5H3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | doub | 1.34Å | 1.43Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C02 | S01 | sing | 1.71Å | 1.73Å | Aromatic |
| C04 | C05 | doub | 1.36Å | 1.37Å | Aromatic |
| S01 | C05 | sing | 1.76Å | 1.75Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.50Å | |
| C06 | N08 | doub | 1.31Å | 1.33Å | |
| C06 | N07 | sing | 1.38Å | 1.34Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.45Å | Aromatic |
| N07 | C11 | sing | 1.40Å | 1.35Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | N18 | sing | 1.47Å | 1.47Å | |
| N18 | C19 | sing | 1.47Å | 1.48Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | F23 | sing | 1.35Å | 1.35Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C26 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| N18 | H9 | sing | 1.01Å | 1.00Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N07 | H17 | sing | 0.97Å | 1.00Å | |
| N08 | H18 | sing | 0.97Å | 1.00Å | |
| C02 | H19 | sing | 1.08Å | 1.08Å | |
| C03 | H20 | sing | 1.08Å | 1.08Å | |
| C04 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 117.9° | 115.0° |
| C03 | C02 | S01 | 104.6° | 111.0° |
| C03 | C02 | H19 | 127.7° | 124.5° |
| C02 | C03 | H20 | 121.1° | 122.5° |
| C03 | C04 | C05 | 111.3° | 113.3° |
| C04 | C03 | H20 | 121.1° | 122.5° |
| C03 | C04 | H21 | 124.3° | 123.3° |
| C02 | S01 | C05 | 95.9° | 91.5° |
| S01 | C02 | H19 | 127.7° | 124.5° |
| C04 | C05 | S01 | 110.2° | 109.2° |
| C04 | C05 | C06 | 135.1° | 125.4° |
| C05 | C04 | H21 | 124.3° | 123.4° |
| S01 | C05 | C06 | 114.7° | 125.4° |
| C05 | C06 | N08 | 121.7° | 120.0° |
| C05 | C06 | N07 | 120.2° | 120.0° |
| N08 | C06 | N07 | 118.0° | 120.0° |
| C06 | N08 | H18 | 112.0° | 120.0° |
| C06 | N07 | C11 | 120.8° | 120.0° |
| C06 | N07 | H17 | 119.6° | 120.0° |
| C13 | C12 | C11 | 123.7° | 120.0° |
| C12 | C13 | C14 | 117.5° | 120.0° |
| C12 | C13 | H14 | 121.2° | 120.0° |
| C13 | C12 | H15 | 118.1° | 120.0° |
| C12 | C11 | N07 | 124.1° | 120.1° |
| C12 | C11 | C16 | 118.9° | 119.8° |
| C11 | C12 | H15 | 118.2° | 120.0° |
| C13 | C14 | C15 | 117.5° | 120.2° |
| C13 | C14 | H13 | 121.2° | 119.9° |
| C14 | C13 | H14 | 121.2° | 120.0° |
| N07 | C11 | C16 | 117.0° | 120.1° |
| C11 | N07 | H17 | 119.6° | 120.0° |
| C11 | C16 | C15 | 118.5° | 119.9° |
| C11 | C16 | H16 | 120.7° | 120.0° |
| C14 | C15 | C16 | 123.9° | 120.1° |
| C14 | C15 | C17 | 119.4° | 120.0° |
| C15 | C14 | H13 | 121.3° | 119.9° |
| C16 | C15 | C17 | 116.7° | 120.0° |
| C15 | C16 | H16 | 120.7° | 120.0° |
| C15 | C17 | N18 | 109.2° | 109.4° |
| C15 | C17 | H11 | 109.5° | 109.4° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C17 | N18 | C19 | 118.8° | 111.0° |
| C17 | N18 | H9 | 107.1° | 111.0° |
| N18 | C17 | H11 | 109.6° | 109.5° |
| N18 | C17 | H12 | 109.6° | 109.5° |
| N18 | C19 | C20 | 111.1° | 109.5° |
| N18 | C19 | H7 | 109.0° | 109.5° |
| N18 | C19 | H8 | 109.1° | 109.5° |
| C19 | N18 | H9 | 107.1° | 111.0° |
| C19 | C20 | C21 | 113.4° | 109.4° |
| C19 | C20 | H5 | 108.5° | 109.5° |
| C19 | C20 | H6 | 108.5° | 109.5° |
| C20 | C19 | H7 | 109.1° | 109.5° |
| C20 | C19 | H8 | 109.1° | 109.5° |
| C25 | C26 | C21 | 121.2° | 120.1° |
| C26 | C25 | C24 | 118.8° | 120.0° |
| C26 | C25 | H2 | 120.6° | 120.0° |
| C25 | C26 | H4 | 119.4° | 120.0° |
| C26 | C21 | C20 | 120.1° | 120.0° |
| C26 | C21 | C22 | 120.2° | 120.0° |
| C21 | C26 | H4 | 119.4° | 119.9° |
| C25 | C24 | C23 | 119.9° | 120.0° |
| C25 | C24 | H1 | 120.1° | 120.0° |
| C24 | C25 | H2 | 120.6° | 120.0° |
| C20 | C21 | C22 | 119.7° | 120.0° |
| C21 | C20 | H5 | 108.5° | 109.4° |
| C21 | C20 | H6 | 108.5° | 109.6° |
| C21 | C22 | C23 | 119.0° | 120.0° |
| C21 | C22 | H3 | 120.5° | 120.0° |
| C24 | C23 | C22 | 120.9° | 120.0° |
| C24 | C23 | F23 | 119.8° | 120.0° |
| C23 | C24 | H1 | 120.0° | 120.1° |
| C22 | C23 | F23 | 119.3° | 120.1° |
| C23 | C22 | H3 | 120.5° | 120.0° |
| H5 | C20 | H6 | 109.4° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H20 | 180.0° | 179.7° |
| C03 | C02 | S01 | H19 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 1.5° | 0.5° |
| C03 | C02 | S01 | C05 | 2.1° | 0.0° |
| C02 | C03 | C04 | H21 | 178.5° | 180.0° |
| C04 | C03 | C02 | S01 | 2.4° | 0.3° |
| C03 | C04 | C05 | H21 | 180.0° | 179.5° |
| C03 | C04 | C05 | S01 | 0.2° | 0.5° |
| C03 | C04 | C05 | C06 | 179.1° | 179.8° |
| C04 | C03 | C02 | H19 | 177.6° | 179.8° |
| C02 | S01 | C05 | C04 | 1.4° | 0.3° |
| C02 | S01 | C05 | C06 | 179.4° | 180.0° |
| S01 | C02 | C03 | H20 | 177.6° | 180.0° |
| C04 | C05 | S01 | C06 | 179.2° | 179.7° |
| C04 | C05 | C06 | N08 | 143.7° | 0.3° |
| C04 | C05 | C06 | N07 | 38.1° | 179.7° |
| C05 | C04 | C03 | H20 | 178.5° | 179.8° |
| S01 | C05 | C06 | N08 | 37.4° | 180.0° |
| S01 | C05 | C06 | N07 | 140.8° | 0.1° |
| C05 | S01 | C02 | H19 | 177.9° | 180.0° |
| S01 | C05 | C04 | H21 | 179.8° | 180.0° |
| C05 | C06 | N08 | N07 | 178.3° | 180.0° |
| C05 | C06 | N07 | C11 | 23.1° | 174.0° |
| C05 | C06 | N07 | H17 | 157.0° | 6.0° |
| C05 | C06 | N08 | H18 | 178.3° | 173.7° |
| C06 | C05 | C04 | H21 | 0.9° | 0.3° |
| N08 | C06 | N07 | C11 | 155.2° | 6.0° |
| N08 | C06 | N07 | H17 | 24.7° | 174.0° |
| C06 | N07 | C11 | C12 | 39.7° | 140.6° |
| C06 | N07 | C11 | H17 | 180.0° | 180.0° |
| C06 | N07 | C11 | C16 | 141.5° | 39.7° |
| N07 | C06 | N08 | H18 | 0.0° | 6.2° |
| C13 | C12 | C11 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | N07 | 179.3° | 180.0° |
| C13 | C12 | C11 | C16 | 0.6° | 0.3° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C11 | N07 | C16 | 178.8° | 179.7° |
| C12 | C11 | C16 | C15 | 0.4° | 0.6° |
| C11 | C12 | C13 | H14 | 179.1° | 180.0° |
| C12 | C11 | C16 | H16 | 179.6° | 179.7° |
| C12 | C11 | N07 | H17 | 140.3° | 39.4° |
| C13 | C14 | C15 | H13 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.3° |
| C13 | C14 | C15 | C17 | 179.1° | 180.0° |
| C14 | C13 | C12 | H15 | 179.1° | 180.0° |
| N07 | C11 | C16 | C15 | 178.4° | 179.7° |
| N07 | C11 | C12 | H15 | 0.7° | 0.0° |
| N07 | C11 | C16 | H16 | 1.6° | 0.0° |
| C11 | C16 | C15 | C14 | 1.0° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C11 | C16 | C15 | C17 | 179.5° | 179.7° |
| C16 | C11 | C12 | H15 | 179.4° | 179.7° |
| C16 | C11 | N07 | H17 | 38.5° | 140.3° |
| C14 | C15 | C16 | C17 | 178.5° | 179.7° |
| C14 | C15 | C17 | N18 | 58.9° | 90.0° |
| C14 | C15 | C17 | H11 | 61.1° | 30.0° |
| C14 | C15 | C17 | H12 | 178.8° | 150.0° |
| C15 | C14 | C13 | H14 | 179.7° | 180.0° |
| C14 | C15 | C16 | H16 | 179.0° | 179.7° |
| C16 | C15 | C17 | N18 | 122.6° | 90.3° |
| C16 | C15 | C17 | H11 | 117.4° | 149.7° |
| C16 | C15 | C17 | H12 | 2.6° | 29.7° |
| C16 | C15 | C14 | H13 | 179.4° | 179.7° |
| C15 | C17 | N18 | H11 | 119.9° | 119.9° |
| C15 | C17 | N18 | H12 | 120.0° | 120.0° |
| C15 | C17 | N18 | C19 | 173.8° | 180.0° |
| C15 | C17 | N18 | H9 | 52.5° | 56.0° |
| C15 | C17 | H11 | H12 | 120.1° | 120.0° |
| C17 | C15 | C14 | H13 | 0.9° | 0.0° |
| C17 | C15 | C16 | H16 | 0.5° | 0.0° |
| C17 | N18 | C19 | H9 | 121.3° | 123.9° |
| C17 | N18 | C19 | C20 | 177.5° | 180.0° |
| C17 | N18 | C19 | H7 | 57.3° | 60.0° |
| C17 | N18 | C19 | H8 | 62.2° | 60.0° |
| N18 | C17 | H11 | H12 | 120.2° | 120.1° |
| N18 | C19 | C20 | H7 | 120.2° | 120.0° |
| N18 | C19 | C20 | H8 | 120.3° | 120.0° |
| N18 | C19 | C20 | C21 | 168.3° | 179.9° |
| N18 | C19 | C20 | H5 | 71.1° | 60.0° |
| N18 | C19 | C20 | H6 | 47.7° | 60.0° |
| N18 | C19 | H7 | H8 | 119.2° | 120.0° |
| C19 | N18 | C17 | H11 | 66.2° | 60.0° |
| C19 | N18 | C17 | H12 | 53.9° | 60.0° |
| C19 | C20 | C21 | C26 | 85.6° | 90.0° |
| C19 | C20 | C21 | H5 | 120.6° | 120.0° |
| C19 | C20 | C21 | H6 | 120.6° | 120.0° |
| C19 | C20 | C21 | C22 | 96.1° | 90.1° |
| C19 | C20 | H5 | H6 | 118.2° | 120.0° |
| C20 | C19 | H7 | H8 | 119.3° | 120.0° |
| C20 | C19 | N18 | H9 | 61.2° | 56.0° |
| C25 | C26 | C21 | H4 | 180.0° | 179.9° |
| C26 | C25 | C24 | H2 | 180.0° | 180.0° |
| C25 | C26 | C21 | C20 | 179.2° | 179.7° |
| C25 | C26 | C21 | C22 | 0.9° | 0.2° |
| C26 | C25 | C24 | C23 | 0.3° | 0.0° |
| C26 | C25 | C24 | H1 | 179.7° | 180.0° |
| C21 | C26 | C25 | C24 | 0.1° | 0.2° |
| C26 | C21 | C20 | C22 | 178.3° | 179.9° |
| C26 | C21 | C22 | C23 | 1.2° | 0.1° |
| C21 | C26 | C25 | H2 | 179.9° | 179.8° |
| C26 | C21 | C22 | H3 | 178.8° | 180.0° |
| C26 | C21 | C20 | H5 | 153.8° | 29.9° |
| C26 | C21 | C20 | H6 | 35.0° | 150.0° |
| C25 | C24 | C23 | H1 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.0° | 0.3° |
| C25 | C24 | C23 | F23 | 179.3° | 180.0° |
| C24 | C25 | C26 | H4 | 179.9° | 179.9° |
| C20 | C21 | C22 | C23 | 179.5° | 180.0° |
| C20 | C21 | C22 | H3 | 0.5° | 0.1° |
| C20 | C21 | C26 | H4 | 0.8° | 0.1° |
| C21 | C20 | H5 | H6 | 118.2° | 120.1° |
| C21 | C20 | C19 | H7 | 48.1° | 60.0° |
| C21 | C20 | C19 | H8 | 71.4° | 60.0° |
| C21 | C22 | C23 | C24 | 0.8° | 0.3° |
| C21 | C22 | C23 | H3 | 180.0° | 180.0° |
| C21 | C22 | C23 | F23 | 179.9° | 180.0° |
| C22 | C21 | C26 | H4 | 179.1° | 180.0° |
| C22 | C21 | C20 | H5 | 24.5° | 150.0° |
| C22 | C21 | C20 | H6 | 143.3° | 30.0° |
| C24 | C23 | C22 | F23 | 179.3° | 179.7° |
| C23 | C24 | C25 | H2 | 179.7° | 180.0° |
| C24 | C23 | C22 | H3 | 179.2° | 179.7° |
| C22 | C23 | C24 | H1 | 180.0° | 179.8° |
| F23 | C23 | C24 | H1 | 0.7° | 0.1° |
| F23 | C23 | C22 | H3 | 0.1° | 0.0° |
| H1 | C24 | C25 | H2 | 0.3° | 0.1° |
| H2 | C25 | C26 | H4 | 0.1° | 0.1° |
| H5 | C20 | C19 | H7 | 168.7° | 180.0° |
| H5 | C20 | C19 | H8 | 49.2° | 60.0° |
| H6 | C20 | C19 | H7 | 72.5° | 60.0° |
| H6 | C20 | C19 | H8 | 168.0° | 180.0° |
| H7 | C19 | N18 | H9 | 178.6° | 64.0° |
| H8 | C19 | N18 | H9 | 59.1° | 176.0° |
| H9 | N18 | C17 | H11 | 172.5° | 63.9° |
| H9 | N18 | C17 | H12 | 67.4° | 176.0° |
| H13 | C14 | C13 | H14 | 0.3° | 0.0° |
| H14 | C13 | C12 | H15 | 0.9° | 0.0° |
| H19 | C02 | C03 | H20 | 2.4° | 0.0° |
| H20 | C03 | C04 | H21 | 1.5° | 0.3° |
