QT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N6 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.48Å | 1.48Å | |
| N5 | C20 | doub | 1.33Å | 1.35Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C20 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| N2 | C4 | sing | 1.38Å | 1.35Å | |
| N2 | C5 | sing | 1.40Å | 1.35Å | |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| N7 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C5 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| N | C | sing | 1.46Å | 1.46Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N3 | sing | 1.35Å | 1.35Å | |
| N4 | C14 | trip | 1.14Å | 1.14Å | |
| N3 | C9 | sing | 1.40Å | 1.41Å | |
| C15 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.43Å | 1.44Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N6 | C25 | 117.4° | 121.9° |
| N6 | C24 | C23 | 123.3° | 121.0° |
| N6 | C24 | H7 | 118.3° | 119.5° |
| N6 | C25 | C21 | 124.1° | 120.6° |
| N6 | C25 | H19 | 117.9° | 119.7° |
| C24 | C23 | C22 | 118.3° | 119.3° |
| C23 | C24 | H7 | 118.3° | 119.5° |
| C24 | C23 | H18 | 120.9° | 120.4° |
| C25 | C21 | C22 | 116.6° | 118.9° |
| C25 | C21 | C20 | 122.4° | 120.6° |
| C21 | C25 | H19 | 118.0° | 119.7° |
| C23 | C22 | C21 | 120.2° | 118.3° |
| C23 | C22 | H6 | 119.9° | 120.8° |
| C22 | C23 | H18 | 120.8° | 120.3° |
| C22 | C21 | C20 | 121.0° | 120.5° |
| C21 | C22 | H6 | 119.9° | 120.9° |
| C21 | C20 | N5 | 117.2° | 118.8° |
| C21 | C20 | N7 | 116.7° | 118.8° |
| C20 | N5 | C4 | 117.6° | 121.1° |
| N5 | C20 | N7 | 126.0° | 122.4° |
| N5 | C4 | N2 | 120.2° | 120.7° |
| N5 | C4 | C3 | 121.3° | 118.5° |
| C20 | N7 | C2 | 114.8° | 120.7° |
| C19 | C18 | C5 | 121.5° | 119.9° |
| C19 | C18 | C17 | 120.7° | 119.9° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.4° | 109.5° |
| C4 | N2 | C5 | 143.4° | 120.1° |
| N2 | C4 | C3 | 118.5° | 120.8° |
| C4 | N2 | H20 | 108.3° | 119.9° |
| N2 | C5 | C18 | 116.3° | 120.0° |
| N2 | C5 | C6 | 121.9° | 120.0° |
| C5 | N2 | H20 | 108.3° | 120.0° |
| C4 | C3 | C2 | 114.6° | 118.4° |
| C4 | C3 | C1 | 140.7° | 134.5° |
| N7 | C2 | C3 | 125.7° | 118.9° |
| N7 | C2 | N | 127.4° | 134.5° |
| C18 | C5 | C6 | 120.4° | 120.0° |
| C5 | C18 | C17 | 117.8° | 120.2° |
| C5 | C6 | C7 | 120.8° | 119.8° |
| C5 | C6 | H2 | 119.6° | 120.1° |
| C18 | C17 | C16 | 121.7° | 120.2° |
| C18 | C17 | H5 | 119.1° | 119.9° |
| C2 | C3 | C1 | 104.7° | 107.1° |
| C3 | C2 | N | 106.9° | 106.5° |
| C3 | C1 | N1 | 111.0° | 108.5° |
| C3 | C1 | H11 | 124.5° | 125.8° |
| C2 | N | C | 127.9° | 125.9° |
| C2 | N | N1 | 111.0° | 108.2° |
| C6 | C7 | C16 | 118.8° | 119.7° |
| C6 | C7 | C8 | 118.7° | 120.1° |
| C7 | C6 | H2 | 119.6° | 120.1° |
| C17 | C16 | C7 | 120.4° | 120.0° |
| C16 | C17 | H5 | 119.1° | 119.9° |
| C17 | C16 | H14 | 119.8° | 120.0° |
| C16 | C7 | C8 | 122.1° | 120.1° |
| C7 | C16 | H14 | 119.8° | 120.0° |
| C7 | C8 | O | 120.8° | 120.0° |
| C7 | C8 | N3 | 115.7° | 120.0° |
| C | N | N1 | 121.1° | 125.9° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.5° | 109.5° |
| N | C | H10 | 109.5° | 109.5° |
| N | N1 | C1 | 106.4° | 109.7° |
| N1 | C1 | H11 | 124.5° | 125.7° |
| O | C8 | N3 | 123.3° | 120.0° |
| C8 | N3 | C9 | 127.2° | 120.0° |
| C8 | N3 | H1 | 116.4° | 120.0° |
| N4 | C14 | C13 | 178.6° | 180.0° |
| N3 | C9 | C15 | 120.6° | 120.0° |
| N3 | C9 | C10 | 119.2° | 120.0° |
| C9 | N3 | H1 | 116.4° | 120.0° |
| C9 | C15 | C13 | 119.9° | 119.7° |
| C15 | C9 | C10 | 119.8° | 120.0° |
| C9 | C15 | H4 | 120.0° | 120.1° |
| C15 | C13 | C14 | 119.7° | 120.1° |
| C15 | C13 | C12 | 120.0° | 119.8° |
| C13 | C15 | H4 | 120.0° | 120.1° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C9 | C10 | C11 | 120.0° | 120.3° |
| C9 | C10 | H3 | 120.0° | 119.9° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | H13 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.2° |
| C11 | C10 | H3 | 120.0° | 119.9° |
| C10 | C11 | H12 | 119.7° | 119.9° |
| C12 | C11 | H12 | 119.8° | 119.9° |
| C11 | C12 | H13 | 120.1° | 120.0° |
| H8 | C | H9 | 109.4° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C24 | C23 | H7 | 180.0° | 179.4° |
| C24 | N6 | C25 | C21 | 0.2° | 0.6° |
| N6 | C24 | C23 | C22 | 0.2° | 0.6° |
| N6 | C24 | C23 | H18 | 179.8° | 179.4° |
| C24 | N6 | C25 | H19 | 179.8° | 179.4° |
| C25 | N6 | C24 | C23 | 0.2° | 0.9° |
| N6 | C25 | C21 | H19 | 180.0° | 179.9° |
| N6 | C25 | C21 | C22 | 0.5° | 0.0° |
| N6 | C25 | C21 | C20 | 177.0° | 179.7° |
| C25 | N6 | C24 | H7 | 179.8° | 179.7° |
| C24 | C23 | C22 | H18 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H6 | 179.9° | 180.0° |
| C25 | C21 | C22 | C23 | 0.5° | 0.3° |
| C25 | C21 | C22 | C20 | 177.6° | 179.7° |
| C25 | C21 | C20 | N5 | 11.5° | 176.8° |
| C25 | C21 | C20 | N7 | 165.2° | 3.1° |
| C25 | C21 | C22 | H6 | 179.6° | 179.7° |
| C23 | C22 | C21 | H6 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 177.1° | 180.0° |
| C22 | C23 | C24 | H7 | 179.8° | 180.0° |
| C22 | C21 | C20 | N5 | 171.1° | 3.6° |
| C22 | C21 | C20 | N7 | 12.2° | 176.6° |
| C21 | C22 | C23 | H18 | 179.9° | 180.0° |
| C22 | C21 | C25 | H19 | 179.5° | 180.0° |
| C21 | C20 | N5 | N7 | 176.4° | 179.8° |
| C21 | C20 | N5 | C4 | 174.3° | 180.0° |
| C21 | C20 | N7 | C2 | 174.4° | 180.0° |
| C20 | C21 | C22 | H6 | 2.9° | 0.0° |
| C20 | C21 | C25 | H19 | 3.0° | 0.3° |
| C20 | N5 | C4 | N2 | 176.9° | 179.9° |
| C20 | N5 | C4 | C3 | 0.3° | 0.1° |
| N5 | C20 | N7 | C2 | 2.0° | 0.1° |
| C4 | N5 | C20 | N7 | 2.0° | 0.2° |
| N5 | C4 | N2 | C3 | 177.3° | 180.0° |
| N5 | C4 | N2 | C5 | 150.2° | 6.5° |
| N5 | C4 | C3 | C2 | 1.2° | 0.0° |
| N5 | C4 | C3 | C1 | 177.4° | 179.9° |
| N5 | C4 | N2 | H20 | 29.8° | 173.5° |
| C20 | N7 | C2 | C3 | 0.2° | 0.0° |
| C20 | N7 | C2 | N | 178.7° | 179.9° |
| C19 | C18 | C5 | N2 | 12.2° | 0.3° |
| C19 | C18 | C5 | C17 | 177.7° | 180.0° |
| C19 | C18 | C5 | C6 | 178.9° | 180.0° |
| C19 | C18 | C17 | C16 | 179.3° | 180.0° |
| C19 | C18 | C17 | H5 | 0.7° | 0.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C4 | N2 | C5 | H20 | 180.0° | 179.9° |
| C4 | N2 | C5 | C18 | 118.2° | 148.2° |
| C4 | N2 | C5 | C6 | 48.2° | 31.5° |
| N2 | C4 | C3 | C2 | 178.5° | 180.0° |
| N2 | C4 | C3 | C1 | 5.4° | 0.1° |
| C5 | N2 | C4 | C3 | 27.1° | 173.5° |
| N2 | C5 | C18 | C6 | 166.7° | 179.7° |
| N2 | C5 | C18 | C17 | 165.5° | 179.7° |
| N2 | C5 | C6 | C7 | 167.0° | 179.7° |
| N2 | C5 | C6 | H2 | 13.0° | 0.3° |
| C4 | C3 | C2 | N7 | 1.2° | 0.1° |
| C4 | C3 | C2 | C1 | 177.5° | 179.9° |
| C4 | C3 | C2 | N | 177.5° | 180.0° |
| C4 | C3 | C1 | N1 | 176.2° | 179.9° |
| C4 | C3 | C1 | H11 | 3.8° | 0.1° |
| C3 | C4 | N2 | H20 | 152.9° | 6.5° |
| N7 | C2 | C3 | N | 178.7° | 179.9° |
| N7 | C2 | C3 | C1 | 178.8° | 180.0° |
| N7 | C2 | N | C | 2.9° | 0.1° |
| N7 | C2 | N | N1 | 178.5° | 180.0° |
| C18 | C5 | C6 | C7 | 1.1° | 0.0° |
| C5 | C18 | C17 | C16 | 1.6° | 0.0° |
| C18 | C5 | C6 | H2 | 178.9° | 180.0° |
| C5 | C18 | C17 | H5 | 178.4° | 180.0° |
| C5 | C18 | C19 | H15 | 88.8° | 90.0° |
| C5 | C18 | C19 | H16 | 151.2° | 150.0° |
| C5 | C18 | C19 | H17 | 31.2° | 30.0° |
| C18 | C5 | N2 | H20 | 61.8° | 31.8° |
| C6 | C5 | C18 | C17 | 1.2° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C16 | 3.1° | 0.0° |
| C5 | C6 | C7 | C8 | 170.2° | 180.0° |
| C6 | C5 | N2 | H20 | 131.8° | 148.4° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | C7 | 0.4° | 0.0° |
| C18 | C17 | C16 | H14 | 179.6° | 180.0° |
| C17 | C18 | C19 | H15 | 88.9° | 89.9° |
| C17 | C18 | C19 | H16 | 31.2° | 30.1° |
| C17 | C18 | C19 | H17 | 151.1° | 150.0° |
| C3 | C2 | N | C | 178.4° | 180.0° |
| C3 | C2 | N | N1 | 0.2° | 0.1° |
| C2 | C3 | C1 | N1 | 0.2° | 0.0° |
| C2 | C3 | C1 | H11 | 179.8° | 180.0° |
| C1 | C3 | C2 | N | 0.0° | 0.0° |
| C3 | C1 | N1 | N | 0.3° | 0.0° |
| C3 | C1 | N1 | H11 | 180.0° | 180.0° |
| C2 | N | C | N1 | 178.5° | 180.0° |
| C2 | N | N1 | C1 | 0.3° | 0.1° |
| C2 | N | C | H8 | 178.5° | 90.0° |
| C2 | N | C | H9 | 61.5° | 30.0° |
| C2 | N | C | H10 | 58.5° | 150.0° |
| C6 | C7 | C16 | C17 | 2.8° | 0.0° |
| C6 | C7 | C16 | C8 | 173.1° | 180.0° |
| C6 | C7 | C8 | O | 11.2° | 5.4° |
| C6 | C7 | C8 | N3 | 173.2° | 174.7° |
| C6 | C7 | C16 | H14 | 177.2° | 180.0° |
| C17 | C16 | C7 | H14 | 180.0° | 180.0° |
| C17 | C16 | C7 | C8 | 170.3° | 180.0° |
| C16 | C7 | C8 | O | 161.9° | 174.6° |
| C16 | C7 | C8 | N3 | 13.7° | 5.3° |
| C16 | C7 | C6 | H2 | 176.9° | 180.0° |
| C7 | C16 | C17 | H5 | 179.6° | 180.0° |
| C7 | C8 | O | N3 | 175.2° | 180.0° |
| C7 | C8 | N3 | C9 | 166.2° | 174.9° |
| C7 | C8 | N3 | H1 | 13.8° | 5.1° |
| C8 | C7 | C6 | H2 | 9.8° | 0.0° |
| C8 | C7 | C16 | H14 | 9.7° | 0.0° |
| C | N | N1 | C1 | 178.4° | 180.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| N1 | N | C | H8 | 0.0° | 89.9° |
| N1 | N | C | H9 | 120.0° | 150.1° |
| N1 | N | C | H10 | 120.0° | 30.1° |
| N | N1 | C1 | H11 | 179.7° | 180.0° |
| O | C8 | N3 | C9 | 9.2° | 5.1° |
| O | C8 | N3 | H1 | 170.8° | 174.9° |
| C8 | N3 | C9 | H1 | 180.0° | 180.0° |
| C8 | N3 | C9 | C15 | 11.1° | 144.5° |
| C8 | N3 | C9 | C10 | 161.7° | 35.5° |
| N4 | C14 | C13 | C15 | 137.9° | 52.5° |
| N4 | C14 | C13 | C12 | 40.6° | 128.2° |
| N3 | C9 | C15 | C10 | 172.7° | 180.0° |
| N3 | C9 | C15 | C13 | 172.1° | 179.4° |
| N3 | C9 | C10 | C11 | 171.2° | 180.0° |
| N3 | C9 | C10 | H3 | 8.8° | 0.2° |
| N3 | C9 | C15 | H4 | 7.9° | 0.0° |
| C9 | C15 | C13 | H4 | 180.0° | 179.4° |
| C9 | C15 | C13 | C14 | 177.7° | 179.8° |
| C9 | C15 | C13 | C12 | 0.8° | 0.9° |
| C15 | C9 | C10 | C11 | 1.6° | 0.1° |
| C15 | C9 | N3 | H1 | 168.9° | 35.5° |
| C15 | C9 | C10 | H3 | 178.4° | 179.7° |
| C15 | C13 | C14 | C12 | 178.5° | 179.4° |
| C13 | C15 | C9 | C10 | 0.6° | 0.6° |
| C15 | C13 | C12 | C11 | 1.2° | 0.6° |
| C15 | C13 | C12 | H13 | 178.8° | 179.4° |
| C14 | C13 | C12 | C11 | 177.4° | 180.0° |
| C14 | C13 | C15 | H4 | 2.2° | 0.4° |
| C14 | C13 | C12 | H13 | 2.7° | 0.0° |
| C9 | C10 | C11 | H3 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 1.2° | 0.2° |
| C10 | C9 | N3 | H1 | 18.3° | 144.5° |
| C10 | C9 | C15 | H4 | 179.4° | 180.0° |
| C9 | C10 | C11 | H12 | 178.8° | 179.8° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C15 | H4 | 179.2° | 179.7° |
| C13 | C12 | C11 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 179.8° | 180.0° |
| C12 | C11 | C10 | H3 | 178.8° | 180.0° |
| H3 | C10 | C11 | H12 | 1.2° | 0.0° |
| H5 | C17 | C16 | H14 | 0.4° | 0.0° |
| H6 | C22 | C23 | H18 | 0.1° | 0.0° |
| H7 | C24 | C23 | H18 | 0.2° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.2° | 0.0° |
| H15 | C19 | H16 | H17 | 120.0° | 120.0° |
