292
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H1C1 | sing | 1.09Å | 1.12Å | |
| C1 | H1C2 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | N8 | doub | 1.31Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | N9 | sing | 1.39Å | 1.46Å | |
| N7 | N8 | sing | 1.40Å | 1.34Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| N9 | C10 | sing | 1.35Å | 1.35Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C10 | O22 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.42Å | 1.50Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C21 | doub | 1.36Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | doub | 1.36Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | H21 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 60.0° | 60.0° |
| C2 | C1 | H1C1 | 135.0° | 117.5° |
| C2 | C1 | H1C2 | 135.0° | 117.5° |
| C1 | C2 | C3 | 60.1° | 60.0° |
| C1 | C2 | H2C1 | 135.0° | 117.5° |
| C1 | C2 | H2C2 | 134.9° | 117.5° |
| C3 | C1 | H1C1 | 135.0° | 117.5° |
| C3 | C1 | H1C2 | 135.0° | 117.5° |
| C1 | C3 | C2 | 59.9° | 60.0° |
| C1 | C3 | C4 | 118.6° | 117.5° |
| C1 | C3 | H3 | 116.5° | 117.5° |
| H1C1 | C1 | H1C2 | 70.5° | 115.5° |
| C3 | C2 | H2C1 | 135.0° | 117.5° |
| C3 | C2 | H2C2 | 135.0° | 117.5° |
| C2 | C3 | C4 | 116.8° | 117.5° |
| C2 | C3 | H3 | 116.5° | 117.5° |
| H2C1 | C2 | H2C2 | 70.6° | 115.5° |
| C4 | C3 | H3 | 116.5° | 115.5° |
| C3 | C4 | C5 | 128.8° | 125.8° |
| C3 | C4 | N8 | 123.8° | 125.8° |
| C5 | C4 | N8 | 107.4° | 108.4° |
| C4 | C5 | C6 | 106.1° | 107.8° |
| C4 | C5 | H5 | 127.0° | 126.1° |
| C4 | N8 | N7 | 110.2° | 108.3° |
| C6 | C5 | H5 | 127.0° | 126.1° |
| C5 | C6 | N7 | 109.0° | 107.6° |
| C5 | C6 | N9 | 125.9° | 126.2° |
| N7 | C6 | N9 | 125.1° | 126.2° |
| C6 | N7 | N8 | 107.4° | 107.9° |
| C6 | N7 | H7 | 126.3° | 126.0° |
| C6 | N9 | C10 | 132.4° | 120.0° |
| C6 | N9 | H9 | 113.8° | 120.1° |
| N8 | N7 | H7 | 126.3° | 126.1° |
| C10 | N9 | H9 | 113.8° | 120.0° |
| N9 | C10 | C11 | 116.3° | 120.0° |
| N9 | C10 | O22 | 124.1° | 120.0° |
| C11 | C10 | O22 | 119.6° | 120.0° |
| C10 | C11 | C12 | 111.0° | 109.4° |
| C10 | C11 | H111 | 111.7° | 109.5° |
| C10 | C11 | H112 | 111.6° | 109.4° |
| C12 | C11 | H111 | 111.6° | 109.5° |
| C12 | C11 | H112 | 111.7° | 109.5° |
| C11 | C12 | C13 | 119.9° | 119.6° |
| C11 | C12 | C17 | 119.6° | 119.5° |
| H111 | C11 | H112 | 98.8° | 109.5° |
| C13 | C12 | C17 | 120.5° | 121.0° |
| C12 | C13 | C14 | 119.9° | 119.6° |
| C12 | C13 | H13 | 120.0° | 120.2° |
| C12 | C17 | C16 | 121.0° | 121.0° |
| C12 | C17 | H17 | 119.5° | 119.5° |
| C14 | C13 | H13 | 120.0° | 120.2° |
| C13 | C14 | C15 | 119.3° | 119.4° |
| C13 | C14 | C19 | 121.4° | 121.2° |
| C15 | C14 | C19 | 119.3° | 119.3° |
| C14 | C15 | C16 | 119.2° | 119.3° |
| C14 | C15 | C18 | 119.3° | 119.4° |
| C14 | C19 | C20 | 119.9° | 119.6° |
| C14 | C19 | H19 | 120.1° | 120.1° |
| C16 | C15 | C18 | 121.5° | 121.3° |
| C15 | C16 | C17 | 120.0° | 119.7° |
| C15 | C16 | H16 | 119.9° | 120.1° |
| C15 | C18 | C21 | 119.7° | 119.7° |
| C15 | C18 | H18 | 120.1° | 120.1° |
| C17 | C16 | H16 | 120.0° | 120.2° |
| C16 | C17 | H17 | 119.5° | 119.5° |
| C21 | C18 | H18 | 120.2° | 120.2° |
| C18 | C21 | C20 | 121.0° | 121.0° |
| C18 | C21 | H21 | 119.5° | 119.5° |
| C20 | C19 | H19 | 120.1° | 120.2° |
| C19 | C20 | C21 | 120.9° | 121.0° |
| C19 | C20 | H20 | 119.5° | 119.5° |
| C21 | C20 | H20 | 119.6° | 119.5° |
| C20 | C21 | H21 | 119.5° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1C1 | 125.2° | 107.5° |
| C2 | C1 | C3 | H1C2 | 125.3° | 107.5° |
| C2 | C1 | H1C1 | H1C2 | 135.0° | 145.7° |
| C1 | C2 | C3 | H2C1 | 125.3° | 107.5° |
| C1 | C2 | C3 | H2C2 | 125.2° | 107.5° |
| C1 | C2 | H2C1 | H2C2 | 134.9° | 145.7° |
| C2 | C1 | C3 | C4 | 106.1° | 107.5° |
| C2 | C1 | C3 | H3 | 106.7° | 107.5° |
| C3 | C1 | H1C1 | H1C2 | 135.0° | 145.7° |
| C1 | C3 | C4 | H3 | 147.2° | 145.8° |
| C1 | C3 | C4 | C5 | 13.3° | 150.3° |
| C1 | C3 | C4 | N8 | 166.7° | 29.9° |
| H1C1 | C1 | C2 | H2C1 | 109.4° | 145.0° |
| H1C1 | C1 | C2 | H2C2 | 0.0° | 0.0° |
| H1C1 | C1 | C3 | C4 | 128.7° | 145.1° |
| H1C1 | C1 | C3 | H3 | 18.5° | 0.0° |
| H1C2 | C1 | C2 | H2C1 | 0.0° | 0.0° |
| H1C2 | C1 | C2 | H2C2 | 109.4° | 145.0° |
| H1C2 | C1 | C3 | C4 | 19.2° | 0.1° |
| H1C2 | C1 | C3 | H3 | 128.0° | 145.0° |
| C3 | C2 | H2C1 | H2C2 | 135.0° | 145.7° |
| C2 | C3 | C4 | H3 | 144.2° | 145.6° |
| C2 | C3 | C4 | C5 | 55.3° | 141.1° |
| C2 | C3 | C4 | N8 | 124.7° | 38.7° |
| H2C1 | C2 | C3 | C4 | 16.2° | 0.1° |
| H2C1 | C2 | C3 | H3 | 128.0° | 145.0° |
| H2C2 | C2 | C3 | C4 | 125.6° | 144.9° |
| H2C2 | C2 | C3 | H3 | 18.6° | 0.0° |
| C3 | C4 | C5 | N8 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 179.8° |
| C3 | C4 | C5 | H5 | 0.1° | 0.1° |
| C3 | C4 | N8 | N7 | 180.0° | 179.9° |
| H3 | C3 | C4 | C5 | 160.5° | 4.5° |
| H3 | C3 | C4 | N8 | 19.5° | 175.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | N7 | 0.1° | 0.4° |
| C4 | C5 | C6 | N9 | 179.3° | 179.9° |
| C5 | C4 | N8 | N7 | 0.0° | 0.2° |
| N8 | C4 | C5 | C6 | 0.1° | 0.4° |
| N8 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | N8 | N7 | C6 | 0.0° | 0.0° |
| C4 | N8 | N7 | H7 | 179.9° | 180.0° |
| C5 | C6 | N7 | N9 | 179.4° | 179.7° |
| C5 | C6 | N7 | N8 | 0.1° | 0.3° |
| C5 | C6 | N7 | H7 | 179.9° | 179.7° |
| C5 | C6 | N9 | C10 | 0.3° | 0.3° |
| C5 | C6 | N9 | H9 | 179.7° | 179.8° |
| H5 | C5 | C6 | N7 | 179.9° | 180.0° |
| H5 | C5 | C6 | N9 | 0.7° | 0.3° |
| C6 | N7 | N8 | H7 | 180.0° | 180.0° |
| N7 | C6 | N9 | C10 | 179.0° | 180.0° |
| N7 | C6 | N9 | H9 | 1.0° | 0.1° |
| N9 | C6 | N7 | N8 | 179.3° | 179.9° |
| N9 | C6 | N7 | H7 | 0.7° | 0.1° |
| C6 | N9 | C10 | H9 | 180.0° | 179.9° |
| C6 | N9 | C10 | C11 | 179.7° | 179.8° |
| C6 | N9 | C10 | O22 | 0.0° | 0.0° |
| N9 | C10 | C11 | O22 | 179.8° | 179.7° |
| N9 | C10 | C11 | C12 | 110.4° | 179.7° |
| N9 | C10 | C11 | H111 | 124.4° | 59.7° |
| N9 | C10 | C11 | H112 | 14.9° | 60.3° |
| H9 | N9 | C10 | C11 | 0.3° | 0.3° |
| H9 | N9 | C10 | O22 | 179.9° | 179.9° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.2° | 119.9° |
| C10 | C11 | H111 | H112 | 117.5° | 120.0° |
| C10 | C11 | C12 | C13 | 93.8° | 90.3° |
| C10 | C11 | C12 | C17 | 85.8° | 90.1° |
| O22 | C10 | C11 | C12 | 69.8° | 0.0° |
| O22 | C10 | C11 | H111 | 55.4° | 120.0° |
| O22 | C10 | C11 | H112 | 164.9° | 120.0° |
| C12 | C11 | H111 | H112 | 117.6° | 120.0° |
| C11 | C12 | C13 | C17 | 179.6° | 179.7° |
| C11 | C12 | C13 | C14 | 179.4° | 179.8° |
| C11 | C12 | C13 | H13 | 0.6° | 0.0° |
| C11 | C12 | C17 | C16 | 179.5° | 180.0° |
| C11 | C12 | C17 | H17 | 0.5° | 0.1° |
| H111 | C11 | C12 | C13 | 141.0° | 149.7° |
| H111 | C11 | C12 | C17 | 39.4° | 30.0° |
| H112 | C11 | C12 | C13 | 31.5° | 29.7° |
| H112 | C11 | C12 | C17 | 148.9° | 150.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.4° | 0.5° |
| C12 | C13 | C14 | C19 | 180.0° | 179.8° |
| C13 | C12 | C17 | C16 | 0.1° | 0.3° |
| C13 | C12 | C17 | H17 | 179.9° | 179.8° |
| C17 | C12 | C13 | C14 | 0.2° | 0.5° |
| C17 | C12 | C13 | H13 | 179.8° | 179.6° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C12 | C17 | C16 | H16 | 179.8° | 179.9° |
| C13 | C14 | C15 | C19 | 179.6° | 179.8° |
| C13 | C14 | C15 | C16 | 0.5° | 0.2° |
| C13 | C14 | C15 | C18 | 180.0° | 179.8° |
| C13 | C14 | C19 | C20 | 179.9° | 179.8° |
| C13 | C14 | C19 | H19 | 0.1° | 0.3° |
| H13 | C13 | C14 | C15 | 179.6° | 179.7° |
| H13 | C13 | C14 | C19 | 0.0° | 0.1° |
| C14 | C15 | C16 | C18 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H16 | 179.6° | 180.0° |
| C14 | C15 | C18 | C21 | 0.4° | 0.0° |
| C14 | C15 | C18 | H18 | 179.6° | 180.0° |
| C15 | C14 | C19 | C20 | 0.4° | 0.0° |
| C15 | C14 | C19 | H19 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 179.9° | 180.0° |
| C19 | C14 | C15 | C18 | 0.4° | 0.0° |
| C14 | C19 | C20 | H19 | 180.0° | 180.0° |
| C14 | C19 | C20 | C21 | 0.2° | 0.0° |
| C14 | C19 | C20 | H20 | 179.8° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C18 | C21 | 179.8° | 180.0° |
| C16 | C15 | C18 | H18 | 0.2° | 0.0° |
| C18 | C15 | C16 | C17 | 179.8° | 180.0° |
| C18 | C15 | C16 | H16 | 0.2° | 0.1° |
| C15 | C18 | C21 | H18 | 180.0° | 180.0° |
| C15 | C18 | C21 | C20 | 0.2° | 0.0° |
| C15 | C18 | C21 | H21 | 179.7° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| C18 | C21 | C20 | C19 | 0.2° | 0.0° |
| C18 | C21 | C20 | H21 | 180.0° | 180.0° |
| C18 | C21 | C20 | H20 | 179.8° | 179.9° |
| H18 | C18 | C21 | C20 | 179.8° | 180.0° |
| H18 | C18 | C21 | H21 | 0.3° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| H19 | C19 | C20 | C21 | 179.8° | 180.0° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.0° |
