5B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C1 | sing | 1.46Å | 1.42Å | Aromatic |
| C7 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.34Å | |
| C1 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.48Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C1 | 136.1° | 133.9° |
| C6 | C7 | C2 | 119.1° | 119.8° |
| C7 | C6 | C5 | 119.9° | 119.4° |
| C7 | C6 | H6 | 120.0° | 120.3° |
| C1 | C7 | C2 | 104.9° | 106.3° |
| C7 | C1 | N1 | 124.7° | 126.2° |
| C7 | C1 | N2 | 112.1° | 107.6° |
| C7 | C2 | C3 | 123.4° | 119.7° |
| C7 | C2 | N3 | 104.8° | 106.8° |
| C6 | C5 | C4 | 118.8° | 120.2° |
| C6 | C5 | C8 | 119.2° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.3° |
| N1 | C1 | N2 | 123.2° | 126.2° |
| C1 | N1 | HN1 | 109.5° | 119.9° |
| C1 | N1 | HN1A | 109.4° | 120.0° |
| C1 | N2 | N3 | 104.3° | 110.1° |
| C4 | C5 | C8 | 122.0° | 119.9° |
| C5 | C4 | C3 | 122.6° | 120.7° |
| C5 | C4 | H4 | 118.7° | 119.6° |
| C5 | C8 | C13 | 120.6° | 120.2° |
| C5 | C8 | C9 | 121.4° | 120.1° |
| C4 | C3 | C2 | 116.3° | 120.1° |
| C3 | C4 | H4 | 118.7° | 119.7° |
| C4 | C3 | H3 | 121.9° | 119.9° |
| C3 | C2 | N3 | 131.7° | 133.5° |
| C2 | C3 | H3 | 121.9° | 119.9° |
| C2 | N3 | N2 | 113.9° | 109.2° |
| C2 | N3 | HN3 | 123.0° | 125.4° |
| N2 | N3 | HN3 | 123.1° | 125.4° |
| C13 | C8 | C9 | 118.0° | 119.7° |
| C8 | C13 | C12 | 121.6° | 119.9° |
| C8 | C13 | H13 | 119.2° | 120.0° |
| C8 | C9 | C10 | 120.3° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.4° | 120.1° |
| C12 | C13 | H13 | 119.2° | 120.1° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.2° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| C12 | C11 | H11 | 119.9° | 119.9° |
| C11 | C10 | C9 | 120.5° | 120.1° |
| C10 | C11 | H11 | 119.8° | 119.9° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| HN1 | N1 | HN1A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C1 | C2 | 179.9° | 179.7° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C1 | N1 | 0.3° | 0.1° |
| C6 | C7 | C1 | N2 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | C8 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.6° |
| C6 | C7 | C2 | N3 | 179.8° | 180.0° |
| C1 | C7 | C6 | C5 | 179.7° | 179.9° |
| C7 | C1 | N1 | N2 | 179.3° | 180.0° |
| C1 | C7 | C2 | C3 | 179.8° | 179.7° |
| C1 | C7 | C2 | N3 | 0.3° | 0.2° |
| C7 | C1 | N2 | N3 | 0.4° | 0.2° |
| C1 | C7 | C6 | H6 | 0.3° | 0.1° |
| C7 | C1 | N1 | HN1 | 76.2° | 0.0° |
| C7 | C1 | N1 | HN1A | 163.8° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.3° |
| C2 | C7 | C1 | N1 | 179.8° | 179.8° |
| C2 | C7 | C1 | N2 | 0.5° | 0.3° |
| C7 | C2 | C3 | C4 | 0.2° | 0.5° |
| C7 | C2 | C3 | N3 | 179.4° | 179.3° |
| C7 | C2 | N3 | N2 | 0.0° | 0.1° |
| C2 | C7 | C6 | H6 | 179.7° | 179.7° |
| C7 | C2 | C3 | H3 | 179.8° | 179.7° |
| C7 | C2 | N3 | HN3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C8 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.1° |
| C6 | C5 | C8 | C13 | 40.0° | 180.0° |
| C6 | C5 | C8 | C9 | 139.3° | 0.2° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| N1 | C1 | N2 | N3 | 179.8° | 179.8° |
| C1 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| C1 | N2 | N3 | C2 | 0.3° | 0.0° |
| N2 | C1 | N1 | HN1 | 104.5° | 180.0° |
| N2 | C1 | N1 | HN1A | 15.5° | 0.0° |
| C1 | N2 | N3 | HN3 | 179.7° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C4 | C5 | C8 | C13 | 139.7° | 0.1° |
| C4 | C5 | C8 | C9 | 41.1° | 179.7° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C8 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C8 | C13 | C9 | 179.3° | 179.8° |
| C5 | C8 | C13 | C12 | 179.9° | 180.0° |
| C5 | C8 | C9 | C10 | 179.7° | 179.7° |
| C8 | C5 | C6 | H6 | 0.0° | 0.1° |
| C8 | C5 | C4 | H4 | 0.1° | 0.1° |
| C5 | C8 | C13 | H13 | 0.1° | 0.0° |
| C5 | C8 | C9 | H9 | 0.3° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | N3 | 179.6° | 179.8° |
| C3 | C2 | N3 | N2 | 179.5° | 179.5° |
| C2 | C3 | C4 | H4 | 179.8° | 179.7° |
| C3 | C2 | N3 | HN3 | 0.5° | 0.6° |
| C2 | N3 | N2 | HN3 | 180.0° | 179.9° |
| N3 | C2 | C3 | H3 | 0.4° | 0.4° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.9° | 0.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.6° |
| C8 | C13 | C12 | H12 | 179.1° | 180.0° |
| C13 | C8 | C9 | H9 | 179.6° | 179.8° |
| C9 | C8 | C13 | C12 | 0.8° | 0.3° |
| C8 | C9 | C10 | C11 | 0.1° | 0.6° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C13 | H13 | 179.2° | 179.8° |
| C8 | C9 | C10 | H10 | 179.9° | 179.7° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.3° |
| C11 | C12 | C13 | H13 | 179.1° | 180.0° |
| C12 | C11 | C10 | H10 | 179.8° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| H4 | C4 | C3 | H3 | 0.3° | 0.1° |
| H13 | C13 | C12 | H12 | 0.9° | 0.0° |
| H12 | C12 | C11 | H11 | 0.6° | 0.0° |
| H11 | C11 | C10 | H10 | 0.2° | 0.1° |
| H10 | C10 | C9 | H9 | 0.1° | 0.0° |
