.0° | 120.0° |
| H18 | CAV | CAW | H19 | 0.3° | 0.1° |
| H20 | CAY | CAZ | H21 | 3.2° | 0.3° |
