7DZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O | C2 | doub | 1.21Å | 1.21Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| C1 | N3 | sing | 1.47Å | 1.46Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C7 | N3 | sing | 1.47Å | 1.47Å | |
| N3 | C6 | sing | 1.38Å | 1.35Å | |
| N | C18 | sing | 1.46Å | 1.46Å | |
| N | C3 | sing | 1.40Å | 1.40Å | |
| C6 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| O1 | C15 | sing | 1.36Å | 1.35Å | |
| C4 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| F | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.39Å | 1.35Å | |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | F1 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.39Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 112.4° | 109.5° |
| C10 | C9 | C11 | 110.4° | 109.5° |
| C10 | C9 | H9 | 107.2° | 109.4° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C8 | C9 | C11 | 112.0° | 109.5° |
| C9 | C8 | C7 | 112.4° | 109.5° |
| C8 | C9 | H9 | 107.1° | 109.5° |
| C9 | C8 | H13 | 108.7° | 109.4° |
| C9 | C8 | H14 | 108.7° | 109.5° |
| C9 | C11 | H6 | 109.5° | 109.5° |
| C9 | C11 | H7 | 109.5° | 109.5° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| C11 | C9 | H9 | 107.3° | 109.5° |
| C8 | C7 | N3 | 114.0° | 109.5° |
| C7 | C8 | H13 | 108.7° | 109.5° |
| C7 | C8 | H14 | 108.7° | 109.5° |
| C8 | C7 | H15 | 108.3° | 109.4° |
| C8 | C7 | H16 | 108.3° | 109.5° |
| O | C2 | C1 | 121.1° | 120.3° |
| O | C2 | N | 121.7° | 120.3° |
| C1 | C2 | N | 117.2° | 119.4° |
| C2 | C1 | N3 | 113.5° | 110.2° |
| C2 | C1 | C | 109.6° | 109.4° |
| C2 | C1 | H19 | 106.6° | 109.3° |
| C2 | N | C18 | 117.7° | 120.9° |
| C2 | N | C3 | 123.2° | 118.3° |
| N3 | C1 | C | 112.9° | 109.3° |
| C1 | N3 | C7 | 117.7° | 111.0° |
| C1 | N3 | C6 | 121.9° | 112.1° |
| N3 | C1 | H19 | 107.2° | 109.4° |
| C | C1 | H19 | 106.6° | 109.2° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.4° | 109.4° |
| C7 | N3 | C6 | 120.4° | 111.0° |
| N3 | C7 | H15 | 108.3° | 109.5° |
| N3 | C7 | H16 | 108.3° | 109.5° |
| N3 | C6 | C3 | 120.8° | 120.4° |
| N3 | C6 | N2 | 117.3° | 120.9° |
| C18 | N | C3 | 119.1° | 120.8° |
| N | C18 | H1 | 109.5° | 109.5° |
| N | C18 | H2 | 109.5° | 109.5° |
| N | C18 | H3 | 109.5° | 109.5° |
| N | C3 | C6 | 118.7° | 119.6° |
| N | C3 | C4 | 125.8° | 121.4° |
| C3 | C6 | N2 | 121.8° | 118.8° |
| C6 | C3 | C4 | 115.4° | 119.0° |
| C6 | N2 | C5 | 116.6° | 120.4° |
| C3 | C4 | N1 | 123.7° | 118.8° |
| C3 | C4 | H17 | 118.1° | 120.6° |
| N2 | C5 | N1 | 126.5° | 122.1° |
| N2 | C5 | N4 | 116.4° | 119.0° |
| O1 | C15 | C16 | 120.5° | 120.0° |
| O1 | C15 | C14 | 120.0° | 119.9° |
| C15 | O1 | H18 | 109.5° | 114.0° |
| C4 | N1 | C5 | 115.8° | 120.9° |
| N1 | C4 | H17 | 118.1° | 120.6° |
| F | C16 | C15 | 117.5° | 120.0° |
| F | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | C17 | 122.7° | 120.0° |
| C16 | C15 | C14 | 116.8° | 120.0° |
| C16 | C17 | C12 | 119.0° | 120.0° |
| C16 | C17 | H4 | 120.5° | 120.0° |
| C15 | C14 | C13 | 122.6° | 120.0° |
| C15 | C14 | F1 | 117.3° | 120.0° |
| N1 | C5 | N4 | 116.2° | 119.0° |
| C5 | N4 | C12 | 129.8° | 120.0° |
| C5 | N4 | H20 | 115.1° | 120.0° |
| C17 | C12 | C13 | 119.9° | 120.0° |
| C17 | C12 | N4 | 119.1° | 120.0° |
| C12 | C17 | H4 | 120.5° | 120.0° |
| C13 | C14 | F1 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C14 | C13 | H5 | 120.5° | 120.0° |
| C13 | C12 | N4 | 120.8° | 120.0° |
| C12 | C13 | H5 | 120.4° | 120.1° |
| C12 | N4 | H20 | 115.1° | 120.0° |
| H1 | C18 | H2 | 109.5° | 109.5° |
| H1 | C18 | H3 | 109.5° | 109.4° |
| H2 | C18 | H3 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H8 | 109.4° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | C11 | 125.0° | 120.0° |
| C10 | C9 | C8 | H9 | 117.5° | 120.0° |
| C10 | C9 | C11 | H9 | 116.6° | 119.9° |
| C10 | C9 | C8 | C7 | 166.9° | 175.0° |
| C10 | C9 | C11 | H6 | 180.0° | 60.0° |
| C10 | C9 | C11 | H7 | 60.0° | 180.0° |
| C10 | C9 | C11 | H8 | 60.0° | 60.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C9 | C8 | H13 | 72.7° | 55.0° |
| C10 | C9 | C8 | H14 | 46.4° | 65.0° |
| C8 | C9 | C11 | H9 | 117.3° | 120.1° |
| C9 | C8 | C7 | H13 | 120.5° | 120.0° |
| C9 | C8 | C7 | H14 | 120.4° | 120.0° |
| C9 | C8 | C7 | N3 | 164.8° | 174.6° |
| C8 | C9 | C11 | H6 | 53.9° | 180.0° |
| C8 | C9 | C11 | H7 | 173.9° | 60.0° |
| C8 | C9 | C11 | H8 | 66.1° | 60.0° |
| C8 | C9 | C10 | H10 | 180.0° | 60.0° |
| C8 | C9 | C10 | H11 | 60.0° | 179.9° |
| C8 | C9 | C10 | H12 | 60.0° | 60.0° |
| C9 | C8 | H13 | H14 | 118.6° | 120.0° |
| C9 | C8 | C7 | H15 | 44.2° | 65.4° |
| C9 | C8 | C7 | H16 | 74.5° | 54.6° |
| C11 | C9 | C8 | C7 | 68.1° | 65.1° |
| C9 | C11 | H6 | H7 | 120.0° | 120.0° |
| C9 | C11 | H6 | H8 | 120.0° | 120.0° |
| C9 | C11 | H7 | H8 | 120.0° | 120.0° |
| C11 | C9 | C10 | H10 | 54.1° | 180.0° |
| C11 | C9 | C10 | H11 | 174.1° | 60.0° |
| C11 | C9 | C10 | H12 | 65.9° | 60.0° |
| C11 | C9 | C8 | H13 | 52.4° | 175.0° |
| C11 | C9 | C8 | H14 | 171.5° | 55.0° |
| C8 | C7 | N3 | C1 | 95.5° | 65.2° |
| C8 | C7 | N3 | H15 | 120.7° | 120.0° |
| C8 | C7 | N3 | H16 | 120.7° | 120.0° |
| C8 | C7 | N3 | C6 | 82.2° | 169.5° |
| C7 | C8 | C9 | H9 | 49.3° | 55.0° |
| C7 | C8 | H13 | H14 | 118.7° | 120.0° |
| C8 | C7 | H15 | H16 | 118.0° | 119.9° |
| O | C2 | C1 | N | 179.6° | 180.0° |
| O | C2 | C1 | N3 | 155.4° | 145.0° |
| O | C2 | C1 | C | 77.4° | 94.7° |
| O | C2 | N | C18 | 14.8° | 1.4° |
| O | C2 | N | C3 | 163.9° | 178.7° |
| O | C2 | C1 | H19 | 37.5° | 24.8° |
| C2 | C1 | N3 | C | 125.5° | 120.3° |
| C2 | C1 | N3 | H19 | 117.4° | 120.2° |
| C2 | C1 | C | H19 | 115.0° | 119.6° |
| C2 | C1 | N3 | C7 | 157.5° | 175.3° |
| C2 | C1 | N3 | C6 | 20.2° | 50.5° |
| C1 | C2 | N | C18 | 164.7° | 178.6° |
| C1 | C2 | N | C3 | 16.5° | 1.3° |
| C2 | C1 | C | H21 | 180.0° | 52.7° |
| C2 | C1 | C | H22 | 60.0° | 172.7° |
| C2 | C1 | C | H23 | 60.0° | 67.3° |
| N | C2 | C1 | N3 | 25.1° | 35.0° |
| N | C2 | C1 | C | 102.2° | 85.3° |
| C2 | N | C18 | C3 | 178.8° | 179.9° |
| C2 | N | C3 | C6 | 0.8° | 17.4° |
| C2 | N | C3 | C4 | 177.5° | 162.4° |
| C2 | N | C18 | H1 | 180.0° | 0.0° |
| C2 | N | C18 | H2 | 60.0° | 120.0° |
| C2 | N | C18 | H3 | 60.0° | 120.0° |
| N | C2 | C1 | H19 | 142.9° | 155.2° |
| N3 | C1 | C | H19 | 117.5° | 119.6° |
| C1 | N3 | C7 | C6 | 177.7° | 125.4° |
| C1 | N3 | C6 | C3 | 5.5° | 35.6° |
| C1 | N3 | C6 | N2 | 171.3° | 144.6° |
| C1 | N3 | C7 | H15 | 25.2° | 54.8° |
| C1 | N3 | C7 | H16 | 143.8° | 174.8° |
| N3 | C1 | C | H21 | 52.4° | 173.5° |
| N3 | C1 | C | H22 | 67.6° | 66.5° |
| N3 | C1 | C | H23 | 172.4° | 53.5° |
| C | C1 | N3 | C7 | 77.0° | 55.0° |
| C | C1 | N3 | C6 | 105.3° | 69.8° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H23 | 120.0° | 119.9° |
| C1 | C | H22 | H23 | 120.0° | 120.0° |
| C7 | N3 | C6 | C3 | 172.1° | 160.4° |
| C7 | N3 | C6 | N2 | 11.0° | 19.9° |
| N3 | C7 | C8 | H13 | 74.7° | 54.7° |
| N3 | C7 | C8 | H14 | 44.4° | 65.3° |
| N3 | C7 | H15 | H16 | 117.9° | 120.0° |
| C7 | N3 | C1 | H19 | 40.1° | 64.5° |
| N3 | C6 | C3 | N | 5.3° | 0.6° |
| N3 | C6 | C3 | N2 | 176.7° | 179.8° |
| N3 | C6 | C3 | C4 | 176.2° | 179.5° |
| N3 | C6 | N2 | C5 | 177.6° | 179.6° |
| C6 | N3 | C7 | H15 | 157.1° | 70.6° |
| C6 | N3 | C7 | H16 | 38.5° | 49.4° |
| C6 | N3 | C1 | H19 | 137.6° | 170.7° |
| C18 | N | C3 | C6 | 179.6° | 162.6° |
| C18 | N | C3 | C4 | 1.3° | 17.5° |
| N | C18 | H1 | H2 | 120.0° | 120.1° |
| N | C18 | H1 | H3 | 120.0° | 120.0° |
| N | C18 | H2 | H3 | 120.0° | 120.0° |
| N | C3 | C6 | C4 | 178.5° | 179.8° |
| N | C3 | C6 | N2 | 178.0° | 179.6° |
| N | C3 | C4 | N1 | 177.2° | 179.7° |
| C3 | N | C18 | H1 | 1.2° | 180.0° |
| C3 | N | C18 | H2 | 118.8° | 59.9° |
| C3 | N | C18 | H3 | 121.2° | 60.1° |
| N | C3 | C4 | H17 | 2.8° | 0.3° |
| C3 | C6 | N2 | C5 | 0.8° | 0.2° |
| C6 | C3 | C4 | N1 | 1.2° | 0.1° |
| C6 | C3 | C4 | H17 | 178.8° | 179.9° |
| N2 | C6 | C3 | C4 | 0.5° | 0.2° |
| C6 | N2 | C5 | N1 | 1.7° | 0.0° |
| C6 | N2 | C5 | N4 | 167.2° | 180.0° |
| C3 | C4 | N1 | H17 | 180.0° | 180.0° |
| C3 | C4 | N1 | C5 | 0.5° | 0.0° |
| N2 | C5 | N1 | C4 | 1.0° | 0.1° |
| N2 | C5 | N1 | N4 | 168.8° | 180.0° |
| N2 | C5 | N4 | C12 | 14.4° | 174.9° |
| N2 | C5 | N4 | H20 | 165.6° | 5.1° |
| O1 | C15 | C16 | F | 15.9° | 0.3° |
| O1 | C15 | C16 | C14 | 161.2° | 180.0° |
| O1 | C15 | C16 | C17 | 163.2° | 180.0° |
| O1 | C15 | C14 | C13 | 161.0° | 180.0° |
| O1 | C15 | C14 | F1 | 22.1° | 0.0° |
| C4 | N1 | C5 | N4 | 167.8° | 179.9° |
| F | C16 | C15 | C17 | 179.2° | 179.8° |
| F | C16 | C15 | C14 | 177.1° | 179.7° |
| F | C16 | C17 | C12 | 177.0° | 179.7° |
| F | C16 | C17 | H4 | 3.1° | 0.2° |
| C15 | C16 | C17 | C12 | 2.2° | 0.1° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C16 | C15 | C14 | F1 | 176.7° | 180.0° |
| C15 | C16 | C17 | H4 | 177.8° | 180.0° |
| C16 | C15 | O1 | H18 | 180.0° | 90.0° |
| C17 | C16 | C15 | C14 | 2.0° | 0.1° |
| C16 | C17 | C12 | H4 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.0° | 0.1° |
| C16 | C17 | C12 | N4 | 174.8° | 180.0° |
| C15 | C14 | C13 | F1 | 176.8° | 180.0° |
| C15 | C14 | C13 | C12 | 2.3° | 0.0° |
| C15 | C14 | C13 | H5 | 177.7° | 180.0° |
| C14 | C15 | O1 | H18 | 19.4° | 90.0° |
| N1 | C5 | N4 | C12 | 175.6° | 5.2° |
| C5 | N1 | C4 | H17 | 179.5° | 179.9° |
| N1 | C5 | N4 | H20 | 4.4° | 174.9° |
| C5 | N4 | C12 | C17 | 158.8° | 35.0° |
| C5 | N4 | C12 | C13 | 16.0° | 145.1° |
| C5 | N4 | C12 | H20 | 180.0° | 180.0° |
| C17 | C12 | C13 | C14 | 2.2° | 0.0° |
| C17 | C12 | C13 | N4 | 174.7° | 180.0° |
| C17 | C12 | C13 | H5 | 177.8° | 180.0° |
| C17 | C12 | N4 | H20 | 21.2° | 145.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 176.9° | 180.0° |
| F1 | C14 | C13 | C12 | 174.5° | 180.0° |
| F1 | C14 | C13 | H5 | 5.5° | 0.0° |
| C13 | C12 | C17 | H4 | 180.0° | 180.0° |
| C13 | C12 | N4 | H20 | 164.1° | 35.0° |
| N4 | C12 | C17 | H4 | 5.2° | 0.1° |
| N4 | C12 | C13 | H5 | 3.1° | 0.0° |
| H1 | C18 | H2 | H3 | 120.0° | 119.9° |
| H6 | C11 | H7 | H8 | 120.0° | 119.9° |
| H6 | C11 | C9 | H9 | 63.4° | 59.9° |
| H7 | C11 | C9 | H9 | 56.6° | 60.0° |
| H8 | C11 | C9 | H9 | 176.6° | 180.0° |
| H9 | C9 | C10 | H10 | 62.5° | 60.0° |
| H9 | C9 | C10 | H11 | 57.5° | 60.0° |
| H9 | C9 | C10 | H12 | 177.5° | 180.0° |
| H9 | C9 | C8 | H13 | 169.8° | 65.0° |
| H9 | C9 | C8 | H14 | 71.1° | 175.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
| H13 | C8 | C7 | H15 | 164.6° | 174.7° |
| H13 | C8 | C7 | H16 | 46.0° | 65.4° |
| H14 | C8 | C7 | H15 | 76.3° | 54.7° |
| H14 | C8 | C7 | H16 | 165.1° | 174.6° |
| H19 | C1 | C | H21 | 65.1° | 66.9° |
| H19 | C1 | C | H22 | 174.9° | 53.1° |
| H19 | C1 | C | H23 | 55.0° | 173.1° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
