7QW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C | sing | 1.54Å | 1.53Å | |
| C19 | N1 | sing | 1.48Å | 1.47Å | |
| C4 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.55Å | 1.53Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.49Å | 1.47Å | |
| C2 | C1 | sing | 1.55Å | 1.51Å | |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C13 | doub | 1.42Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | O | sing | 1.36Å | 1.28Å | |
| C14 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| N | H22 | sing | 1.01Å | 1.00Å | |
| O | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N1 | 110.9° | 109.5° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | C9 | 119.3° | 119.9° |
| C4 | C3 | H11 | 109.1° | 109.5° |
| C4 | C3 | H12 | 109.1° | 109.5° |
| C3 | N1 | C19 | 113.4° | 111.0° |
| C3 | N1 | C2 | 112.8° | 111.0° |
| N1 | C3 | H11 | 109.1° | 109.5° |
| N1 | C3 | H12 | 109.1° | 109.5° |
| C4 | C5 | C6 | 120.6° | 120.3° |
| C5 | C4 | C9 | 119.0° | 120.1° |
| C4 | C5 | H9 | 119.7° | 119.9° |
| C5 | C6 | C7 | 119.9° | 120.1° |
| C5 | C6 | H8 | 120.0° | 120.0° |
| C6 | C5 | H9 | 119.7° | 119.8° |
| C | C19 | N1 | 107.5° | 107.1° |
| C19 | C | C1 | 105.3° | 105.1° |
| C19 | C | N | 108.4° | 110.3° |
| C | C19 | H18 | 110.0° | 109.9° |
| C | C19 | H19 | 109.9° | 109.9° |
| C19 | C | H20 | 111.0° | 110.3° |
| C19 | N1 | C2 | 105.0° | 105.8° |
| N1 | C19 | H18 | 110.0° | 109.9° |
| N1 | C19 | H19 | 109.9° | 110.0° |
| C4 | C9 | C8 | 121.5° | 119.9° |
| C4 | C9 | H10 | 119.3° | 120.1° |
| C1 | C | N | 108.8° | 110.3° |
| C | C1 | C2 | 102.5° | 102.9° |
| C | C1 | H16 | 111.2° | 110.7° |
| C | C1 | H17 | 111.2° | 110.9° |
| C1 | C | H20 | 111.0° | 110.3° |
| N | C | H20 | 112.0° | 110.4° |
| C | N | H21 | 109.5° | 111.0° |
| C | N | H22 | 109.5° | 111.0° |
| N1 | C2 | C1 | 105.5° | 103.2° |
| N1 | C2 | H14 | 110.5° | 110.7° |
| N1 | C2 | H15 | 110.4° | 110.7° |
| C1 | C2 | H14 | 110.4° | 110.7° |
| C1 | C2 | H15 | 110.5° | 110.7° |
| C2 | C1 | H16 | 111.2° | 110.7° |
| C2 | C1 | H17 | 111.2° | 110.8° |
| C6 | C7 | C8 | 120.6° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C7 | C6 | H8 | 120.1° | 119.9° |
| C9 | C8 | C7 | 118.4° | 119.7° |
| C9 | C8 | C10 | 120.8° | 120.1° |
| C8 | C9 | H10 | 119.3° | 120.0° |
| C7 | C8 | C10 | 120.8° | 120.1° |
| C8 | C7 | H7 | 119.7° | 120.1° |
| C8 | C10 | C11 | 120.3° | 119.7° |
| C8 | C10 | C18 | 120.9° | 119.7° |
| C11 | C10 | C18 | 118.8° | 120.5° |
| C10 | C11 | C12 | 121.4° | 120.9° |
| C10 | C11 | H5 | 119.3° | 119.5° |
| C10 | C18 | C17 | 121.4° | 119.3° |
| C10 | C18 | H6 | 119.3° | 120.4° |
| C11 | C12 | C13 | 121.2° | 119.9° |
| C11 | C12 | H4 | 119.4° | 120.0° |
| C12 | C11 | H5 | 119.3° | 119.6° |
| C18 | C17 | C13 | 118.7° | 119.7° |
| C18 | C17 | C16 | 122.8° | 122.0° |
| C17 | C18 | H6 | 119.3° | 120.3° |
| C12 | C13 | C17 | 118.4° | 119.6° |
| C12 | C13 | C14 | 125.0° | 121.9° |
| C13 | C12 | H4 | 119.4° | 120.1° |
| C13 | C17 | C16 | 118.5° | 118.2° |
| C17 | C13 | C14 | 116.6° | 118.5° |
| C17 | C16 | C15 | 119.1° | 118.8° |
| C17 | C16 | H2 | 120.5° | 120.6° |
| C13 | C14 | O | 116.6° | 120.1° |
| C13 | C14 | N2 | 124.1° | 119.8° |
| C16 | C15 | N2 | 124.0° | 121.9° |
| C16 | C15 | H1 | 118.0° | 119.1° |
| C15 | C16 | H2 | 120.5° | 120.5° |
| O | C14 | N2 | 119.4° | 120.1° |
| C14 | O | H3 | 109.5° | 114.0° |
| C14 | N2 | C15 | 117.7° | 122.7° |
| N2 | C15 | H1 | 118.0° | 119.0° |
| H11 | C3 | H12 | 109.5° | 109.4° |
| H14 | C2 | H15 | 109.5° | 110.7° |
| H16 | C1 | H17 | 109.4° | 110.6° |
| H18 | C19 | H19 | 109.5° | 110.0° |
| H21 | N | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N1 | H11 | 120.2° | 120.0° |
| C4 | C3 | N1 | H12 | 120.3° | 120.0° |
| C3 | C4 | C5 | C9 | 169.4° | 179.8° |
| C3 | C4 | C5 | C6 | 166.4° | 180.0° |
| C4 | C3 | N1 | C19 | 180.0° | 172.7° |
| C4 | C3 | N1 | C2 | 60.8° | 69.9° |
| C3 | C4 | C9 | C8 | 166.0° | 179.7° |
| C3 | C4 | C5 | H9 | 13.5° | 0.2° |
| C3 | C4 | C9 | H10 | 14.0° | 0.0° |
| C4 | C3 | H11 | H12 | 119.3° | 120.0° |
| N1 | C3 | C4 | C5 | 81.6° | 90.0° |
| C3 | N1 | C19 | C | 145.5° | 145.8° |
| C3 | N1 | C19 | C2 | 123.6° | 120.5° |
| N1 | C3 | C4 | C9 | 87.8° | 89.7° |
| C3 | N1 | C2 | C1 | 160.8° | 159.7° |
| N1 | C3 | H11 | H12 | 119.3° | 120.0° |
| C3 | N1 | C2 | H14 | 41.4° | 41.3° |
| C3 | N1 | C2 | H15 | 79.8° | 81.8° |
| C3 | N1 | C19 | H18 | 25.8° | 94.9° |
| C3 | N1 | C19 | H19 | 94.8° | 26.5° |
| C4 | C5 | C6 | H9 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C5 | C4 | C9 | C8 | 3.6° | 0.5° |
| C4 | C5 | C6 | H8 | 179.2° | 180.0° |
| C5 | C4 | C9 | H10 | 176.4° | 179.8° |
| C5 | C4 | C3 | H11 | 158.2° | 150.0° |
| C5 | C4 | C3 | H12 | 38.7° | 30.0° |
| C6 | C5 | C4 | C9 | 3.0° | 0.2° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.8° | 0.1° |
| C5 | C6 | C7 | H7 | 179.2° | 179.9° |
| C | C19 | N1 | H18 | 119.7° | 119.3° |
| C | C19 | N1 | H19 | 119.7° | 119.4° |
| C19 | C | C1 | N | 116.0° | 118.9° |
| C19 | C | C1 | H20 | 120.2° | 118.9° |
| C19 | C | N | H20 | 122.9° | 122.2° |
| C | C19 | N1 | C2 | 22.0° | 25.4° |
| C19 | C | C1 | C2 | 22.4° | 22.0° |
| C19 | C | C1 | H16 | 96.5° | 140.3° |
| C19 | C | C1 | H17 | 141.3° | 96.6° |
| C | C19 | H18 | H19 | 120.9° | 121.1° |
| C19 | C | N | H21 | 180.0° | 180.0° |
| C19 | C | N | H22 | 60.0° | 56.1° |
| N1 | C19 | C | C1 | 0.8° | 1.3° |
| N1 | C19 | C | N | 117.1° | 117.6° |
| C19 | N1 | C2 | C1 | 36.8° | 39.3° |
| C19 | N1 | C3 | H11 | 59.8° | 52.7° |
| C19 | N1 | C3 | H12 | 59.7° | 67.2° |
| C19 | N1 | C2 | H14 | 82.5° | 79.2° |
| C19 | N1 | C2 | H15 | 156.2° | 157.7° |
| N1 | C19 | H18 | H19 | 120.9° | 121.3° |
| N1 | C19 | C | H20 | 119.4° | 120.2° |
| C4 | C9 | C8 | H10 | 180.0° | 179.7° |
| C4 | C9 | C8 | C7 | 2.0° | 0.6° |
| C4 | C9 | C8 | C10 | 178.1° | 179.8° |
| C9 | C4 | C5 | H9 | 177.0° | 180.0° |
| C9 | C4 | C3 | H11 | 32.4° | 30.3° |
| C9 | C4 | C3 | H12 | 151.9° | 150.2° |
| C1 | C | N | H20 | 123.1° | 122.2° |
| C | C1 | C2 | N1 | 36.6° | 37.4° |
| C | C1 | C2 | H16 | 118.9° | 118.3° |
| C | C1 | C2 | H17 | 118.9° | 118.6° |
| C | C1 | C2 | H14 | 82.7° | 81.0° |
| C | C1 | C2 | H15 | 156.0° | 155.9° |
| C | C1 | H16 | H17 | 123.2° | 123.3° |
| C1 | C | C19 | H18 | 120.5° | 120.6° |
| C1 | C | C19 | H19 | 118.8° | 118.2° |
| C1 | C | N | H21 | 66.0° | 64.3° |
| C1 | C | N | H22 | 54.0° | 59.6° |
| N | C | C1 | C2 | 138.4° | 140.8° |
| N | C | C1 | H16 | 19.5° | 100.8° |
| N | C | C1 | H17 | 102.7° | 22.3° |
| N | C | C19 | H18 | 123.2° | 1.7° |
| N | C | C19 | H19 | 2.6° | 122.9° |
| C | N | H21 | H22 | 120.0° | 124.0° |
| N1 | C2 | C1 | H14 | 119.4° | 118.5° |
| N1 | C2 | C1 | H15 | 119.4° | 118.4° |
| C2 | N1 | C3 | H11 | 179.0° | 170.1° |
| C2 | N1 | C3 | H12 | 59.4° | 50.1° |
| N1 | C2 | H14 | H15 | 121.8° | 123.1° |
| N1 | C2 | C1 | H16 | 82.3° | 155.8° |
| N1 | C2 | C1 | H17 | 155.5° | 81.1° |
| C2 | N1 | C19 | H18 | 97.7° | 144.7° |
| C2 | N1 | C19 | H19 | 141.6° | 94.0° |
| C1 | C2 | H14 | H15 | 121.8° | 123.1° |
| C2 | C1 | H16 | H17 | 123.2° | 123.2° |
| C2 | C1 | C | H20 | 97.9° | 96.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 179.7° | 179.9° |
| C7 | C6 | C5 | H9 | 179.2° | 179.7° |
| C9 | C8 | C7 | C10 | 179.9° | 179.6° |
| C9 | C8 | C10 | C11 | 157.8° | 0.4° |
| C9 | C8 | C10 | C18 | 24.1° | 179.2° |
| C9 | C8 | C7 | H7 | 179.8° | 179.7° |
| C7 | C8 | C10 | C11 | 22.1° | 180.0° |
| C7 | C8 | C10 | C18 | 156.0° | 0.4° |
| C8 | C7 | C6 | H8 | 179.2° | 180.0° |
| C7 | C8 | C9 | H10 | 178.0° | 179.7° |
| C8 | C10 | C11 | C18 | 178.1° | 179.6° |
| C8 | C10 | C11 | C12 | 176.3° | 179.9° |
| C8 | C10 | C18 | C17 | 176.9° | 179.5° |
| C8 | C10 | C11 | H5 | 3.7° | 0.0° |
| C8 | C10 | C18 | H6 | 3.1° | 0.4° |
| C10 | C8 | C7 | H7 | 0.3° | 0.1° |
| C10 | C8 | C9 | H10 | 1.9° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 179.9° |
| C11 | C10 | C18 | C17 | 1.2° | 0.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H4 | 179.4° | 179.9° |
| C11 | C10 | C18 | H6 | 178.8° | 180.0° |
| C18 | C10 | C11 | C12 | 1.8° | 0.5° |
| C10 | C18 | C17 | H6 | 180.0° | 179.1° |
| C10 | C18 | C17 | C13 | 0.6° | 0.9° |
| C10 | C18 | C17 | C16 | 179.8° | 179.6° |
| C18 | C10 | C11 | H5 | 178.2° | 179.5° |
| C11 | C12 | C13 | H4 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 1.2° | 0.0° |
| C11 | C12 | C13 | C14 | 177.0° | 179.5° |
| C18 | C17 | C13 | C12 | 1.7° | 0.5° |
| C18 | C17 | C13 | C16 | 179.3° | 179.5° |
| C18 | C17 | C13 | C14 | 176.6° | 180.0° |
| C18 | C17 | C16 | C15 | 178.1° | 179.7° |
| C18 | C17 | C16 | H2 | 1.9° | 0.3° |
| C12 | C13 | C17 | C14 | 178.3° | 179.5° |
| C12 | C13 | C17 | C16 | 179.0° | 180.0° |
| C12 | C13 | C14 | O | 0.4° | 0.3° |
| C12 | C13 | C14 | N2 | 179.6° | 179.9° |
| C13 | C12 | C11 | H5 | 179.4° | 180.0° |
| C13 | C17 | C16 | C15 | 1.1° | 0.2° |
| C17 | C13 | C14 | O | 177.8° | 179.8° |
| C17 | C13 | C14 | N2 | 2.2° | 0.5° |
| C13 | C17 | C16 | H2 | 178.9° | 179.8° |
| C17 | C13 | C12 | H4 | 178.8° | 179.9° |
| C13 | C17 | C18 | H6 | 179.4° | 180.0° |
| C16 | C17 | C13 | C14 | 2.7° | 0.5° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | N2 | 1.3° | 0.0° |
| C17 | C16 | C15 | H1 | 178.7° | 180.0° |
| C16 | C17 | C18 | H6 | 0.2° | 0.5° |
| C13 | C14 | O | N2 | 180.0° | 179.7° |
| C13 | C14 | N2 | C15 | 0.1° | 0.3° |
| C14 | C13 | C12 | H4 | 3.0° | 0.6° |
| C13 | C14 | O | H3 | 180.0° | 90.3° |
| C16 | C15 | N2 | C14 | 2.0° | 0.0° |
| C16 | C15 | N2 | H1 | 180.0° | 179.9° |
| O | C14 | N2 | C15 | 179.9° | 180.0° |
| C14 | N2 | C15 | H1 | 178.0° | 179.9° |
| N2 | C14 | O | H3 | 0.0° | 90.0° |
| N2 | C15 | C16 | H2 | 178.7° | 179.9° |
| H1 | C15 | C16 | H2 | 1.3° | 0.0° |
| H4 | C12 | C11 | H5 | 0.6° | 0.1° |
| H7 | C7 | C6 | H8 | 0.8° | 0.1° |
| H8 | C6 | C5 | H9 | 0.8° | 0.2° |
| H14 | C2 | C1 | H16 | 158.4° | 37.3° |
| H14 | C2 | C1 | H17 | 36.2° | 160.4° |
| H15 | C2 | C1 | H16 | 37.1° | 85.8° |
| H15 | C2 | C1 | H17 | 85.1° | 37.3° |
| H16 | C1 | C | H20 | 143.3° | 21.4° |
| H17 | C1 | C | H20 | 21.1° | 144.5° |
| H18 | C19 | C | H20 | 0.3° | 120.5° |
| H19 | C19 | C | H20 | 120.9° | 0.7° |
| H20 | C | N | H21 | 57.1° | 57.8° |
| H20 | C | N | H22 | 177.1° | 178.2° |
