A1JW7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.74Å | 1.72Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C4 | sing | 1.38Å | 1.36Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.43Å | 1.42Å | |
| C6 | N2 | trip | 1.14Å | 1.15Å | |
| C5 | C7 | sing | 1.41Å | 1.45Å | Aromatic |
| C7 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C8 | sing | 1.34Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.40Å | 1.40Å | |
| N4 | C12 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C13 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | F1 | sing | 1.35Å | 1.36Å | |
| C1 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C17 | sing | 1.42Å | 1.44Å | Aromatic |
| C8 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| N4 | C15 | sing | 1.47Å | 1.46Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 121.2° | 119.9° |
| CL1 | C1 | C20 | 119.7° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C2 | C1 | C20 | 119.2° | 120.0° |
| C1 | C2 | H1 | 119.7° | 120.1° |
| C2 | C3 | N1 | 123.0° | 120.0° |
| C2 | C3 | C18 | 118.4° | 119.9° |
| C3 | C2 | H1 | 119.7° | 120.0° |
| C3 | N1 | C4 | 125.3° | 120.0° |
| N1 | C3 | C18 | 118.6° | 120.1° |
| C3 | N1 | H2 | 117.3° | 120.0° |
| N1 | C4 | C5 | 121.8° | 121.1° |
| N1 | C4 | C17 | 121.6° | 121.1° |
| C4 | N1 | H2 | 117.4° | 120.0° |
| C4 | C5 | C6 | 122.2° | 120.4° |
| C4 | C5 | C7 | 119.8° | 119.3° |
| C5 | C4 | C17 | 116.4° | 117.8° |
| C5 | C6 | N2 | 170.8° | 180.0° |
| C6 | C5 | C7 | 117.9° | 120.3° |
| C5 | C7 | N3 | 124.2° | 121.6° |
| C5 | C7 | H3 | 117.9° | 119.2° |
| C7 | N3 | C8 | 116.5° | 122.0° |
| N3 | C7 | H3 | 117.9° | 119.2° |
| N3 | C8 | C9 | 117.0° | 120.6° |
| N3 | C8 | C17 | 123.8° | 120.2° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | C17 | 119.1° | 119.2° |
| C8 | C9 | H4 | 120.0° | 119.9° |
| C9 | C10 | C11 | 121.3° | 121.0° |
| C9 | C10 | H5 | 119.4° | 119.5° |
| C10 | C9 | H4 | 120.0° | 120.0° |
| C10 | C11 | N4 | 120.6° | 119.8° |
| C10 | C11 | C16 | 119.2° | 120.4° |
| C11 | C10 | H5 | 119.4° | 119.5° |
| C11 | N4 | C12 | 125.1° | 111.0° |
| N4 | C11 | C16 | 120.2° | 119.7° |
| C11 | N4 | C15 | 122.0° | 111.0° |
| N4 | C12 | C13 | 108.4° | 109.4° |
| C12 | N4 | C15 | 112.0° | 110.9° |
| N4 | C12 | H7 | 109.7° | 109.5° |
| N4 | C12 | H6 | 109.7° | 109.5° |
| C12 | C13 | N5 | 110.2° | 109.4° |
| C13 | C12 | H7 | 109.7° | 109.5° |
| C13 | C12 | H6 | 109.7° | 109.5° |
| C12 | C13 | H8 | 109.3° | 109.5° |
| C12 | C13 | H9 | 109.3° | 109.5° |
| C13 | N5 | C14 | 113.3° | 110.9° |
| N5 | C13 | H8 | 109.3° | 109.5° |
| N5 | C13 | H9 | 109.3° | 109.5° |
| C13 | N5 | H10 | 108.5° | 111.0° |
| N5 | C14 | C15 | 111.6° | 109.4° |
| N5 | C14 | H11 | 108.9° | 109.5° |
| N5 | C14 | H12 | 108.9° | 109.5° |
| C14 | N5 | H10 | 108.5° | 111.0° |
| C14 | C15 | N4 | 106.4° | 109.4° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C15 | C14 | H12 | 109.0° | 109.5° |
| C14 | C15 | H14 | 110.2° | 109.4° |
| C14 | C15 | H13 | 110.2° | 109.5° |
| C11 | C16 | C17 | 120.7° | 119.5° |
| C11 | C16 | H15 | 119.7° | 120.2° |
| C16 | C17 | C4 | 121.5° | 121.1° |
| C16 | C17 | C8 | 119.5° | 119.8° |
| C17 | C16 | H15 | 119.7° | 120.3° |
| C3 | C18 | C19 | 120.2° | 120.0° |
| C3 | C18 | H16 | 119.9° | 119.9° |
| C18 | C19 | C20 | 119.8° | 120.1° |
| C19 | C18 | H16 | 119.9° | 120.1° |
| C18 | C19 | H17 | 120.1° | 120.0° |
| C19 | C20 | F1 | 120.1° | 120.0° |
| C19 | C20 | C1 | 121.7° | 120.1° |
| C20 | C19 | H17 | 120.1° | 119.9° |
| F1 | C20 | C1 | 118.2° | 119.9° |
| C4 | C17 | C8 | 119.0° | 119.1° |
| N4 | C15 | H14 | 110.3° | 109.5° |
| N4 | C15 | H13 | 110.2° | 109.5° |
| H7 | C12 | H6 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H14 | C15 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | C20 | 179.3° | 179.7° |
| CL1 | C1 | C2 | C3 | 177.4° | 179.7° |
| CL1 | C1 | C20 | C19 | 178.0° | 179.7° |
| CL1 | C1 | C20 | F1 | 1.7° | 0.2° |
| CL1 | C1 | C2 | H1 | 2.6° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 177.2° | 180.0° |
| C1 | C2 | C3 | C18 | 1.9° | 0.0° |
| C2 | C1 | C20 | C19 | 1.3° | 0.1° |
| C2 | C1 | C20 | F1 | 179.0° | 180.0° |
| C2 | C3 | N1 | C18 | 179.1° | 180.0° |
| C2 | C3 | N1 | C4 | 20.4° | 174.1° |
| C2 | C3 | C18 | C19 | 1.4° | 0.0° |
| C3 | C2 | C1 | C20 | 1.9° | 0.0° |
| C2 | C3 | C18 | H16 | 178.6° | 180.0° |
| C2 | C3 | N1 | H2 | 159.6° | 5.9° |
| C3 | N1 | C4 | H2 | 180.0° | 180.0° |
| C3 | N1 | C4 | C5 | 46.6° | 89.8° |
| N1 | C3 | C18 | C19 | 177.8° | 180.0° |
| C3 | N1 | C4 | C17 | 139.0° | 90.2° |
| N1 | C3 | C18 | H16 | 2.2° | 0.0° |
| N1 | C3 | C2 | H1 | 2.8° | 0.1° |
| N1 | C4 | C5 | C17 | 174.6° | 180.0° |
| N1 | C4 | C5 | C6 | 3.3° | 0.1° |
| N1 | C4 | C5 | C7 | 179.9° | 180.0° |
| N1 | C4 | C17 | C16 | 3.5° | 0.0° |
| C4 | N1 | C3 | C18 | 160.5° | 5.9° |
| N1 | C4 | C17 | C8 | 178.3° | 179.9° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C4 | C5 | C6 | N2 | 79.2° | 51.9° |
| C4 | C5 | C7 | N3 | 3.4° | 0.0° |
| C5 | C4 | C17 | C16 | 178.2° | 180.0° |
| C5 | C4 | C17 | C8 | 3.6° | 0.0° |
| C4 | C5 | C7 | H3 | 176.6° | 180.0° |
| C5 | C4 | N1 | H2 | 133.4° | 90.2° |
| C6 | C5 | C7 | N3 | 173.4° | 180.0° |
| C6 | C5 | C4 | C17 | 171.4° | 180.0° |
| C6 | C5 | C7 | H3 | 6.6° | 0.0° |
| N2 | C6 | C5 | C7 | 97.5° | 128.1° |
| C5 | C7 | N3 | H3 | 180.0° | 180.0° |
| C5 | C7 | N3 | C8 | 0.6° | 0.0° |
| C7 | C5 | C4 | C17 | 5.3° | 0.0° |
| C7 | N3 | C8 | C9 | 178.1° | 179.7° |
| C7 | N3 | C8 | C17 | 2.3° | 0.0° |
| N3 | C8 | C9 | C17 | 179.6° | 179.7° |
| N3 | C8 | C9 | C10 | 178.2° | 179.8° |
| N3 | C8 | C17 | C16 | 178.1° | 180.0° |
| N3 | C8 | C17 | C4 | 0.2° | 0.1° |
| C8 | N3 | C7 | H3 | 179.4° | 180.0° |
| N3 | C8 | C9 | H4 | 1.8° | 0.2° |
| C8 | C9 | C10 | H4 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 4.4° | 0.4° |
| C9 | C8 | C17 | C16 | 1.5° | 0.3° |
| C9 | C8 | C17 | C4 | 179.8° | 179.8° |
| C8 | C9 | C10 | H5 | 175.6° | 179.8° |
| C9 | C10 | C11 | H5 | 180.0° | 179.8° |
| C9 | C10 | C11 | N4 | 178.5° | 179.8° |
| C9 | C10 | C11 | C16 | 2.7° | 0.2° |
| C10 | C9 | C8 | C17 | 2.2° | 0.5° |
| C10 | C11 | N4 | C16 | 178.8° | 180.0° |
| C10 | C11 | N4 | C12 | 178.4° | 0.0° |
| C10 | C11 | C16 | C17 | 1.1° | 0.0° |
| C10 | C11 | N4 | C15 | 9.6° | 123.8° |
| C10 | C11 | C16 | H15 | 178.9° | 180.0° |
| C11 | C10 | C9 | H4 | 175.7° | 180.0° |
| C11 | N4 | C12 | C15 | 169.7° | 123.9° |
| C11 | N4 | C12 | C13 | 106.4° | 176.8° |
| C11 | N4 | C15 | C14 | 104.4° | 176.8° |
| N4 | C11 | C16 | C17 | 177.7° | 180.0° |
| N4 | C11 | C10 | H5 | 1.5° | 0.0° |
| C11 | N4 | C12 | H7 | 13.4° | 56.8° |
| C11 | N4 | C12 | H6 | 133.7° | 63.2° |
| C11 | N4 | C15 | H14 | 15.1° | 63.3° |
| C11 | N4 | C15 | H13 | 136.0° | 56.9° |
| N4 | C11 | C16 | H15 | 2.3° | 0.0° |
| N4 | C12 | C13 | H7 | 119.8° | 120.0° |
| N4 | C12 | C13 | H6 | 119.8° | 119.9° |
| N4 | C12 | C13 | N5 | 2.0° | 58.4° |
| C12 | N4 | C15 | C14 | 65.7° | 59.3° |
| C12 | N4 | C11 | C16 | 0.4° | 180.0° |
| N4 | C12 | H7 | H6 | 120.5° | 120.0° |
| N4 | C12 | C13 | H8 | 118.2° | 178.4° |
| N4 | C12 | C13 | H9 | 122.1° | 61.6° |
| C12 | N4 | C15 | H14 | 174.8° | 60.6° |
| C12 | N4 | C15 | H13 | 53.9° | 179.3° |
| C12 | C13 | N5 | H8 | 120.1° | 120.0° |
| C12 | C13 | N5 | H9 | 120.1° | 119.9° |
| C12 | C13 | N5 | C14 | 53.1° | 59.3° |
| C13 | C12 | N4 | C15 | 63.3° | 59.3° |
| C13 | C12 | H7 | H6 | 120.5° | 120.1° |
| C12 | C13 | H8 | H9 | 119.7° | 120.1° |
| C12 | C13 | N5 | H10 | 67.4° | 64.6° |
| C13 | N5 | C14 | H10 | 120.5° | 123.9° |
| C13 | N5 | C14 | C15 | 50.4° | 59.3° |
| N5 | C13 | C12 | H7 | 121.8° | 178.4° |
| N5 | C13 | C12 | H6 | 117.9° | 61.6° |
| N5 | C13 | H8 | H9 | 119.6° | 120.1° |
| C13 | N5 | C14 | H11 | 170.7° | 60.6° |
| C13 | N5 | C14 | H12 | 70.0° | 179.3° |
| N5 | C14 | C15 | H11 | 120.3° | 120.0° |
| N5 | C14 | C15 | H12 | 120.3° | 119.9° |
| N5 | C14 | C15 | N4 | 7.4° | 58.4° |
| C14 | N5 | C13 | H8 | 173.2° | 179.3° |
| C14 | N5 | C13 | H9 | 67.0° | 60.6° |
| N5 | C14 | H11 | H12 | 119.0° | 120.0° |
| N5 | C14 | C15 | H14 | 127.0° | 61.5° |
| N5 | C14 | C15 | H13 | 112.1° | 178.4° |
| C14 | C15 | N4 | H14 | 119.5° | 119.9° |
| C14 | C15 | N4 | H13 | 119.6° | 120.0° |
| C15 | C14 | H11 | H12 | 119.1° | 120.1° |
| C14 | C15 | H14 | H13 | 121.4° | 120.0° |
| C15 | C14 | N5 | H10 | 70.2° | 64.6° |
| C11 | C16 | C17 | H15 | 180.0° | 180.0° |
| C11 | C16 | C17 | C4 | 178.6° | 180.0° |
| C11 | C16 | C17 | C8 | 3.2° | 0.0° |
| C16 | C11 | N4 | C15 | 169.2° | 56.2° |
| C16 | C11 | C10 | H5 | 177.3° | 180.0° |
| C16 | C17 | C4 | C8 | 178.2° | 180.0° |
| C3 | C18 | C19 | H16 | 180.0° | 179.9° |
| C3 | C18 | C19 | C20 | 0.8° | 0.1° |
| C3 | C18 | C19 | H17 | 179.2° | 180.0° |
| C18 | C3 | C2 | H1 | 178.0° | 179.9° |
| C18 | C3 | N1 | H2 | 19.5° | 174.1° |
| C18 | C19 | C20 | H17 | 180.0° | 179.9° |
| C18 | C19 | C20 | F1 | 179.5° | 180.0° |
| C18 | C19 | C20 | C1 | 0.7° | 0.1° |
| C19 | C20 | F1 | C1 | 179.8° | 179.9° |
| C20 | C19 | C18 | H16 | 179.2° | 180.0° |
| F1 | C20 | C19 | H17 | 0.5° | 0.1° |
| C1 | C20 | C19 | H17 | 179.3° | 180.0° |
| C20 | C1 | C2 | H1 | 178.1° | 179.9° |
| C4 | C17 | C16 | H15 | 1.4° | 0.0° |
| C17 | C4 | N1 | H2 | 41.0° | 89.8° |
| C8 | C17 | C16 | H15 | 176.8° | 179.9° |
| C17 | C8 | C9 | H4 | 177.8° | 179.9° |
| C15 | N4 | C12 | H7 | 176.9° | 179.3° |
| C15 | N4 | C12 | H6 | 56.5° | 60.7° |
| N4 | C15 | C14 | H11 | 112.9° | 61.6° |
| N4 | C15 | C14 | H12 | 127.8° | 178.3° |
| N4 | C15 | H14 | H13 | 121.4° | 120.1° |
| H5 | C10 | C9 | H4 | 4.3° | 0.1° |
| H7 | C12 | C13 | H8 | 1.7° | 61.7° |
| H7 | C12 | C13 | H9 | 118.1° | 58.4° |
| H6 | C12 | C13 | H8 | 122.0° | 58.4° |
| H6 | C12 | C13 | H9 | 2.2° | 178.5° |
| H8 | C13 | N5 | H10 | 52.7° | 55.4° |
| H9 | C13 | N5 | H10 | 172.5° | 175.5° |
| H11 | C14 | C15 | H14 | 6.7° | 178.5° |
| H11 | C14 | C15 | H13 | 127.6° | 58.4° |
| H11 | C14 | N5 | H10 | 50.2° | 175.4° |
| H12 | C14 | C15 | H14 | 112.7° | 58.4° |
| H12 | C14 | C15 | H13 | 8.2° | 61.6° |
| H12 | C14 | N5 | H10 | 169.5° | 55.4° |
| H16 | C18 | C19 | H17 | 0.8° | 0.0° |
