BB4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C8 | sing | 1.89Å | 2.05Å | |
| N1 | C13 | sing | 1.35Å | 1.44Å | |
| N1 | O14 | sing | 1.42Å | 1.41Å | |
| O2 | C13 | doub | 1.21Å | 1.26Å | |
| N3 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C11 | sing | 1.38Å | 1.30Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.41Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.56Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.47Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.48Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.68Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C8 | C7 | 117.3° | 119.8° |
| BR | C8 | C9 | 126.6° | 119.8° |
| C13 | N1 | O14 | 129.1° | 120.1° |
| N1 | C13 | O2 | 121.6° | 120.0° |
| N1 | C13 | C12 | 118.4° | 120.0° |
| C13 | N1 | HN1 | 115.5° | 120.0° |
| O14 | N1 | HN1 | 115.5° | 119.9° |
| N1 | O14 | HO14 | 109.5° | 114.1° |
| O2 | C13 | C12 | 120.0° | 120.0° |
| C4 | N3 | C11 | 107.0° | 109.8° |
| N3 | C4 | C5 | 117.1° | 110.0° |
| C4 | N3 | HN3 | 126.5° | 125.1° |
| N3 | C4 | H4 | 121.4° | 125.0° |
| N3 | C11 | C6 | 105.2° | 107.1° |
| N3 | C11 | C10 | 130.8° | 133.4° |
| C11 | N3 | HN3 | 126.5° | 125.1° |
| C4 | C5 | C6 | 99.1° | 106.9° |
| C4 | C5 | C12 | 126.0° | 126.5° |
| C5 | C4 | H4 | 121.5° | 125.0° |
| C6 | C5 | C12 | 134.9° | 126.5° |
| C5 | C6 | C7 | 132.4° | 133.9° |
| C5 | C6 | C11 | 111.5° | 106.1° |
| C5 | C12 | C13 | 123.9° | 109.5° |
| C5 | C12 | H12 | 104.9° | 109.5° |
| C5 | C12 | H12A | 104.9° | 109.5° |
| C7 | C6 | C11 | 116.0° | 120.0° |
| C6 | C7 | C8 | 122.9° | 119.6° |
| C6 | C7 | H7 | 118.6° | 120.2° |
| C6 | C11 | C10 | 124.0° | 119.5° |
| C7 | C8 | C9 | 116.1° | 120.4° |
| C8 | C7 | H7 | 118.6° | 120.2° |
| C8 | C9 | C10 | 122.2° | 120.7° |
| C8 | C9 | H9 | 118.9° | 119.7° |
| C9 | C10 | C11 | 118.7° | 119.9° |
| C10 | C9 | H9 | 118.9° | 119.7° |
| C9 | C10 | H10 | 120.6° | 120.0° |
| C11 | C10 | H10 | 120.6° | 120.1° |
| C13 | C12 | H12 | 104.9° | 109.5° |
| C13 | C12 | H12A | 104.9° | 109.5° |
| H12 | C12 | H12A | 113.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C8 | C7 | C6 | 177.4° | 180.0° |
| BR | C8 | C7 | C9 | 177.7° | 179.9° |
| BR | C8 | C9 | C10 | 175.9° | 180.0° |
| BR | C8 | C7 | H7 | 2.6° | 0.1° |
| BR | C8 | C9 | H9 | 4.2° | 0.0° |
| C13 | N1 | O14 | HN1 | 180.0° | 179.7° |
| N1 | C13 | O2 | C12 | 179.4° | 180.0° |
| N1 | C13 | C12 | C5 | 116.1° | 180.0° |
| N1 | C13 | C12 | H12 | 123.9° | 60.0° |
| N1 | C13 | C12 | H12A | 3.9° | 60.0° |
| C13 | N1 | O14 | HO14 | 0.6° | 180.0° |
| O14 | N1 | C13 | O2 | 1.2° | 0.0° |
| O14 | N1 | C13 | C12 | 179.5° | 180.0° |
| O2 | C13 | C12 | C5 | 64.5° | 0.0° |
| O2 | C13 | N1 | HN1 | 178.9° | 179.7° |
| O2 | C13 | C12 | H12 | 55.5° | 120.0° |
| O2 | C13 | C12 | H12A | 175.5° | 120.0° |
| C4 | N3 | C11 | HN3 | 180.0° | 179.8° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | C12 | 178.3° | 180.0° |
| C4 | N3 | C11 | C6 | 1.1° | 0.0° |
| C4 | N3 | C11 | C10 | 179.2° | 180.0° |
| C11 | N3 | C4 | C5 | 0.6° | 0.0° |
| N3 | C11 | C6 | C5 | 1.4° | 0.0° |
| N3 | C11 | C6 | C7 | 178.3° | 180.0° |
| N3 | C11 | C6 | C10 | 179.7° | 180.0° |
| N3 | C11 | C10 | C9 | 176.9° | 180.0° |
| C11 | N3 | C4 | H4 | 179.4° | 179.9° |
| N3 | C11 | C10 | H10 | 3.1° | 0.1° |
| C4 | C5 | C6 | C12 | 178.4° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | C11 | 1.0° | 0.0° |
| C4 | C5 | C12 | C13 | 106.1° | 95.0° |
| C5 | C4 | N3 | HN3 | 179.4° | 179.8° |
| C4 | C5 | C12 | H12 | 14.0° | 25.0° |
| C4 | C5 | C12 | H12A | 133.9° | 145.0° |
| C5 | C6 | C7 | C11 | 179.6° | 180.0° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C5 | C6 | C11 | C10 | 178.9° | 180.0° |
| C6 | C5 | C12 | C13 | 75.9° | 85.0° |
| C6 | C5 | C4 | H4 | 179.8° | 179.9° |
| C5 | C6 | C7 | H7 | 0.2° | 0.1° |
| C6 | C5 | C12 | H12 | 164.1° | 154.9° |
| C6 | C5 | C12 | H12A | 44.1° | 35.0° |
| C12 | C5 | C6 | C7 | 3.0° | 0.0° |
| C12 | C5 | C6 | C11 | 177.4° | 180.0° |
| C5 | C12 | C13 | H12 | 120.0° | 120.1° |
| C5 | C12 | C13 | H12A | 120.0° | 120.0° |
| C12 | C5 | C4 | H4 | 1.7° | 0.1° |
| C5 | C12 | H12 | H12A | 114.0° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C7 | C6 | C11 | C10 | 1.4° | 0.0° |
| C11 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C11 | C10 | C9 | 2.7° | 0.0° |
| C6 | C11 | N3 | HN3 | 178.8° | 179.8° |
| C11 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C11 | C10 | H10 | 177.3° | 179.9° |
| C7 | C8 | C9 | C10 | 1.6° | 0.0° |
| C7 | C8 | C9 | H9 | 178.3° | 179.9° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 2.8° | 0.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C9 | C10 | H10 | 177.2° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C11 | N3 | HN3 | 0.8° | 0.2° |
| C11 | C10 | C9 | H9 | 177.2° | 179.9° |
| C12 | C13 | N1 | HN1 | 0.5° | 0.3° |
| C13 | C12 | H12 | H12A | 114.0° | 120.0° |
| HN1 | N1 | O14 | HO14 | 179.5° | 0.3° |
| HN3 | N3 | C4 | H4 | 0.7° | 0.3° |
| H9 | C9 | C10 | H10 | 2.8° | 0.0° |
