3RH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C1 | sing | 1.48Å | 1.51Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C2 | sing | 1.50Å | 1.50Å | |
| C2 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C4 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | N5 | sing | 1.38Å | 1.38Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N5 | HN5A | sing | 0.97Å | 1.00Å | |
| C7 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | C9 | sing | 1.51Å | 1.47Å | |
| C9 | C11 | sing | 1.50Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | C2 | 119.8° | 118.9° |
| C12 | C1 | N3 | 122.2° | 121.8° |
| C1 | C12 | C11 | 118.6° | 119.2° |
| C1 | C12 | C21 | 121.3° | 120.8° |
| C2 | C1 | N3 | 117.9° | 119.3° |
| C1 | C2 | C8 | 120.1° | 120.2° |
| C1 | C2 | C7 | 119.4° | 118.6° |
| C1 | N3 | C4 | 122.0° | 120.2° |
| C8 | C2 | C7 | 120.4° | 121.2° |
| C2 | C8 | C9 | 111.1° | 110.7° |
| C2 | C8 | H8 | 108.9° | 109.2° |
| C2 | C8 | H8A | 109.0° | 109.3° |
| C2 | C7 | N6 | 120.5° | 119.0° |
| C2 | C7 | H7 | 119.8° | 120.5° |
| N3 | C4 | N6 | 119.9° | 121.8° |
| N3 | C4 | N5 | 119.0° | 119.1° |
| N6 | C4 | N5 | 121.0° | 119.2° |
| C4 | N6 | C7 | 120.3° | 121.1° |
| C4 | N5 | HN5 | 109.5° | 120.0° |
| C4 | N5 | HN5A | 109.5° | 120.0° |
| HN5 | N5 | HN5A | 109.4° | 120.0° |
| N6 | C7 | H7 | 119.8° | 120.6° |
| C9 | C8 | H8 | 109.0° | 109.2° |
| C9 | C8 | H8A | 109.0° | 109.2° |
| C8 | C9 | C10 | 109.4° | 109.2° |
| C8 | C9 | C11 | 112.3° | 110.8° |
| C8 | C9 | H9 | 109.7° | 109.2° |
| H8 | C8 | H8A | 109.9° | 109.2° |
| C10 | C9 | C11 | 115.0° | 109.2° |
| C10 | C9 | H9 | 106.6° | 109.2° |
| C9 | C10 | C17 | 117.6° | 120.0° |
| C9 | C10 | C13 | 120.9° | 120.0° |
| C11 | C9 | H9 | 103.4° | 109.2° |
| C9 | C11 | C18 | 122.1° | 120.2° |
| C9 | C11 | C12 | 119.0° | 120.1° |
| C17 | C10 | C13 | 121.4° | 120.0° |
| C10 | C17 | C16 | 123.8° | 120.0° |
| C10 | C17 | H17 | 118.1° | 120.0° |
| C10 | C13 | C14 | 116.2° | 120.0° |
| C10 | C13 | H13 | 121.9° | 120.0° |
| C18 | C11 | C12 | 118.9° | 119.7° |
| C11 | C18 | C19 | 120.7° | 120.1° |
| C11 | C18 | H18 | 119.6° | 119.9° |
| C11 | C12 | C21 | 120.1° | 120.1° |
| C12 | C21 | C20 | 121.5° | 119.7° |
| C12 | C21 | H21 | 119.3° | 120.2° |
| C14 | C13 | H13 | 121.9° | 120.0° |
| C13 | C14 | C15 | 121.7° | 120.0° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C15 | C14 | H14 | 119.1° | 120.0° |
| C14 | C15 | C16 | 123.1° | 120.0° |
| C14 | C15 | H15 | 118.4° | 120.0° |
| C16 | C15 | H15 | 118.5° | 120.0° |
| C15 | C16 | C17 | 113.7° | 120.0° |
| C15 | C16 | H16 | 123.2° | 120.0° |
| C17 | C16 | H16 | 123.1° | 120.0° |
| C16 | C17 | H17 | 118.1° | 120.0° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | C20 | 120.5° | 120.3° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.7° | 119.8° |
| C19 | C20 | C21 | 118.3° | 120.1° |
| C19 | C20 | H20 | 120.9° | 119.9° |
| C21 | C20 | H20 | 120.9° | 120.0° |
| C20 | C21 | H21 | 119.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | C2 | N3 | 179.0° | 179.3° |
| C12 | C1 | C2 | C8 | 2.1° | 2.0° |
| C12 | C1 | C2 | C7 | 179.2° | 179.1° |
| C12 | C1 | N3 | C4 | 179.2° | 179.7° |
| C1 | C12 | C11 | C9 | 1.9° | 1.5° |
| C1 | C12 | C11 | C18 | 179.5° | 178.7° |
| C1 | C12 | C11 | C21 | 178.4° | 179.6° |
| C1 | C12 | C21 | C20 | 179.5° | 178.9° |
| C1 | C12 | C21 | H21 | 0.6° | 1.1° |
| C1 | C2 | C8 | C7 | 177.0° | 178.8° |
| C2 | C1 | N3 | C4 | 0.2° | 1.0° |
| C1 | C2 | C7 | N6 | 2.0° | 1.0° |
| C1 | C2 | C7 | H7 | 178.0° | 179.1° |
| C1 | C2 | C8 | C9 | 31.5° | 35.9° |
| C1 | C2 | C8 | H8 | 151.6° | 84.4° |
| C1 | C2 | C8 | H8A | 88.5° | 156.2° |
| C2 | C1 | C12 | C11 | 18.6° | 16.7° |
| C2 | C1 | C12 | C21 | 159.7° | 162.9° |
| N3 | C1 | C2 | C8 | 178.8° | 177.3° |
| N3 | C1 | C2 | C7 | 1.8° | 1.5° |
| C1 | N3 | C4 | N6 | 1.1° | 0.0° |
| C1 | N3 | C4 | N5 | 178.6° | 180.0° |
| N3 | C1 | C12 | C11 | 162.4° | 164.0° |
| N3 | C1 | C12 | C21 | 19.3° | 16.4° |
| C8 | C2 | C7 | N6 | 179.1° | 177.8° |
| C8 | C2 | C7 | H7 | 1.0° | 2.1° |
| C2 | C8 | C9 | H8 | 120.0° | 120.3° |
| C2 | C8 | C9 | H8A | 120.0° | 120.3° |
| C2 | C8 | H8 | H8A | 119.3° | 119.4° |
| C2 | C8 | C9 | C10 | 178.3° | 69.8° |
| C2 | C8 | C9 | C11 | 49.3° | 50.5° |
| C2 | C8 | C9 | H9 | 65.1° | 170.8° |
| C2 | C7 | N6 | C4 | 0.7° | 0.0° |
| C2 | C7 | N6 | H7 | 180.0° | 179.9° |
| C7 | C2 | C8 | C9 | 145.5° | 145.3° |
| C7 | C2 | C8 | H8 | 25.5° | 94.4° |
| C7 | C2 | C8 | H8A | 94.5° | 25.0° |
| N3 | C4 | N6 | N5 | 177.5° | 180.0° |
| N3 | C4 | N5 | HN5 | 0.0° | 0.0° |
| N3 | C4 | N5 | HN5A | 120.0° | 180.0° |
| N3 | C4 | N6 | C7 | 0.9° | 0.6° |
| N6 | C4 | N5 | HN5 | 177.5° | 180.0° |
| N6 | C4 | N5 | HN5A | 62.5° | 0.0° |
| C4 | N6 | C7 | H7 | 179.4° | 179.9° |
| C4 | N5 | HN5 | HN5A | 120.0° | 179.9° |
| N5 | C4 | N6 | C7 | 178.4° | 179.4° |
| C9 | C8 | H8 | H8A | 119.3° | 119.3° |
| C8 | C9 | C10 | C11 | 127.4° | 121.3° |
| C8 | C9 | C10 | H9 | 118.6° | 119.3° |
| C8 | C9 | C11 | H9 | 118.2° | 120.3° |
| C8 | C9 | C10 | C17 | 111.0° | 59.7° |
| C8 | C9 | C10 | C13 | 67.7° | 120.0° |
| C8 | C9 | C11 | C18 | 145.6° | 144.8° |
| C8 | C9 | C11 | C12 | 35.8° | 35.4° |
| H8 | C8 | C9 | C10 | 61.7° | 169.8° |
| H8 | C8 | C9 | C11 | 169.3° | 69.9° |
| H8 | C8 | C9 | H9 | 54.9° | 50.5° |
| H8A | C8 | C9 | C10 | 58.2° | 50.5° |
| H8A | C8 | C9 | C11 | 70.7° | 170.8° |
| H8A | C8 | C9 | H9 | 174.9° | 68.8° |
| C10 | C9 | C11 | H9 | 115.8° | 119.4° |
| C9 | C10 | C17 | C13 | 178.7° | 179.8° |
| C10 | C9 | C11 | C18 | 19.7° | 94.9° |
| C10 | C9 | C11 | C12 | 161.7° | 84.9° |
| C9 | C10 | C13 | C14 | 178.5° | 180.0° |
| C9 | C10 | C13 | H13 | 1.4° | 0.0° |
| C9 | C10 | C17 | C16 | 179.5° | 179.7° |
| C9 | C10 | C17 | H17 | 0.4° | 0.2° |
| C11 | C9 | C10 | C17 | 121.6° | 61.5° |
| C11 | C9 | C10 | C13 | 59.7° | 118.7° |
| C9 | C11 | C18 | C12 | 178.6° | 179.8° |
| C9 | C11 | C12 | C21 | 179.7° | 178.9° |
| C9 | C11 | C18 | C19 | 179.3° | 179.3° |
| C9 | C11 | C18 | H18 | 0.7° | 0.7° |
| H9 | C9 | C10 | C17 | 7.7° | 179.1° |
| H9 | C9 | C10 | C13 | 173.6° | 0.7° |
| H9 | C9 | C11 | C18 | 96.2° | 24.5° |
| H9 | C9 | C11 | C12 | 82.4° | 155.7° |
| C17 | C10 | C13 | C14 | 0.1° | 0.3° |
| C17 | C10 | C13 | H13 | 179.9° | 179.8° |
| C10 | C17 | C16 | C15 | 0.8° | 0.5° |
| C10 | C17 | C16 | H17 | 180.0° | 179.5° |
| C10 | C17 | C16 | H16 | 179.2° | 179.7° |
| C10 | C13 | C14 | H13 | 180.0° | 179.9° |
| C10 | C13 | C14 | C15 | 1.0° | 0.0° |
| C10 | C13 | C14 | H14 | 179.0° | 180.0° |
| C13 | C10 | C17 | C16 | 0.9° | 0.5° |
| C13 | C10 | C17 | H17 | 179.1° | 179.9° |
| C18 | C11 | C12 | C21 | 1.1° | 0.9° |
| C11 | C18 | C19 | H18 | 180.0° | 180.0° |
| C11 | C18 | C19 | C20 | 0.3° | 0.0° |
| C11 | C18 | C19 | H19 | 179.7° | 179.9° |
| C12 | C11 | C18 | C19 | 0.7° | 0.6° |
| C12 | C11 | C18 | H18 | 179.3° | 179.4° |
| C11 | C12 | C21 | C20 | 1.1° | 0.7° |
| C11 | C12 | C21 | H21 | 178.9° | 179.4° |
| C12 | C21 | C20 | C19 | 0.7° | 0.1° |
| C12 | C21 | C20 | H21 | 180.0° | 180.0° |
| C12 | C21 | C20 | H20 | 179.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | H15 | 179.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.0° | 180.0° |
| H13 | C13 | C14 | H14 | 1.0° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.0° | 180.0° |
| H14 | C14 | C15 | H15 | 1.0° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.1° | 179.9° |
| H15 | C15 | C16 | C17 | 179.9° | 179.8° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.9° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.3° |
| C18 | C19 | C20 | H20 | 179.7° | 179.7° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.3° | 179.9° |
| H19 | C19 | C20 | C21 | 179.7° | 179.6° |
| H19 | C19 | C20 | H20 | 0.3° | 0.4° |
| H20 | C20 | C21 | H21 | 0.7° | 0.0° |
