8DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C16 | sing | 1.47Å | 1.47Å | |
| N1 | C17 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | N | sing | 1.47Å | 1.47Å | |
| C18 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.37Å | 1.41Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | |
| C2 | O1 | sing | 1.34Å | 1.39Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.41Å | 1.44Å | |
| O1 | C3 | sing | 1.35Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C | O | doub | 1.22Å | 1.24Å | |
| C | C8 | sing | 1.48Å | 1.48Å | |
| C3 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.48Å | 1.49Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H14 | sing | 1.01Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N1 | C17 | 112.7° | 111.3° |
| N1 | C16 | C15 | 111.8° | 109.4° |
| C16 | N1 | H14 | 108.6° | 111.0° |
| N1 | C16 | H16 | 108.9° | 109.5° |
| N1 | C16 | H17 | 108.9° | 109.5° |
| N1 | C17 | C18 | 111.2° | 109.3° |
| N1 | C17 | H12 | 109.0° | 109.5° |
| N1 | C17 | H13 | 109.0° | 109.5° |
| C17 | N1 | H14 | 108.7° | 111.1° |
| C16 | C15 | N | 107.3° | 108.8° |
| C15 | C16 | H16 | 108.9° | 109.6° |
| C15 | C16 | H17 | 108.9° | 109.3° |
| C16 | C15 | H18 | 110.0° | 109.6° |
| C16 | C15 | H19 | 110.0° | 109.6° |
| C17 | C18 | N | 108.4° | 108.5° |
| C17 | C18 | H10 | 109.7° | 109.6° |
| C17 | C18 | H11 | 109.8° | 109.8° |
| C18 | C17 | H12 | 109.0° | 109.5° |
| C18 | C17 | H13 | 109.0° | 109.5° |
| C15 | N | C18 | 123.4° | 118.3° |
| C15 | N | C2 | 118.1° | 120.9° |
| N | C15 | H18 | 110.0° | 109.8° |
| N | C15 | H19 | 110.0° | 109.3° |
| C18 | N | C2 | 118.1° | 120.9° |
| N | C18 | H10 | 109.7° | 109.6° |
| N | C18 | H11 | 109.7° | 109.7° |
| N | C2 | C1 | 127.6° | 118.7° |
| N | C2 | O1 | 108.6° | 118.7° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | C9 | 120.8° | 119.8° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C11 | C10 | H8 | 119.6° | 120.1° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C11 | C12 | H6 | 120.1° | 119.9° |
| C12 | C11 | H7 | 119.9° | 119.9° |
| C1 | C2 | O1 | 123.7° | 122.5° |
| C2 | C1 | C | 119.1° | 119.5° |
| C2 | C1 | H9 | 120.4° | 120.2° |
| C2 | O1 | C3 | 119.4° | 122.3° |
| C10 | C9 | C4 | 121.0° | 120.1° |
| C10 | C9 | C14 | 118.2° | 119.8° |
| C9 | C10 | H8 | 119.6° | 120.1° |
| C1 | C | O | 121.4° | 121.3° |
| C1 | C | C8 | 116.9° | 117.4° |
| C | C1 | H9 | 120.5° | 120.3° |
| O1 | C3 | C8 | 121.1° | 119.8° |
| O1 | C3 | C4 | 117.3° | 120.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | H5 | 119.8° | 120.0° |
| C13 | C12 | H6 | 120.1° | 119.9° |
| O | C | C8 | 121.7° | 121.3° |
| C | C8 | C3 | 119.8° | 118.4° |
| C | C8 | C7 | 121.6° | 121.3° |
| C8 | C3 | C4 | 121.6° | 119.2° |
| C3 | C8 | C7 | 118.6° | 120.3° |
| C3 | C4 | C9 | 122.5° | 120.1° |
| C3 | C4 | C5 | 118.4° | 119.7° |
| C4 | C9 | C14 | 120.9° | 120.2° |
| C9 | C4 | C5 | 119.1° | 120.2° |
| C9 | C14 | C13 | 120.7° | 119.9° |
| C9 | C14 | H4 | 119.6° | 120.0° |
| C8 | C7 | C6 | 120.3° | 119.8° |
| C8 | C7 | H1 | 119.8° | 120.1° |
| C4 | C5 | C6 | 120.6° | 120.5° |
| C4 | C5 | H3 | 119.7° | 119.7° |
| C13 | C14 | H4 | 119.7° | 120.1° |
| C14 | C13 | H5 | 119.8° | 119.9° |
| C7 | C6 | C5 | 120.6° | 120.4° |
| C6 | C7 | H1 | 119.9° | 120.1° |
| C7 | C6 | H2 | 119.7° | 119.8° |
| C5 | C6 | H2 | 119.7° | 119.8° |
| C6 | C5 | H3 | 119.7° | 119.7° |
| H10 | C18 | H11 | 109.5° | 109.6° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N1 | C17 | H14 | 120.5° | 124.2° |
| N1 | C16 | C15 | H16 | 120.3° | 120.0° |
| N1 | C16 | C15 | H17 | 120.4° | 119.9° |
| C16 | N1 | C17 | C18 | 58.9° | 63.1° |
| N1 | C16 | C15 | N | 48.9° | 53.6° |
| C16 | N1 | C17 | H12 | 61.4° | 176.9° |
| C16 | N1 | C17 | H13 | 179.1° | 56.8° |
| N1 | C16 | H16 | H17 | 118.9° | 120.1° |
| N1 | C16 | C15 | H18 | 70.7° | 173.6° |
| N1 | C16 | C15 | H19 | 168.6° | 65.8° |
| C17 | N1 | C16 | C15 | 59.8° | 63.0° |
| N1 | C17 | C18 | H12 | 120.3° | 120.0° |
| N1 | C17 | C18 | H13 | 120.2° | 120.0° |
| N1 | C17 | C18 | N | 48.0° | 53.8° |
| N1 | C17 | C18 | H10 | 167.8° | 65.9° |
| N1 | C17 | C18 | H11 | 71.8° | 173.6° |
| N1 | C17 | H12 | H13 | 119.2° | 120.1° |
| C17 | N1 | C16 | H16 | 179.9° | 176.9° |
| C17 | N1 | C16 | H17 | 60.6° | 56.9° |
| C16 | C15 | N | H18 | 119.7° | 119.9° |
| C16 | C15 | N | H19 | 119.7° | 119.6° |
| C16 | C15 | N | C18 | 46.2° | 50.8° |
| C16 | C15 | N | C2 | 127.4° | 128.9° |
| C15 | C16 | N1 | H14 | 179.7° | 172.8° |
| C15 | C16 | H16 | H17 | 118.9° | 119.9° |
| C16 | C15 | H18 | H19 | 121.0° | 120.4° |
| C17 | C18 | N | C15 | 46.1° | 50.9° |
| C17 | C18 | N | H10 | 119.8° | 119.7° |
| C17 | C18 | N | H11 | 119.8° | 119.9° |
| C17 | C18 | N | C2 | 127.5° | 128.8° |
| C17 | C18 | H10 | H11 | 120.5° | 120.6° |
| C18 | C17 | H12 | H13 | 119.2° | 120.0° |
| C18 | C17 | N1 | H14 | 179.3° | 172.7° |
| C15 | N | C18 | C2 | 173.5° | 179.7° |
| C15 | N | C2 | C1 | 15.8° | 148.2° |
| C15 | N | C2 | O1 | 161.2° | 31.3° |
| C15 | N | C18 | H10 | 165.9° | 68.8° |
| C15 | N | C18 | H11 | 73.8° | 170.8° |
| N | C15 | C16 | H16 | 169.3° | 173.6° |
| N | C15 | C16 | H17 | 71.4° | 66.4° |
| N | C15 | H18 | H19 | 121.0° | 120.2° |
| C18 | N | C2 | C1 | 170.3° | 32.1° |
| C18 | N | C2 | O1 | 12.6° | 148.4° |
| N | C18 | H10 | H11 | 120.5° | 120.4° |
| N | C18 | C17 | H12 | 72.3° | 173.8° |
| N | C18 | C17 | H13 | 168.2° | 66.1° |
| C18 | N | C15 | H18 | 73.5° | 170.8° |
| C18 | N | C15 | H19 | 165.8° | 68.7° |
| N | C2 | C1 | O1 | 176.7° | 179.5° |
| N | C2 | C1 | C | 175.2° | 180.0° |
| N | C2 | O1 | C3 | 176.1° | 179.8° |
| N | C2 | C1 | H9 | 4.8° | 0.5° |
| C2 | N | C18 | H10 | 7.7° | 111.5° |
| C2 | N | C18 | H11 | 112.7° | 8.9° |
| C2 | N | C15 | H18 | 112.9° | 9.0° |
| C2 | N | C15 | H19 | 7.7° | 111.5° |
| C10 | C11 | C12 | H7 | 180.0° | 179.5° |
| C11 | C10 | C9 | H8 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.1° | 0.2° |
| C11 | C10 | C9 | C4 | 180.0° | 179.8° |
| C11 | C10 | C9 | C14 | 0.4° | 0.6° |
| C10 | C11 | C12 | H6 | 179.9° | 179.7° |
| C12 | C11 | C10 | C9 | 0.2° | 0.5° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C12 | C11 | C10 | H8 | 179.8° | 180.0° |
| C2 | C1 | C | H9 | 180.0° | 179.5° |
| C1 | C2 | O1 | C3 | 1.1° | 0.3° |
| C2 | C1 | C | O | 177.2° | 179.8° |
| C2 | C1 | C | C8 | 1.1° | 0.5° |
| O1 | C2 | C1 | C | 1.4° | 0.5° |
| C2 | O1 | C3 | C8 | 0.5° | 0.1° |
| C2 | O1 | C3 | C4 | 178.6° | 180.0° |
| O1 | C2 | C1 | H9 | 178.6° | 179.9° |
| C10 | C9 | C4 | C3 | 47.5° | 50.4° |
| C10 | C9 | C4 | C14 | 179.7° | 179.6° |
| C10 | C9 | C4 | C5 | 130.4° | 129.7° |
| C10 | C9 | C14 | C13 | 0.2° | 0.3° |
| C10 | C9 | C14 | H4 | 179.8° | 179.8° |
| C9 | C10 | C11 | H7 | 179.8° | 179.9° |
| C1 | C | O | C8 | 178.3° | 179.7° |
| C1 | C | C8 | C3 | 0.6° | 0.3° |
| C1 | C | C8 | C7 | 179.9° | 179.7° |
| O1 | C3 | C8 | C | 0.3° | 0.1° |
| O1 | C3 | C8 | C4 | 179.1° | 179.9° |
| O1 | C3 | C4 | C9 | 2.3° | 0.1° |
| O1 | C3 | C8 | C7 | 179.8° | 179.9° |
| O1 | C3 | C4 | C5 | 179.8° | 179.9° |
| C12 | C13 | C14 | C9 | 0.1° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | H4 | 179.9° | 179.9° |
| C13 | C12 | C11 | H7 | 179.9° | 179.8° |
| O | C | C8 | C3 | 177.7° | 180.0° |
| O | C | C8 | C7 | 1.8° | 0.0° |
| O | C | C1 | H9 | 2.8° | 0.3° |
| C | C8 | C3 | C7 | 179.5° | 180.0° |
| C | C8 | C3 | C4 | 178.8° | 180.0° |
| C | C8 | C7 | C6 | 179.5° | 180.0° |
| C | C8 | C7 | H1 | 0.5° | 0.1° |
| C8 | C | C1 | H9 | 178.9° | 180.0° |
| C8 | C3 | C4 | C9 | 176.8° | 180.0° |
| C8 | C3 | C4 | C5 | 1.1° | 0.1° |
| C3 | C8 | C7 | C6 | 0.0° | 0.0° |
| C3 | C8 | C7 | H1 | 180.0° | 179.9° |
| C3 | C4 | C9 | C5 | 177.9° | 179.9° |
| C3 | C4 | C9 | C14 | 132.8° | 130.0° |
| C4 | C3 | C8 | C7 | 0.7° | 0.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C3 | C4 | C5 | H3 | 179.2° | 180.0° |
| C4 | C9 | C14 | C13 | 179.9° | 180.0° |
| C9 | C4 | C5 | C6 | 177.2° | 180.0° |
| C9 | C4 | C5 | H3 | 2.8° | 0.1° |
| C4 | C9 | C14 | H4 | 0.1° | 0.1° |
| C4 | C9 | C10 | H8 | 0.0° | 0.3° |
| C14 | C9 | C4 | C5 | 49.2° | 50.0° |
| C9 | C14 | C13 | H4 | 180.0° | 179.9° |
| C9 | C14 | C13 | H5 | 179.9° | 179.9° |
| C14 | C9 | C10 | H8 | 179.7° | 180.0° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C8 | C7 | C6 | H2 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H6 | 179.8° | 180.0° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | H1 | 179.7° | 179.9° |
| H1 | C7 | C6 | H2 | 0.3° | 0.1° |
| H2 | C6 | C5 | H3 | 0.0° | 0.0° |
| H4 | C14 | C13 | H5 | 0.1° | 0.0° |
| H5 | C13 | C12 | H6 | 0.2° | 0.1° |
| H6 | C12 | C11 | H7 | 0.1° | 0.2° |
| H7 | C11 | C10 | H8 | 0.2° | 0.5° |
| H10 | C18 | C17 | H12 | 47.5° | 54.1° |
| H10 | C18 | C17 | H13 | 72.0° | 174.2° |
| H11 | C18 | C17 | H12 | 167.9° | 66.4° |
| H11 | C18 | C17 | H13 | 48.4° | 53.7° |
| H12 | C17 | N1 | H14 | 59.1° | 52.7° |
| H13 | C17 | N1 | H14 | 60.4° | 67.4° |
| H14 | N1 | C16 | H16 | 59.4° | 52.7° |
| H14 | N1 | C16 | H17 | 59.9° | 67.4° |
| H16 | C16 | C15 | H18 | 49.6° | 66.4° |
| H16 | C16 | C15 | H19 | 71.1° | 54.2° |
| H17 | C16 | C15 | H18 | 168.9° | 53.7° |
| H17 | C16 | C15 | H19 | 48.2° | 174.3° |
