TEQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C17 | sing | 1.39Å | 1.35Å | |
| N4 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C16 | sing | 1.34Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| N1 | C9 | sing | 1.39Å | 1.37Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C9 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.35Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.35Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | N2 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C11 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C17 | N4 | 117.8° | 119.2° |
| N5 | C17 | C18 | 119.7° | 119.3° |
| C17 | N5 | H17 | 109.5° | 120.0° |
| C17 | N5 | H18 | 109.5° | 120.0° |
| C17 | N4 | C16 | 118.1° | 121.2° |
| N4 | C17 | C18 | 122.5° | 121.5° |
| N4 | C16 | C15 | 118.1° | 121.0° |
| N4 | C16 | C20 | 122.4° | 119.9° |
| C17 | C18 | C19 | 119.6° | 119.9° |
| C17 | C18 | H16 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.4° | 119.8° |
| C15 | C16 | C20 | 119.4° | 119.1° |
| C16 | C15 | H8 | 119.8° | 120.1° |
| C15 | C14 | C13 | 120.7° | 121.0° |
| C14 | C15 | H8 | 119.8° | 120.1° |
| C15 | C14 | H19 | 119.6° | 119.5° |
| C16 | C20 | C19 | 117.6° | 119.1° |
| C16 | C20 | C12 | 118.2° | 119.6° |
| C14 | C13 | C12 | 121.9° | 120.8° |
| C14 | C13 | H7 | 119.1° | 119.5° |
| C13 | C14 | H19 | 119.6° | 119.5° |
| C18 | C19 | C20 | 119.8° | 118.3° |
| C18 | C19 | H15 | 120.1° | 120.9° |
| C19 | C18 | H16 | 120.2° | 120.1° |
| C19 | C20 | C12 | 124.2° | 121.2° |
| C20 | C19 | H15 | 120.1° | 120.9° |
| C20 | C12 | C13 | 119.3° | 119.6° |
| C20 | C12 | C8 | 119.7° | 120.2° |
| C13 | C12 | C8 | 120.7° | 120.2° |
| C12 | C13 | H7 | 119.1° | 119.6° |
| C12 | C8 | N1 | 112.5° | 109.4° |
| C12 | C8 | C7 | 109.5° | 109.4° |
| C12 | C8 | H6 | 108.6° | 109.4° |
| N1 | C8 | C7 | 108.2° | 109.7° |
| C8 | N1 | C9 | 118.5° | 110.6° |
| C8 | N1 | H1 | 107.2° | 111.0° |
| N1 | C8 | H6 | 109.4° | 109.5° |
| C8 | C7 | C6 | 110.3° | 109.0° |
| C8 | C7 | H4 | 109.3° | 109.6° |
| C8 | C7 | H5 | 109.3° | 109.7° |
| C7 | C8 | H6 | 108.6° | 109.5° |
| N1 | C9 | C10 | 132.0° | 127.8° |
| N1 | C9 | N3 | 120.3° | 124.7° |
| C9 | N1 | H1 | 107.2° | 111.0° |
| C7 | C6 | N3 | 107.4° | 107.8° |
| C7 | C6 | C5 | 110.0° | 109.8° |
| C7 | C6 | H3 | 108.4° | 109.8° |
| C6 | C7 | H4 | 109.3° | 109.6° |
| C6 | C7 | H5 | 109.3° | 109.5° |
| C10 | C9 | N3 | 107.7° | 107.4° |
| C9 | C10 | F | 130.5° | 126.1° |
| C9 | C10 | C11 | 103.6° | 107.8° |
| C9 | N3 | C6 | 125.6° | 124.2° |
| C9 | N3 | N2 | 111.4° | 108.0° |
| F | C10 | C11 | 125.8° | 126.1° |
| N3 | C6 | C5 | 113.2° | 109.8° |
| C6 | N3 | N2 | 123.0° | 127.8° |
| N3 | C6 | H3 | 109.3° | 109.9° |
| C6 | C5 | C4 | 121.4° | 120.5° |
| C6 | C5 | C1 | 121.1° | 120.4° |
| C5 | C6 | H3 | 108.5° | 109.8° |
| C10 | C11 | N2 | 111.9° | 108.5° |
| C10 | C11 | H9 | 124.1° | 125.7° |
| N3 | N2 | C11 | 105.4° | 108.2° |
| C4 | C5 | C1 | 117.4° | 119.1° |
| C5 | C4 | C3 | 120.1° | 118.5° |
| C5 | C4 | H2 | 119.9° | 120.8° |
| C5 | C1 | C | 121.7° | 119.6° |
| C5 | C1 | N | 122.2° | 120.8° |
| C | C1 | N | 116.2° | 119.6° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.4° |
| N2 | C11 | H9 | 124.0° | 125.7° |
| C4 | C3 | C2 | 118.4° | 119.1° |
| C3 | C4 | H2 | 119.9° | 120.8° |
| C4 | C3 | H10 | 120.8° | 120.4° |
| C1 | N | C2 | 118.5° | 121.7° |
| C3 | C2 | N | 123.4° | 120.8° |
| C2 | C3 | H10 | 120.8° | 120.4° |
| C3 | C2 | H11 | 118.3° | 119.6° |
| N | C2 | H11 | 118.3° | 119.7° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H17 | N5 | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C17 | N4 | C18 | 178.5° | 179.2° |
| N5 | C17 | N4 | C16 | 177.0° | 179.8° |
| N5 | C17 | C18 | C19 | 176.6° | 180.0° |
| N5 | C17 | C18 | H16 | 3.4° | 0.0° |
| C17 | N5 | H17 | H18 | 120.0° | 179.9° |
| C17 | N4 | C16 | C15 | 179.2° | 179.2° |
| C17 | N4 | C16 | C20 | 0.2° | 0.5° |
| N4 | C17 | C18 | C19 | 1.9° | 0.7° |
| N4 | C17 | C18 | H16 | 178.1° | 179.2° |
| N4 | C17 | N5 | H17 | 0.0° | 179.3° |
| N4 | C17 | N5 | H18 | 120.0° | 0.8° |
| C16 | N4 | C17 | C18 | 1.5° | 1.0° |
| N4 | C16 | C15 | C20 | 179.0° | 179.7° |
| N4 | C16 | C15 | C14 | 178.9° | 180.0° |
| N4 | C16 | C20 | C19 | 1.6° | 0.3° |
| N4 | C16 | C20 | C12 | 177.4° | 179.8° |
| N4 | C16 | C15 | H8 | 1.2° | 0.3° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H15 | 179.6° | 180.0° |
| C18 | C17 | N5 | H17 | 178.6° | 0.1° |
| C18 | C17 | N5 | H18 | 61.5° | 179.9° |
| C16 | C15 | C14 | H8 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.5° | 0.0° |
| C15 | C16 | C20 | C19 | 179.4° | 180.0° |
| C15 | C16 | C20 | C12 | 1.6° | 0.5° |
| C16 | C15 | C14 | H19 | 179.5° | 180.0° |
| C14 | C15 | C16 | C20 | 0.2° | 0.3° |
| C15 | C14 | C13 | H19 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H7 | 179.7° | 179.7° |
| C16 | C20 | C19 | C18 | 1.3° | 0.5° |
| C16 | C20 | C19 | C12 | 178.9° | 179.5° |
| C16 | C20 | C12 | C13 | 2.4° | 0.4° |
| C16 | C20 | C12 | C8 | 171.1° | 179.5° |
| C20 | C16 | C15 | H8 | 179.8° | 180.0° |
| C16 | C20 | C19 | H15 | 178.7° | 179.6° |
| C14 | C13 | C12 | C20 | 1.8° | 0.2° |
| C14 | C13 | C12 | H7 | 180.0° | 179.7° |
| C14 | C13 | C12 | C8 | 171.7° | 179.7° |
| C13 | C14 | C15 | H8 | 179.5° | 179.8° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C12 | 177.7° | 180.0° |
| C19 | C20 | C12 | C13 | 178.6° | 180.0° |
| C19 | C20 | C12 | C8 | 7.8° | 0.0° |
| C20 | C19 | C18 | H16 | 179.6° | 180.0° |
| C20 | C12 | C13 | C8 | 173.5° | 179.9° |
| C20 | C12 | C8 | N1 | 160.5° | 160.0° |
| C20 | C12 | C8 | C7 | 79.2° | 79.8° |
| C20 | C12 | C8 | H6 | 39.3° | 40.1° |
| C20 | C12 | C13 | H7 | 178.2° | 179.9° |
| C12 | C20 | C19 | H15 | 2.3° | 0.0° |
| C13 | C12 | C8 | N1 | 26.0° | 20.0° |
| C13 | C12 | C8 | C7 | 94.3° | 100.2° |
| C13 | C12 | C8 | H6 | 147.3° | 139.9° |
| C12 | C13 | C14 | H19 | 179.7° | 180.0° |
| C12 | C8 | N1 | C7 | 121.1° | 120.1° |
| C12 | C8 | N1 | H6 | 120.8° | 119.9° |
| C12 | C8 | C7 | H6 | 118.5° | 119.9° |
| C12 | C8 | N1 | C9 | 163.8° | 170.7° |
| C12 | C8 | C7 | C6 | 176.0° | 172.1° |
| C12 | C8 | N1 | H1 | 74.9° | 65.6° |
| C12 | C8 | C7 | H4 | 63.8° | 52.2° |
| C12 | C8 | C7 | H5 | 55.9° | 68.1° |
| C8 | C12 | C13 | H7 | 8.3° | 0.0° |
| N1 | C8 | C7 | H6 | 118.6° | 120.1° |
| C8 | N1 | C9 | H1 | 121.3° | 123.6° |
| N1 | C8 | C7 | C6 | 61.1° | 67.9° |
| C8 | N1 | C9 | C10 | 166.5° | 162.1° |
| C8 | N1 | C9 | N3 | 15.4° | 18.0° |
| N1 | C8 | C7 | H4 | 59.1° | 172.2° |
| N1 | C8 | C7 | H5 | 178.8° | 52.0° |
| C7 | C8 | N1 | C9 | 42.7° | 50.7° |
| C8 | C7 | C6 | H4 | 120.1° | 119.9° |
| C8 | C7 | C6 | H5 | 120.1° | 120.0° |
| C8 | C7 | C6 | N3 | 50.7° | 46.8° |
| C8 | C7 | C6 | C5 | 174.2° | 166.4° |
| C7 | C8 | N1 | H1 | 164.0° | 174.3° |
| C8 | C7 | C6 | H3 | 67.2° | 72.8° |
| C8 | C7 | H4 | H5 | 119.6° | 120.4° |
| N1 | C9 | C10 | N3 | 178.2° | 180.0° |
| N1 | C9 | C10 | F | 6.0° | 0.1° |
| N1 | C9 | N3 | C6 | 5.7° | 0.0° |
| N1 | C9 | C10 | C11 | 176.8° | 179.9° |
| N1 | C9 | N3 | N2 | 177.0° | 179.9° |
| C9 | N1 | C8 | H6 | 75.4° | 69.4° |
| C7 | C6 | N3 | C9 | 24.1° | 15.3° |
| C7 | C6 | N3 | C5 | 121.6° | 119.6° |
| C7 | C6 | N3 | H3 | 117.3° | 119.6° |
| C7 | C6 | C5 | H3 | 118.4° | 120.8° |
| C7 | C6 | N3 | N2 | 158.9° | 164.7° |
| C7 | C6 | C5 | C4 | 66.6° | 64.3° |
| C7 | C6 | C5 | C1 | 110.1° | 115.7° |
| C6 | C7 | H4 | H5 | 119.6° | 120.1° |
| C6 | C7 | C8 | H6 | 57.6° | 52.2° |
| C9 | C10 | F | C11 | 176.5° | 180.0° |
| C10 | C9 | N3 | C6 | 175.8° | 179.9° |
| C10 | C9 | N3 | N2 | 1.5° | 0.1° |
| C9 | C10 | C11 | N2 | 0.9° | 0.1° |
| C10 | C9 | N1 | H1 | 45.2° | 38.4° |
| C9 | C10 | C11 | H9 | 179.1° | 180.0° |
| N3 | C9 | C10 | F | 175.7° | 179.9° |
| C9 | N3 | C6 | N2 | 177.1° | 180.0° |
| C9 | N3 | C6 | C5 | 145.7° | 134.9° |
| N3 | C9 | C10 | C11 | 1.4° | 0.1° |
| C9 | N3 | N2 | C11 | 0.9° | 0.0° |
| N3 | C9 | N1 | H1 | 136.7° | 141.6° |
| C9 | N3 | C6 | H3 | 93.3° | 104.3° |
| F | C10 | C11 | N2 | 176.4° | 179.9° |
| F | C10 | C11 | H9 | 3.6° | 0.0° |
| N3 | C6 | C5 | H3 | 121.5° | 120.9° |
| N3 | C6 | C5 | C4 | 53.5° | 54.0° |
| N3 | C6 | C5 | C1 | 129.8° | 125.9° |
| C6 | N3 | N2 | C11 | 176.5° | 180.0° |
| N3 | C6 | C7 | H4 | 69.5° | 166.7° |
| N3 | C6 | C7 | H5 | 170.8° | 73.2° |
| C5 | C6 | N3 | N2 | 37.3° | 45.1° |
| C6 | C5 | C4 | C1 | 176.9° | 180.0° |
| C6 | C5 | C1 | C | 3.6° | 0.0° |
| C6 | C5 | C4 | C3 | 175.8° | 180.0° |
| C6 | C5 | C1 | N | 176.0° | 179.5° |
| C6 | C5 | C4 | H2 | 4.2° | 0.2° |
| C5 | C6 | C7 | H4 | 54.1° | 73.7° |
| C5 | C6 | C7 | H5 | 65.6° | 46.4° |
| C10 | C11 | N2 | N3 | 0.0° | 0.0° |
| C10 | C11 | N2 | H9 | 180.0° | 179.9° |
| N2 | N3 | C6 | H3 | 83.8° | 75.7° |
| N3 | N2 | C11 | H9 | 180.0° | 179.9° |
| C4 | C5 | C1 | C | 179.5° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C4 | C5 | C1 | N | 0.9° | 0.5° |
| C5 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | C5 | C6 | H3 | 175.0° | 174.9° |
| C5 | C4 | C3 | H10 | 179.5° | 179.7° |
| C5 | C1 | C | N | 179.7° | 179.5° |
| C1 | C5 | C4 | C3 | 1.1° | 0.0° |
| C5 | C1 | N | C2 | 0.0° | 0.8° |
| C1 | C5 | C4 | H2 | 178.9° | 179.8° |
| C1 | C5 | C6 | H3 | 8.3° | 5.1° |
| C5 | C1 | C | H12 | 179.6° | 84.2° |
| C5 | C1 | C | H13 | 59.6° | 155.8° |
| C5 | C1 | C | H14 | 60.3° | 35.8° |
| C | C1 | N | C2 | 179.7° | 179.7° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 119.9° |
| C4 | C3 | C2 | H10 | 180.0° | 179.9° |
| C4 | C3 | C2 | N | 0.4° | 0.0° |
| C4 | C3 | C2 | H11 | 179.6° | 179.9° |
| C1 | N | C2 | C3 | 0.6° | 0.5° |
| C1 | N | C2 | H11 | 179.4° | 179.4° |
| N | C1 | C | H12 | 0.0° | 96.3° |
| N | C1 | C | H13 | 120.0° | 23.7° |
| N | C1 | C | H14 | 120.0° | 143.7° |
| C3 | C2 | N | H11 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| N | C2 | C3 | H10 | 179.6° | 180.0° |
| H1 | N1 | C8 | H6 | 45.9° | 54.2° |
| H2 | C4 | C3 | H10 | 0.5° | 0.1° |
| H3 | C6 | C7 | H4 | 172.6° | 47.1° |
| H3 | C6 | C7 | H5 | 52.9° | 167.2° |
| H4 | C7 | C8 | H6 | 177.7° | 67.7° |
| H5 | C7 | C8 | H6 | 62.6° | 172.0° |
| H7 | C13 | C14 | H19 | 0.3° | 0.3° |
| H8 | C15 | C14 | H19 | 0.5° | 0.2° |
| H10 | C3 | C2 | H11 | 0.4° | 0.0° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
| H15 | C19 | C18 | H16 | 0.4° | 0.1° |
