BBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C10 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | BR15 | sing | 1.89Å | 1.88Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | O9 | sing | 1.37Å | 1.36Å | |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | C8 | sing | 1.44Å | 1.45Å | |
| C8 | O9 | sing | 1.44Å | 1.44Å | |
| C10 | N11 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.40Å | Aromatic |
| N11 | C16 | sing | 1.47Å | 1.49Å | |
| N12 | C13 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C13 | N17 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| N17 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.2° | 120.0° |
| C1 | C2 | C3 | 122.4° | 119.9° |
| C1 | C2 | C10 | 119.9° | 120.1° |
| C2 | C1 | H1 | 120.9° | 120.0° |
| C1 | C6 | C5 | 120.8° | 119.9° |
| C1 | C6 | O7 | 132.0° | 131.4° |
| C6 | C1 | H1 | 120.9° | 120.0° |
| C3 | C2 | C10 | 117.6° | 120.1° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C2 | C3 | H3 | 119.0° | 120.0° |
| C2 | C10 | N11 | 126.6° | 126.3° |
| C2 | C10 | C14 | 126.1° | 126.3° |
| C3 | C4 | C5 | 116.6° | 120.2° |
| C3 | C4 | BR15 | 121.6° | 119.9° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C5 | C4 | BR15 | 121.8° | 119.9° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C4 | C5 | O9 | 131.2° | 131.3° |
| C6 | C5 | O9 | 108.9° | 108.6° |
| C5 | C6 | O7 | 107.2° | 108.6° |
| C5 | O9 | C8 | 107.9° | 105.5° |
| C6 | O7 | C8 | 108.4° | 105.5° |
| O7 | C8 | O9 | 105.6° | 103.7° |
| O7 | C8 | H8 | 110.8° | 110.5° |
| O7 | C8 | H8A | 110.8° | 110.6° |
| O9 | C8 | H8 | 110.8° | 110.6° |
| O9 | C8 | H8A | 110.8° | 110.6° |
| N11 | C10 | C14 | 107.3° | 107.4° |
| C10 | N11 | N12 | 112.4° | 107.9° |
| C10 | N11 | C16 | 133.4° | 126.1° |
| C10 | C14 | C13 | 103.9° | 107.8° |
| C10 | C14 | H14 | 128.1° | 126.1° |
| N12 | N11 | C16 | 114.2° | 126.1° |
| N11 | N12 | C13 | 101.4° | 108.5° |
| N11 | C16 | H16 | 109.5° | 109.5° |
| N11 | C16 | H16A | 109.5° | 109.4° |
| N11 | C16 | H16B | 109.5° | 109.5° |
| N12 | C13 | C14 | 114.9° | 108.5° |
| N12 | C13 | N17 | 122.7° | 125.8° |
| C14 | C13 | N17 | 122.4° | 125.8° |
| C13 | C14 | H14 | 128.0° | 126.1° |
| C13 | N17 | HN17 | 109.5° | 120.0° |
| C13 | N17 | HN1A | 109.5° | 120.0° |
| H8 | C8 | H8A | 108.1° | 110.6° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| HN17 | N17 | HN1A | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C10 | 179.6° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | O7 | 179.4° | 180.0° |
| C1 | C2 | C10 | N11 | 150.9° | 20.7° |
| C1 | C2 | C10 | C14 | 28.8° | 158.9° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C6 | C1 | C2 | C10 | 179.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | O7 | 179.3° | 179.9° |
| C1 | C6 | C5 | O9 | 179.6° | 180.0° |
| C1 | C6 | O7 | C8 | 170.7° | 162.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | BR15 | 179.8° | 180.0° |
| C3 | C2 | C10 | N11 | 28.7° | 159.2° |
| C3 | C2 | C10 | C14 | 151.6° | 21.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C10 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C10 | N11 | C14 | 179.7° | 179.7° |
| C2 | C10 | N11 | N12 | 179.9° | 179.9° |
| C2 | C10 | N11 | C16 | 0.4° | 0.1° |
| C2 | C10 | C14 | C13 | 179.9° | 179.9° |
| C10 | C2 | C1 | H1 | 0.4° | 0.3° |
| C10 | C2 | C3 | H3 | 0.0° | 0.1° |
| C2 | C10 | C14 | H14 | 0.1° | 0.2° |
| C3 | C4 | C5 | BR15 | 179.4° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | O9 | 179.9° | 180.0° |
| C4 | C5 | C6 | O9 | 179.8° | 180.0° |
| C4 | C5 | C6 | O7 | 179.5° | 180.0° |
| C4 | C5 | O9 | C8 | 170.8° | 162.7° |
| C5 | C4 | C3 | H3 | 179.5° | 180.0° |
| BR15 | C4 | C5 | C6 | 179.5° | 180.0° |
| BR15 | C4 | C5 | O9 | 0.7° | 0.0° |
| BR15 | C4 | C3 | H3 | 0.2° | 0.0° |
| C5 | C6 | O7 | C8 | 8.5° | 17.3° |
| C6 | C5 | O9 | C8 | 9.0° | 17.3° |
| C5 | C6 | C1 | H1 | 179.7° | 179.8° |
| O9 | C5 | C6 | O7 | 0.3° | 0.0° |
| C5 | O9 | C8 | O7 | 13.9° | 27.2° |
| C5 | O9 | C8 | H8 | 106.1° | 91.3° |
| C5 | O9 | C8 | H8A | 133.9° | 145.8° |
| C6 | O7 | C8 | O9 | 13.8° | 27.2° |
| O7 | C6 | C1 | H1 | 0.6° | 0.3° |
| C6 | O7 | C8 | H8 | 106.2° | 91.4° |
| C6 | O7 | C8 | H8A | 133.8° | 145.8° |
| O7 | C8 | O9 | H8 | 120.0° | 118.5° |
| O7 | C8 | O9 | H8A | 120.0° | 118.6° |
| O7 | C8 | H8 | H8A | 121.6° | 122.8° |
| O9 | C8 | H8 | H8A | 121.6° | 122.9° |
| C10 | N11 | N12 | C16 | 179.6° | 180.0° |
| C10 | N11 | N12 | C13 | 0.2° | 0.0° |
| N11 | C10 | C14 | C13 | 0.4° | 0.4° |
| N11 | C10 | C14 | H14 | 179.6° | 179.8° |
| C10 | N11 | C16 | H16 | 179.5° | 84.1° |
| C10 | N11 | C16 | H16A | 59.5° | 156.0° |
| C10 | N11 | C16 | H16B | 60.5° | 35.9° |
| C14 | C10 | N11 | N12 | 0.4° | 0.2° |
| C14 | C10 | N11 | C16 | 179.9° | 179.8° |
| C10 | C14 | C13 | N12 | 0.2° | 0.4° |
| C10 | C14 | C13 | H14 | 180.0° | 179.8° |
| C10 | C14 | C13 | N17 | 179.7° | 179.8° |
| N11 | N12 | C13 | C14 | 0.0° | 0.2° |
| N11 | N12 | C13 | N17 | 179.9° | 179.9° |
| N12 | N11 | C16 | H16 | 0.0° | 95.9° |
| N12 | N11 | C16 | H16A | 120.0° | 24.0° |
| N12 | N11 | C16 | H16B | 120.0° | 144.1° |
| C16 | N11 | N12 | C13 | 179.9° | 180.0° |
| N11 | C16 | H16 | H16A | 120.0° | 119.9° |
| N11 | C16 | H16 | H16B | 120.0° | 120.0° |
| N11 | C16 | H16A | H16B | 120.0° | 120.1° |
| N12 | C13 | C14 | N17 | 180.0° | 179.8° |
| N12 | C13 | C14 | H14 | 179.8° | 179.8° |
| N12 | C13 | N17 | HN17 | 0.0° | 0.1° |
| N12 | C13 | N17 | HN1A | 120.0° | 180.0° |
| C14 | C13 | N17 | HN17 | 179.9° | 179.7° |
| C14 | C13 | N17 | HN1A | 60.0° | 0.2° |
| N17 | C13 | C14 | H14 | 0.3° | 0.0° |
| C13 | N17 | HN17 | HN1A | 120.0° | 180.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
