0SB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.47Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| F22 | C20 | sing | 1.40Å | 1.37Å | |
| C1 | N24 | sing | 1.40Å | 1.42Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| F21 | C20 | sing | 1.40Å | 1.36Å | |
| N24 | C26 | sing | 1.47Å | 1.48Å | |
| C26 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | N29 | sing | 1.47Å | 1.48Å | |
| C4 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C20 | F23 | sing | 1.40Å | 1.35Å | |
| C20 | C17 | sing | 1.51Å | 1.50Å | |
| N29 | C28 | sing | 1.47Å | 1.46Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N8 | sing | 1.33Å | 1.39Å | Aromatic |
| C17 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N8 | C10 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N13 | sing | 1.39Å | 1.41Å | |
| C14 | N13 | sing | 1.39Å | 1.40Å | |
| C14 | N16 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | N16 | sing | 1.32Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| N29 | H18 | sing | 1.01Å | 1.00Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C5 | C6 | 120.3° | 120.2° |
| C5 | C3 | C1 | 120.3° | 120.1° |
| C5 | C3 | H2 | 119.8° | 120.0° |
| C3 | C5 | H3 | 119.9° | 119.8° |
| C5 | C6 | C4 | 119.7° | 120.0° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 120.2° | 120.0° |
| C3 | C1 | N24 | 123.2° | 120.0° |
| C3 | C1 | C2 | 118.5° | 120.0° |
| C1 | C3 | H2 | 119.8° | 119.9° |
| N24 | C25 | C27 | 113.2° | 109.4° |
| C25 | N24 | C1 | 123.6° | 111.0° |
| C25 | N24 | C26 | 110.7° | 110.9° |
| N24 | C25 | H20 | 108.5° | 109.6° |
| N24 | C25 | H21 | 108.5° | 109.5° |
| C25 | C27 | N29 | 112.5° | 109.4° |
| C25 | C27 | H11 | 108.7° | 109.5° |
| C25 | C27 | H12 | 108.7° | 109.5° |
| C27 | C25 | H20 | 108.5° | 109.4° |
| C27 | C25 | H21 | 108.5° | 109.4° |
| C6 | C4 | C2 | 119.3° | 119.8° |
| C6 | C4 | C7 | 125.1° | 120.1° |
| C4 | C6 | H4 | 120.1° | 120.0° |
| F22 | C20 | F21 | 109.5° | 109.5° |
| F22 | C20 | F23 | 109.5° | 109.4° |
| F22 | C20 | C17 | 113.0° | 109.5° |
| N24 | C1 | C2 | 118.3° | 120.0° |
| C1 | N24 | C26 | 122.4° | 111.0° |
| C1 | C2 | C4 | 121.8° | 119.8° |
| C1 | C2 | H1 | 119.1° | 120.2° |
| F21 | C20 | F23 | 108.7° | 109.5° |
| F21 | C20 | C17 | 109.3° | 109.5° |
| N24 | C26 | C28 | 109.2° | 109.4° |
| N24 | C26 | H14 | 109.6° | 109.5° |
| N24 | C26 | H15 | 109.5° | 109.5° |
| C26 | C28 | N29 | 108.4° | 109.4° |
| C28 | C26 | H14 | 109.5° | 109.5° |
| C28 | C26 | H15 | 109.6° | 109.5° |
| C26 | C28 | H16 | 109.8° | 109.4° |
| C26 | C28 | H17 | 109.7° | 109.5° |
| C27 | N29 | C28 | 113.0° | 110.9° |
| N29 | C27 | H11 | 108.7° | 109.5° |
| N29 | C27 | H12 | 108.7° | 109.4° |
| C27 | N29 | H18 | 108.6° | 111.0° |
| C2 | C4 | C7 | 115.4° | 120.1° |
| C4 | C2 | H1 | 119.1° | 120.1° |
| C4 | C7 | C9 | 121.2° | 119.7° |
| C4 | C7 | N8 | 119.2° | 119.7° |
| F23 | C20 | C17 | 106.7° | 109.5° |
| C20 | C17 | C15 | 121.5° | 120.7° |
| C20 | C17 | C19 | 117.4° | 120.8° |
| N29 | C28 | H16 | 109.7° | 109.5° |
| N29 | C28 | H17 | 109.7° | 109.5° |
| C28 | N29 | H18 | 108.6° | 110.9° |
| C9 | C7 | N8 | 119.3° | 120.6° |
| C7 | C9 | C11 | 119.5° | 119.3° |
| C7 | C9 | H13 | 120.3° | 120.4° |
| C7 | N8 | C10 | 121.0° | 121.5° |
| C15 | C17 | C19 | 121.0° | 118.5° |
| C17 | C15 | C14 | 118.9° | 119.0° |
| C17 | C15 | H8 | 120.5° | 120.5° |
| C17 | C19 | C18 | 119.6° | 119.3° |
| C17 | C19 | H10 | 120.2° | 120.3° |
| C9 | C11 | C12 | 120.8° | 118.6° |
| C9 | C11 | H5 | 119.6° | 120.8° |
| C11 | C9 | H13 | 120.2° | 120.3° |
| C15 | C14 | N13 | 124.9° | 119.7° |
| C15 | C14 | N16 | 119.8° | 120.6° |
| C14 | C15 | H8 | 120.5° | 120.5° |
| N8 | C10 | C12 | 119.7° | 120.7° |
| N8 | C10 | N13 | 121.8° | 119.7° |
| C19 | C18 | N16 | 120.0° | 120.9° |
| C19 | C18 | H9 | 120.0° | 119.5° |
| C18 | C19 | H10 | 120.2° | 120.4° |
| C11 | C12 | C10 | 119.6° | 119.3° |
| C12 | C11 | H5 | 119.6° | 120.7° |
| C11 | C12 | H6 | 120.2° | 120.4° |
| C12 | C10 | N13 | 118.4° | 119.6° |
| C10 | C12 | H6 | 120.2° | 120.4° |
| C10 | N13 | C14 | 127.7° | 120.0° |
| C10 | N13 | H7 | 116.1° | 120.1° |
| N13 | C14 | N16 | 115.3° | 119.7° |
| C14 | N13 | H7 | 116.2° | 120.0° |
| C14 | N16 | C18 | 120.6° | 121.6° |
| N16 | C18 | H9 | 120.0° | 119.6° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.5° |
| H20 | C25 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C3 | C1 | H2 | 180.0° | 180.0° |
| C3 | C5 | C6 | C4 | 1.6° | 0.3° |
| C5 | C3 | C1 | N24 | 178.7° | 180.0° |
| C5 | C3 | C1 | C2 | 0.1° | 0.3° |
| C3 | C5 | C6 | H4 | 178.4° | 180.0° |
| C6 | C5 | C3 | C1 | 0.3° | 0.0° |
| C5 | C6 | C4 | H4 | 180.0° | 179.7° |
| C5 | C6 | C4 | C2 | 2.7° | 0.3° |
| C5 | C6 | C4 | C7 | 177.1° | 179.7° |
| C6 | C5 | C3 | H2 | 179.7° | 180.0° |
| C3 | C1 | N24 | C25 | 12.6° | 123.5° |
| C3 | C1 | N24 | C2 | 178.6° | 179.7° |
| C3 | C1 | N24 | C26 | 144.9° | 0.3° |
| C3 | C1 | C2 | C4 | 1.3° | 0.3° |
| C3 | C1 | C2 | H1 | 178.7° | 179.7° |
| C1 | C3 | C5 | H3 | 179.7° | 180.0° |
| N24 | C25 | C27 | H20 | 120.6° | 120.0° |
| N24 | C25 | C27 | H21 | 120.5° | 120.0° |
| C25 | N24 | C1 | C26 | 157.6° | 123.8° |
| C25 | N24 | C1 | C2 | 165.9° | 56.2° |
| C25 | N24 | C26 | C28 | 60.4° | 59.3° |
| N24 | C25 | C27 | N29 | 44.9° | 58.4° |
| N24 | C25 | C27 | H11 | 165.4° | 61.6° |
| N24 | C25 | C27 | H12 | 75.5° | 178.3° |
| C25 | N24 | C26 | H14 | 179.7° | 179.3° |
| C25 | N24 | C26 | H15 | 59.6° | 60.6° |
| N24 | C25 | H20 | H21 | 118.3° | 120.1° |
| C27 | C25 | N24 | C1 | 149.1° | 176.8° |
| C27 | C25 | N24 | C26 | 51.0° | 59.3° |
| C25 | C27 | N29 | H11 | 120.4° | 120.0° |
| C25 | C27 | N29 | H12 | 120.4° | 120.0° |
| C25 | C27 | N29 | C28 | 49.7° | 59.3° |
| C25 | C27 | H11 | H12 | 118.6° | 120.1° |
| C25 | C27 | N29 | H18 | 70.8° | 64.5° |
| C27 | C25 | H20 | H21 | 118.3° | 120.0° |
| C6 | C4 | C2 | C1 | 2.6° | 0.0° |
| C6 | C4 | C2 | C7 | 174.9° | 180.0° |
| C6 | C4 | C7 | C9 | 24.8° | 0.0° |
| C6 | C4 | C7 | N8 | 161.0° | 179.8° |
| C6 | C4 | C2 | H1 | 177.4° | 180.0° |
| C4 | C6 | C5 | H3 | 178.4° | 179.7° |
| F22 | C20 | F21 | F23 | 119.6° | 119.9° |
| F22 | C20 | F21 | C17 | 124.3° | 120.1° |
| F22 | C20 | F23 | C17 | 122.6° | 120.0° |
| F22 | C20 | C17 | C15 | 21.1° | 29.9° |
| F22 | C20 | C17 | C19 | 161.4° | 150.0° |
| C1 | N24 | C26 | C28 | 139.5° | 176.8° |
| N24 | C1 | C2 | C4 | 180.0° | 180.0° |
| N24 | C1 | C2 | H1 | 0.0° | 0.1° |
| N24 | C1 | C3 | H2 | 1.3° | 0.1° |
| C1 | N24 | C26 | H14 | 19.6° | 56.8° |
| C1 | N24 | C26 | H15 | 100.5° | 63.2° |
| C1 | N24 | C25 | H20 | 90.3° | 56.8° |
| C1 | N24 | C25 | H21 | 28.6° | 63.3° |
| C2 | C1 | N24 | C26 | 36.5° | 180.0° |
| C1 | C2 | C4 | H1 | 180.0° | 180.0° |
| C1 | C2 | C4 | C7 | 177.5° | 180.0° |
| C2 | C1 | C3 | H2 | 179.9° | 179.7° |
| F21 | C20 | F23 | C17 | 117.8° | 120.0° |
| F21 | C20 | C17 | C15 | 143.3° | 150.0° |
| F21 | C20 | C17 | C19 | 39.2° | 29.9° |
| N24 | C26 | C28 | H14 | 120.0° | 120.0° |
| N24 | C26 | C28 | H15 | 119.9° | 120.0° |
| N24 | C26 | C28 | N29 | 64.1° | 58.4° |
| N24 | C26 | H14 | H15 | 120.1° | 120.1° |
| N24 | C26 | C28 | H16 | 55.7° | 61.5° |
| N24 | C26 | C28 | H17 | 176.0° | 178.4° |
| C26 | N24 | C25 | H20 | 69.5° | 179.3° |
| C26 | N24 | C25 | H21 | 171.6° | 60.6° |
| C26 | C28 | N29 | C27 | 58.9° | 59.3° |
| C26 | C28 | N29 | H16 | 119.9° | 119.9° |
| C26 | C28 | N29 | H17 | 119.8° | 120.0° |
| C28 | C26 | H14 | H15 | 120.2° | 120.0° |
| C26 | C28 | H16 | H17 | 120.5° | 120.1° |
| C26 | C28 | N29 | H18 | 61.6° | 64.6° |
| C27 | N29 | C28 | H18 | 120.5° | 123.8° |
| N29 | C27 | H11 | H12 | 118.6° | 120.0° |
| C27 | N29 | C28 | H16 | 61.0° | 60.6° |
| C27 | N29 | C28 | H17 | 178.7° | 179.3° |
| N29 | C27 | C25 | H20 | 75.6° | 178.4° |
| N29 | C27 | C25 | H21 | 165.5° | 61.6° |
| C2 | C4 | C7 | C9 | 149.8° | 180.0° |
| C2 | C4 | C7 | N8 | 24.4° | 0.2° |
| C2 | C4 | C6 | H4 | 177.3° | 180.0° |
| C4 | C7 | C9 | N8 | 174.2° | 179.8° |
| C4 | C7 | C9 | C11 | 177.0° | 180.0° |
| C4 | C7 | N8 | C10 | 177.3° | 180.0° |
| C7 | C4 | C2 | H1 | 2.5° | 0.0° |
| C7 | C4 | C6 | H4 | 2.9° | 0.0° |
| C4 | C7 | C9 | H13 | 3.0° | 0.1° |
| F23 | C20 | C17 | C15 | 99.3° | 90.0° |
| F23 | C20 | C17 | C19 | 78.2° | 90.1° |
| C20 | C17 | C15 | C19 | 177.5° | 179.9° |
| C20 | C17 | C15 | C14 | 178.6° | 179.9° |
| C20 | C17 | C19 | C18 | 179.2° | 180.0° |
| C20 | C17 | C15 | H8 | 1.4° | 0.4° |
| C20 | C17 | C19 | H10 | 0.9° | 0.0° |
| C28 | N29 | C27 | H11 | 170.1° | 60.7° |
| C28 | N29 | C27 | H12 | 70.7° | 179.3° |
| N29 | C28 | C26 | H14 | 175.9° | 178.4° |
| N29 | C28 | C26 | H15 | 55.8° | 61.6° |
| N29 | C28 | H16 | H17 | 120.5° | 120.1° |
| C7 | C9 | C11 | H13 | 180.0° | 179.9° |
| C9 | C7 | N8 | C10 | 2.9° | 0.2° |
| C7 | C9 | C11 | C12 | 1.4° | 0.1° |
| C7 | C9 | C11 | H5 | 178.6° | 179.7° |
| N8 | C7 | C9 | C11 | 2.8° | 0.2° |
| C7 | N8 | C10 | C12 | 1.6° | 0.1° |
| C7 | N8 | C10 | N13 | 175.6° | 179.7° |
| N8 | C7 | C9 | H13 | 177.2° | 179.7° |
| C17 | C15 | C14 | H8 | 180.0° | 179.7° |
| C15 | C17 | C19 | C18 | 1.6° | 0.1° |
| C17 | C15 | C14 | N13 | 178.4° | 179.7° |
| C17 | C15 | C14 | N16 | 0.4° | 0.2° |
| C15 | C17 | C19 | H10 | 178.4° | 179.9° |
| C19 | C17 | C15 | C14 | 1.2° | 0.0° |
| C17 | C19 | C18 | H10 | 180.0° | 180.0° |
| C17 | C19 | C18 | N16 | 1.2° | 0.3° |
| C19 | C17 | C15 | H8 | 178.8° | 179.7° |
| C17 | C19 | C18 | H9 | 178.8° | 179.7° |
| C9 | C11 | C12 | H5 | 180.0° | 179.6° |
| C9 | C11 | C12 | C10 | 0.0° | 0.4° |
| C9 | C11 | C12 | H6 | 180.0° | 179.7° |
| C15 | C14 | N13 | C10 | 4.9° | 174.6° |
| C15 | C14 | N13 | N16 | 178.1° | 179.9° |
| C15 | C14 | N16 | C18 | 0.0° | 0.5° |
| C15 | C14 | N13 | H7 | 175.1° | 5.3° |
| N8 | C10 | C12 | C11 | 0.2° | 0.4° |
| N8 | C10 | C12 | N13 | 177.3° | 179.6° |
| N8 | C10 | N13 | C14 | 6.1° | 5.4° |
| N8 | C10 | C12 | H6 | 179.8° | 179.7° |
| N8 | C10 | N13 | H7 | 173.9° | 174.6° |
| C19 | C18 | N16 | C14 | 0.4° | 0.5° |
| C19 | C18 | N16 | H9 | 180.0° | 179.4° |
| C11 | C12 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C10 | N13 | 177.1° | 180.0° |
| C12 | C11 | C9 | H13 | 178.6° | 180.0° |
| C12 | C10 | N13 | C14 | 171.1° | 174.9° |
| C10 | C12 | C11 | H5 | 179.9° | 180.0° |
| C12 | C10 | N13 | H7 | 8.9° | 5.0° |
| C10 | N13 | C14 | H7 | 180.0° | 180.0° |
| C10 | N13 | C14 | N16 | 173.2° | 5.4° |
| N13 | C10 | C12 | H6 | 2.9° | 0.1° |
| N13 | C14 | N16 | C18 | 178.2° | 179.4° |
| N13 | C14 | C15 | H8 | 1.6° | 0.0° |
| N16 | C14 | N13 | H7 | 6.8° | 174.6° |
| N16 | C14 | C15 | H8 | 179.7° | 179.9° |
| C14 | N16 | C18 | H9 | 179.6° | 179.9° |
| N16 | C18 | C19 | H10 | 178.8° | 179.7° |
| H2 | C3 | C5 | H3 | 0.3° | 0.0° |
| H3 | C5 | C6 | H4 | 1.6° | 0.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.1° |
| H5 | C11 | C9 | H13 | 1.4° | 0.3° |
| H9 | C18 | C19 | H10 | 1.2° | 0.3° |
| H11 | C27 | N29 | H18 | 49.6° | 175.5° |
| H11 | C27 | C25 | H20 | 44.8° | 58.5° |
| H11 | C27 | C25 | H21 | 74.1° | 178.4° |
| H12 | C27 | N29 | H18 | 168.7° | 55.5° |
| H12 | C27 | C25 | H20 | 163.9° | 61.6° |
| H12 | C27 | C25 | H21 | 45.0° | 58.3° |
| H14 | C26 | C28 | H16 | 64.3° | 58.5° |
| H14 | C26 | C28 | H17 | 56.1° | 61.6° |
| H15 | C26 | C28 | H16 | 175.6° | 178.5° |
| H15 | C26 | C28 | H17 | 64.0° | 58.4° |
| H16 | C28 | N29 | H18 | 178.5° | 175.6° |
| H17 | C28 | N29 | H18 | 58.2° | 55.4° |
