B25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | doub | 1.30Å | 1.29Å | |
| N4 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| N4 | C1 | sing | 1.37Å | 1.29Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| C9 | N2 | sing | 1.38Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.29Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.33Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.29Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.48Å | 1.41Å | |
| N1 | O2 | sing | 1.22Å | 1.18Å | |
| N1 | O1 | doub | 1.22Å | 1.22Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H1N2 | sing | 0.97Å | 1.00Å | |
| N2 | H2N2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H1N3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C9 | C8 | 121.3° | 120.0° |
| N3 | C9 | N2 | 120.7° | 120.0° |
| C9 | N3 | H1N3 | 112.0° | 120.0° |
| C8 | N4 | C1 | 111.0° | 109.8° |
| N4 | C8 | C9 | 129.8° | 125.2° |
| N4 | C8 | C7 | 107.9° | 109.5° |
| C8 | N4 | HN4 | 124.5° | 125.1° |
| N4 | C1 | C2 | 135.4° | 133.3° |
| N4 | C1 | C6 | 106.0° | 107.4° |
| C1 | N4 | HN4 | 124.5° | 125.1° |
| C8 | C9 | N2 | 117.8° | 120.0° |
| C9 | C8 | C7 | 122.3° | 125.3° |
| C9 | N2 | H1N2 | 120.0° | 120.0° |
| C9 | N2 | H2N2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 124.5° | 119.9° |
| C2 | C1 | C6 | 118.5° | 119.3° |
| C1 | C2 | H2 | 117.8° | 120.1° |
| C2 | C3 | C4 | 118.4° | 120.6° |
| C3 | C2 | H2 | 117.7° | 120.1° |
| C2 | C3 | H3 | 120.8° | 119.7° |
| C8 | C7 | C6 | 103.2° | 106.9° |
| C8 | C7 | H7 | 128.4° | 126.5° |
| C1 | C6 | C7 | 112.0° | 106.4° |
| C1 | C6 | C5 | 120.6° | 119.8° |
| C3 | C4 | C5 | 116.5° | 120.6° |
| C3 | C4 | N1 | 118.7° | 119.7° |
| C4 | C3 | H3 | 120.8° | 119.7° |
| C7 | C6 | C5 | 127.5° | 133.8° |
| C6 | C7 | H7 | 128.4° | 126.6° |
| C6 | C5 | C4 | 121.4° | 119.8° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C5 | C4 | N1 | 124.7° | 119.7° |
| C4 | C5 | H5 | 119.3° | 120.2° |
| C4 | N1 | O2 | 119.1° | 120.0° |
| C4 | N1 | O1 | 122.4° | 120.0° |
| O2 | N1 | O1 | 118.4° | 120.0° |
| H1N2 | N2 | H2N2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C8 | N4 | 7.9° | 179.9° |
| N3 | C9 | C8 | N2 | 174.7° | 180.0° |
| N3 | C9 | C8 | C7 | 175.0° | 0.3° |
| N3 | C9 | N2 | H1N2 | 174.7° | 0.0° |
| N3 | C9 | N2 | H2N2 | 5.2° | 179.9° |
| C8 | N4 | C1 | HN4 | 180.0° | 180.0° |
| N4 | C8 | C9 | C7 | 177.1° | 179.6° |
| N4 | C8 | C9 | N2 | 177.3° | 0.1° |
| C8 | N4 | C1 | C2 | 177.1° | 179.7° |
| C8 | N4 | C1 | C6 | 0.4° | 0.0° |
| N4 | C8 | C7 | C6 | 1.9° | 0.4° |
| N4 | C8 | C7 | H7 | 178.1° | 180.0° |
| C1 | N4 | C8 | C9 | 179.0° | 180.0° |
| N4 | C1 | C2 | C6 | 177.3° | 179.7° |
| N4 | C1 | C2 | C3 | 178.1° | 179.7° |
| C1 | N4 | C8 | C7 | 1.6° | 0.3° |
| N4 | C1 | C6 | C7 | 0.9° | 0.2° |
| N4 | C1 | C6 | C5 | 179.4° | 179.7° |
| N4 | C1 | C2 | H2 | 1.9° | 0.3° |
| C9 | C8 | C7 | C6 | 179.6° | 179.9° |
| C8 | C9 | N2 | H1N2 | 0.0° | 180.0° |
| C8 | C9 | N2 | H2N2 | 180.0° | 0.1° |
| C8 | C9 | N3 | H1N3 | 174.6° | 180.0° |
| C9 | C8 | N4 | HN4 | 1.0° | 0.0° |
| C9 | C8 | C7 | H7 | 0.4° | 0.3° |
| N2 | C9 | C8 | C7 | 0.2° | 179.7° |
| C9 | N2 | H1N2 | H2N2 | 180.0° | 179.9° |
| N2 | C9 | N3 | H1N3 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C7 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | N4 | HN4 | 2.9° | 0.3° |
| C3 | C2 | C1 | C6 | 0.8° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C2 | C3 | C4 | N1 | 178.3° | 180.0° |
| C8 | C7 | C6 | C1 | 1.8° | 0.4° |
| C8 | C7 | C6 | H7 | 180.0° | 179.6° |
| C8 | C7 | C6 | C5 | 178.5° | 179.5° |
| C7 | C8 | N4 | HN4 | 178.4° | 179.7° |
| C1 | C6 | C7 | C5 | 179.7° | 179.9° |
| C1 | C6 | C5 | C4 | 1.8° | 0.1° |
| C6 | C1 | C2 | H2 | 179.2° | 180.0° |
| C6 | C1 | N4 | HN4 | 179.6° | 180.0° |
| C1 | C6 | C5 | H5 | 178.2° | 180.0° |
| C1 | C6 | C7 | H7 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C3 | C4 | C5 | N1 | 177.3° | 179.9° |
| C3 | C4 | N1 | O2 | 64.7° | 0.0° |
| C3 | C4 | N1 | O1 | 117.6° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 180.0° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C7 | C6 | C5 | C4 | 178.6° | 180.0° |
| C7 | C6 | C5 | H5 | 1.5° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | N1 | 178.8° | 180.0° |
| C5 | C6 | C7 | H7 | 1.5° | 0.1° |
| C5 | C4 | N1 | O2 | 118.1° | 179.9° |
| C5 | C4 | N1 | O1 | 59.6° | 0.0° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| C4 | N1 | O2 | O1 | 177.8° | 180.0° |
| N1 | C4 | C3 | H3 | 1.7° | 0.1° |
| N1 | C4 | C5 | H5 | 1.2° | 0.1° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
