QTX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| C | N | sing | 1.46Å | 1.46Å | |
| C1 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| N | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| N6 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| C4 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.36Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C19 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.47Å | |
| C5 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| O | C8 | doub | 1.22Å | 1.22Å | |
| C8 | N3 | sing | 1.35Å | 1.36Å | |
| C23 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | C9 | sing | 1.40Å | 1.43Å | |
| C14 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| CL1 | C13 | sing | 1.74Å | 1.75Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | CL | sing | 1.74Å | 1.75Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | N | 105.9° | 109.7° |
| N1 | C1 | C3 | 111.7° | 108.5° |
| N1 | C1 | H3 | 124.2° | 125.7° |
| N1 | N | C | 121.0° | 125.9° |
| N1 | N | C2 | 111.3° | 108.2° |
| C | N | C2 | 127.6° | 125.8° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H | 109.4° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| C1 | C3 | C2 | 104.5° | 107.0° |
| C1 | C3 | C4 | 141.4° | 134.6° |
| C3 | C1 | H3 | 124.2° | 125.7° |
| N | C2 | C3 | 106.6° | 106.5° |
| N | C2 | N6 | 127.3° | 134.6° |
| C2 | C3 | C4 | 113.8° | 118.4° |
| C3 | C2 | N6 | 126.0° | 118.9° |
| C3 | C4 | N2 | 121.8° | 120.7° |
| C3 | C4 | N4 | 121.2° | 118.5° |
| C2 | N6 | C19 | 114.5° | 120.7° |
| N6 | C19 | N4 | 126.0° | 122.4° |
| N6 | C19 | C20 | 118.1° | 118.8° |
| N2 | C4 | N4 | 115.4° | 120.8° |
| C4 | N2 | C5 | 136.0° | 120.0° |
| C4 | N2 | H4 | 112.0° | 120.0° |
| C4 | N4 | C19 | 118.4° | 121.1° |
| N2 | C5 | C17 | 117.6° | 120.0° |
| N2 | C5 | C6 | 121.5° | 120.0° |
| C5 | N2 | H4 | 112.0° | 120.0° |
| C18 | C17 | C5 | 121.6° | 119.9° |
| C18 | C17 | C16 | 120.4° | 119.9° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| N4 | C19 | C20 | 115.8° | 118.8° |
| C19 | C20 | C21 | 121.9° | 120.5° |
| C19 | C20 | C24 | 121.5° | 120.5° |
| C17 | C5 | C6 | 119.6° | 120.0° |
| C5 | C17 | C16 | 117.7° | 120.2° |
| C5 | C6 | C7 | 121.8° | 119.8° |
| C5 | C6 | H5 | 119.1° | 120.1° |
| C17 | C16 | C15 | 122.0° | 120.3° |
| C17 | C16 | H11 | 119.0° | 119.9° |
| C6 | C7 | C15 | 118.4° | 119.8° |
| C6 | C7 | C8 | 114.7° | 120.1° |
| C7 | C6 | H5 | 119.1° | 120.1° |
| C21 | C20 | C24 | 116.6° | 118.9° |
| C20 | C21 | C22 | 120.1° | 118.3° |
| C20 | C21 | H15 | 119.9° | 120.9° |
| C20 | C24 | N5 | 124.3° | 120.6° |
| C20 | C24 | H18 | 117.9° | 119.7° |
| C21 | C22 | C23 | 118.4° | 119.3° |
| C22 | C21 | H15 | 120.0° | 120.8° |
| C21 | C22 | H16 | 120.8° | 120.3° |
| C16 | C15 | C7 | 120.3° | 120.0° |
| C16 | C15 | H10 | 119.8° | 120.0° |
| C15 | C16 | H11 | 119.0° | 119.8° |
| C15 | C7 | C8 | 126.4° | 120.2° |
| C7 | C15 | H10 | 119.8° | 120.0° |
| C7 | C8 | O | 120.5° | 120.0° |
| C7 | C8 | N3 | 116.5° | 119.9° |
| C22 | C23 | N5 | 123.3° | 121.1° |
| C23 | C22 | H16 | 120.8° | 120.4° |
| C22 | C23 | H17 | 118.3° | 119.5° |
| C24 | N5 | C23 | 117.3° | 121.9° |
| N5 | C24 | H18 | 117.9° | 119.7° |
| O | C8 | N3 | 122.7° | 120.0° |
| C8 | N3 | C9 | 127.8° | 120.0° |
| C8 | N3 | H6 | 116.1° | 120.0° |
| N5 | C23 | H17 | 118.4° | 119.5° |
| N3 | C9 | C14 | 122.6° | 120.0° |
| N3 | C9 | C10 | 117.4° | 120.1° |
| C9 | N3 | H6 | 116.1° | 120.0° |
| C9 | C14 | C13 | 118.8° | 119.9° |
| C14 | C9 | C10 | 120.0° | 119.9° |
| C9 | C14 | H9 | 120.6° | 120.0° |
| C14 | C13 | CL1 | 119.2° | 119.9° |
| C14 | C13 | C12 | 122.2° | 120.1° |
| C13 | C14 | H9 | 120.6° | 120.0° |
| CL1 | C13 | C12 | 118.6° | 120.0° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H7 | 120.5° | 120.0° |
| C13 | C12 | C11 | 117.8° | 120.1° |
| C13 | C12 | H8 | 121.1° | 119.9° |
| C10 | C11 | C12 | 122.2° | 120.1° |
| C10 | C11 | CL | 119.1° | 119.9° |
| C11 | C10 | H7 | 120.5° | 120.0° |
| C12 | C11 | CL | 118.6° | 120.0° |
| C11 | C12 | H8 | 121.1° | 119.9° |
| H2 | C | H | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H14 | C18 | H12 | 109.4° | 109.5° |
| H14 | C18 | H13 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | N | C | 178.5° | 180.0° |
| N1 | C1 | C3 | H3 | 180.0° | 180.0° |
| C1 | N1 | N | C2 | 0.1° | 0.0° |
| N1 | C1 | C3 | C2 | 1.3° | 0.0° |
| N1 | C1 | C3 | C4 | 170.7° | 179.9° |
| N1 | N | C | C2 | 178.1° | 180.0° |
| N | N1 | C1 | C3 | 0.7° | 0.0° |
| N1 | N | C2 | C3 | 0.9° | 0.0° |
| N1 | N | C2 | N6 | 177.9° | 180.0° |
| N1 | N | C | H2 | 0.0° | 90.0° |
| N1 | N | C | H | 120.0° | 150.0° |
| N1 | N | C | H1 | 120.0° | 30.0° |
| N | N1 | C1 | H3 | 179.2° | 180.0° |
| C | N | C2 | C3 | 179.1° | 180.0° |
| C | N | C2 | N6 | 3.8° | 0.0° |
| N | C | H2 | H | 120.0° | 120.1° |
| N | C | H2 | H1 | 120.0° | 120.0° |
| N | C | H | H1 | 120.0° | 120.0° |
| C1 | C3 | C2 | N | 1.2° | 0.0° |
| C1 | C3 | C2 | C4 | 174.5° | 179.9° |
| C1 | C3 | C2 | N6 | 178.3° | 180.0° |
| C1 | C3 | C4 | N2 | 22.1° | 0.1° |
| C1 | C3 | C4 | N4 | 172.8° | 179.9° |
| N | C2 | C3 | N6 | 177.1° | 180.0° |
| N | C2 | C3 | C4 | 173.3° | 179.9° |
| N | C2 | N6 | C19 | 174.3° | 180.0° |
| C2 | N | C | H2 | 178.1° | 90.1° |
| C2 | N | C | H | 61.9° | 30.0° |
| C2 | N | C | H1 | 58.1° | 150.0° |
| C3 | C2 | N6 | C19 | 2.2° | 0.0° |
| C2 | C3 | C4 | N2 | 166.3° | 180.0° |
| C2 | C3 | C4 | N4 | 1.3° | 0.0° |
| C2 | C3 | C1 | H3 | 178.7° | 180.0° |
| C4 | C3 | C2 | N6 | 3.8° | 0.1° |
| C3 | C4 | N2 | N4 | 165.8° | 180.0° |
| C3 | C4 | N2 | C5 | 167.4° | 173.4° |
| C3 | C4 | N4 | C19 | 2.4° | 0.1° |
| C4 | C3 | C1 | H3 | 9.3° | 0.1° |
| C3 | C4 | N2 | H4 | 12.6° | 6.5° |
| C2 | N6 | C19 | N4 | 2.2° | 0.1° |
| C2 | N6 | C19 | C20 | 174.7° | 180.0° |
| N6 | C19 | N4 | C4 | 4.5° | 0.2° |
| N6 | C19 | N4 | C20 | 177.0° | 179.8° |
| N6 | C19 | C20 | C21 | 1.3° | 176.8° |
| N6 | C19 | C20 | C24 | 179.0° | 2.9° |
| C4 | N2 | C5 | H4 | 180.0° | 179.9° |
| N2 | C4 | N4 | C19 | 163.5° | 179.9° |
| C4 | N2 | C5 | C17 | 108.0° | 148.3° |
| C4 | N2 | C5 | C6 | 59.1° | 31.3° |
| N4 | C4 | N2 | C5 | 26.8° | 6.6° |
| C4 | N4 | C19 | C20 | 172.5° | 180.0° |
| N4 | C4 | N2 | H4 | 153.2° | 173.5° |
| N2 | C5 | C17 | C18 | 4.4° | 0.3° |
| N2 | C5 | C17 | C6 | 167.4° | 179.6° |
| N2 | C5 | C17 | C16 | 169.0° | 179.7° |
| N2 | C5 | C6 | C7 | 171.3° | 179.7° |
| N2 | C5 | C6 | H5 | 8.7° | 0.4° |
| C18 | C17 | C5 | C16 | 173.4° | 179.9° |
| C18 | C17 | C5 | C6 | 171.8° | 180.0° |
| C18 | C17 | C16 | C15 | 174.6° | 180.0° |
| C18 | C17 | C16 | H11 | 5.4° | 0.0° |
| C17 | C18 | H14 | H12 | 120.0° | 120.1° |
| C17 | C18 | H14 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| N4 | C19 | C20 | C21 | 178.6° | 3.4° |
| N4 | C19 | C20 | C24 | 1.7° | 176.9° |
| C19 | C20 | C21 | C24 | 179.7° | 179.7° |
| C19 | C20 | C21 | C22 | 179.6° | 179.7° |
| C19 | C20 | C24 | N5 | 179.2° | 179.7° |
| C19 | C20 | C21 | H15 | 0.4° | 0.2° |
| C19 | C20 | C24 | H18 | 0.7° | 0.3° |
| C17 | C5 | C6 | C7 | 4.4° | 0.1° |
| C5 | C17 | C16 | C15 | 1.1° | 0.0° |
| C17 | C5 | C6 | H5 | 175.6° | 180.0° |
| C5 | C17 | C16 | H11 | 178.9° | 180.0° |
| C5 | C17 | C18 | H14 | 86.5° | 89.9° |
| C5 | C17 | C18 | H12 | 153.5° | 150.0° |
| C5 | C17 | C18 | H13 | 33.5° | 30.1° |
| C17 | C5 | N2 | H4 | 72.0° | 31.8° |
| C6 | C5 | C17 | C16 | 1.6° | 0.1° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C15 | 4.4° | 0.0° |
| C5 | C6 | C7 | C8 | 168.5° | 180.0° |
| C6 | C5 | N2 | H4 | 120.9° | 148.6° |
| C17 | C16 | C15 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | C7 | 1.2° | 0.0° |
| C17 | C16 | C15 | H10 | 178.8° | 179.9° |
| C16 | C17 | C18 | H14 | 86.7° | 90.0° |
| C16 | C17 | C18 | H12 | 33.3° | 30.1° |
| C16 | C17 | C18 | H13 | 153.3° | 150.0° |
| C6 | C7 | C15 | C16 | 1.5° | 0.0° |
| C6 | C7 | C15 | C8 | 171.9° | 180.0° |
| C6 | C7 | C8 | O | 11.4° | 5.4° |
| C6 | C7 | C8 | N3 | 162.9° | 174.7° |
| C6 | C7 | C15 | H10 | 178.5° | 179.9° |
| C20 | C21 | C22 | H15 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C21 | C20 | C24 | N5 | 0.5° | 0.0° |
| C20 | C21 | C22 | H16 | 180.0° | 180.0° |
| C21 | C20 | C24 | H18 | 179.5° | 180.0° |
| C24 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C24 | N5 | H18 | 180.0° | 180.0° |
| C20 | C24 | N5 | C23 | 0.6° | 0.0° |
| C24 | C20 | C21 | H15 | 179.9° | 180.0° |
| C21 | C22 | C23 | H16 | 180.0° | 179.9° |
| C21 | C22 | C23 | N5 | 0.1° | 0.1° |
| C21 | C22 | C23 | H17 | 179.9° | 180.0° |
| C16 | C15 | C7 | H10 | 180.0° | 179.9° |
| C16 | C15 | C7 | C8 | 170.4° | 180.0° |
| C15 | C7 | C8 | O | 176.5° | 174.6° |
| C15 | C7 | C8 | N3 | 9.3° | 5.3° |
| C15 | C7 | C6 | H5 | 175.7° | 179.9° |
| C7 | C15 | C16 | H11 | 178.8° | 180.0° |
| C7 | C8 | O | N3 | 173.9° | 179.9° |
| C7 | C8 | N3 | C9 | 166.0° | 174.9° |
| C7 | C8 | N3 | H6 | 13.9° | 5.1° |
| C8 | C7 | C6 | H5 | 11.5° | 0.1° |
| C8 | C7 | C15 | H10 | 9.7° | 0.1° |
| C22 | C23 | N5 | C24 | 0.4° | 0.1° |
| C22 | C23 | N5 | H17 | 180.0° | 179.9° |
| C23 | C22 | C21 | H15 | 180.0° | 180.0° |
| C24 | N5 | C23 | H17 | 179.6° | 180.0° |
| O | C8 | N3 | C9 | 8.1° | 5.0° |
| O | C8 | N3 | H6 | 172.0° | 175.0° |
| C8 | N3 | C9 | H6 | 180.0° | 180.0° |
| C8 | N3 | C9 | C14 | 4.9° | 144.5° |
| C8 | N3 | C9 | C10 | 176.4° | 35.6° |
| N5 | C23 | C22 | H16 | 179.9° | 180.0° |
| C23 | N5 | C24 | H18 | 179.4° | 180.0° |
| N3 | C9 | C14 | C10 | 178.7° | 179.9° |
| N3 | C9 | C14 | C13 | 178.2° | 179.4° |
| N3 | C9 | C10 | C11 | 178.0° | 180.0° |
| N3 | C9 | C10 | H7 | 2.0° | 0.2° |
| N3 | C9 | C14 | H9 | 1.9° | 0.1° |
| C9 | C14 | C13 | H9 | 180.0° | 179.3° |
| C9 | C14 | C13 | CL1 | 179.9° | 179.7° |
| C9 | C14 | C13 | C12 | 0.5° | 0.9° |
| C14 | C9 | C10 | C11 | 0.7° | 0.1° |
| C14 | C9 | N3 | H6 | 175.1° | 35.5° |
| C14 | C9 | C10 | H7 | 179.3° | 179.7° |
| C14 | C13 | CL1 | C12 | 179.7° | 179.5° |
| C13 | C14 | C9 | C10 | 0.5° | 0.6° |
| C14 | C13 | C12 | C11 | 0.6° | 0.5° |
| C14 | C13 | C12 | H8 | 179.4° | 179.4° |
| CL1 | C13 | C12 | C11 | 179.7° | 180.0° |
| CL1 | C13 | C12 | H8 | 0.3° | 0.1° |
| CL1 | C13 | C14 | H9 | 0.2° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.9° | 0.3° |
| C9 | C10 | C11 | CL | 174.6° | 179.8° |
| C10 | C9 | N3 | H6 | 3.6° | 144.4° |
| C10 | C9 | C14 | H9 | 179.4° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | CL | 174.7° | 180.0° |
| C12 | C13 | C14 | H9 | 179.5° | 179.8° |
| C10 | C11 | C12 | CL | 175.5° | 179.9° |
| C10 | C11 | C12 | H8 | 179.2° | 180.0° |
| C12 | C11 | C10 | H7 | 179.1° | 179.9° |
| CL | C11 | C10 | H7 | 5.4° | 0.0° |
| CL | C11 | C12 | H8 | 5.3° | 0.1° |
| H10 | C15 | C16 | H11 | 1.2° | 0.1° |
| H15 | C21 | C22 | H16 | 0.0° | 0.1° |
| H16 | C22 | C23 | H17 | 0.1° | 0.1° |
| H2 | C | H | H1 | 120.0° | 119.9° |
| H14 | C18 | H12 | H13 | 120.0° | 120.0° |
