25U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAD | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N3 | doub | 1.33Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.41Å | Aromatic |
| CAA | CAO | sing | 1.53Å | 1.52Å | |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | CAO | sing | 1.51Å | 1.39Å | |
| C4 | C5 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | NAE | sing | 1.38Å | 1.33Å | |
| C5 | CAF | sing | 1.43Å | 1.41Å | |
| CAF | CAG | trip | 1.17Å | 1.18Å | |
| CAG | CBB | sing | 1.47Å | 1.50Å | |
| CBB | CAY | sing | 1.51Å | 1.38Å | |
| NAO | CAJ | doub | 1.32Å | 1.39Å | Aromatic |
| NAO | CAI | sing | 1.32Å | 1.40Å | Aromatic |
| CAN | CAY | doub | 1.38Å | 1.38Å | Aromatic |
| CAN | CAX | sing | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAW | sing | 1.40Å | 1.39Å | Aromatic |
| CAI | NAP | doub | 1.32Å | 1.40Å | Aromatic |
| CAY | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.48Å | 1.38Å | |
| CAW | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| NAP | CAK | sing | 1.32Å | 1.40Å | Aromatic |
| CAX | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.09Å | 1.10Å | |
| CAO | H5 | sing | 1.09Å | 1.10Å | |
| NAD | H6 | sing | 0.97Å | 1.00Å | |
| NAD | H7 | sing | 0.97Å | 1.00Å | |
| NAE | H8 | sing | 0.97Å | 1.00Å | |
| NAE | H9 | sing | 0.97Å | 1.00Å | |
| CBB | H10 | sing | 1.09Å | 1.10Å | |
| CBB | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.08Å | 1.08Å | |
| CAM | H13 | sing | 1.08Å | 1.08Å | |
| CAV | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAD | C2 | N3 | 120.5° | 119.0° |
| NAD | C2 | N1 | 118.5° | 119.0° |
| C2 | NAD | H6 | 109.5° | 120.0° |
| C2 | NAD | H7 | 109.5° | 120.0° |
| N3 | C2 | N1 | 121.0° | 122.0° |
| C2 | N3 | C4 | 117.8° | 121.1° |
| C2 | N1 | C6 | 120.7° | 120.8° |
| N3 | C4 | CAO | 126.5° | 120.5° |
| N3 | C4 | C5 | 119.2° | 119.1° |
| CAA | CAO | C4 | 119.1° | 109.5° |
| CAO | CAA | H1 | 109.5° | 109.4° |
| CAO | CAA | H2 | 109.5° | 109.4° |
| CAO | CAA | H3 | 109.5° | 109.5° |
| CAA | CAO | H4 | 107.0° | 109.5° |
| CAA | CAO | H5 | 107.0° | 109.4° |
| N1 | C6 | C5 | 121.0° | 118.9° |
| N1 | C6 | NAE | 122.7° | 120.6° |
| CAO | C4 | C5 | 114.3° | 120.4° |
| C4 | CAO | H4 | 107.0° | 109.4° |
| C4 | CAO | H5 | 107.0° | 109.4° |
| C4 | C5 | C6 | 120.2° | 118.2° |
| C4 | C5 | CAF | 117.6° | 120.9° |
| C5 | C6 | NAE | 116.3° | 120.5° |
| C6 | C5 | CAF | 122.2° | 120.9° |
| C6 | NAE | H8 | 109.5° | 120.0° |
| C6 | NAE | H9 | 109.4° | 120.0° |
| C5 | CAF | CAG | 179.3° | 180.0° |
| CAF | CAG | CBB | 178.5° | 180.0° |
| CAG | CBB | CAY | 102.8° | 109.4° |
| CAG | CBB | H10 | 111.1° | 109.5° |
| CAG | CBB | H11 | 111.1° | 109.5° |
| CBB | CAY | CAN | 119.8° | 120.0° |
| CBB | CAY | CAM | 120.2° | 120.0° |
| CAY | CBB | H10 | 111.1° | 109.5° |
| CAY | CBB | H11 | 111.1° | 109.5° |
| CAJ | NAO | CAI | 119.8° | 121.0° |
| NAO | CAJ | CAW | 119.8° | 118.9° |
| NAO | CAJ | H16 | 120.1° | 120.5° |
| NAO | CAI | NAP | 120.1° | 122.0° |
| NAO | CAI | H17 | 119.9° | 119.0° |
| CAY | CAN | CAX | 120.0° | 119.9° |
| CAN | CAY | CAM | 120.0° | 120.1° |
| CAY | CAN | H12 | 120.0° | 120.0° |
| CAN | CAX | CAW | 119.7° | 120.1° |
| CAN | CAX | CAL | 119.8° | 119.8° |
| CAX | CAN | H12 | 120.0° | 120.0° |
| CAJ | CAW | CAX | 118.0° | 120.9° |
| CAJ | CAW | CAK | 121.0° | 118.2° |
| CAW | CAJ | H16 | 120.1° | 120.6° |
| CAI | NAP | CAK | 119.8° | 121.0° |
| NAP | CAI | H17 | 120.0° | 118.9° |
| CAY | CAM | CAV | 119.8° | 120.3° |
| CAY | CAM | H13 | 120.1° | 119.9° |
| CAX | CAW | CAK | 121.0° | 120.9° |
| CAW | CAX | CAL | 119.3° | 120.1° |
| CAW | CAK | NAP | 119.5° | 118.9° |
| CAW | CAK | H18 | 120.2° | 120.5° |
| NAP | CAK | H18 | 120.3° | 120.5° |
| CAX | CAL | CAV | 119.7° | 119.9° |
| CAX | CAL | H15 | 120.1° | 120.1° |
| CAM | CAV | CAL | 120.0° | 120.1° |
| CAV | CAM | H13 | 120.1° | 119.9° |
| CAM | CAV | H14 | 120.0° | 120.0° |
| CAL | CAV | H14 | 120.0° | 119.9° |
| CAV | CAL | H15 | 120.2° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAO | H5 | 109.5° | 109.5° |
| H6 | NAD | H7 | 109.4° | 120.0° |
| H8 | NAE | H9 | 109.5° | 120.0° |
| H10 | CBB | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAD | C2 | N3 | N1 | 179.9° | 180.0° |
| NAD | C2 | N3 | C4 | 179.9° | 180.0° |
| NAD | C2 | N1 | C6 | 179.5° | 180.0° |
| C2 | NAD | H6 | H7 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.5° | 0.0° |
| C2 | N3 | C4 | CAO | 179.9° | 179.9° |
| C2 | N3 | C4 | C5 | 1.7° | 0.3° |
| N3 | C2 | NAD | H6 | 0.0° | 0.0° |
| N3 | C2 | NAD | H7 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.2° |
| C2 | N1 | C6 | NAE | 179.9° | 180.0° |
| N1 | C2 | NAD | H6 | 179.9° | 180.0° |
| N1 | C2 | NAD | H7 | 59.9° | 0.0° |
| N3 | C4 | CAO | CAA | 5.7° | 89.7° |
| N3 | C4 | CAO | C5 | 178.2° | 179.6° |
| N3 | C4 | C5 | C6 | 2.7° | 0.5° |
| N3 | C4 | C5 | CAF | 179.8° | 179.7° |
| N3 | C4 | CAO | H4 | 115.7° | 150.3° |
| N3 | C4 | CAO | H5 | 127.0° | 30.3° |
| CAA | CAO | C4 | H4 | 121.4° | 120.1° |
| CAA | CAO | C4 | H5 | 121.4° | 120.0° |
| CAA | CAO | C4 | C5 | 176.1° | 90.0° |
| CAO | CAA | H1 | H2 | 120.0° | 120.0° |
| CAO | CAA | H1 | H3 | 120.0° | 120.0° |
| CAO | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAO | H4 | H5 | 115.6° | 120.0° |
| N1 | C6 | C5 | C4 | 2.0° | 0.4° |
| N1 | C6 | C5 | NAE | 179.5° | 179.8° |
| N1 | C6 | C5 | CAF | 179.4° | 179.7° |
| N1 | C6 | NAE | H8 | 0.0° | 0.0° |
| N1 | C6 | NAE | H9 | 120.0° | 179.9° |
| CAO | C4 | C5 | C6 | 179.0° | 179.9° |
| CAO | C4 | C5 | CAF | 1.4° | 0.0° |
| C4 | CAO | CAA | H1 | 180.0° | 180.0° |
| C4 | CAO | CAA | H2 | 60.0° | 60.0° |
| C4 | CAO | CAA | H3 | 60.0° | 60.0° |
| C4 | CAO | H4 | H5 | 115.6° | 119.9° |
| C4 | C5 | C6 | CAF | 177.4° | 179.8° |
| C4 | C5 | C6 | NAE | 178.5° | 179.7° |
| C4 | C5 | CAF | CAG | 40.2° | 70.1° |
| C5 | C4 | CAO | H4 | 62.5° | 30.1° |
| C5 | C4 | CAO | H5 | 54.7° | 150.0° |
| C6 | C5 | CAF | CAG | 142.4° | 109.7° |
| C5 | C6 | NAE | H8 | 179.5° | 179.8° |
| C5 | C6 | NAE | H9 | 59.5° | 0.2° |
| NAE | C6 | C5 | CAF | 1.1° | 0.1° |
| C6 | NAE | H8 | H9 | 120.0° | 180.0° |
| C5 | CAF | CAG | CBB | 176.9° | 176.0° |
| CAF | CAG | CBB | CAY | 52.6° | 66.1° |
| CAF | CAG | CBB | H10 | 66.3° | 53.9° |
| CAF | CAG | CBB | H11 | 171.5° | 173.9° |
| CAG | CBB | CAY | H10 | 118.9° | 120.0° |
| CAG | CBB | CAY | H11 | 118.9° | 120.0° |
| CAG | CBB | CAY | CAN | 98.4° | 89.8° |
| CAG | CBB | CAY | CAM | 81.0° | 90.1° |
| CAG | CBB | H10 | H11 | 123.1° | 120.0° |
| CBB | CAY | CAN | CAM | 179.4° | 179.8° |
| CBB | CAY | CAN | CAX | 173.2° | 180.0° |
| CBB | CAY | CAM | CAV | 178.4° | 180.0° |
| CAY | CBB | H10 | H11 | 123.1° | 120.0° |
| CBB | CAY | CAN | H12 | 6.8° | 0.1° |
| CBB | CAY | CAM | H13 | 1.6° | 0.1° |
| NAO | CAJ | CAW | H16 | 180.0° | 180.0° |
| CAJ | NAO | CAI | NAP | 0.2° | 0.1° |
| NAO | CAJ | CAW | CAX | 180.0° | 180.0° |
| NAO | CAJ | CAW | CAK | 0.5° | 0.3° |
| CAJ | NAO | CAI | H17 | 179.8° | 180.0° |
| CAI | NAO | CAJ | CAW | 0.2° | 0.1° |
| NAO | CAI | NAP | H17 | 180.0° | 179.9° |
| NAO | CAI | NAP | CAK | 0.2° | 0.4° |
| CAI | NAO | CAJ | H16 | 179.8° | 180.0° |
| CAY | CAN | CAX | H12 | 180.0° | 179.9° |
| CAY | CAN | CAX | CAW | 176.8° | 180.0° |
| CAY | CAN | CAX | CAL | 9.8° | 0.1° |
| CAN | CAY | CAM | CAV | 1.0° | 0.2° |
| CAN | CAY | CBB | H10 | 142.7° | 150.3° |
| CAN | CAY | CBB | H11 | 20.6° | 30.2° |
| CAN | CAY | CAM | H13 | 179.0° | 179.7° |
| CAN | CAX | CAW | CAJ | 11.9° | 0.3° |
| CAX | CAN | CAY | CAM | 6.2° | 0.2° |
| CAN | CAX | CAW | CAL | 167.1° | 180.0° |
| CAN | CAX | CAW | CAK | 168.6° | 180.0° |
| CAN | CAX | CAL | CAV | 8.3° | 0.3° |
| CAN | CAX | CAL | H15 | 171.8° | 180.0° |
| CAJ | CAW | CAX | CAK | 179.4° | 179.7° |
| CAJ | CAW | CAK | NAP | 0.5° | 0.5° |
| CAJ | CAW | CAX | CAL | 155.1° | 179.7° |
| CAJ | CAW | CAK | H18 | 179.5° | 179.7° |
| CAI | NAP | CAK | CAW | 0.2° | 0.6° |
| CAI | NAP | CAK | H18 | 179.9° | 179.7° |
| CAY | CAM | CAV | H13 | 180.0° | 179.9° |
| CAY | CAM | CAV | CAL | 0.5° | 0.0° |
| CAM | CAY | CBB | H10 | 37.9° | 29.9° |
| CAM | CAY | CBB | H11 | 160.1° | 150.0° |
| CAM | CAY | CAN | H12 | 173.8° | 179.7° |
| CAY | CAM | CAV | H14 | 179.5° | 180.0° |
| CAX | CAW | CAK | NAP | 180.0° | 179.8° |
| CAW | CAX | CAL | CAV | 175.3° | 179.7° |
| CAW | CAX | CAN | H12 | 3.2° | 0.0° |
| CAW | CAX | CAL | H15 | 4.7° | 0.0° |
| CAX | CAW | CAJ | H16 | 0.0° | 0.0° |
| CAX | CAW | CAK | H18 | 0.1° | 0.0° |
| CAW | CAK | NAP | H18 | 180.0° | 179.7° |
| CAK | CAW | CAX | CAL | 24.3° | 0.0° |
| CAK | CAW | CAJ | H16 | 179.4° | 179.8° |
| CAK | NAP | CAI | H17 | 179.8° | 179.7° |
| CAX | CAL | CAV | CAM | 3.1° | 0.3° |
| CAX | CAL | CAV | H15 | 180.0° | 179.7° |
| CAL | CAX | CAN | H12 | 170.2° | 180.0° |
| CAX | CAL | CAV | H14 | 176.9° | 179.7° |
| CAM | CAV | CAL | H14 | 180.0° | 180.0° |
| CAM | CAV | CAL | H15 | 176.9° | 180.0° |
| CAL | CAV | CAM | H13 | 179.5° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAO | H4 | 58.6° | 60.0° |
| H1 | CAA | CAO | H5 | 58.6° | 60.0° |
| H2 | CAA | CAO | H4 | 61.4° | 60.0° |
| H2 | CAA | CAO | H5 | 178.6° | 180.0° |
| H3 | CAA | CAO | H4 | 178.6° | 180.0° |
| H3 | CAA | CAO | H5 | 61.4° | 60.0° |
| H13 | CAM | CAV | H14 | 0.6° | 0.1° |
| H14 | CAV | CAL | H15 | 3.1° | 0.0° |
