BXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| CL7 | C3 | sing | 1.74Å | 1.72Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C6 | N8 | sing | 1.40Å | 1.45Å | |
| N12 | N8 | sing | 1.41Å | 1.35Å | Aromatic |
| N8 | C9 | sing | 1.35Å | 1.38Å | Aromatic |
| N10 | C9 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | N10 | sing | 1.28Å | 1.35Å | Aromatic |
| N12 | N11 | doub | 1.29Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| N15 | C14 | sing | 1.47Å | 1.45Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 1.01Å | 1.00Å | |
| N15 | HN1A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.7° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 118.3° | 119.8° |
| C1 | C6 | N8 | 121.8° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | CL7 | 121.9° | 120.0° |
| C4 | C3 | CL7 | 118.3° | 119.9° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | C13 | 113.8° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C13 | C5 | C6 | 125.1° | 120.0° |
| C5 | C13 | C14 | 118.5° | 109.5° |
| C5 | C13 | H13 | 106.5° | 109.5° |
| C5 | C13 | H13A | 106.6° | 109.5° |
| C5 | C6 | N8 | 120.0° | 120.1° |
| C6 | N8 | N12 | 125.3° | 127.4° |
| C6 | N8 | C9 | 129.3° | 127.4° |
| N12 | N8 | C9 | 105.3° | 105.2° |
| N8 | N12 | N11 | 107.9° | 106.7° |
| N8 | C9 | N10 | 110.9° | 107.3° |
| N8 | C9 | H9 | 124.5° | 126.4° |
| N10 | C9 | H9 | 124.5° | 126.3° |
| C9 | N10 | N11 | 105.5° | 110.6° |
| N10 | N11 | N12 | 110.2° | 110.2° |
| C14 | C13 | H13 | 106.6° | 109.5° |
| C14 | C13 | H13A | 106.5° | 109.5° |
| C13 | C14 | N15 | 107.1° | 109.5° |
| C13 | C14 | H14 | 110.3° | 109.5° |
| C13 | C14 | H14A | 110.3° | 109.5° |
| H13 | C13 | H13A | 112.3° | 109.5° |
| N15 | C14 | H14 | 110.2° | 109.5° |
| N15 | C14 | H14A | 110.2° | 109.5° |
| C14 | N15 | HN15 | 109.5° | 111.0° |
| C14 | N15 | HN1A | 109.5° | 111.0° |
| H14 | C14 | H14A | 108.7° | 109.4° |
| HN15 | N15 | HN1A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.6° | 179.8° |
| C1 | C6 | C5 | C4 | 1.2° | 0.5° |
| C1 | C6 | C5 | C13 | 177.1° | 179.8° |
| C1 | C6 | C5 | N8 | 179.6° | 179.6° |
| C1 | C6 | N8 | N12 | 61.3° | 179.2° |
| C1 | C6 | N8 | C9 | 122.6° | 0.4° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C1 | C2 | C3 | CL7 | 178.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C6 | N8 | 179.1° | 179.9° |
| H1 | C1 | C2 | C3 | 179.6° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H1 | C1 | C6 | C5 | 179.5° | 179.7° |
| H1 | C1 | C6 | N8 | 0.9° | 0.2° |
| C2 | C3 | C4 | CL7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.1° |
| C2 | C3 | C4 | H4 | 178.2° | 180.0° |
| H2 | C2 | C3 | C4 | 178.9° | 180.0° |
| H2 | C2 | C3 | CL7 | 1.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C13 | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.3° |
| CL7 | C3 | C4 | C5 | 178.2° | 179.9° |
| CL7 | C3 | C4 | H4 | 1.8° | 0.0° |
| C4 | C5 | C13 | C6 | 176.1° | 179.8° |
| C4 | C5 | C6 | N8 | 178.4° | 179.9° |
| C4 | C5 | C13 | C14 | 94.9° | 95.0° |
| C4 | C5 | C13 | H13 | 25.1° | 25.0° |
| C4 | C5 | C13 | H13A | 145.1° | 145.0° |
| H4 | C4 | C5 | C13 | 1.8° | 0.0° |
| H4 | C4 | C5 | C6 | 178.2° | 179.8° |
| C13 | C5 | C6 | N8 | 2.5° | 0.2° |
| C5 | C13 | C14 | H13 | 120.0° | 120.0° |
| C5 | C13 | C14 | H13A | 120.0° | 120.0° |
| C5 | C13 | H13 | H13A | 116.3° | 120.0° |
| C5 | C13 | C14 | N15 | 158.5° | 180.0° |
| C5 | C13 | C14 | H14 | 38.5° | 60.0° |
| C5 | C13 | C14 | H14A | 81.6° | 59.9° |
| C5 | C6 | N8 | N12 | 118.3° | 0.4° |
| C5 | C6 | N8 | C9 | 57.8° | 180.0° |
| C6 | C5 | C13 | C14 | 89.0° | 85.3° |
| C6 | C5 | C13 | H13 | 151.0° | 154.7° |
| C6 | C5 | C13 | H13A | 31.0° | 34.8° |
| C6 | N8 | N12 | C9 | 176.9° | 179.7° |
| C6 | N8 | C9 | N10 | 178.0° | 180.0° |
| C6 | N8 | C9 | H9 | 2.0° | 0.1° |
| C6 | N8 | N12 | N11 | 177.7° | 179.8° |
| N12 | N8 | C9 | N10 | 1.3° | 0.3° |
| N12 | N8 | C9 | H9 | 178.7° | 179.8° |
| N8 | N12 | N11 | N10 | 0.2° | 0.5° |
| N8 | C9 | N10 | H9 | 180.0° | 180.0° |
| N8 | C9 | N10 | N11 | 1.1° | 0.0° |
| C9 | N8 | N12 | N11 | 0.8° | 0.5° |
| C9 | N10 | N11 | N12 | 0.6° | 0.3° |
| H9 | C9 | N10 | N11 | 178.8° | 179.9° |
| C14 | C13 | H13 | H13A | 116.3° | 120.0° |
| C13 | C14 | N15 | H14 | 120.0° | 120.0° |
| C13 | C14 | N15 | H14A | 120.0° | 120.1° |
| C13 | C14 | H14 | H14A | 121.0° | 120.0° |
| C13 | C14 | N15 | HN15 | 180.0° | 56.0° |
| C13 | C14 | N15 | HN1A | 60.0° | 179.9° |
| H13 | C13 | C14 | N15 | 81.6° | 60.0° |
| H13 | C13 | C14 | H14 | 158.4° | 180.0° |
| H13 | C13 | C14 | H14A | 38.4° | 60.0° |
| H13A | C13 | C14 | N15 | 38.5° | 60.0° |
| H13A | C13 | C14 | H14 | 81.5° | 60.0° |
| H13A | C13 | C14 | H14A | 158.4° | 180.0° |
| N15 | C14 | H14 | H14A | 120.9° | 120.0° |
| C14 | N15 | HN15 | HN1A | 120.0° | 123.9° |
| H14 | C14 | N15 | HN15 | 60.0° | 64.0° |
| H14 | C14 | N15 | HN1A | 180.0° | 60.0° |
| H14A | C14 | N15 | HN15 | 60.0° | 176.1° |
| H14A | C14 | N15 | HN1A | 60.0° | 60.0° |
