460
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | N7 | sing | 1.32Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | N7 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | N9 | sing | 1.38Å | 1.36Å | |
| C8 | C13 | doub | 1.35Å | 1.45Å | |
| N9 | N10 | sing | 1.36Å | 1.35Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| N10 | C12 | sing | 1.48Å | 1.37Å | |
| N10 | H10 | sing | 1.01Å | 1.02Å | |
| C12 | C13 | sing | 1.51Å | 1.39Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C14 | N23 | sing | 1.32Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N18 | sing | 1.33Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.44Å | Aromatic |
| N18 | C19 | doub | 1.31Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.37Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | N23 | doub | 1.33Å | 1.37Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 108.3° | 109.5° |
| C2 | C1 | H12 | 120.3° | 109.5° |
| C2 | C1 | H13 | 108.3° | 109.5° |
| C1 | C2 | C3 | 120.4° | 119.5° |
| C1 | C2 | N7 | 117.3° | 119.6° |
| H11 | C1 | H12 | 108.3° | 109.4° |
| H11 | C1 | H13 | 101.7° | 109.4° |
| H12 | C1 | H13 | 108.3° | 109.5° |
| C3 | C2 | N7 | 122.4° | 120.9° |
| C2 | C3 | C4 | 118.2° | 119.4° |
| C2 | C3 | H3 | 120.6° | 120.3° |
| C2 | N7 | C6 | 119.3° | 121.7° |
| C4 | C3 | H3 | 121.2° | 120.3° |
| C3 | C4 | C5 | 120.3° | 118.5° |
| C3 | C4 | H4 | 119.8° | 120.7° |
| C5 | C4 | H4 | 119.9° | 120.7° |
| C4 | C5 | C6 | 118.1° | 119.1° |
| C4 | C5 | H5 | 120.9° | 120.4° |
| C6 | C5 | H5 | 121.0° | 120.5° |
| C5 | C6 | N7 | 121.7° | 120.5° |
| C5 | C6 | C8 | 122.7° | 119.7° |
| N7 | C6 | C8 | 115.6° | 119.8° |
| C6 | C8 | N9 | 119.9° | 124.5° |
| C6 | C8 | C13 | 129.9° | 124.4° |
| N9 | C8 | C13 | 110.2° | 111.1° |
| C8 | N9 | N10 | 105.3° | 111.4° |
| C8 | N9 | HN9 | 113.8° | 124.3° |
| C8 | C13 | C12 | 104.3° | 106.3° |
| C8 | C13 | C14 | 133.1° | 126.8° |
| N10 | N9 | HN9 | 113.8° | 124.3° |
| N9 | N10 | C12 | 113.1° | 106.8° |
| N9 | N10 | H10 | 110.9° | 107.0° |
| C12 | N10 | H10 | 110.9° | 106.7° |
| N10 | C12 | C13 | 107.1° | 104.4° |
| N10 | C12 | H121 | 113.1° | 110.5° |
| N10 | C12 | H122 | 113.1° | 110.4° |
| C13 | C12 | H121 | 113.1° | 110.5° |
| C13 | C12 | H122 | 113.1° | 110.4° |
| C12 | C13 | C14 | 122.5° | 126.9° |
| H121 | C12 | H122 | 97.3° | 110.5° |
| C13 | C14 | C15 | 122.6° | 119.4° |
| C13 | C14 | N23 | 115.6° | 119.4° |
| C15 | C14 | N23 | 121.8° | 121.2° |
| C14 | C15 | C16 | 118.5° | 119.9° |
| C14 | C15 | H15 | 120.7° | 120.0° |
| C14 | N23 | C22 | 118.7° | 121.2° |
| C16 | C15 | H15 | 120.7° | 120.1° |
| C15 | C16 | C17 | 121.4° | 118.4° |
| C15 | C16 | H16 | 119.8° | 120.8° |
| C17 | C16 | H16 | 118.8° | 120.8° |
| C16 | C17 | N18 | 120.7° | 121.0° |
| C16 | C17 | C22 | 116.0° | 119.0° |
| N18 | C17 | C22 | 123.2° | 120.0° |
| C17 | N18 | C19 | 117.7° | 121.4° |
| C17 | C22 | C21 | 116.5° | 118.8° |
| C17 | C22 | N23 | 123.5° | 120.2° |
| N18 | C19 | C20 | 123.3° | 121.6° |
| N18 | C19 | H19 | 117.6° | 119.2° |
| C20 | C19 | H19 | 119.2° | 119.3° |
| C19 | C20 | C21 | 117.7° | 120.0° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| C21 | C20 | H20 | 121.7° | 120.0° |
| C20 | C21 | C22 | 121.5° | 118.2° |
| C20 | C21 | H21 | 119.8° | 120.9° |
| C22 | C21 | H21 | 118.7° | 120.9° |
| C21 | C22 | N23 | 120.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 132.1° | 120.0° |
| C2 | C1 | H11 | H13 | 114.0° | 120.0° |
| C2 | C1 | H12 | H13 | 125.2° | 120.0° |
| C1 | C2 | C3 | N7 | 179.9° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 0.0° | 0.1° |
| C1 | C2 | N7 | C6 | 179.8° | 179.7° |
| H11 | C1 | H12 | H13 | 109.5° | 119.9° |
| H11 | C1 | C2 | C3 | 54.7° | 90.0° |
| H11 | C1 | C2 | N7 | 125.3° | 90.2° |
| H12 | C1 | C2 | C3 | 180.0° | 150.1° |
| H12 | C1 | C2 | N7 | 0.1° | 29.8° |
| H13 | C1 | C2 | C3 | 54.8° | 30.1° |
| H13 | C1 | C2 | N7 | 125.2° | 149.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | N7 | C6 | 0.2° | 0.5° |
| N7 | C2 | C3 | C4 | 0.1° | 0.2° |
| N7 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | N7 | C6 | C5 | 0.2° | 0.6° |
| C2 | N7 | C6 | C8 | 179.8° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| H3 | C3 | C4 | C5 | 179.9° | 180.0° |
| H3 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N7 | 0.0° | 0.3° |
| C4 | C5 | C6 | C8 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 179.9° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | N7 | C8 | 179.9° | 179.6° |
| C5 | C6 | C8 | N9 | 136.5° | 40.1° |
| C5 | C6 | C8 | C13 | 43.7° | 140.3° |
| H5 | C5 | C6 | N7 | 179.9° | 179.8° |
| H5 | C5 | C6 | C8 | 0.0° | 0.1° |
| N7 | C6 | C8 | N9 | 43.4° | 140.3° |
| N7 | C6 | C8 | C13 | 136.4° | 39.4° |
| C6 | C8 | N9 | C13 | 179.8° | 179.7° |
| C6 | C8 | N9 | N10 | 179.8° | 179.9° |
| C6 | C8 | N9 | HN9 | 55.0° | 0.3° |
| C6 | C8 | C13 | C12 | 179.8° | 179.9° |
| C6 | C8 | C13 | C14 | 0.2° | 0.1° |
| C8 | N9 | N10 | HN9 | 125.3° | 179.6° |
| C8 | N9 | N10 | C12 | 0.0° | 0.4° |
| C8 | N9 | N10 | H10 | 125.3° | 113.5° |
| N9 | C8 | C13 | C12 | 0.1° | 0.3° |
| N9 | C8 | C13 | C14 | 180.0° | 179.8° |
| C13 | C8 | N9 | N10 | 0.0° | 0.5° |
| C13 | C8 | N9 | HN9 | 125.3° | 179.9° |
| C8 | C13 | C12 | N10 | 0.1° | 0.0° |
| C8 | C13 | C12 | C14 | 180.0° | 180.0° |
| C8 | C13 | C12 | H121 | 125.2° | 118.8° |
| C8 | C13 | C12 | H122 | 125.4° | 118.7° |
| C8 | C13 | C14 | C15 | 43.6° | 180.0° |
| C8 | C13 | C14 | N23 | 136.6° | 0.3° |
| N9 | N10 | C12 | H10 | 125.2° | 114.1° |
| N9 | N10 | C12 | C13 | 0.1° | 0.3° |
| N9 | N10 | C12 | H121 | 125.2° | 119.0° |
| N9 | N10 | C12 | H122 | 125.3° | 118.5° |
| HN9 | N9 | N10 | C12 | 125.2° | 180.0° |
| HN9 | N9 | N10 | H10 | 0.0° | 66.0° |
| N10 | C12 | C13 | H121 | 125.3° | 118.8° |
| N10 | C12 | C13 | H122 | 125.3° | 118.7° |
| N10 | C12 | H121 | H122 | 119.0° | 122.5° |
| N10 | C12 | C13 | C14 | 180.0° | 180.0° |
| H10 | N10 | C12 | C13 | 125.3° | 113.9° |
| H10 | N10 | C12 | H121 | 0.0° | 4.9° |
| H10 | N10 | C12 | H122 | 109.4° | 127.4° |
| C13 | C12 | H121 | H122 | 119.0° | 122.5° |
| C12 | C13 | C14 | C15 | 136.4° | 0.0° |
| C12 | C13 | C14 | N23 | 43.4° | 179.7° |
| H121 | C12 | C13 | C14 | 54.8° | 61.2° |
| H122 | C12 | C13 | C14 | 54.7° | 61.3° |
| C13 | C14 | C15 | N23 | 179.8° | 179.7° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | H15 | 0.2° | 0.1° |
| C13 | C14 | N23 | C22 | 179.7° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.9° |
| C15 | C14 | N23 | C22 | 0.1° | 0.6° |
| N23 | C14 | C15 | C16 | 0.0° | 0.3° |
| N23 | C14 | C15 | H15 | 180.0° | 179.8° |
| C14 | N23 | C22 | C17 | 0.2° | 0.5° |
| C14 | N23 | C22 | C21 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 179.8° | 180.0° |
| C15 | C16 | C17 | C22 | 0.0° | 0.0° |
| H15 | C15 | C16 | C17 | 179.9° | 179.9° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | N18 | C22 | 179.8° | 179.9° |
| C16 | C17 | N18 | C19 | 180.0° | 180.0° |
| C16 | C17 | C22 | C21 | 179.9° | 180.0° |
| C16 | C17 | C22 | N23 | 0.1° | 0.2° |
| H16 | C16 | C17 | N18 | 0.1° | 0.1° |
| H16 | C16 | C17 | C22 | 180.0° | 180.0° |
| C17 | N18 | C19 | C20 | 0.0° | 0.0° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| N18 | C17 | C22 | C21 | 0.2° | 0.0° |
| N18 | C17 | C22 | N23 | 180.0° | 179.7° |
| C22 | C17 | N18 | C19 | 0.2° | 0.1° |
| C17 | C22 | C21 | C20 | 0.1° | 0.0° |
| C17 | C22 | C21 | N23 | 179.8° | 179.8° |
| C17 | C22 | C21 | H21 | 179.9° | 179.9° |
| N18 | C19 | C20 | H19 | 180.0° | 180.0° |
| N18 | C19 | C20 | C21 | 0.1° | 0.0° |
| N18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | H21 | 180.0° | 180.0° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | N23 | 179.9° | 179.8° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| H21 | C21 | C22 | N23 | 0.1° | 0.3° |
