37U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N9 | sing | 1.47Å | 1.46Å | |
| N9 | C4 | sing | 1.35Å | 1.35Å | |
| C4 | O26 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N15 | sing | 1.47Å | 1.47Å | |
| C5 | C17 | sing | 1.54Å | 1.55Å | |
| N15 | C6 | sing | 1.35Å | 1.36Å | |
| N15 | C15 | sing | 1.47Å | 1.47Å | |
| C6 | O27 | doub | 1.21Å | 1.25Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N25 | sing | 1.47Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C16 | C17 | sing | 1.55Å | 1.54Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | F7 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N25 | HN25 | sing | 1.01Å | 1.00Å | |
| N25 | HN2A | sing | 1.01Å | 1.00Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| 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) |
| C2 | C1 | C21 | 120.6° | 120.0° |
| C1 | C2 | C3 | 119.1° | 120.0° |
| C1 | C2 | C18 | 118.5° | 120.1° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| C1 | C21 | C20 | 120.1° | 120.0° |
| C21 | C1 | H1 | 119.7° | 120.0° |
| C1 | C21 | H21 | 120.0° | 120.0° |
| C3 | C2 | C18 | 122.4° | 120.0° |
| C2 | C3 | N9 | 107.5° | 109.4° |
| C2 | C3 | H3 | 110.2° | 109.4° |
| C2 | C3 | H3A | 110.1° | 109.5° |
| C2 | C18 | C19 | 121.5° | 120.0° |
| C2 | C18 | H18 | 119.3° | 120.0° |
| C3 | N9 | C4 | 119.4° | 119.9° |
| N9 | C3 | H3 | 110.1° | 109.5° |
| N9 | C3 | H3A | 110.1° | 109.5° |
| C3 | N9 | HN9 | 120.3° | 120.1° |
| N9 | C4 | O26 | 123.3° | 120.0° |
| N9 | C4 | C5 | 118.6° | 120.0° |
| C4 | N9 | HN9 | 120.3° | 120.0° |
| O26 | C4 | C5 | 118.1° | 120.0° |
| C4 | C5 | N15 | 111.6° | 109.9° |
| C4 | C5 | C17 | 110.9° | 109.9° |
| C4 | C5 | H5 | 104.8° | 109.9° |
| N15 | C5 | C17 | 101.5° | 107.3° |
| C5 | N15 | C6 | 121.8° | 125.7° |
| C5 | N15 | C15 | 115.1° | 108.7° |
| N15 | C5 | H5 | 113.8° | 109.9° |
| C5 | C17 | C16 | 103.7° | 102.9° |
| C17 | C5 | H5 | 114.4° | 110.1° |
| C5 | C17 | H17 | 111.5° | 110.7° |
| C5 | C17 | H17A | 111.5° | 110.7° |
| C6 | N15 | C15 | 121.0° | 125.7° |
| N15 | C6 | O27 | 119.7° | 120.0° |
| N15 | C6 | C7 | 126.3° | 120.0° |
| N15 | C15 | C16 | 98.5° | 104.9° |
| N15 | C15 | H15 | 113.3° | 110.4° |
| N15 | C15 | H15A | 113.3° | 110.4° |
| O27 | C6 | C7 | 113.9° | 120.0° |
| C6 | C7 | N25 | 110.2° | 109.4° |
| C6 | C7 | C8 | 112.3° | 109.5° |
| C6 | C7 | H7 | 108.0° | 109.5° |
| N25 | C7 | C8 | 112.2° | 109.5° |
| N25 | C7 | H7 | 108.1° | 109.5° |
| C7 | N25 | HN25 | 109.5° | 111.0° |
| C7 | N25 | HN2A | 109.5° | 111.0° |
| C7 | C8 | C9 | 109.4° | 109.4° |
| C8 | C7 | H7 | 105.8° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C8 | C9 | C10 | 122.0° | 120.0° |
| C8 | C9 | C14 | 119.4° | 120.0° |
| C9 | C8 | H8 | 109.5° | 109.5° |
| C9 | C8 | H8A | 109.5° | 109.4° |
| C10 | C9 | C14 | 118.6° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C9 | C14 | C13 | 121.8° | 120.0° |
| C9 | C14 | H14 | 119.1° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C14 | C13 | H13 | 120.6° | 120.0° |
| C13 | C14 | H14 | 119.1° | 120.0° |
| C15 | C16 | C17 | 102.8° | 101.6° |
| C16 | C15 | H15 | 113.3° | 110.4° |
| C16 | C15 | H15A | 113.3° | 110.3° |
| C15 | C16 | H16 | 111.7° | 111.0° |
| C15 | C16 | H16A | 111.8° | 111.1° |
| C17 | C16 | H16 | 111.7° | 110.9° |
| C17 | C16 | H16A | 111.7° | 111.0° |
| C16 | C17 | H17 | 111.5° | 110.7° |
| C16 | C17 | H17A | 111.5° | 110.7° |
| C18 | C19 | F7 | 121.3° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | H18 | 119.2° | 120.0° |
| F7 | C19 | C20 | 119.4° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| H3 | C3 | H3A | 108.8° | 109.5° |
| HN25 | N25 | HN2A | 109.4° | 111.1° |
| H8 | C8 | H8A | 109.4° | 109.5° |
| H15 | C15 | H15A | 105.4° | 110.4° |
| H16 | C16 | H16A | 107.1° | 110.9° |
| H17 | C17 | H17A | 107.4° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C21 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C18 | 179.8° | 180.0° |
| C1 | C2 | C3 | N9 | 109.9° | 90.0° |
| C1 | C2 | C18 | C19 | 0.1° | 0.0° |
| C2 | C1 | C21 | C20 | 0.0° | 0.0° |
| C1 | C2 | C3 | H3 | 10.1° | 150.0° |
| C1 | C2 | C3 | H3A | 130.1° | 30.0° |
| C1 | C2 | C18 | H18 | 179.9° | 180.0° |
| C2 | C1 | C21 | H21 | 180.0° | 180.0° |
| C21 | C1 | C2 | C3 | 179.9° | 180.0° |
| C21 | C1 | C2 | C18 | 0.1° | 0.0° |
| C1 | C21 | C20 | C19 | 0.0° | 0.0° |
| C1 | C21 | C20 | H21 | 180.0° | 179.9° |
| C1 | C21 | C20 | H20 | 180.0° | 180.0° |
| C2 | C3 | N9 | H3 | 120.0° | 120.0° |
| C2 | C3 | N9 | H3A | 120.0° | 120.0° |
| C2 | C3 | N9 | C4 | 115.8° | 180.0° |
| C3 | C2 | C18 | C19 | 179.9° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 0.3° |
| C2 | C3 | H3 | H3A | 120.8° | 120.0° |
| C2 | C3 | N9 | HN9 | 64.1° | 0.0° |
| C3 | C2 | C18 | H18 | 0.1° | 0.0° |
| C18 | C2 | C3 | N9 | 70.2° | 90.0° |
| C2 | C18 | C19 | H18 | 180.0° | 179.9° |
| C2 | C18 | C19 | F7 | 180.0° | 180.0° |
| C2 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C2 | C1 | H1 | 179.9° | 179.7° |
| C18 | C2 | C3 | H3 | 169.8° | 30.0° |
| C18 | C2 | C3 | H3A | 49.8° | 150.0° |
| C3 | N9 | C4 | HN9 | 180.0° | 180.0° |
| C3 | N9 | C4 | O26 | 8.7° | 0.0° |
| C3 | N9 | C4 | C5 | 171.7° | 180.0° |
| N9 | C3 | H3 | H3A | 120.8° | 120.1° |
| N9 | C4 | O26 | C5 | 179.6° | 180.0° |
| N9 | C4 | C5 | N15 | 136.5° | 180.0° |
| N9 | C4 | C5 | C17 | 111.1° | 62.2° |
| C4 | N9 | C3 | H3 | 4.2° | 60.0° |
| C4 | N9 | C3 | H3A | 124.2° | 60.0° |
| N9 | C4 | C5 | H5 | 12.9° | 59.0° |
| O26 | C4 | C5 | N15 | 43.2° | 0.0° |
| O26 | C4 | C5 | C17 | 69.2° | 117.8° |
| O26 | C4 | N9 | HN9 | 171.3° | 180.0° |
| O26 | C4 | C5 | H5 | 166.8° | 121.0° |
| C4 | C5 | N15 | C17 | 118.2° | 119.4° |
| C4 | C5 | N15 | H5 | 118.4° | 121.0° |
| C4 | C5 | C17 | H5 | 118.3° | 121.1° |
| C4 | C5 | N15 | C6 | 50.0° | 61.6° |
| C4 | C5 | N15 | C15 | 113.6° | 118.4° |
| C4 | C5 | C17 | C16 | 140.9° | 141.6° |
| C5 | C4 | N9 | HN9 | 8.3° | 0.0° |
| C4 | C5 | C17 | H17 | 20.8° | 23.3° |
| C4 | C5 | C17 | H17A | 99.1° | 100.1° |
| N15 | C5 | C17 | H5 | 123.0° | 119.5° |
| C5 | N15 | C6 | C15 | 162.7° | 180.0° |
| C5 | N15 | C6 | O27 | 3.6° | 0.0° |
| C5 | N15 | C6 | C7 | 176.9° | 180.0° |
| C5 | N15 | C15 | C16 | 28.8° | 24.1° |
| N15 | C5 | C17 | C16 | 22.2° | 22.2° |
| C5 | N15 | C15 | H15 | 148.8° | 143.0° |
| C5 | N15 | C15 | H15A | 91.1° | 94.7° |
| N15 | C5 | C17 | H17 | 97.8° | 96.1° |
| N15 | C5 | C17 | H17A | 142.2° | 140.6° |
| C17 | C5 | N15 | C6 | 168.2° | 179.0° |
| C17 | C5 | N15 | C15 | 4.6° | 1.0° |
| C5 | C17 | C16 | C15 | 40.3° | 35.5° |
| C5 | C17 | C16 | H17 | 120.0° | 118.4° |
| C5 | C17 | C16 | H17A | 120.0° | 118.4° |
| C5 | C17 | C16 | H16 | 79.7° | 82.5° |
| C5 | C17 | C16 | H16A | 160.3° | 153.6° |
| C5 | C17 | H17 | H17A | 122.3° | 123.3° |
| N15 | C6 | O27 | C7 | 179.6° | 179.9° |
| N15 | C6 | C7 | N25 | 124.6° | 160.0° |
| N15 | C6 | C7 | C8 | 109.6° | 80.0° |
| C6 | N15 | C15 | C16 | 167.3° | 155.9° |
| C6 | N15 | C5 | H5 | 68.3° | 59.4° |
| N15 | C6 | C7 | H7 | 6.7° | 40.0° |
| C6 | N15 | C15 | H15 | 47.4° | 37.0° |
| C6 | N15 | C15 | H15A | 72.7° | 85.3° |
| C15 | N15 | C6 | O27 | 166.3° | 180.0° |
| C15 | N15 | C6 | C7 | 14.1° | 0.0° |
| N15 | C15 | C16 | H15 | 120.0° | 118.9° |
| N15 | C15 | C16 | H15A | 120.0° | 118.8° |
| N15 | C15 | C16 | C17 | 40.7° | 36.9° |
| C15 | N15 | C5 | H5 | 128.0° | 120.6° |
| N15 | C15 | H15 | H15A | 124.5° | 122.3° |
| N15 | C15 | C16 | H16 | 79.3° | 81.0° |
| N15 | C15 | C16 | H16A | 160.7° | 155.1° |
| O27 | C6 | C7 | N25 | 55.9° | 20.0° |
| O27 | C6 | C7 | C8 | 69.9° | 100.0° |
| O27 | C6 | C7 | H7 | 173.8° | 140.0° |
| C6 | C7 | N25 | C8 | 125.9° | 120.0° |
| C6 | C7 | N25 | H7 | 117.8° | 120.0° |
| C6 | C7 | C8 | H7 | 117.6° | 120.0° |
| C6 | C7 | C8 | C9 | 67.3° | 175.0° |
| C6 | C7 | N25 | HN25 | 180.0° | 60.0° |
| C6 | C7 | N25 | HN2A | 60.0° | 64.0° |
| C6 | C7 | C8 | H8 | 52.7° | 55.0° |
| C6 | C7 | C8 | H8A | 172.7° | 65.0° |
| N25 | C7 | C8 | H7 | 117.7° | 120.1° |
| N25 | C7 | C8 | C9 | 168.0° | 65.0° |
| C7 | N25 | HN25 | HN2A | 120.0° | 124.0° |
| N25 | C7 | C8 | H8 | 72.0° | 175.0° |
| N25 | C7 | C8 | H8A | 48.0° | 54.9° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.0° |
| C7 | C8 | C9 | C10 | 57.6° | 90.0° |
| C7 | C8 | C9 | C14 | 122.5° | 90.3° |
| C8 | C7 | N25 | HN25 | 54.1° | 60.0° |
| C8 | C7 | N25 | HN2A | 65.9° | 176.0° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C8 | C9 | C10 | C14 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 180.0° | 180.0° |
| C8 | C9 | C14 | C13 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 50.3° | 55.1° |
| C9 | C8 | H8 | H8A | 120.0° | 120.0° |
| C8 | C9 | C10 | H10 | 0.0° | 0.0° |
| C8 | C9 | C14 | H14 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | C13 | 0.0° | 0.4° |
| C10 | C9 | C8 | H8 | 177.6° | 30.0° |
| C10 | C9 | C8 | H8A | 62.4° | 150.0° |
| C9 | C10 | C11 | H11 | 179.9° | 179.9° |
| C10 | C9 | C14 | H14 | 179.9° | 179.7° |
| C14 | C9 | C10 | C11 | 0.1° | 0.2° |
| C9 | C14 | C13 | C12 | 0.0° | 0.4° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C14 | C9 | C8 | H8 | 2.5° | 149.7° |
| C14 | C9 | C8 | H8A | 117.5° | 29.7° |
| C14 | C9 | C10 | H10 | 179.9° | 179.8° |
| C9 | C14 | C13 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.2° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.8° |
| C14 | C13 | C12 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 120.0° | 118.0° |
| C15 | C16 | C17 | H16A | 120.0° | 118.1° |
| C16 | C15 | H15 | H15A | 124.4° | 122.2° |
| C15 | C16 | H16 | H16A | 122.7° | 124.0° |
| C15 | C16 | C17 | H17 | 79.7° | 82.9° |
| C15 | C16 | C17 | H17A | 160.3° | 153.8° |
| C16 | C17 | C5 | H5 | 100.8° | 97.3° |
| C17 | C16 | C15 | H15 | 160.7° | 155.9° |
| C17 | C16 | C15 | H15A | 79.3° | 81.9° |
| C17 | C16 | H16 | H16A | 122.7° | 123.9° |
| C16 | C17 | H17 | H17A | 122.4° | 123.2° |
| C18 | C19 | F7 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| F7 | C19 | C20 | C21 | 180.0° | 180.0° |
| F7 | C19 | C18 | H18 | 0.0° | 0.1° |
| F7 | C19 | C20 | H20 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 179.9° |
| C20 | C21 | C1 | H1 | 179.9° | 179.7° |
| H1 | C1 | C21 | H21 | 0.0° | 0.2° |
| H3 | C3 | N9 | HN9 | 175.8° | 120.0° |
| H3A | C3 | N9 | HN9 | 55.8° | 119.9° |
| H5 | C5 | C17 | H17 | 139.2° | 144.3° |
| H5 | C5 | C17 | H17A | 19.2° | 21.0° |
| H7 | C7 | N25 | HN25 | 62.2° | 180.0° |
| H7 | C7 | N25 | HN2A | 177.9° | 55.9° |
| H7 | C7 | C8 | H8 | 170.3° | 65.0° |
| H7 | C7 | C8 | H8A | 69.7° | 175.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 40.7° | 37.9° |
| H15 | C15 | C16 | H16A | 79.3° | 86.0° |
| H15A | C15 | C16 | H16 | 160.7° | 160.2° |
| H15A | C15 | C16 | H16A | 40.7° | 36.3° |
| H16 | C16 | C17 | H17 | 160.3° | 159.1° |
| H16 | C16 | C17 | H17A | 40.3° | 35.8° |
| H16A | C16 | C17 | H17 | 40.3° | 35.2° |
| H16A | C16 | C17 | H17A | 79.7° | 88.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
