A1BNE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C3 | sing | 1.43Å | 1.44Å | |
| O | C4 | sing | 1.36Å | 1.38Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | O1 | sing | 1.36Å | 1.38Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | O | C4 | 114.6° | 116.7° |
| O | C3 | C2 | 113.9° | 108.2° |
| O | C3 | H13 | 108.4° | 109.7° |
| O | C3 | H14 | 108.4° | 109.7° |
| O | C4 | C5 | 118.3° | 119.4° |
| O | C4 | C9 | 121.4° | 120.8° |
| C3 | C2 | C1 | 111.0° | 109.6° |
| C3 | C2 | O1 | 109.0° | 108.2° |
| C3 | C2 | H12 | 109.7° | 109.8° |
| C2 | C3 | H13 | 108.4° | 109.8° |
| C2 | C3 | H14 | 108.4° | 109.7° |
| C4 | C5 | C6 | 119.7° | 120.1° |
| C5 | C4 | C9 | 119.8° | 119.8° |
| C4 | C5 | H1 | 120.2° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H2 | 119.8° | 119.9° |
| C2 | C1 | N | 113.2° | 109.4° |
| C1 | C2 | O1 | 106.7° | 109.7° |
| C2 | C1 | H10 | 108.5° | 109.4° |
| C2 | C1 | H11 | 108.5° | 109.5° |
| C1 | C2 | H12 | 109.6° | 109.7° |
| C1 | N | C | 112.5° | 111.0° |
| C1 | N | H5 | 108.7° | 111.0° |
| N | C1 | H10 | 108.5° | 109.5° |
| N | C1 | H11 | 108.5° | 109.5° |
| C4 | C9 | O1 | 122.1° | 120.7° |
| C4 | C9 | C8 | 120.0° | 119.8° |
| C2 | O1 | C9 | 116.1° | 116.7° |
| O1 | C2 | H12 | 110.8° | 109.8° |
| C | N | H5 | 108.7° | 111.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| C6 | C7 | C8 | 120.2° | 120.1° |
| C7 | C6 | H2 | 119.8° | 120.0° |
| C6 | C7 | H3 | 119.9° | 119.9° |
| O1 | C9 | C8 | 117.6° | 119.4° |
| C9 | C8 | C7 | 119.6° | 120.1° |
| C9 | C8 | H4 | 120.2° | 120.0° |
| C8 | C7 | H3 | 119.9° | 119.9° |
| C7 | C8 | H4 | 120.2° | 120.0° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C3 | C2 | H13 | 120.7° | 119.7° |
| O | C3 | C2 | H14 | 120.7° | 119.6° |
| C3 | O | C4 | C5 | 170.8° | 163.0° |
| O | C3 | C2 | C1 | 63.3° | 179.4° |
| C3 | O | C4 | C9 | 16.7° | 17.3° |
| O | C3 | C2 | O1 | 54.0° | 59.8° |
| O | C3 | C2 | H12 | 175.5° | 60.0° |
| O | C3 | H13 | H14 | 118.0° | 120.5° |
| C4 | O | C3 | C2 | 40.9° | 46.2° |
| O | C4 | C5 | C9 | 172.6° | 179.7° |
| O | C4 | C5 | C6 | 178.0° | 179.6° |
| O | C4 | C9 | O1 | 6.5° | 0.6° |
| O | C4 | C9 | C8 | 178.5° | 179.6° |
| O | C4 | C5 | H1 | 2.0° | 0.4° |
| C4 | O | C3 | H13 | 79.8° | 166.0° |
| C4 | O | C3 | H14 | 161.5° | 73.5° |
| C3 | C2 | C1 | O1 | 118.6° | 118.7° |
| C3 | C2 | C1 | H12 | 121.3° | 120.6° |
| C3 | C2 | C1 | N | 169.1° | 176.3° |
| C3 | C2 | O1 | H12 | 120.8° | 119.8° |
| C3 | C2 | O1 | C9 | 43.3° | 46.3° |
| C3 | C2 | C1 | H10 | 48.5° | 63.8° |
| C3 | C2 | C1 | H11 | 70.3° | 56.3° |
| C2 | C3 | H13 | H14 | 118.0° | 120.6° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 2.2° | 0.0° |
| C5 | C4 | C9 | O1 | 178.8° | 179.8° |
| C5 | C4 | C9 | C8 | 6.1° | 0.0° |
| C4 | C5 | C6 | H2 | 177.8° | 179.9° |
| C6 | C5 | C4 | C9 | 5.4° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H3 | 179.7° | 179.9° |
| C2 | C1 | N | H10 | 120.6° | 120.0° |
| C2 | C1 | N | H11 | 120.6° | 120.0° |
| C1 | C2 | O1 | H12 | 119.3° | 120.6° |
| C2 | C1 | N | C | 74.6° | 180.0° |
| C1 | C2 | O1 | C9 | 76.7° | 165.9° |
| C2 | C1 | N | H5 | 165.0° | 56.0° |
| C2 | C1 | H10 | H11 | 118.3° | 120.0° |
| C1 | C2 | C3 | H13 | 176.1° | 60.9° |
| C1 | C2 | C3 | H14 | 57.4° | 59.7° |
| N | C1 | C2 | O1 | 72.3° | 65.0° |
| C1 | N | C | H5 | 120.4° | 124.0° |
| C1 | N | C | H7 | 180.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 60.0° |
| C1 | N | C | H9 | 60.0° | 180.0° |
| N | C1 | H10 | H11 | 118.3° | 120.0° |
| N | C1 | C2 | H12 | 47.8° | 55.6° |
| C4 | C9 | O1 | C2 | 21.5° | 17.5° |
| C4 | C9 | O1 | C8 | 175.2° | 179.8° |
| C4 | C9 | C8 | C7 | 3.6° | 0.0° |
| C9 | C4 | C5 | H1 | 174.6° | 179.9° |
| C4 | C9 | C8 | H4 | 176.3° | 180.0° |
| C2 | O1 | C9 | C8 | 163.4° | 162.7° |
| O1 | C2 | C1 | H10 | 167.2° | 55.0° |
| O1 | C2 | C1 | H11 | 48.3° | 175.0° |
| O1 | C2 | C3 | H13 | 66.7° | 179.5° |
| O1 | C2 | C3 | H14 | 174.6° | 59.9° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| C | N | C1 | H10 | 46.0° | 60.1° |
| C | N | C1 | H11 | 164.9° | 60.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | H1 | 177.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.5° | 180.0° |
| O1 | C9 | C8 | C7 | 178.9° | 179.8° |
| O1 | C9 | C8 | H4 | 1.1° | 0.2° |
| C9 | O1 | C2 | H12 | 164.0° | 73.5° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| H1 | C5 | C6 | H2 | 2.2° | 0.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.4° | 0.0° |
| H5 | N | C | H7 | 59.6° | 176.0° |
| H5 | N | C | H8 | 179.6° | 64.0° |
| H5 | N | C | H9 | 60.5° | 56.0° |
| H5 | N | C1 | H10 | 74.5° | 63.9° |
| H5 | N | C1 | H11 | 44.4° | 176.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | C2 | H12 | 72.8° | 175.6° |
| H11 | C1 | C2 | H12 | 168.4° | 64.4° |
| H12 | C2 | C3 | H13 | 54.8° | 59.7° |
| H12 | C2 | C3 | H14 | 63.9° | 179.7° |
