BSU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | sing | 1.35Å | 1.35Å | |
| N7 | C5 | sing | 1.40Å | 1.38Å | |
| N7 | H22 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | sing | 1.35Å | 1.35Å | |
| C8 | O11 | doub | 1.22Å | 1.21Å | |
| N9 | C10 | sing | 1.40Å | 1.38Å | |
| N9 | H23 | sing | 0.97Å | 1.02Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C10 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.10Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | H141 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C5 | 124.7° | 120.0° |
| C8 | N7 | H22 | 118.8° | 120.0° |
| N7 | C8 | N9 | 117.9° | 120.0° |
| N7 | C8 | O11 | 120.9° | 120.0° |
| C5 | N7 | H22 | 116.4° | 120.0° |
| N7 | C5 | C4 | 122.0° | 120.1° |
| N7 | C5 | C6 | 118.6° | 120.1° |
| N9 | C8 | O11 | 121.0° | 120.0° |
| C8 | N9 | C10 | 124.8° | 120.0° |
| C8 | N9 | H23 | 118.7° | 120.0° |
| C10 | N9 | H23 | 116.5° | 120.0° |
| N9 | C10 | C16 | 122.2° | 120.1° |
| N9 | C10 | C12 | 118.4° | 120.0° |
| C4 | C5 | C6 | 119.4° | 119.8° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H41 | 119.2° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H61 | 120.1° | 120.1° |
| C3 | C4 | H41 | 120.2° | 120.1° |
| C4 | C3 | C2 | 119.9° | 120.1° |
| C4 | C3 | H31 | 120.2° | 120.0° |
| C2 | C3 | H31 | 119.9° | 119.9° |
| C3 | C2 | C1 | 119.9° | 120.1° |
| C3 | C2 | H21 | 120.1° | 119.9° |
| C1 | C2 | H21 | 120.1° | 120.0° |
| C2 | C1 | C6 | 119.9° | 120.0° |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C6 | C1 | H11 | 120.1° | 120.0° |
| C1 | C6 | H61 | 119.6° | 120.0° |
| C16 | C10 | C12 | 119.4° | 119.8° |
| C10 | C16 | C15 | 120.6° | 120.0° |
| C10 | C16 | H161 | 119.1° | 120.0° |
| C10 | C12 | C13 | 120.3° | 119.9° |
| C10 | C12 | H121 | 120.1° | 120.0° |
| C15 | C16 | H161 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H151 | 120.3° | 120.0° |
| C14 | C15 | H151 | 119.9° | 119.9° |
| C15 | C14 | C13 | 119.9° | 120.1° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.0° | 119.9° |
| C14 | C13 | C12 | 119.9° | 120.1° |
| C14 | C13 | H131 | 120.0° | 120.0° |
| C12 | C13 | H131 | 120.1° | 119.9° |
| C13 | C12 | H121 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N7 | C5 | H22 | 178.8° | 180.0° |
| N7 | C8 | N9 | O11 | 175.2° | 179.7° |
| N7 | C8 | N9 | C10 | 178.9° | 174.1° |
| N7 | C8 | N9 | H23 | 0.0° | 5.9° |
| C8 | N7 | C5 | C4 | 91.6° | 145.9° |
| C8 | N7 | C5 | C6 | 90.5° | 34.5° |
| C5 | N7 | C8 | N9 | 178.9° | 174.9° |
| C5 | N7 | C8 | O11 | 3.7° | 5.3° |
| N7 | C5 | C4 | C6 | 177.8° | 179.7° |
| N7 | C5 | C4 | C3 | 178.8° | 180.0° |
| N7 | C5 | C4 | H41 | 1.2° | 0.1° |
| N7 | C5 | C6 | C1 | 179.0° | 179.8° |
| N7 | C5 | C6 | H61 | 0.9° | 0.3° |
| H22 | N7 | C8 | N9 | 0.2° | 5.1° |
| H22 | N7 | C8 | O11 | 175.1° | 174.6° |
| H22 | N7 | C5 | C4 | 89.6° | 34.1° |
| H22 | N7 | C5 | C6 | 88.3° | 145.6° |
| C8 | N9 | C10 | H23 | 178.9° | 180.0° |
| C8 | N9 | C10 | C16 | 114.0° | 146.8° |
| C8 | N9 | C10 | C12 | 63.8° | 33.5° |
| O11 | C8 | N9 | C10 | 3.7° | 5.6° |
| O11 | C8 | N9 | H23 | 175.2° | 174.4° |
| N9 | C10 | C16 | C12 | 177.8° | 179.7° |
| N9 | C10 | C16 | C15 | 178.7° | 180.0° |
| N9 | C10 | C16 | H161 | 1.3° | 0.1° |
| N9 | C10 | C12 | C13 | 178.9° | 179.7° |
| N9 | C10 | C12 | H121 | 1.1° | 0.3° |
| H23 | N9 | C10 | C16 | 64.9° | 33.2° |
| H23 | N9 | C10 | C12 | 117.3° | 146.5° |
| C5 | C4 | C3 | H41 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C5 | C4 | C3 | H31 | 179.8° | 180.0° |
| C4 | C5 | C6 | C1 | 1.2° | 0.6° |
| C4 | C5 | C6 | H61 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C6 | C5 | C4 | H41 | 179.0° | 179.8° |
| C5 | C6 | C1 | C2 | 0.6° | 0.6° |
| C5 | C6 | C1 | H61 | 180.0° | 179.5° |
| C5 | C6 | C1 | H11 | 179.4° | 179.7° |
| C4 | C3 | C2 | H31 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | H21 | 179.7° | 180.0° |
| H41 | C4 | C3 | C2 | 179.7° | 179.9° |
| H41 | C4 | C3 | H31 | 0.2° | 0.1° |
| C3 | C2 | C1 | H21 | 179.9° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.3° |
| C3 | C2 | C1 | H11 | 179.8° | 180.0° |
| H31 | C3 | C2 | C1 | 179.6° | 180.0° |
| H31 | C3 | C2 | H21 | 0.3° | 0.0° |
| C2 | C1 | C6 | H11 | 180.0° | 179.8° |
| C2 | C1 | C6 | H61 | 179.4° | 180.0° |
| H21 | C2 | C1 | C6 | 179.9° | 179.7° |
| H21 | C2 | C1 | H11 | 0.1° | 0.0° |
| H11 | C1 | C6 | H61 | 0.6° | 0.2° |
| C10 | C16 | C15 | H161 | 180.0° | 179.9° |
| C10 | C16 | C15 | C14 | 0.2° | 0.0° |
| C10 | C16 | C15 | H151 | 179.8° | 179.9° |
| C16 | C10 | C12 | C13 | 1.1° | 0.6° |
| C16 | C10 | C12 | H121 | 179.0° | 180.0° |
| C12 | C10 | C16 | C15 | 1.0° | 0.3° |
| C12 | C10 | C16 | H161 | 179.1° | 179.8° |
| C10 | C12 | C13 | C14 | 0.4° | 0.5° |
| C10 | C12 | C13 | H121 | 180.0° | 179.4° |
| C10 | C12 | C13 | H131 | 179.6° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C16 | C15 | C14 | H141 | 179.4° | 180.0° |
| H161 | C16 | C15 | C14 | 179.8° | 179.9° |
| H161 | C16 | C15 | H151 | 0.2° | 0.0° |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.3° |
| C15 | C14 | C13 | H131 | 179.6° | 179.9° |
| H151 | C15 | C14 | C13 | 179.5° | 180.0° |
| H151 | C15 | C14 | H141 | 0.5° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | H121 | 179.7° | 180.0° |
| H141 | C14 | C13 | C12 | 179.6° | 179.8° |
| H141 | C14 | C13 | H131 | 0.4° | 0.0° |
| H131 | C13 | C12 | H121 | 0.4° | 0.2° |
