BGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | N5 | doub | 1.31Å | 1.27Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.32Å | Aromatic |
| N5 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | N13 | sing | 1.36Å | 1.38Å | |
| C8 | C9 | sing | 1.47Å | 1.50Å | |
| N13 | C12 | doub | 1.31Å | 1.32Å | |
| C9 | O10 | doub | 1.22Å | 1.25Å | |
| C9 | N11 | sing | 1.35Å | 1.33Å | |
| C12 | N11 | sing | 1.36Å | 1.32Å | |
| C12 | N16 | sing | 1.37Å | 1.32Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C1 | N5 | 123.8° | 125.0° |
| N6 | C1 | N2 | 120.6° | 125.0° |
| C1 | N6 | HN61 | 109.5° | 120.0° |
| C1 | N6 | HN62 | 109.4° | 120.0° |
| N5 | C1 | N2 | 114.8° | 110.0° |
| C1 | N5 | C4 | 106.6° | 109.8° |
| C1 | N2 | C3 | 105.1° | 107.2° |
| C1 | N2 | HN2 | 127.4° | 126.5° |
| N5 | C4 | C3 | 106.0° | 107.0° |
| N5 | C4 | C15 | 131.3° | 132.9° |
| N2 | C3 | C4 | 107.2° | 106.1° |
| N2 | C3 | C7 | 131.8° | 133.4° |
| C3 | N2 | HN2 | 127.4° | 126.4° |
| C3 | C4 | C15 | 122.6° | 120.2° |
| C4 | C3 | C7 | 120.8° | 120.5° |
| C4 | C15 | C14 | 117.3° | 119.7° |
| C4 | C15 | H15 | 121.4° | 120.2° |
| C3 | C7 | C8 | 116.4° | 119.5° |
| C3 | C7 | H7 | 121.8° | 120.2° |
| C15 | C14 | C8 | 119.7° | 119.7° |
| C15 | C14 | N13 | 121.1° | 121.3° |
| C14 | C15 | H15 | 121.4° | 120.1° |
| C7 | C8 | C14 | 123.0° | 120.4° |
| C7 | C8 | C9 | 121.2° | 121.5° |
| C8 | C7 | H7 | 121.8° | 120.2° |
| C8 | C14 | N13 | 118.9° | 119.0° |
| C14 | C8 | C9 | 115.8° | 118.1° |
| C14 | N13 | C12 | 122.3° | 121.5° |
| C8 | C9 | O10 | 120.3° | 121.2° |
| C8 | C9 | N11 | 118.8° | 117.7° |
| N13 | C12 | N11 | 122.1° | 123.1° |
| N13 | C12 | N16 | 118.6° | 118.4° |
| O10 | C9 | N11 | 120.8° | 121.2° |
| C9 | N11 | C12 | 122.0° | 120.6° |
| C9 | N11 | HN11 | 119.0° | 119.7° |
| N11 | C12 | N16 | 119.1° | 118.4° |
| C12 | N11 | HN11 | 119.0° | 119.7° |
| C12 | N16 | H161 | 111.4° | 120.0° |
| C12 | N16 | H162 | 124.3° | 120.0° |
| HN61 | N6 | HN62 | 109.5° | 120.0° |
| H161 | N16 | H162 | 124.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C1 | N5 | N2 | 169.8° | 179.5° |
| N6 | C1 | N5 | C4 | 172.6° | 180.0° |
| N6 | C1 | N2 | C3 | 169.6° | 180.0° |
| N6 | C1 | N2 | HN2 | 10.4° | 0.3° |
| C1 | N6 | HN61 | HN62 | 120.0° | 179.9° |
| N5 | C1 | N2 | C3 | 0.5° | 0.5° |
| C1 | N5 | C4 | C3 | 4.9° | 0.3° |
| C1 | N5 | C4 | C15 | 178.6° | 179.7° |
| N5 | C1 | N2 | HN2 | 179.5° | 179.8° |
| N5 | C1 | N6 | HN61 | 105.8° | 0.1° |
| N5 | C1 | N6 | HN62 | 134.1° | 180.0° |
| N2 | C1 | N5 | C4 | 2.8° | 0.5° |
| C1 | N2 | C3 | HN2 | 180.0° | 179.7° |
| C1 | N2 | C3 | C4 | 3.6° | 0.3° |
| C1 | N2 | C3 | C7 | 177.7° | 179.7° |
| N2 | C1 | N6 | HN61 | 63.4° | 179.5° |
| N2 | C1 | N6 | HN62 | 56.6° | 0.6° |
| N5 | C4 | C3 | N2 | 5.2° | 0.0° |
| N5 | C4 | C3 | C15 | 176.9° | 180.0° |
| N5 | C4 | C3 | C7 | 179.9° | 180.0° |
| N5 | C4 | C15 | C14 | 175.9° | 180.0° |
| N5 | C4 | C15 | H15 | 4.1° | 0.1° |
| N2 | C3 | C4 | C7 | 174.9° | 180.0° |
| N2 | C3 | C4 | C15 | 177.9° | 180.0° |
| N2 | C3 | C7 | C8 | 179.2° | 180.0° |
| N2 | C3 | C7 | H7 | 0.8° | 0.0° |
| C3 | C4 | C15 | C14 | 0.2° | 0.0° |
| C4 | C3 | C7 | C8 | 5.7° | 0.0° |
| C4 | C3 | N2 | HN2 | 176.4° | 180.0° |
| C4 | C3 | C7 | H7 | 174.3° | 180.0° |
| C3 | C4 | C15 | H15 | 179.8° | 179.9° |
| C15 | C4 | C3 | C7 | 2.9° | 0.0° |
| C4 | C15 | C14 | H15 | 180.0° | 179.9° |
| C4 | C15 | C14 | C8 | 0.2° | 0.0° |
| C4 | C15 | C14 | N13 | 174.5° | 180.0° |
| C3 | C7 | C8 | H7 | 180.0° | 180.0° |
| C3 | C7 | C8 | C14 | 5.8° | 0.0° |
| C3 | C7 | C8 | C9 | 172.3° | 180.0° |
| C7 | C3 | N2 | HN2 | 2.3° | 0.0° |
| C15 | C14 | C8 | C7 | 2.9° | 0.0° |
| C15 | C14 | C8 | N13 | 174.9° | 180.0° |
| C15 | C14 | C8 | C9 | 175.3° | 180.0° |
| C15 | C14 | N13 | C12 | 174.5° | 180.0° |
| C7 | C8 | C14 | C9 | 178.2° | 180.0° |
| C7 | C8 | C14 | N13 | 177.8° | 180.0° |
| C7 | C8 | C9 | O10 | 5.5° | 0.1° |
| C7 | C8 | C9 | N11 | 176.5° | 179.9° |
| C8 | C14 | N13 | C12 | 0.3° | 0.1° |
| C14 | C8 | C9 | O10 | 176.2° | 179.9° |
| C14 | C8 | C9 | N11 | 1.8° | 0.1° |
| C14 | C8 | C7 | H7 | 174.2° | 180.0° |
| C8 | C14 | C15 | H15 | 179.8° | 179.9° |
| N13 | C14 | C8 | C9 | 0.4° | 0.0° |
| C14 | N13 | C12 | N11 | 0.3° | 0.1° |
| C14 | N13 | C12 | N16 | 175.0° | 180.0° |
| N13 | C14 | C15 | H15 | 5.4° | 0.0° |
| C8 | C9 | O10 | N11 | 177.9° | 179.8° |
| C8 | C9 | N11 | C12 | 2.5° | 0.1° |
| C9 | C8 | C7 | H7 | 7.7° | 0.0° |
| C8 | C9 | N11 | HN11 | 177.5° | 180.0° |
| N13 | C12 | N11 | C9 | 1.8° | 0.2° |
| N13 | C12 | N11 | N16 | 174.7° | 179.9° |
| N13 | C12 | N16 | H161 | 2.6° | 0.0° |
| N13 | C12 | N16 | H162 | 177.5° | 180.0° |
| N13 | C12 | N11 | HN11 | 178.2° | 180.0° |
| O10 | C9 | N11 | C12 | 175.5° | 180.0° |
| O10 | C9 | N11 | HN11 | 4.5° | 0.2° |
| C9 | N11 | C12 | HN11 | 180.0° | 179.8° |
| C9 | N11 | C12 | N16 | 176.5° | 179.9° |
| N11 | C12 | N16 | H161 | 177.4° | 180.0° |
| N11 | C12 | N16 | H162 | 2.6° | 0.0° |
| C12 | N16 | H161 | H162 | 180.0° | 180.0° |
| N16 | C12 | N11 | HN11 | 3.5° | 0.1° |
