QDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| C8 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.43Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.48Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.40Å | 1.43Å | |
| N4 | C15 | sing | 1.36Å | 1.35Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.38Å | Aromatic |
| N5 | C17 | doub | 1.31Å | 1.33Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | N6 | sing | 1.47Å | 1.49Å | |
| C19 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C20 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C6 | C5 | 120.8° | 120.9° |
| C6 | C7 | C8 | 121.1° | 120.2° |
| C6 | C7 | H4 | 119.4° | 119.9° |
| C7 | C6 | H19 | 119.6° | 119.6° |
| C6 | C5 | C4 | 118.6° | 120.2° |
| C5 | C6 | H19 | 119.6° | 119.5° |
| C6 | C5 | H20 | 120.7° | 119.9° |
| C7 | C8 | C9 | 119.5° | 120.3° |
| C7 | C8 | C3 | 118.6° | 119.3° |
| C8 | C7 | H4 | 119.5° | 119.9° |
| C5 | C4 | C3 | 121.7° | 119.5° |
| C5 | C4 | N | 130.3° | 133.3° |
| C4 | C5 | H20 | 120.7° | 119.9° |
| C9 | N1 | C10 | 106.7° | 107.3° |
| N1 | C9 | C8 | 124.6° | 125.1° |
| N1 | C9 | N2 | 112.4° | 109.7° |
| C9 | N1 | H17 | 126.7° | 126.3° |
| N1 | C10 | N3 | 127.6° | 133.5° |
| N1 | C10 | C11 | 105.9° | 106.1° |
| C10 | N1 | H17 | 126.7° | 126.4° |
| C9 | C8 | C3 | 121.6° | 120.3° |
| C8 | C9 | N2 | 122.9° | 125.2° |
| C8 | C3 | C4 | 119.2° | 119.8° |
| C8 | C3 | C2 | 134.0° | 134.0° |
| C3 | C4 | N | 107.7° | 107.1° |
| C4 | C3 | C2 | 106.7° | 106.2° |
| C4 | N | C | 126.4° | 125.1° |
| C4 | N | C1 | 108.3° | 109.8° |
| C9 | N2 | C11 | 104.7° | 109.4° |
| C10 | N3 | C14 | 116.7° | 121.7° |
| N3 | C10 | C11 | 126.4° | 120.4° |
| N3 | C14 | C13 | 124.5° | 121.4° |
| N3 | C14 | H6 | 117.8° | 119.3° |
| C10 | C11 | N2 | 110.2° | 107.5° |
| C10 | C11 | C12 | 114.6° | 118.9° |
| C3 | C2 | C1 | 106.8° | 107.0° |
| C3 | C2 | H2 | 126.5° | 126.5° |
| C | N | C1 | 125.1° | 125.1° |
| N | C | H21 | 109.5° | 109.4° |
| N | C | H22 | 109.4° | 109.5° |
| N | C | H23 | 109.5° | 109.4° |
| N | C1 | C2 | 110.4° | 109.9° |
| N | C1 | H1 | 124.8° | 125.0° |
| C14 | C13 | C12 | 118.4° | 119.5° |
| C14 | C13 | H5 | 120.8° | 120.3° |
| C13 | C14 | H6 | 117.7° | 119.3° |
| N2 | C11 | C12 | 135.0° | 133.6° |
| C11 | C12 | C13 | 119.0° | 118.0° |
| C11 | C12 | N4 | 121.3° | 121.0° |
| C2 | C1 | H1 | 124.8° | 125.1° |
| C1 | C2 | H2 | 126.6° | 126.5° |
| C13 | C12 | N4 | 119.4° | 121.0° |
| C12 | C13 | H5 | 120.8° | 120.2° |
| C12 | N4 | C15 | 127.9° | 126.1° |
| C12 | N4 | N5 | 120.2° | 126.1° |
| C15 | N4 | N5 | 111.8° | 107.8° |
| N4 | C15 | C16 | 107.8° | 107.6° |
| N4 | C15 | H7 | 126.1° | 126.2° |
| N4 | N5 | C17 | 104.3° | 108.2° |
| C15 | C16 | C17 | 103.6° | 107.9° |
| C15 | C16 | C18 | 125.3° | 126.0° |
| C16 | C15 | H7 | 126.1° | 126.1° |
| N5 | C17 | C16 | 112.5° | 108.4° |
| N5 | C17 | H16 | 123.7° | 125.8° |
| C17 | C16 | C18 | 130.8° | 126.0° |
| C16 | C17 | H16 | 123.8° | 125.8° |
| C16 | C18 | N6 | 110.3° | 109.5° |
| C16 | C18 | H14 | 109.3° | 109.5° |
| C16 | C18 | H15 | 109.2° | 109.4° |
| C18 | N6 | C19 | 112.4° | 110.9° |
| C18 | N6 | C20 | 110.3° | 111.0° |
| N6 | C18 | H14 | 109.2° | 109.5° |
| N6 | C18 | H15 | 109.3° | 109.5° |
| C19 | N6 | C20 | 109.3° | 111.1° |
| N6 | C19 | H8 | 109.5° | 109.4° |
| N6 | C19 | H9 | 109.5° | 109.5° |
| N6 | C19 | H10 | 109.4° | 109.5° |
| N6 | C20 | H11 | 109.5° | 109.5° |
| N6 | C20 | H12 | 109.5° | 109.5° |
| N6 | C20 | H13 | 109.5° | 109.4° |
| H8 | C19 | H9 | 109.4° | 109.4° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C6 | C5 | H19 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.8° | 0.1° |
| C6 | C7 | C8 | C9 | 176.9° | 179.9° |
| C6 | C7 | C8 | C3 | 3.4° | 0.0° |
| C7 | C6 | C5 | H20 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 2.6° | 0.0° |
| C6 | C5 | C4 | H20 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C4 | N | 173.0° | 179.7° |
| C5 | C6 | C7 | H4 | 177.4° | 180.0° |
| C7 | C8 | C9 | N1 | 4.3° | 0.3° |
| C7 | C8 | C9 | C3 | 173.3° | 180.0° |
| C7 | C8 | C3 | C4 | 2.3° | 0.0° |
| C7 | C8 | C9 | N2 | 174.8° | 180.0° |
| C7 | C8 | C3 | C2 | 176.7° | 180.0° |
| C8 | C7 | C6 | H19 | 177.4° | 180.0° |
| C5 | C4 | C3 | C8 | 0.5° | 0.0° |
| C5 | C4 | C3 | N | 174.1° | 179.7° |
| C5 | C4 | C3 | C2 | 176.3° | 180.0° |
| C5 | C4 | N | C | 8.6° | 0.0° |
| C5 | C4 | N | C1 | 176.5° | 179.9° |
| C4 | C5 | C6 | H19 | 179.3° | 180.0° |
| C9 | N1 | C10 | H17 | 180.0° | 179.9° |
| N1 | C9 | C8 | N2 | 179.1° | 179.7° |
| N1 | C9 | C8 | C3 | 169.0° | 179.7° |
| C9 | N1 | C10 | N3 | 179.4° | 179.8° |
| C9 | N1 | C10 | C11 | 0.1° | 0.2° |
| N1 | C9 | N2 | C11 | 0.6° | 0.3° |
| C10 | N1 | C9 | C8 | 178.8° | 180.0° |
| C10 | N1 | C9 | N2 | 0.5° | 0.3° |
| N1 | C10 | N3 | C11 | 179.2° | 180.0° |
| N1 | C10 | N3 | C14 | 179.4° | 179.9° |
| N1 | C10 | C11 | N2 | 0.2° | 0.0° |
| N1 | C10 | C11 | C12 | 176.3° | 180.0° |
| C9 | C8 | C3 | C4 | 175.7° | 180.0° |
| C9 | C8 | C3 | C2 | 9.9° | 0.0° |
| C8 | C9 | N2 | C11 | 178.6° | 180.0° |
| C9 | C8 | C7 | H4 | 3.1° | 0.0° |
| C8 | C9 | N1 | H17 | 1.2° | 0.1° |
| C8 | C3 | C4 | C2 | 175.8° | 180.0° |
| C8 | C3 | C4 | N | 173.6° | 179.7° |
| C3 | C8 | C9 | N2 | 11.8° | 0.0° |
| C8 | C3 | C2 | C1 | 174.4° | 180.0° |
| C8 | C3 | C2 | H2 | 5.6° | 0.0° |
| C3 | C8 | C7 | H4 | 176.6° | 179.9° |
| C3 | C4 | N | C | 177.9° | 179.7° |
| C3 | C4 | N | C1 | 3.1° | 0.5° |
| C4 | C3 | C2 | C1 | 0.5° | 0.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H20 | 179.7° | 180.0° |
| N | C4 | C3 | C2 | 2.2° | 0.3° |
| C4 | N | C | C1 | 174.0° | 179.8° |
| C4 | N | C1 | C2 | 2.8° | 0.5° |
| C4 | N | C1 | H1 | 177.1° | 179.8° |
| N | C4 | C5 | H20 | 7.1° | 0.4° |
| C4 | N | C | H21 | 180.0° | 90.1° |
| C4 | N | C | H22 | 60.0° | 150.0° |
| C4 | N | C | H23 | 60.0° | 29.9° |
| C9 | N2 | C11 | C10 | 0.5° | 0.1° |
| C9 | N2 | C11 | C12 | 175.5° | 179.8° |
| N2 | C9 | N1 | H17 | 179.5° | 179.8° |
| C10 | N3 | C14 | C13 | 2.2° | 0.0° |
| N3 | C10 | C11 | N2 | 179.1° | 180.0° |
| N3 | C10 | C11 | C12 | 3.0° | 0.0° |
| C10 | N3 | C14 | H6 | 177.8° | 180.0° |
| N3 | C10 | N1 | H17 | 0.5° | 0.1° |
| C14 | N3 | C10 | C11 | 1.4° | 0.0° |
| N3 | C14 | C13 | H6 | 180.0° | 180.0° |
| N3 | C14 | C13 | C12 | 1.8° | 0.0° |
| N3 | C14 | C13 | H5 | 178.2° | 180.0° |
| C10 | C11 | N2 | C12 | 175.0° | 179.9° |
| C10 | C11 | C12 | C13 | 6.8° | 0.0° |
| C10 | C11 | C12 | N4 | 167.6° | 180.0° |
| C11 | C10 | N1 | H17 | 179.9° | 179.9° |
| C3 | C2 | C1 | N | 1.4° | 0.3° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 178.6° | 180.0° |
| C | N | C1 | C2 | 177.8° | 179.7° |
| C | N | C1 | H1 | 2.2° | 0.0° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 119.9° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| N | C1 | C2 | H1 | 180.0° | 179.7° |
| N | C1 | C2 | H2 | 178.6° | 179.8° |
| C1 | N | C | H21 | 6.0° | 90.1° |
| C1 | N | C | H22 | 126.0° | 29.9° |
| C1 | N | C | H23 | 114.0° | 149.9° |
| C14 | C13 | C12 | C11 | 6.3° | 0.0° |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C14 | C13 | C12 | N4 | 168.2° | 179.9° |
| N2 | C11 | C12 | C13 | 178.4° | 180.0° |
| N2 | C11 | C12 | N4 | 7.2° | 0.1° |
| C11 | C12 | C13 | N4 | 174.5° | 179.9° |
| C11 | C12 | N4 | C15 | 6.5° | 180.0° |
| C11 | C12 | N4 | N5 | 172.6° | 0.5° |
| C11 | C12 | C13 | H5 | 173.7° | 179.9° |
| C13 | C12 | N4 | C15 | 179.2° | 0.1° |
| C13 | C12 | N4 | N5 | 1.8° | 179.6° |
| C12 | C13 | C14 | H6 | 178.2° | 180.0° |
| C12 | N4 | C15 | N5 | 179.1° | 179.6° |
| C12 | N4 | C15 | C16 | 179.4° | 180.0° |
| C12 | N4 | N5 | C17 | 179.7° | 180.0° |
| N4 | C12 | C13 | H5 | 11.8° | 0.0° |
| C12 | N4 | C15 | H7 | 0.6° | 0.3° |
| N4 | C15 | C16 | H7 | 180.0° | 179.7° |
| C15 | N4 | N5 | C17 | 1.0° | 0.4° |
| N4 | C15 | C16 | C17 | 0.6° | 0.3° |
| N4 | C15 | C16 | C18 | 174.3° | 179.7° |
| N5 | N4 | C15 | C16 | 0.3° | 0.4° |
| N4 | N5 | C17 | C16 | 1.4° | 0.3° |
| N5 | N4 | C15 | H7 | 179.7° | 179.9° |
| N4 | N5 | C17 | H16 | 178.6° | 179.8° |
| C15 | C16 | C17 | N5 | 1.3° | 0.0° |
| C15 | C16 | C17 | C18 | 174.4° | 180.0° |
| C15 | C16 | C18 | N6 | 94.1° | 90.0° |
| C15 | C16 | C18 | H14 | 145.7° | 30.0° |
| C15 | C16 | C18 | H15 | 26.0° | 150.0° |
| C15 | C16 | C17 | H16 | 178.7° | 180.0° |
| N5 | C17 | C16 | H16 | 180.0° | 180.0° |
| N5 | C17 | C16 | C18 | 173.2° | 180.0° |
| C17 | C16 | C18 | N6 | 79.2° | 90.0° |
| C17 | C16 | C15 | H7 | 179.5° | 179.9° |
| C17 | C16 | C18 | H14 | 40.9° | 150.0° |
| C17 | C16 | C18 | H15 | 160.7° | 30.1° |
| C16 | C18 | N6 | H14 | 120.1° | 120.0° |
| C16 | C18 | N6 | H15 | 120.1° | 120.0° |
| C16 | C18 | N6 | C19 | 63.3° | 170.0° |
| C16 | C18 | N6 | C20 | 174.5° | 66.0° |
| C18 | C16 | C15 | H7 | 5.7° | 0.0° |
| C16 | C18 | H14 | H15 | 119.6° | 120.0° |
| C18 | C16 | C17 | H16 | 6.8° | 0.1° |
| C18 | N6 | C19 | C20 | 122.8° | 123.9° |
| C18 | N6 | C19 | H8 | 180.0° | 180.0° |
| C18 | N6 | C19 | H9 | 60.0° | 60.0° |
| C18 | N6 | C19 | H10 | 60.0° | 60.1° |
| C18 | N6 | C20 | H11 | 180.0° | 64.0° |
| C18 | N6 | C20 | H12 | 60.0° | 56.0° |
| C18 | N6 | C20 | H13 | 60.0° | 176.1° |
| N6 | C18 | H14 | H15 | 119.6° | 120.0° |
| N6 | C19 | H8 | H9 | 120.0° | 120.0° |
| N6 | C19 | H8 | H10 | 120.0° | 120.0° |
| N6 | C19 | H9 | H10 | 120.0° | 120.0° |
| C19 | N6 | C20 | H11 | 56.0° | 60.0° |
| C19 | N6 | C20 | H12 | 176.0° | 180.0° |
| C19 | N6 | C20 | H13 | 64.0° | 60.0° |
| C19 | N6 | C18 | H14 | 176.5° | 70.0° |
| C19 | N6 | C18 | H15 | 56.8° | 50.0° |
| C20 | N6 | C19 | H8 | 57.2° | 56.1° |
| C20 | N6 | C19 | H9 | 62.8° | 176.1° |
| C20 | N6 | C19 | H10 | 177.2° | 63.9° |
| N6 | C20 | H11 | H12 | 120.0° | 120.0° |
| N6 | C20 | H11 | H13 | 120.0° | 119.9° |
| N6 | C20 | H12 | H13 | 120.0° | 120.0° |
| C20 | N6 | C18 | H14 | 54.3° | 54.0° |
| C20 | N6 | C18 | H15 | 65.4° | 174.0° |
| H1 | C1 | C2 | H2 | 1.4° | 0.1° |
| H4 | C7 | C6 | H19 | 2.6° | 0.1° |
| H5 | C13 | C14 | H6 | 1.8° | 0.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H11 | C20 | H12 | H13 | 120.0° | 120.0° |
| H19 | C6 | C5 | H20 | 0.8° | 0.0° |
| H21 | C | H22 | H23 | 120.0° | 120.1° |
