3QT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C1 | sing | 1.42Å | 1.44Å | Aromatic |
| C1 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C20 | doub | 1.31Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C16 | sing | 1.36Å | 1.42Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C10 | N5 | sing | 1.35Å | 1.38Å | Aromatic |
| N5 | C11 | sing | 1.47Å | 1.45Å | |
| C15 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C15 | N6 | sing | 1.33Å | 1.39Å | Aromatic |
| N6 | C14 | doub | 1.33Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.47Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C10 | doub | 1.37Å | 1.37Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.37Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 118.5° | 119.1° |
| C2 | C1 | N1 | 119.8° | 121.0° |
| C1 | C2 | C3 | 120.8° | 119.7° |
| C1 | C2 | H2 | 119.6° | 120.2° |
| C17 | C1 | N1 | 121.8° | 119.9° |
| C1 | C17 | C16 | 120.9° | 119.6° |
| C1 | C17 | C18 | 118.7° | 119.0° |
| C1 | N1 | C20 | 118.7° | 121.3° |
| N1 | C20 | C19 | 123.5° | 121.7° |
| N1 | C20 | H20 | 118.2° | 119.2° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | C4 | 120.5° | 121.1° |
| C2 | C3 | H3 | 119.7° | 119.4° |
| C6 | N2 | C14 | 106.5° | 107.1° |
| C6 | N2 | N3 | 125.5° | 132.8° |
| N2 | C6 | C5 | 124.0° | 126.4° |
| N2 | C6 | C15 | 105.9° | 107.3° |
| C14 | N2 | N3 | 128.0° | 120.1° |
| N2 | C14 | N6 | 110.9° | 108.0° |
| N2 | C14 | C13 | 115.7° | 119.4° |
| N2 | N3 | C7 | 113.8° | 120.5° |
| C4 | C3 | H3 | 119.8° | 119.5° |
| C3 | C4 | C5 | 121.1° | 119.5° |
| C3 | C4 | C16 | 119.8° | 120.8° |
| N3 | C7 | C12 | 123.4° | 120.7° |
| N3 | C7 | C8 | 114.7° | 119.6° |
| C5 | C4 | C16 | 119.1° | 119.6° |
| C4 | C5 | C6 | 111.6° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.4° |
| C4 | C5 | H5A | 108.8° | 109.5° |
| C4 | C16 | C17 | 119.6° | 119.6° |
| C4 | C16 | H16 | 120.2° | 120.2° |
| C9 | N4 | N5 | 105.3° | 108.5° |
| N4 | C9 | C8 | 111.2° | 108.1° |
| N4 | C9 | H9 | 124.4° | 125.9° |
| N4 | N5 | C10 | 112.0° | 108.3° |
| N4 | N5 | C11 | 119.5° | 125.9° |
| C6 | C5 | H5 | 108.8° | 109.5° |
| C6 | C5 | H5A | 108.8° | 109.4° |
| C5 | C6 | C15 | 130.1° | 126.4° |
| H5 | C5 | H5A | 110.2° | 109.5° |
| C10 | N5 | C11 | 128.5° | 125.8° |
| N5 | C10 | C8 | 106.3° | 107.6° |
| N5 | C10 | H10 | 126.9° | 126.2° |
| N5 | C11 | H11 | 109.5° | 109.5° |
| N5 | C11 | H11A | 109.5° | 109.5° |
| N5 | C11 | H11B | 109.4° | 109.4° |
| C6 | C15 | N6 | 111.3° | 108.6° |
| C6 | C15 | H15 | 124.3° | 125.7° |
| C15 | N6 | C14 | 105.4° | 109.1° |
| N6 | C15 | H15 | 124.3° | 125.7° |
| N6 | C14 | C13 | 133.5° | 132.6° |
| C12 | C7 | C8 | 121.9° | 119.7° |
| C7 | C12 | C13 | 120.6° | 120.1° |
| C7 | C12 | H12 | 119.7° | 119.9° |
| C7 | C8 | C9 | 127.5° | 126.2° |
| C7 | C8 | C10 | 127.1° | 126.3° |
| C9 | C8 | C10 | 105.2° | 107.5° |
| C8 | C9 | H9 | 124.4° | 126.0° |
| C8 | C10 | H10 | 126.9° | 126.2° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C13 | C12 | H12 | 119.7° | 120.0° |
| C12 | C13 | C14 | 118.5° | 119.2° |
| C12 | C13 | H13 | 120.7° | 120.4° |
| C14 | C13 | H13 | 120.7° | 120.4° |
| C17 | C16 | H16 | 120.2° | 120.2° |
| C16 | C17 | C18 | 120.3° | 121.4° |
| C17 | C18 | C19 | 119.0° | 118.2° |
| C17 | C18 | H18 | 120.5° | 120.9° |
| C19 | C18 | H18 | 120.5° | 120.9° |
| C18 | C19 | C20 | 118.3° | 119.9° |
| C18 | C19 | H19 | 120.9° | 120.0° |
| C20 | C19 | H19 | 120.9° | 120.0° |
| C19 | C20 | H20 | 118.3° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | N1 | 178.4° | 179.7° |
| C2 | C1 | N1 | C20 | 176.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.3° | 0.0° |
| C1 | C2 | C3 | H3 | 177.7° | 179.9° |
| C2 | C1 | C17 | C16 | 1.1° | 0.5° |
| C2 | C1 | C17 | C18 | 176.5° | 180.0° |
| C17 | C1 | N1 | C20 | 1.5° | 0.2° |
| C17 | C1 | C2 | C3 | 2.5° | 0.2° |
| C17 | C1 | C2 | H2 | 177.5° | 179.7° |
| C1 | C17 | C16 | C4 | 0.6° | 0.5° |
| C1 | C17 | C16 | C18 | 177.6° | 179.5° |
| C1 | C17 | C16 | H16 | 179.4° | 179.7° |
| C1 | C17 | C18 | C19 | 0.9° | 0.6° |
| C1 | C17 | C18 | H18 | 179.1° | 179.5° |
| N1 | C1 | C2 | C3 | 179.0° | 180.0° |
| N1 | C1 | C2 | H2 | 0.9° | 0.1° |
| N1 | C1 | C17 | C16 | 179.5° | 179.7° |
| N1 | C1 | C17 | C18 | 1.9° | 0.3° |
| C1 | N1 | C20 | C19 | 0.2° | 0.5° |
| C1 | N1 | C20 | H20 | 179.8° | 180.0° |
| N1 | C20 | C19 | C18 | 0.7° | 0.8° |
| N1 | C20 | C19 | H20 | 180.0° | 179.5° |
| N1 | C20 | C19 | H19 | 179.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 179.0° | 180.0° |
| C2 | C3 | C4 | C16 | 0.6° | 0.0° |
| H2 | C2 | C3 | C4 | 177.7° | 179.9° |
| H2 | C2 | C3 | H3 | 2.3° | 0.0° |
| C6 | N2 | C14 | N3 | 179.2° | 179.8° |
| C6 | N2 | N3 | C7 | 180.0° | 179.7° |
| N2 | C6 | C5 | C4 | 75.4° | 95.1° |
| N2 | C6 | C5 | C15 | 178.0° | 180.0° |
| N2 | C6 | C5 | H5 | 164.5° | 145.0° |
| N2 | C6 | C5 | H5A | 44.5° | 24.9° |
| N2 | C6 | C15 | N6 | 0.8° | 0.2° |
| C6 | N2 | C14 | N6 | 0.1° | 0.2° |
| C6 | N2 | C14 | C13 | 179.7° | 179.8° |
| N2 | C6 | C15 | H15 | 179.2° | 179.9° |
| C14 | N2 | N3 | C7 | 1.0° | 0.0° |
| C14 | N2 | C6 | C5 | 178.9° | 180.0° |
| C14 | N2 | C6 | C15 | 0.4° | 0.0° |
| N2 | C14 | N6 | C15 | 0.5° | 0.4° |
| N2 | C14 | N6 | C13 | 179.5° | 180.0° |
| N2 | C14 | C13 | C12 | 0.5° | 0.1° |
| N2 | C14 | C13 | H13 | 179.5° | 180.0° |
| N3 | N2 | C6 | C5 | 0.4° | 0.2° |
| N3 | N2 | C6 | C15 | 178.8° | 179.8° |
| N3 | N2 | C14 | N6 | 179.3° | 180.0° |
| N2 | N3 | C7 | C12 | 0.2° | 0.0° |
| N2 | N3 | C7 | C8 | 177.7° | 179.9° |
| N3 | N2 | C14 | C13 | 1.1° | 0.1° |
| C3 | C4 | C5 | C16 | 178.4° | 179.9° |
| C3 | C4 | C5 | C6 | 72.9° | 90.0° |
| C3 | C4 | C5 | H5 | 47.1° | 150.0° |
| C3 | C4 | C5 | H5A | 167.1° | 30.0° |
| C3 | C4 | C16 | C17 | 0.9° | 0.3° |
| C3 | C4 | C16 | H16 | 179.2° | 180.0° |
| H3 | C3 | C4 | C5 | 1.0° | 0.1° |
| H3 | C3 | C4 | C16 | 179.4° | 180.0° |
| N3 | C7 | C12 | C8 | 177.7° | 180.0° |
| N3 | C7 | C8 | C9 | 4.9° | 180.0° |
| N3 | C7 | C8 | C10 | 179.2° | 0.0° |
| N3 | C7 | C12 | C13 | 0.4° | 0.0° |
| N3 | C7 | C12 | H12 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5A | 119.1° | 120.0° |
| C4 | C5 | C6 | C15 | 102.6° | 85.0° |
| C5 | C4 | C16 | C17 | 177.6° | 179.8° |
| C5 | C4 | C16 | H16 | 2.4° | 0.0° |
| C16 | C4 | C5 | C6 | 108.7° | 90.0° |
| C16 | C4 | C5 | H5 | 131.3° | 30.0° |
| C16 | C4 | C5 | H5A | 11.3° | 150.1° |
| C4 | C16 | C17 | H16 | 180.0° | 179.8° |
| C4 | C16 | C17 | C18 | 178.2° | 180.0° |
| C9 | N4 | N5 | C10 | 0.9° | 0.0° |
| C9 | N4 | N5 | C11 | 177.5° | 180.0° |
| N4 | C9 | C8 | C7 | 178.6° | 180.0° |
| N4 | C9 | C8 | H9 | 180.0° | 180.0° |
| N4 | C9 | C8 | C10 | 3.3° | 0.0° |
| N4 | N5 | C10 | C11 | 178.2° | 180.0° |
| N5 | N4 | C9 | C8 | 2.6° | 0.0° |
| N4 | N5 | C10 | C8 | 1.2° | 0.0° |
| N5 | N4 | C9 | H9 | 177.5° | 180.0° |
| N4 | N5 | C10 | H10 | 178.8° | 179.9° |
| N4 | N5 | C11 | H11 | 0.0° | 90.0° |
| N4 | N5 | C11 | H11A | 120.0° | 150.0° |
| N4 | N5 | C11 | H11B | 120.0° | 30.0° |
| C6 | C5 | H5 | H5A | 119.1° | 120.0° |
| C5 | C6 | C15 | N6 | 179.1° | 179.8° |
| C5 | C6 | C15 | H15 | 0.9° | 0.0° |
| H5 | C5 | C6 | C15 | 17.4° | 35.0° |
| H5A | C5 | C6 | C15 | 137.4° | 155.0° |
| N5 | C10 | C8 | C7 | 177.9° | 179.9° |
| N5 | C10 | C8 | C9 | 2.6° | 0.0° |
| N5 | C10 | C8 | H10 | 180.0° | 179.9° |
| C10 | N5 | C11 | H11 | 178.1° | 90.0° |
| C10 | N5 | C11 | H11A | 61.9° | 30.1° |
| C10 | N5 | C11 | H11B | 58.1° | 150.1° |
| C11 | N5 | C10 | C8 | 179.4° | 180.0° |
| C11 | N5 | C10 | H10 | 0.6° | 0.1° |
| N5 | C11 | H11 | H11A | 120.0° | 120.0° |
| N5 | C11 | H11 | H11B | 120.0° | 120.0° |
| N5 | C11 | H11A | H11B | 120.0° | 120.0° |
| C6 | C15 | N6 | H15 | 180.0° | 179.8° |
| C6 | C15 | N6 | C14 | 0.8° | 0.4° |
| C15 | N6 | C14 | C13 | 180.0° | 179.6° |
| N6 | C14 | C13 | C12 | 179.9° | 179.9° |
| N6 | C14 | C13 | H13 | 0.1° | 0.0° |
| C14 | N6 | C15 | H15 | 179.2° | 179.8° |
| C12 | C7 | C8 | C9 | 173.0° | 0.0° |
| C12 | C7 | C8 | C10 | 1.3° | 180.0° |
| C7 | C12 | C13 | H12 | 180.0° | 180.0° |
| C7 | C12 | C13 | C14 | 0.2° | 0.1° |
| C7 | C12 | C13 | H13 | 179.8° | 180.0° |
| C7 | C8 | C9 | C10 | 175.2° | 180.0° |
| C7 | C8 | C9 | H9 | 1.4° | 0.0° |
| C7 | C8 | C10 | H10 | 2.1° | 0.0° |
| C8 | C7 | C12 | C13 | 178.1° | 179.9° |
| C8 | C7 | C12 | H12 | 1.9° | 0.1° |
| C9 | C8 | C10 | H10 | 177.4° | 179.9° |
| C10 | C8 | C9 | H9 | 176.7° | 180.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| H12 | C12 | C13 | C14 | 179.8° | 179.9° |
| H12 | C12 | C13 | H13 | 0.2° | 0.0° |
| C16 | C17 | C18 | C19 | 178.5° | 180.0° |
| C16 | C17 | C18 | H18 | 1.5° | 0.0° |
| H16 | C16 | C17 | C18 | 1.9° | 0.2° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.8° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.2° |
| C18 | C19 | C20 | H20 | 179.3° | 179.7° |
| H18 | C18 | C19 | C20 | 179.7° | 179.3° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| H19 | C19 | C20 | H20 | 0.7° | 0.5° |
