3N7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N28 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.52Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N15 | C4 | sing | 1.33Å | 1.30Å | Aromatic |
| C4 | N5 | sing | 1.39Å | 1.49Å | |
| N5 | C6 | sing | 1.40Å | 1.42Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | N10 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.29Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | C8 | sing | 1.51Å | 1.55Å | |
| C8 | N9 | sing | 1.35Å | 1.38Å | Aromatic |
| N10 | N9 | sing | 1.40Å | 1.44Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C16 | N15 | doub | 1.32Å | 1.36Å | Aromatic |
| N17 | C16 | sing | 1.39Å | 1.40Å | |
| N28 | C16 | sing | 1.33Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.45Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C27 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.37Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | C21 | doub | 1.41Å | 1.39Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.31Å | Aromatic |
| N24 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
| C25 | N24 | doub | 1.30Å | 1.27Å | Aromatic |
| C25 | C26 | sing | 1.46Å | 1.29Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | sing | 1.40Å | 1.32Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | N28 | 124.6° | 120.3° |
| C1 | C2 | C3 | 120.8° | 120.3° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| N28 | C2 | C3 | 114.6° | 119.3° |
| C2 | N28 | C16 | 123.3° | 120.9° |
| C2 | C3 | C4 | 124.7° | 118.5° |
| C2 | C3 | H3 | 117.6° | 120.8° |
| C4 | C3 | H3 | 117.6° | 120.8° |
| C3 | C4 | N15 | 112.9° | 119.0° |
| C3 | C4 | N5 | 129.3° | 120.4° |
| N15 | C4 | N5 | 117.8° | 120.5° |
| C4 | N15 | C16 | 123.2° | 120.7° |
| C4 | N5 | C6 | 103.6° | 120.0° |
| C4 | N5 | HN5 | 128.2° | 120.0° |
| C6 | N5 | HN5 | 128.2° | 120.0° |
| N5 | C6 | C7 | 122.6° | 126.0° |
| N5 | C6 | N10 | 131.1° | 126.0° |
| C7 | C6 | N10 | 106.3° | 108.0° |
| C6 | C7 | C8 | 115.0° | 107.9° |
| C6 | C7 | H7 | 122.5° | 126.0° |
| C6 | N10 | N9 | 102.5° | 108.2° |
| C8 | C7 | H7 | 122.5° | 126.1° |
| C7 | C8 | C12 | 115.2° | 126.1° |
| C7 | C8 | N9 | 102.6° | 107.8° |
| C12 | C8 | N9 | 142.1° | 126.1° |
| C8 | C12 | C14 | 101.8° | 117.5° |
| C8 | C12 | C13 | 136.1° | 117.5° |
| C8 | C12 | H12 | 92.9° | 115.6° |
| C8 | N9 | N10 | 113.5° | 108.1° |
| C8 | N9 | HN9 | 123.2° | 126.0° |
| N10 | N9 | HN9 | 123.2° | 126.0° |
| C14 | C12 | C13 | 58.7° | 60.0° |
| C14 | C12 | H12 | 152.7° | 117.5° |
| C12 | C14 | C13 | 60.7° | 60.0° |
| C12 | C14 | H14 | 130.5° | 117.5° |
| C12 | C14 | H14A | 130.5° | 117.5° |
| C13 | C12 | H12 | 122.7° | 117.5° |
| C12 | C13 | C14 | 60.6° | 60.0° |
| C12 | C13 | H13 | 130.5° | 117.5° |
| C12 | C13 | H13A | 130.6° | 117.4° |
| C14 | C13 | H13 | 130.6° | 117.5° |
| C14 | C13 | H13A | 130.6° | 117.5° |
| C13 | C14 | H14 | 130.5° | 117.5° |
| C13 | C14 | H14A | 130.5° | 117.5° |
| H13 | C13 | H13A | 82.3° | 115.6° |
| H14 | C14 | H14A | 82.4° | 115.5° |
| N15 | C16 | N17 | 123.0° | 119.2° |
| N15 | C16 | N28 | 121.2° | 121.6° |
| N17 | C16 | N28 | 115.8° | 119.2° |
| C16 | N17 | C18 | 125.9° | 120.0° |
| C16 | N17 | HN17 | 117.0° | 120.0° |
| C18 | N17 | HN17 | 117.1° | 120.1° |
| N17 | C18 | C27 | 120.3° | 119.8° |
| N17 | C18 | C19 | 125.1° | 119.8° |
| C27 | C18 | C19 | 114.6° | 120.3° |
| C18 | C27 | C26 | 121.6° | 119.5° |
| C18 | C27 | H27 | 119.2° | 120.3° |
| C18 | C19 | C20 | 124.5° | 120.7° |
| C18 | C19 | H19 | 117.8° | 119.6° |
| C20 | C19 | H19 | 117.7° | 119.7° |
| C19 | C20 | C21 | 116.3° | 120.1° |
| C19 | C20 | H20 | 121.9° | 119.9° |
| C21 | C20 | H20 | 121.8° | 120.0° |
| C20 | C21 | C26 | 121.3° | 119.6° |
| C20 | C21 | N22 | 129.7° | 133.7° |
| C26 | C21 | N22 | 108.9° | 106.7° |
| C21 | C26 | C25 | 106.6° | 106.3° |
| C21 | C26 | C27 | 121.7° | 119.7° |
| C21 | N22 | N24 | 103.0° | 109.0° |
| C21 | N22 | HN22 | 128.5° | 125.4° |
| N22 | N24 | C25 | 114.1° | 110.1° |
| N24 | N22 | HN22 | 128.5° | 125.5° |
| N24 | C25 | C26 | 107.3° | 107.8° |
| N24 | C25 | H25 | 126.3° | 126.1° |
| C26 | C25 | H25 | 126.4° | 126.1° |
| C25 | C26 | C27 | 131.7° | 134.0° |
| C26 | C27 | H27 | 119.2° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | N28 | C3 | 178.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 0.8° | 0.0° |
| C1 | C2 | N28 | C16 | 179.2° | 179.7° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | N28 | 0.0° | 90.3° |
| H1 | C1 | C2 | C3 | 178.3° | 90.0° |
| H1A | C1 | C2 | N28 | 120.0° | 29.7° |
| H1A | C1 | C2 | C3 | 61.7° | 150.0° |
| H1B | C1 | C2 | N28 | 120.0° | 149.7° |
| H1B | C1 | C2 | C3 | 58.4° | 30.0° |
| N28 | C2 | C3 | C4 | 2.2° | 0.3° |
| N28 | C2 | C3 | H3 | 177.7° | 179.7° |
| C2 | N28 | C16 | N15 | 1.5° | 0.7° |
| C2 | N28 | C16 | N17 | 177.7° | 179.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N15 | 1.2° | 0.0° |
| C2 | C3 | C4 | N5 | 178.0° | 180.0° |
| C3 | C2 | N28 | C16 | 2.4° | 0.7° |
| C3 | C4 | N15 | N5 | 179.2° | 180.0° |
| C3 | C4 | N5 | C6 | 32.7° | 8.0° |
| C3 | C4 | N5 | HN5 | 147.3° | 172.0° |
| C3 | C4 | N15 | C16 | 0.1° | 0.0° |
| H3 | C3 | C4 | N15 | 178.8° | 180.0° |
| H3 | C3 | C4 | N5 | 2.0° | 0.0° |
| N15 | C4 | N5 | C6 | 146.4° | 172.0° |
| N15 | C4 | N5 | HN5 | 33.6° | 8.0° |
| C4 | N15 | C16 | N17 | 178.9° | 179.9° |
| C4 | N15 | C16 | N28 | 0.2° | 0.3° |
| C4 | N5 | C6 | HN5 | 180.0° | 180.0° |
| C4 | N5 | C6 | C7 | 46.6° | 177.0° |
| C4 | N5 | C6 | N10 | 132.8° | 2.8° |
| N5 | C4 | N15 | C16 | 179.2° | 180.0° |
| N5 | C6 | C7 | N10 | 179.6° | 179.8° |
| N5 | C6 | C7 | C8 | 177.9° | 179.9° |
| N5 | C6 | C7 | H7 | 2.1° | 0.0° |
| N5 | C6 | N10 | N9 | 178.8° | 179.8° |
| HN5 | N5 | C6 | C7 | 133.4° | 3.0° |
| HN5 | N5 | C6 | N10 | 47.2° | 177.3° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C12 | 178.5° | 180.0° |
| C6 | C7 | C8 | N9 | 1.7° | 0.0° |
| C7 | C6 | N10 | N9 | 0.8° | 0.4° |
| N10 | C6 | C7 | C8 | 1.7° | 0.3° |
| N10 | C6 | C7 | H7 | 178.3° | 179.8° |
| C6 | N10 | N9 | C8 | 0.2° | 0.4° |
| C6 | N10 | N9 | HN9 | 179.8° | 179.9° |
| C7 | C8 | C12 | N9 | 179.6° | 179.9° |
| C7 | C8 | N9 | N10 | 1.1° | 0.2° |
| C7 | C8 | C12 | C14 | 98.9° | 146.4° |
| C7 | C8 | C12 | C13 | 155.7° | 145.0° |
| C7 | C8 | C12 | H12 | 58.0° | 0.8° |
| C7 | C8 | N9 | HN9 | 178.9° | 180.0° |
| H7 | C7 | C8 | C12 | 1.5° | 0.1° |
| H7 | C7 | C8 | N9 | 178.3° | 179.9° |
| C12 | C8 | N9 | N10 | 179.2° | 179.7° |
| C8 | C12 | C14 | C13 | 137.3° | 107.5° |
| C8 | C12 | C14 | H12 | 121.2° | 145.0° |
| C8 | C12 | C13 | H12 | 138.9° | 145.1° |
| C8 | C12 | C13 | H13 | 166.6° | 145.0° |
| C8 | C12 | C13 | H13A | 46.6° | 0.1° |
| C8 | C12 | C14 | H14 | 17.2° | 0.0° |
| C8 | C12 | C14 | H14A | 102.7° | 145.0° |
| C12 | C8 | N9 | HN9 | 0.8° | 0.0° |
| C8 | N9 | N10 | HN9 | 180.0° | 179.8° |
| N9 | C8 | C12 | C14 | 81.4° | 33.7° |
| N9 | C8 | C12 | C13 | 24.7° | 34.9° |
| N9 | C8 | C12 | H12 | 121.7° | 179.3° |
| C14 | C12 | C13 | H12 | 147.8° | 107.5° |
| C12 | C14 | C13 | H14 | 120.0° | 107.5° |
| C12 | C14 | C13 | H14A | 120.0° | 107.5° |
| C12 | C14 | C13 | H13 | 120.0° | 107.5° |
| C12 | C14 | C13 | H13A | 120.0° | 107.4° |
| C12 | C14 | H14 | H14A | 138.3° | 145.7° |
| C12 | C13 | H13 | H13A | 138.4° | 145.6° |
| H12 | C12 | C13 | H13 | 27.8° | 0.0° |
| H12 | C12 | C13 | H13A | 92.2° | 145.0° |
| H12 | C12 | C14 | H14 | 138.4° | 145.0° |
| H12 | C12 | C14 | H14A | 18.5° | 0.0° |
| C14 | C13 | H13 | H13A | 138.4° | 145.8° |
| C13 | C14 | H14 | H14A | 138.4° | 145.7° |
| H13 | C13 | C14 | H14 | 120.0° | 145.0° |
| H13 | C13 | C14 | H14A | 0.0° | 0.0° |
| H13A | C13 | C14 | H14 | 0.0° | 0.1° |
| H13A | C13 | C14 | H14A | 120.0° | 145.1° |
| N15 | C16 | N17 | N28 | 179.2° | 179.6° |
| N15 | C16 | N17 | C18 | 1.7° | 5.8° |
| N15 | C16 | N17 | HN17 | 178.3° | 174.1° |
| C16 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C16 | N17 | C18 | C27 | 179.6° | 36.7° |
| C16 | N17 | C18 | C19 | 2.4° | 143.7° |
| N28 | C16 | N17 | C18 | 179.1° | 174.5° |
| N28 | C16 | N17 | HN17 | 0.9° | 5.5° |
| N17 | C18 | C27 | C19 | 178.2° | 179.6° |
| N17 | C18 | C19 | C20 | 177.8° | 180.0° |
| N17 | C18 | C19 | H19 | 2.1° | 0.0° |
| N17 | C18 | C27 | C26 | 178.8° | 179.8° |
| N17 | C18 | C27 | H27 | 1.2° | 0.1° |
| HN17 | N17 | C18 | C27 | 0.4° | 143.4° |
| HN17 | N17 | C18 | C19 | 177.6° | 36.2° |
| C27 | C18 | C19 | C20 | 0.3° | 0.3° |
| C27 | C18 | C19 | H19 | 179.7° | 179.7° |
| C18 | C27 | C26 | C21 | 0.7° | 0.6° |
| C18 | C27 | C26 | C25 | 179.0° | 179.7° |
| C18 | C27 | C26 | H27 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.0° |
| C18 | C19 | C20 | H20 | 178.9° | 179.9° |
| C19 | C18 | C27 | C26 | 0.6° | 0.6° |
| C19 | C18 | C27 | H27 | 179.4° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C26 | 1.1° | 0.0° |
| C19 | C20 | C21 | N22 | 179.1° | 180.0° |
| H19 | C19 | C20 | C21 | 178.9° | 180.0° |
| H19 | C19 | C20 | H20 | 1.1° | 0.0° |
| C20 | C21 | C26 | N22 | 179.9° | 180.0° |
| C20 | C21 | N22 | N24 | 180.0° | 180.0° |
| C20 | C21 | C26 | C25 | 179.9° | 180.0° |
| C20 | C21 | C26 | C27 | 0.2° | 0.2° |
| C20 | C21 | N22 | HN22 | 0.0° | 0.1° |
| H20 | C20 | C21 | C26 | 179.0° | 180.0° |
| H20 | C20 | C21 | N22 | 0.9° | 0.0° |
| C26 | C21 | N22 | N24 | 0.2° | 0.0° |
| C21 | C26 | C25 | N24 | 0.1° | 0.0° |
| C21 | C26 | C25 | C27 | 179.7° | 179.7° |
| C21 | C26 | C25 | H25 | 179.9° | 179.9° |
| C21 | C26 | C27 | H27 | 179.3° | 179.7° |
| C26 | C21 | N22 | HN22 | 179.8° | 179.9° |
| C21 | N22 | N24 | HN22 | 180.0° | 179.9° |
| C21 | N22 | N24 | C25 | 0.1° | 0.0° |
| N22 | C21 | C26 | C25 | 0.2° | 0.0° |
| N22 | C21 | C26 | C27 | 179.9° | 179.7° |
| N22 | N24 | C25 | C26 | 0.0° | 0.0° |
| N22 | N24 | C25 | H25 | 180.0° | 180.0° |
| N24 | C25 | C26 | H25 | 180.0° | 180.0° |
| N24 | C25 | C26 | C27 | 179.8° | 179.7° |
| C25 | N24 | N22 | HN22 | 179.9° | 179.9° |
| C25 | C26 | C27 | H27 | 1.0° | 0.0° |
| H25 | C25 | C26 | C27 | 0.2° | 0.3° |
