7LD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.33Å | 1.33Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.34Å | Aromatic |
| C15 | C7 | sing | 1.51Å | 1.40Å | |
| C15 | C11 | sing | 1.54Å | 1.54Å | |
| C7 | C3 | sing | 1.46Å | 1.32Å | Aromatic |
| N1 | C1 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | C11 | sing | 1.46Å | 1.47Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C11 | C9 | sing | 1.51Å | 1.41Å | |
| C3 | C1 | doub | 1.40Å | 1.32Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C1 | C4 | sing | 1.39Å | 1.33Å | Aromatic |
| C9 | C6 | sing | 1.48Å | 1.39Å | |
| C9 | C10 | doub | 1.32Å | 1.40Å | |
| C6 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.51Å | 1.40Å | |
| C14 | C16 | sing | 1.51Å | 1.40Å | |
| C17 | N3 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N3 | sing | 1.35Å | 1.35Å | |
| C16 | O1 | doub | 1.21Å | 1.23Å | |
| N3 | C19 | sing | 1.46Å | 1.47Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N2 | C11 | 107.8° | 111.0° |
| C12 | N2 | C13 | 109.1° | 111.0° |
| N2 | C12 | H16 | 109.5° | 109.5° |
| N2 | C12 | H17 | 109.4° | 109.4° |
| N2 | C12 | H18 | 109.5° | 109.5° |
| C7 | C8 | N1 | 108.5° | 110.3° |
| C8 | C7 | C15 | 133.3° | 135.1° |
| C8 | C7 | C3 | 106.2° | 105.1° |
| C7 | C8 | H4 | 125.8° | 124.8° |
| C8 | N1 | C1 | 108.2° | 110.4° |
| C8 | N1 | H1 | 125.9° | 124.8° |
| N1 | C8 | H4 | 125.8° | 124.9° |
| C7 | C15 | C11 | 112.3° | 109.3° |
| C15 | C7 | C3 | 120.4° | 119.7° |
| C7 | C15 | H8 | 108.8° | 109.5° |
| C7 | C15 | H9 | 108.8° | 109.5° |
| C15 | C11 | N2 | 111.4° | 109.6° |
| C15 | C11 | C9 | 112.7° | 113.4° |
| C11 | C15 | H8 | 108.8° | 109.5° |
| C11 | C15 | H9 | 108.8° | 109.5° |
| C15 | C11 | H19 | 106.0° | 106.9° |
| C7 | C3 | C1 | 110.7° | 108.9° |
| C7 | C3 | C6 | 124.8° | 125.6° |
| N1 | C1 | C3 | 106.4° | 105.3° |
| N1 | C1 | C4 | 133.9° | 137.4° |
| C1 | N1 | H1 | 125.9° | 124.8° |
| C11 | N2 | C13 | 107.4° | 113.0° |
| N2 | C11 | C9 | 112.1° | 112.9° |
| N2 | C11 | H19 | 106.7° | 106.9° |
| N2 | C13 | C14 | 110.2° | 108.4° |
| N2 | C13 | H6 | 109.3° | 109.6° |
| N2 | C13 | H7 | 109.3° | 109.8° |
| C11 | C9 | C6 | 117.0° | 117.9° |
| C11 | C9 | C10 | 122.0° | 123.0° |
| C9 | C11 | H19 | 107.5° | 106.6° |
| C1 | C3 | C6 | 124.5° | 125.6° |
| C3 | C1 | C4 | 119.7° | 117.3° |
| C3 | C6 | C9 | 119.2° | 114.2° |
| C3 | C6 | C2 | 118.7° | 115.6° |
| C13 | C14 | C10 | 109.1° | 108.4° |
| C13 | C14 | C16 | 109.8° | 109.7° |
| C14 | C13 | H6 | 109.3° | 109.6° |
| C14 | C13 | H7 | 109.3° | 109.7° |
| C13 | C14 | H21 | 108.3° | 109.7° |
| C1 | C4 | C5 | 119.5° | 117.5° |
| C1 | C4 | H2 | 120.3° | 121.2° |
| C6 | C9 | C10 | 120.4° | 119.1° |
| C9 | C6 | C2 | 122.1° | 130.2° |
| C9 | C10 | C14 | 122.9° | 121.7° |
| C9 | C10 | H5 | 118.6° | 119.2° |
| C6 | C2 | C5 | 117.8° | 119.7° |
| C6 | C2 | H20 | 121.1° | 120.1° |
| C4 | C5 | C2 | 119.9° | 124.3° |
| C5 | C4 | H2 | 120.3° | 121.2° |
| C4 | C5 | H3 | 120.1° | 117.8° |
| C10 | C14 | C16 | 109.5° | 109.7° |
| C14 | C10 | H5 | 118.5° | 119.1° |
| C10 | C14 | H21 | 110.1° | 109.7° |
| C14 | C16 | N3 | 117.3° | 120.0° |
| C14 | C16 | O1 | 120.1° | 120.0° |
| C16 | C14 | H21 | 110.0° | 109.7° |
| N3 | C17 | C18 | 108.6° | 109.4° |
| C17 | N3 | C16 | 123.9° | 120.0° |
| C17 | N3 | C19 | 114.8° | 120.1° |
| N3 | C17 | H10 | 109.7° | 109.5° |
| N3 | C17 | H11 | 109.7° | 109.5° |
| C18 | C17 | H10 | 109.7° | 109.5° |
| C18 | C17 | H11 | 109.7° | 109.4° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.5° | 109.5° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C2 | C5 | H3 | 120.1° | 117.9° |
| C5 | C2 | H20 | 121.1° | 120.1° |
| N3 | C16 | O1 | 122.6° | 120.0° |
| C16 | N3 | C19 | 121.4° | 120.0° |
| N3 | C19 | C20 | 110.3° | 109.5° |
| N3 | C19 | H22 | 109.3° | 109.5° |
| N3 | C19 | H23 | 109.3° | 109.4° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C19 | C20 | H13 | 109.5° | 109.4° |
| C19 | C20 | H14 | 109.5° | 109.4° |
| C20 | C19 | H22 | 109.3° | 109.5° |
| C20 | C19 | H23 | 109.3° | 109.4° |
| H6 | C13 | H7 | 109.5° | 109.6° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.4° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N2 | C11 | C15 | 63.3° | 69.3° |
| C12 | N2 | C11 | C13 | 117.4° | 125.4° |
| C12 | N2 | C11 | C9 | 169.5° | 163.2° |
| C12 | N2 | C13 | C14 | 175.4° | 169.7° |
| C12 | N2 | C13 | H6 | 64.5° | 70.6° |
| C12 | N2 | C13 | H7 | 55.3° | 49.9° |
| N2 | C12 | H16 | H17 | 120.0° | 120.0° |
| N2 | C12 | H16 | H18 | 120.0° | 120.0° |
| N2 | C12 | H17 | H18 | 120.0° | 120.0° |
| C12 | N2 | C11 | H19 | 52.0° | 46.2° |
| C7 | C8 | N1 | H4 | 180.0° | 180.0° |
| C8 | C7 | C15 | C3 | 178.1° | 179.8° |
| C8 | C7 | C15 | C11 | 160.5° | 154.8° |
| C7 | C8 | N1 | C1 | 0.3° | 0.1° |
| C8 | C7 | C3 | C1 | 0.2° | 0.7° |
| C8 | C7 | C3 | C6 | 179.0° | 179.3° |
| C7 | C8 | N1 | H1 | 179.7° | 179.6° |
| C8 | C7 | C15 | H8 | 40.1° | 34.9° |
| C8 | C7 | C15 | H9 | 79.0° | 85.2° |
| N1 | C8 | C7 | C15 | 178.5° | 179.3° |
| N1 | C8 | C7 | C3 | 0.3° | 0.4° |
| C8 | N1 | C1 | H1 | 180.0° | 179.7° |
| C8 | N1 | C1 | C3 | 0.2° | 0.4° |
| C8 | N1 | C1 | C4 | 179.9° | 179.5° |
| C7 | C15 | C11 | H8 | 120.4° | 119.9° |
| C7 | C15 | C11 | H9 | 120.4° | 120.0° |
| C7 | C15 | C11 | N2 | 167.2° | 175.2° |
| C7 | C15 | C11 | C9 | 40.3° | 48.0° |
| C15 | C7 | C3 | C1 | 178.7° | 179.1° |
| C15 | C7 | C3 | C6 | 0.4° | 0.9° |
| C15 | C7 | C8 | H4 | 1.4° | 0.7° |
| C7 | C15 | H8 | H9 | 118.7° | 120.1° |
| C7 | C15 | C11 | H19 | 77.1° | 69.3° |
| C11 | C15 | C7 | C3 | 21.4° | 25.4° |
| C15 | C11 | N2 | C9 | 127.3° | 127.5° |
| C15 | C11 | N2 | H19 | 115.2° | 115.5° |
| C15 | C11 | N2 | C13 | 179.3° | 165.3° |
| C15 | C11 | C9 | H19 | 116.4° | 117.4° |
| C15 | C11 | C9 | C6 | 39.8° | 49.8° |
| C15 | C11 | C9 | C10 | 149.5° | 130.2° |
| C11 | C15 | H8 | H9 | 118.7° | 120.1° |
| C7 | C3 | C1 | N1 | 0.0° | 0.6° |
| C7 | C3 | C1 | C6 | 179.1° | 179.9° |
| C7 | C3 | C1 | C4 | 179.7° | 179.3° |
| C7 | C3 | C6 | C9 | 1.9° | 1.3° |
| C7 | C3 | C6 | C2 | 179.6° | 179.2° |
| C3 | C7 | C8 | H4 | 179.7° | 179.5° |
| C3 | C7 | C15 | H8 | 141.8° | 145.4° |
| C3 | C7 | C15 | H9 | 99.0° | 94.5° |
| N1 | C1 | C3 | C4 | 179.8° | 179.9° |
| N1 | C1 | C3 | C6 | 179.1° | 179.3° |
| N1 | C1 | C4 | C5 | 180.0° | 179.9° |
| N1 | C1 | C4 | H2 | 0.0° | 0.1° |
| C1 | N1 | C8 | H4 | 179.7° | 179.9° |
| N2 | C11 | C9 | H19 | 117.0° | 117.2° |
| C11 | N2 | C13 | C14 | 68.1° | 64.8° |
| N2 | C11 | C9 | C6 | 166.4° | 175.2° |
| N2 | C11 | C9 | C10 | 22.9° | 4.8° |
| C11 | N2 | C13 | H6 | 52.0° | 54.8° |
| C11 | N2 | C13 | H7 | 171.8° | 175.4° |
| N2 | C11 | C15 | H8 | 72.4° | 64.9° |
| N2 | C11 | C15 | H9 | 46.8° | 55.2° |
| C11 | N2 | C12 | H16 | 180.0° | 60.0° |
| C11 | N2 | C12 | H17 | 60.0° | 180.0° |
| C11 | N2 | C12 | H18 | 60.0° | 60.0° |
| C13 | N2 | C11 | C9 | 52.1° | 37.8° |
| N2 | C13 | C14 | H6 | 120.1° | 119.7° |
| N2 | C13 | C14 | H7 | 120.1° | 119.9° |
| N2 | C13 | C14 | C10 | 51.2° | 56.2° |
| N2 | C13 | C14 | C16 | 171.2° | 175.9° |
| N2 | C13 | H6 | H7 | 119.7° | 120.6° |
| C13 | N2 | C12 | H16 | 63.7° | 173.5° |
| C13 | N2 | C12 | H17 | 56.3° | 53.5° |
| C13 | N2 | C12 | H18 | 176.3° | 66.5° |
| C13 | N2 | C11 | H19 | 65.4° | 79.2° |
| N2 | C13 | C14 | H21 | 68.6° | 63.6° |
| C11 | C9 | C6 | C3 | 19.7° | 23.3° |
| C11 | C9 | C6 | C10 | 170.8° | 180.0° |
| C11 | C9 | C6 | C2 | 157.9° | 156.1° |
| C11 | C9 | C10 | C14 | 7.6° | 0.1° |
| C11 | C9 | C10 | H5 | 172.4° | 179.8° |
| C9 | C11 | C15 | H8 | 160.7° | 167.9° |
| C9 | C11 | C15 | H9 | 80.2° | 72.0° |
| C1 | C3 | C6 | C9 | 179.0° | 178.6° |
| C1 | C3 | C6 | C2 | 1.3° | 0.9° |
| C3 | C1 | C4 | C5 | 0.3° | 0.3° |
| C3 | C1 | N1 | H1 | 179.8° | 179.9° |
| C3 | C1 | C4 | H2 | 179.7° | 179.8° |
| C6 | C3 | C1 | C4 | 1.1° | 0.8° |
| C3 | C6 | C9 | C2 | 177.6° | 179.4° |
| C3 | C6 | C9 | C10 | 169.5° | 156.7° |
| C3 | C6 | C2 | C5 | 0.7° | 0.4° |
| C3 | C6 | C2 | H20 | 179.3° | 179.6° |
| C13 | C14 | C10 | C9 | 20.9° | 25.6° |
| C13 | C14 | C10 | C16 | 120.3° | 119.7° |
| C13 | C14 | C10 | H21 | 118.7° | 119.8° |
| C13 | C14 | C16 | H21 | 119.1° | 120.6° |
| C13 | C14 | C16 | N3 | 91.1° | 147.3° |
| C13 | C14 | C16 | O1 | 88.3° | 32.7° |
| C13 | C14 | C10 | H5 | 159.1° | 154.5° |
| C14 | C13 | H6 | H7 | 119.7° | 120.4° |
| C1 | C4 | C5 | H2 | 180.0° | 179.9° |
| C1 | C4 | C5 | C2 | 0.2° | 0.1° |
| C4 | C1 | N1 | H1 | 0.1° | 0.2° |
| C1 | C4 | C5 | H3 | 179.8° | 179.8° |
| C6 | C9 | C10 | C14 | 177.9° | 179.9° |
| C9 | C6 | C2 | C5 | 178.4° | 179.0° |
| C6 | C9 | C10 | H5 | 2.1° | 0.2° |
| C6 | C9 | C11 | H19 | 76.6° | 67.6° |
| C9 | C6 | C2 | H20 | 1.7° | 1.0° |
| C10 | C9 | C6 | C2 | 12.9° | 23.9° |
| C9 | C10 | C14 | H5 | 180.0° | 179.9° |
| C9 | C10 | C14 | C16 | 141.1° | 145.3° |
| C10 | C9 | C11 | H19 | 94.1° | 112.4° |
| C9 | C10 | C14 | H21 | 97.9° | 94.1° |
| C6 | C2 | C5 | C4 | 0.0° | 0.1° |
| C6 | C2 | C5 | H20 | 180.0° | 180.0° |
| C6 | C2 | C5 | H3 | 180.0° | 179.9° |
| C4 | C5 | C2 | H3 | 180.0° | 180.0° |
| C4 | C5 | C2 | H20 | 180.0° | 180.0° |
| C10 | C14 | C16 | H21 | 121.1° | 120.5° |
| C10 | C14 | C16 | N3 | 149.1° | 93.8° |
| C10 | C14 | C16 | O1 | 31.5° | 86.2° |
| C10 | C14 | C13 | H6 | 68.8° | 63.5° |
| C10 | C14 | C13 | H7 | 171.3° | 176.1° |
| C14 | C16 | N3 | C17 | 1.2° | 5.1° |
| C14 | C16 | N3 | O1 | 179.4° | 179.9° |
| C14 | C16 | N3 | C19 | 179.9° | 174.9° |
| C16 | C14 | C10 | H5 | 38.9° | 34.7° |
| C16 | C14 | C13 | H6 | 51.2° | 56.2° |
| C16 | C14 | C13 | H7 | 68.6° | 64.2° |
| N3 | C17 | C18 | H10 | 119.9° | 120.1° |
| N3 | C17 | C18 | H11 | 119.9° | 119.9° |
| C17 | N3 | C16 | C19 | 178.8° | 180.0° |
| C17 | N3 | C16 | O1 | 179.4° | 174.8° |
| C17 | N3 | C19 | C20 | 99.3° | 89.9° |
| N3 | C17 | H10 | H11 | 120.4° | 120.0° |
| C17 | N3 | C19 | H22 | 20.8° | 150.0° |
| C17 | N3 | C19 | H23 | 140.6° | 30.0° |
| N3 | C17 | C18 | H24 | 180.0° | 59.9° |
| N3 | C17 | C18 | H25 | 60.0° | 60.1° |
| N3 | C17 | C18 | H26 | 60.0° | 180.0° |
| C18 | C17 | N3 | C16 | 116.5° | 94.1° |
| C18 | C17 | N3 | C19 | 62.3° | 85.9° |
| C18 | C17 | H10 | H11 | 120.4° | 120.0° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| C2 | C5 | C4 | H2 | 179.8° | 179.8° |
| C16 | N3 | C19 | C20 | 81.8° | 90.0° |
| C16 | N3 | C17 | H10 | 123.7° | 25.9° |
| C16 | N3 | C17 | H11 | 3.4° | 146.0° |
| N3 | C16 | C14 | H21 | 28.1° | 26.8° |
| C16 | N3 | C19 | H22 | 158.0° | 30.0° |
| C16 | N3 | C19 | H23 | 38.3° | 150.1° |
| O1 | C16 | N3 | C19 | 0.7° | 5.1° |
| O1 | C16 | C14 | H21 | 152.5° | 153.3° |
| N3 | C19 | C20 | H22 | 120.1° | 120.0° |
| N3 | C19 | C20 | H23 | 120.1° | 119.9° |
| C19 | N3 | C17 | H10 | 57.5° | 154.0° |
| C19 | N3 | C17 | H11 | 177.8° | 34.0° |
| N3 | C19 | C20 | H12 | 180.0° | 180.0° |
| N3 | C19 | C20 | H13 | 60.0° | 60.0° |
| N3 | C19 | C20 | H14 | 60.0° | 60.1° |
| N3 | C19 | H22 | H23 | 119.6° | 120.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 119.9° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C20 | C19 | H22 | H23 | 119.6° | 120.0° |
| H1 | N1 | C8 | H4 | 0.3° | 0.4° |
| H2 | C4 | C5 | H3 | 0.2° | 0.2° |
| H3 | C5 | C2 | H20 | 0.0° | 0.1° |
| H5 | C10 | C14 | H21 | 82.1° | 85.8° |
| H6 | C13 | C14 | H21 | 171.3° | 176.8° |
| H7 | C13 | C14 | H21 | 51.5° | 56.3° |
| H8 | C15 | C11 | H19 | 43.3° | 50.7° |
| H9 | C15 | C11 | H19 | 162.5° | 170.7° |
| H10 | C17 | C18 | H24 | 60.1° | 180.0° |
| H10 | C17 | C18 | H25 | 179.9° | 60.0° |
| H10 | C17 | C18 | H26 | 59.9° | 59.9° |
| H11 | C17 | C18 | H24 | 60.1° | 60.0° |
| H11 | C17 | C18 | H25 | 59.9° | 180.0° |
| H11 | C17 | C18 | H26 | 179.9° | 60.1° |
| H12 | C20 | H13 | H14 | 120.0° | 120.1° |
| H12 | C20 | C19 | H22 | 59.9° | 60.0° |
| H12 | C20 | C19 | H23 | 59.9° | 60.0° |
| H13 | C20 | C19 | H22 | 179.9° | 180.0° |
| H13 | C20 | C19 | H23 | 60.1° | 60.0° |
| H14 | C20 | C19 | H22 | 60.1° | 60.0° |
| H14 | C20 | C19 | H23 | 179.9° | 180.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.0° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
