QGC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N5 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.42Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C11 | sing | 1.41Å | 1.44Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C10 | sing | 1.35Å | 1.35Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | O | doub | 1.21Å | 1.23Å | |
| C9 | C20 | sing | 1.51Å | 1.52Å | |
| C7 | N | sing | 1.46Å | 1.47Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.44Å | |
| N | C4 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C | CL | sing | 1.73Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.6° | 119.5° |
| C15 | C16 | C17 | 120.5° | 121.1° |
| C16 | C15 | H10 | 119.7° | 120.3° |
| C15 | C16 | H15 | 119.7° | 119.4° |
| C15 | C14 | C13 | 122.9° | 122.0° |
| C15 | C14 | C19 | 119.2° | 119.3° |
| C14 | C15 | H10 | 119.7° | 120.2° |
| N5 | C13 | C14 | 124.4° | 120.2° |
| C13 | N5 | C12 | 117.5° | 122.9° |
| N5 | C13 | H9 | 117.8° | 119.9° |
| C13 | C14 | C19 | 117.7° | 118.7° |
| C14 | C13 | H9 | 117.8° | 119.9° |
| N5 | C12 | C11 | 125.4° | 121.5° |
| N5 | C12 | H16 | 117.3° | 119.2° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H11 | 119.6° | 119.6° |
| C17 | C16 | H15 | 119.7° | 119.5° |
| C14 | C19 | C11 | 117.9° | 118.2° |
| C14 | C19 | C18 | 117.8° | 119.6° |
| C12 | C11 | C19 | 117.0° | 118.5° |
| C12 | C11 | N4 | 119.1° | 120.7° |
| C11 | C12 | H16 | 117.3° | 119.3° |
| C17 | C18 | C19 | 121.1° | 119.5° |
| C18 | C17 | H11 | 119.6° | 119.4° |
| C17 | C18 | H14 | 119.4° | 120.3° |
| C11 | C19 | C18 | 124.0° | 122.2° |
| C19 | C11 | N4 | 122.1° | 120.8° |
| C19 | C18 | H14 | 119.5° | 120.2° |
| C11 | N4 | C10 | 130.9° | 120.0° |
| C11 | N4 | H13 | 114.6° | 120.0° |
| N4 | C10 | C9 | 114.4° | 120.0° |
| N4 | C10 | O | 123.1° | 120.0° |
| C10 | N4 | H13 | 114.5° | 120.0° |
| C9 | C8 | C7 | 111.4° | 107.9° |
| C8 | C9 | C10 | 111.8° | 109.4° |
| C8 | C9 | C20 | 108.6° | 109.6° |
| C9 | C8 | H7 | 109.0° | 109.7° |
| C9 | C8 | H8 | 109.0° | 109.8° |
| C8 | C9 | H17 | 108.7° | 109.4° |
| C8 | C7 | N | 113.3° | 108.7° |
| C8 | C7 | H5 | 108.5° | 109.6° |
| C8 | C7 | H6 | 108.5° | 109.7° |
| C7 | C8 | H7 | 109.0° | 109.8° |
| C7 | C8 | H8 | 109.0° | 109.8° |
| C9 | C10 | O | 122.2° | 120.0° |
| C10 | C9 | C20 | 109.7° | 109.5° |
| C10 | C9 | H17 | 108.9° | 109.4° |
| C9 | C20 | C21 | 121.2° | 118.1° |
| C9 | C20 | C3 | 119.8° | 122.0° |
| C20 | C9 | H17 | 109.1° | 109.4° |
| C7 | N | C3 | 122.3° | 113.1° |
| C7 | N | C4 | 115.6° | 111.0° |
| N | C7 | H5 | 108.5° | 109.6° |
| N | C7 | H6 | 108.5° | 109.6° |
| C21 | C20 | C3 | 119.0° | 119.9° |
| C20 | C21 | C | 119.5° | 120.5° |
| C20 | C21 | H12 | 120.3° | 119.8° |
| C20 | C3 | N | 119.7° | 123.0° |
| C20 | C3 | C2 | 120.6° | 119.4° |
| C21 | C | CL | 119.0° | 120.1° |
| C21 | C | C1 | 121.7° | 119.8° |
| C | C21 | H12 | 120.3° | 119.7° |
| C3 | N | C4 | 121.3° | 111.0° |
| N | C3 | C2 | 119.5° | 117.7° |
| N | C4 | C5 | 111.8° | 109.5° |
| N | C4 | H2 | 108.9° | 109.5° |
| N | C4 | H3 | 108.9° | 109.5° |
| C3 | C2 | C1 | 119.7° | 120.5° |
| C3 | C2 | H18 | 120.1° | 119.7° |
| C4 | C5 | N1 | 124.9° | 126.4° |
| C4 | C5 | N3 | 126.1° | 126.3° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| C5 | C4 | H3 | 108.9° | 109.4° |
| CL | C | C1 | 119.3° | 120.1° |
| C | C1 | C2 | 119.4° | 119.9° |
| C | C1 | H19 | 120.3° | 120.0° |
| N1 | C5 | N3 | 109.0° | 107.4° |
| C5 | N1 | C6 | 103.0° | 106.0° |
| C5 | N1 | H1 | 128.5° | 127.0° |
| C5 | N3 | N2 | 109.4° | 109.6° |
| N1 | C6 | N2 | 113.8° | 107.3° |
| C6 | N1 | H1 | 128.5° | 127.0° |
| N1 | C6 | H4 | 123.1° | 126.3° |
| N3 | N2 | C6 | 104.8° | 109.7° |
| C1 | C2 | H18 | 120.1° | 119.8° |
| C2 | C1 | H19 | 120.3° | 120.0° |
| N2 | C6 | H4 | 123.1° | 126.4° |
| H2 | C4 | H3 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.6° |
| H7 | C8 | H8 | 109.4° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 174.9° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C19 | 0.5° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H11 | 179.9° | 180.0° |
| C15 | C14 | C13 | N5 | 173.2° | 180.0° |
| C15 | C14 | C13 | C19 | 175.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C11 | 174.5° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.0° |
| C15 | C14 | C13 | H9 | 6.8° | 0.3° |
| C14 | C15 | C16 | H15 | 179.6° | 180.0° |
| N5 | C13 | C14 | H9 | 180.0° | 179.7° |
| N5 | C13 | C14 | C19 | 2.3° | 0.1° |
| C13 | N5 | C12 | C11 | 2.4° | 0.1° |
| C13 | N5 | C12 | H16 | 177.6° | 180.0° |
| C14 | C13 | N5 | C12 | 0.6° | 0.1° |
| C13 | C14 | C19 | C11 | 1.1° | 0.0° |
| C13 | C14 | C19 | C18 | 175.4° | 180.0° |
| C13 | C14 | C15 | H10 | 5.1° | 0.0° |
| N5 | C12 | C11 | H16 | 180.0° | 180.0° |
| N5 | C12 | C11 | C19 | 3.4° | 0.0° |
| N5 | C12 | C11 | N4 | 161.4° | 180.0° |
| C12 | N5 | C13 | H9 | 179.4° | 179.8° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C15 | H10 | 179.6° | 179.9° |
| C16 | C17 | C18 | H14 | 179.8° | 180.0° |
| C14 | C19 | C11 | C12 | 1.4° | 0.0° |
| C14 | C19 | C18 | C17 | 0.0° | 0.0° |
| C14 | C19 | C11 | C18 | 173.9° | 180.0° |
| C14 | C19 | C11 | N4 | 162.9° | 180.0° |
| C19 | C14 | C13 | H9 | 177.7° | 179.7° |
| C19 | C14 | C15 | H10 | 179.5° | 179.9° |
| C14 | C19 | C18 | H14 | 179.9° | 180.0° |
| C12 | C11 | C19 | N4 | 164.3° | 180.0° |
| C12 | C11 | C19 | C18 | 172.4° | 180.0° |
| C12 | C11 | N4 | C10 | 129.6° | 24.5° |
| C12 | C11 | N4 | H13 | 50.4° | 155.6° |
| C17 | C18 | C19 | C11 | 173.8° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C18 | C17 | C16 | H15 | 179.9° | 179.9° |
| C19 | C11 | N4 | C10 | 34.4° | 155.5° |
| C19 | C11 | N4 | H13 | 145.6° | 24.4° |
| C11 | C19 | C18 | H14 | 6.2° | 0.0° |
| C19 | C11 | C12 | H16 | 176.6° | 180.0° |
| C18 | C19 | C11 | N4 | 23.2° | 0.0° |
| C19 | C18 | C17 | H11 | 179.8° | 180.0° |
| C11 | N4 | C10 | H13 | 180.0° | 180.0° |
| C11 | N4 | C10 | C9 | 157.8° | 174.8° |
| C11 | N4 | C10 | O | 28.3° | 5.2° |
| N4 | C11 | C12 | H16 | 18.6° | 0.0° |
| N4 | C10 | C9 | C8 | 101.5° | 180.0° |
| N4 | C10 | C9 | O | 173.9° | 180.0° |
| N4 | C10 | C9 | C20 | 138.0° | 59.8° |
| N4 | C10 | C9 | H17 | 18.6° | 60.1° |
| C9 | C8 | C7 | H7 | 120.3° | 119.6° |
| C9 | C8 | C7 | H8 | 120.3° | 119.6° |
| C8 | C9 | C10 | C20 | 120.5° | 120.2° |
| C8 | C9 | C10 | H17 | 120.2° | 119.9° |
| C8 | C9 | C10 | O | 84.6° | 0.0° |
| C8 | C9 | C20 | H17 | 118.4° | 120.0° |
| C9 | C8 | C7 | N | 44.3° | 68.2° |
| C8 | C9 | C20 | C21 | 140.4° | 164.4° |
| C8 | C9 | C20 | C3 | 40.6° | 16.1° |
| C9 | C8 | C7 | H5 | 76.3° | 51.6° |
| C9 | C8 | C7 | H6 | 164.9° | 172.0° |
| C9 | C8 | H7 | H8 | 119.1° | 120.7° |
| C7 | C8 | C9 | C10 | 64.0° | 72.7° |
| C7 | C8 | C9 | C20 | 57.1° | 47.4° |
| C8 | C7 | N | H5 | 120.6° | 119.8° |
| C8 | C7 | N | H6 | 120.6° | 119.9° |
| C8 | C7 | N | C3 | 12.4° | 53.4° |
| C8 | C7 | N | C4 | 177.7° | 178.9° |
| C8 | C7 | H5 | H6 | 118.2° | 120.5° |
| C7 | C8 | H7 | H8 | 119.1° | 120.8° |
| C7 | C8 | C9 | H17 | 175.7° | 167.4° |
| C10 | C9 | C20 | H17 | 119.3° | 119.9° |
| C10 | C9 | C20 | C21 | 97.3° | 75.6° |
| C10 | C9 | C20 | C3 | 81.8° | 104.0° |
| C10 | C9 | C8 | H7 | 56.3° | 167.7° |
| C10 | C9 | C8 | H8 | 175.7° | 47.0° |
| C9 | C10 | N4 | H13 | 22.2° | 5.3° |
| O | C10 | C9 | C20 | 35.9° | 120.2° |
| O | C10 | N4 | H13 | 151.7° | 174.8° |
| O | C10 | C9 | H17 | 155.3° | 119.9° |
| C9 | C20 | C21 | C3 | 179.1° | 179.5° |
| C9 | C20 | C21 | C | 177.5° | 179.4° |
| C9 | C20 | C3 | N | 9.4° | 1.4° |
| C9 | C20 | C3 | C2 | 175.8° | 179.2° |
| C20 | C9 | C8 | H7 | 177.4° | 72.2° |
| C20 | C9 | C8 | H8 | 63.2° | 167.1° |
| C9 | C20 | C21 | H12 | 2.5° | 0.8° |
| C7 | N | C3 | C20 | 6.0° | 20.6° |
| C7 | N | C3 | C4 | 169.3° | 125.5° |
| C7 | N | C3 | C2 | 168.8° | 160.0° |
| C7 | N | C4 | C5 | 94.1° | 74.3° |
| C7 | N | C4 | H2 | 145.5° | 45.8° |
| C7 | N | C4 | H3 | 26.3° | 165.8° |
| N | C7 | H5 | H6 | 118.3° | 120.3° |
| N | C7 | C8 | H7 | 164.6° | 51.4° |
| N | C7 | C8 | H8 | 76.0° | 172.2° |
| C20 | C21 | C | H12 | 180.0° | 179.9° |
| C21 | C20 | C3 | N | 171.5° | 179.1° |
| C21 | C20 | C3 | C2 | 3.3° | 0.3° |
| C20 | C21 | C | CL | 179.2° | 179.9° |
| C20 | C21 | C | C1 | 0.9° | 0.1° |
| C21 | C20 | C9 | H17 | 22.0° | 44.4° |
| C3 | C20 | C21 | C | 1.6° | 0.2° |
| C20 | C3 | N | C2 | 174.8° | 179.4° |
| C20 | C3 | N | C4 | 163.3° | 146.1° |
| C20 | C3 | C2 | C1 | 2.5° | 0.2° |
| C3 | C20 | C21 | H12 | 178.4° | 179.7° |
| C3 | C20 | C9 | H17 | 158.9° | 136.1° |
| C20 | C3 | C2 | H18 | 177.5° | 179.7° |
| C21 | C | CL | C1 | 179.9° | 180.0° |
| C21 | C | C1 | C2 | 1.7° | 0.1° |
| C21 | C | C1 | H19 | 178.3° | 179.8° |
| C3 | N | C4 | C5 | 95.9° | 159.1° |
| N | C3 | C2 | C1 | 172.3° | 179.2° |
| C3 | N | C4 | H2 | 24.5° | 80.9° |
| C3 | N | C4 | H3 | 143.7° | 39.1° |
| C3 | N | C7 | H5 | 108.1° | 66.3° |
| C3 | N | C7 | H6 | 133.0° | 173.3° |
| N | C3 | C2 | H18 | 7.7° | 0.8° |
| C4 | N | C3 | C2 | 21.9° | 34.5° |
| N | C4 | C5 | H2 | 120.4° | 120.1° |
| N | C4 | C5 | H3 | 120.4° | 120.0° |
| N | C4 | C5 | N1 | 142.1° | 94.7° |
| N | C4 | C5 | N3 | 37.6° | 85.2° |
| N | C4 | H2 | H3 | 118.9° | 120.0° |
| C4 | N | C7 | H5 | 61.7° | 59.2° |
| C4 | N | C7 | H6 | 57.2° | 61.2° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | H19 | 180.0° | 179.9° |
| C4 | C5 | N1 | N3 | 179.8° | 179.9° |
| C4 | C5 | N1 | C6 | 179.8° | 180.0° |
| C4 | C5 | N3 | N2 | 179.8° | 179.7° |
| C4 | C5 | N1 | H1 | 0.2° | 0.1° |
| C5 | C4 | H2 | H3 | 118.9° | 119.9° |
| CL | C | C1 | C2 | 178.4° | 179.9° |
| CL | C | C21 | H12 | 0.8° | 0.1° |
| CL | C | C1 | H19 | 1.6° | 0.2° |
| C | C1 | C2 | H19 | 180.0° | 179.9° |
| C1 | C | C21 | H12 | 179.1° | 179.9° |
| C | C1 | C2 | H18 | 180.0° | 180.0° |
| C5 | N1 | C6 | H1 | 180.0° | 179.9° |
| N1 | C5 | N3 | N2 | 0.0° | 0.3° |
| C5 | N1 | C6 | N2 | 0.0° | 0.2° |
| N1 | C5 | C4 | H2 | 97.6° | 145.2° |
| N1 | C5 | C4 | H3 | 21.7° | 25.3° |
| C5 | N1 | C6 | H4 | 180.0° | 179.7° |
| N3 | C5 | N1 | C6 | 0.0° | 0.1° |
| C5 | N3 | N2 | C6 | 0.0° | 0.5° |
| N3 | C5 | N1 | H1 | 180.0° | 179.8° |
| N3 | C5 | C4 | H2 | 82.7° | 34.9° |
| N3 | C5 | C4 | H3 | 158.0° | 154.8° |
| N1 | C6 | N2 | N3 | 0.0° | 0.4° |
| N1 | C6 | N2 | H4 | 180.0° | 179.9° |
| N3 | N2 | C6 | H4 | 180.0° | 179.5° |
| N2 | C6 | N1 | H1 | 180.0° | 179.9° |
| H1 | N1 | C6 | H4 | 0.0° | 0.1° |
| H5 | C7 | C8 | H7 | 44.0° | 171.2° |
| H5 | C7 | C8 | H8 | 163.4° | 68.1° |
| H6 | C7 | C8 | H7 | 74.8° | 68.4° |
| H6 | C7 | C8 | H8 | 44.6° | 52.4° |
| H7 | C8 | C9 | H17 | 63.9° | 47.8° |
| H8 | C8 | C9 | H17 | 55.4° | 72.9° |
| H10 | C15 | C16 | H15 | 0.4° | 0.1° |
| H11 | C17 | C18 | H14 | 0.2° | 0.1° |
| H11 | C17 | C16 | H15 | 0.1° | 0.0° |
| H18 | C2 | C1 | H19 | 0.0° | 0.0° |
