QZ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.43Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C5 | sing | 1.35Å | 1.36Å | |
| O | C2 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C15 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| C2 | N | sing | 1.35Å | 1.36Å | |
| N1 | C21 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.74Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C9 | 120.5° | 119.5° |
| C10 | C11 | C12 | 120.6° | 121.1° |
| C11 | C10 | H4 | 119.7° | 120.2° |
| C10 | C11 | H21 | 119.7° | 119.5° |
| C10 | C9 | C8 | 123.1° | 122.0° |
| C10 | C9 | C14 | 119.1° | 119.3° |
| C9 | C10 | H4 | 119.8° | 120.2° |
| C11 | C12 | C13 | 120.7° | 121.0° |
| C11 | C12 | H20 | 119.7° | 119.5° |
| C12 | C11 | H21 | 119.7° | 119.5° |
| C9 | C8 | N3 | 124.2° | 120.2° |
| C8 | C9 | C14 | 117.7° | 118.7° |
| C9 | C8 | H3 | 117.9° | 119.9° |
| C8 | N3 | C7 | 117.6° | 122.9° |
| N3 | C8 | H3 | 117.9° | 119.9° |
| C9 | C14 | C13 | 118.2° | 119.6° |
| C9 | C14 | C6 | 118.0° | 118.2° |
| N3 | C7 | C6 | 125.1° | 121.6° |
| N3 | C7 | H2 | 117.5° | 119.2° |
| C12 | C13 | C14 | 121.0° | 119.6° |
| C12 | C13 | H5 | 119.5° | 120.2° |
| C13 | C12 | H20 | 119.7° | 119.5° |
| C13 | C14 | C6 | 123.8° | 122.2° |
| C14 | C13 | H5 | 119.5° | 120.2° |
| C14 | C6 | C7 | 117.4° | 118.4° |
| C14 | C6 | N2 | 118.9° | 120.7° |
| C7 | C6 | N2 | 123.6° | 120.8° |
| C6 | C7 | H2 | 117.4° | 119.2° |
| C6 | N2 | C5 | 127.7° | 120.0° |
| C6 | N2 | H19 | 116.2° | 120.0° |
| N2 | C5 | C4 | 114.7° | 120.0° |
| N2 | C5 | O1 | 123.2° | 120.0° |
| C5 | N2 | H19 | 116.1° | 120.0° |
| O | C2 | N1 | 122.3° | 120.0° |
| O | C2 | N | 121.8° | 120.0° |
| C4 | C5 | O1 | 122.1° | 120.0° |
| C5 | C4 | C3 | 108.6° | 108.9° |
| C5 | C4 | C15 | 109.8° | 109.2° |
| C5 | C4 | H1 | 109.3° | 109.1° |
| C4 | C3 | N1 | 108.7° | 107.9° |
| C3 | C4 | C15 | 110.3° | 110.9° |
| C3 | C4 | H1 | 109.4° | 109.5° |
| C4 | C3 | H17 | 109.6° | 109.7° |
| C4 | C3 | H18 | 109.6° | 109.8° |
| C3 | N1 | C2 | 120.5° | 121.3° |
| C3 | N1 | C21 | 112.3° | 117.3° |
| N1 | C3 | H17 | 109.7° | 109.8° |
| N1 | C3 | H18 | 109.7° | 109.8° |
| C4 | C15 | C16 | 120.5° | 117.7° |
| C4 | C15 | C20 | 120.1° | 122.8° |
| C15 | C4 | H1 | 109.5° | 109.2° |
| N1 | C2 | N | 116.0° | 120.0° |
| C2 | N1 | C21 | 122.4° | 121.3° |
| C2 | N | C | 122.3° | 120.0° |
| C2 | N | C1 | 121.7° | 120.0° |
| N1 | C21 | C20 | 111.8° | 109.6° |
| N1 | C21 | H6 | 108.9° | 109.4° |
| N1 | C21 | H7 | 108.9° | 109.4° |
| C16 | C15 | C20 | 119.4° | 119.5° |
| C15 | C16 | C17 | 119.7° | 120.6° |
| C15 | C16 | H8 | 120.1° | 119.7° |
| C15 | C20 | C21 | 121.6° | 122.4° |
| C15 | C20 | C19 | 119.2° | 119.9° |
| C16 | C17 | CL | 119.1° | 120.2° |
| C16 | C17 | C18 | 121.7° | 119.8° |
| C17 | C16 | H8 | 120.2° | 119.7° |
| C | N | C1 | 115.9° | 120.0° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.5° | 109.4° |
| N | C1 | H11 | 109.5° | 109.5° |
| N | C1 | H12 | 109.4° | 109.5° |
| N | C1 | H13 | 109.5° | 109.5° |
| C21 | C20 | C19 | 119.0° | 117.7° |
| C20 | C21 | H6 | 108.9° | 109.5° |
| C20 | C21 | H7 | 108.9° | 109.4° |
| C20 | C19 | C18 | 121.1° | 120.5° |
| C20 | C19 | H10 | 119.4° | 119.8° |
| CL | C17 | C18 | 119.2° | 120.1° |
| C17 | C18 | C19 | 118.9° | 119.7° |
| C17 | C18 | H9 | 120.6° | 120.1° |
| C19 | C18 | H9 | 120.5° | 120.1° |
| C18 | C19 | H10 | 119.4° | 119.8° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.4° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H17 | C3 | H18 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C9 | H4 | 180.0° | 179.9° |
| C10 | C11 | C12 | H21 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.7° | 180.0° |
| C11 | C10 | C9 | C14 | 0.3° | 0.1° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C8 | C14 | 179.4° | 180.0° |
| C10 | C9 | C8 | N3 | 179.2° | 180.0° |
| C10 | C9 | C14 | C13 | 0.4° | 0.1° |
| C10 | C9 | C14 | C6 | 178.5° | 180.0° |
| C10 | C9 | C8 | H3 | 0.8° | 0.0° |
| C9 | C10 | C11 | H21 | 179.9° | 180.0° |
| C11 | C12 | C13 | H20 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 180.0° |
| C9 | C8 | N3 | H3 | 180.0° | 180.0° |
| C9 | C8 | N3 | C7 | 0.5° | 0.0° |
| C8 | C9 | C14 | C13 | 179.8° | 180.0° |
| C8 | C9 | C14 | C6 | 0.9° | 0.0° |
| C8 | C9 | C10 | H4 | 0.3° | 0.0° |
| N3 | C8 | C9 | C14 | 0.2° | 0.0° |
| C8 | N3 | C7 | C6 | 0.4° | 0.1° |
| C8 | N3 | C7 | H2 | 179.7° | 179.9° |
| C9 | C14 | C13 | C12 | 0.2° | 0.0° |
| C9 | C14 | C13 | C6 | 178.8° | 179.9° |
| C9 | C14 | C6 | C7 | 1.0° | 0.1° |
| C9 | C14 | C6 | N2 | 174.9° | 180.0° |
| C14 | C9 | C8 | H3 | 179.8° | 180.0° |
| C14 | C9 | C10 | H4 | 179.7° | 180.0° |
| C9 | C14 | C13 | H5 | 179.8° | 180.0° |
| N3 | C7 | C6 | C14 | 0.4° | 0.1° |
| N3 | C7 | C6 | H2 | 180.0° | 179.9° |
| N3 | C7 | C6 | N2 | 175.3° | 180.0° |
| C7 | N3 | C8 | H3 | 179.5° | 179.9° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C6 | 178.6° | 180.0° |
| C13 | C12 | C11 | H21 | 180.0° | 180.0° |
| C13 | C14 | C6 | C7 | 179.8° | 180.0° |
| C13 | C14 | C6 | N2 | 3.9° | 0.1° |
| C14 | C13 | C12 | H20 | 180.0° | 180.0° |
| C14 | C6 | C7 | N2 | 175.6° | 179.9° |
| C14 | C6 | N2 | C5 | 91.9° | 148.9° |
| C14 | C6 | C7 | H2 | 179.6° | 179.9° |
| C6 | C14 | C13 | H5 | 1.4° | 0.0° |
| C14 | C6 | N2 | H19 | 88.1° | 31.1° |
| C7 | C6 | N2 | C5 | 83.6° | 31.0° |
| C7 | C6 | N2 | H19 | 96.4° | 149.0° |
| C6 | N2 | C5 | H19 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 176.9° | 175.2° |
| C6 | N2 | C5 | O1 | 0.5° | 4.8° |
| N2 | C6 | C7 | H2 | 4.7° | 0.1° |
| N2 | C5 | C4 | O1 | 177.4° | 179.9° |
| N2 | C5 | C4 | C3 | 80.0° | 178.8° |
| N2 | C5 | C4 | C15 | 159.4° | 60.0° |
| N2 | C5 | C4 | H1 | 39.3° | 59.3° |
| O | C2 | N1 | C3 | 24.7° | 14.3° |
| O | C2 | N1 | N | 179.3° | 179.9° |
| O | C2 | N1 | C21 | 129.1° | 165.5° |
| O | C2 | N | C | 114.2° | 8.8° |
| O | C2 | N | C1 | 66.0° | 171.2° |
| C5 | C4 | C3 | C15 | 120.3° | 120.2° |
| C5 | C4 | C3 | H1 | 119.2° | 119.3° |
| C5 | C4 | C3 | N1 | 66.7° | 72.7° |
| C5 | C4 | C15 | H1 | 120.0° | 119.3° |
| C5 | C4 | C15 | C16 | 85.2° | 79.7° |
| C5 | C4 | C15 | C20 | 94.4° | 100.2° |
| C5 | C4 | C3 | H17 | 53.2° | 167.7° |
| C5 | C4 | C3 | H18 | 173.4° | 46.9° |
| C4 | C5 | N2 | H19 | 3.1° | 4.8° |
| O1 | C5 | C4 | C3 | 97.4° | 1.2° |
| O1 | C5 | C4 | C15 | 23.2° | 120.0° |
| O1 | C5 | C4 | H1 | 143.3° | 120.7° |
| O1 | C5 | N2 | H19 | 179.5° | 175.3° |
| C4 | C3 | N1 | H17 | 119.9° | 119.6° |
| C4 | C3 | N1 | H18 | 119.9° | 119.6° |
| C3 | C4 | C15 | H1 | 120.4° | 120.7° |
| C4 | C3 | N1 | C2 | 135.7° | 115.5° |
| C4 | C3 | N1 | C21 | 68.1° | 64.3° |
| C3 | C4 | C15 | C16 | 155.2° | 160.3° |
| C3 | C4 | C15 | C20 | 25.2° | 19.8° |
| C4 | C3 | H17 | H18 | 120.3° | 120.8° |
| N1 | C3 | C4 | C15 | 53.7° | 47.5° |
| C3 | N1 | C2 | C21 | 153.7° | 179.8° |
| C3 | N1 | C2 | N | 156.0° | 165.8° |
| C3 | N1 | C21 | C20 | 48.2° | 44.2° |
| N1 | C3 | C4 | H1 | 174.1° | 168.0° |
| C3 | N1 | C21 | H6 | 168.6° | 164.3° |
| C3 | N1 | C21 | H7 | 72.1° | 75.8° |
| N1 | C3 | H17 | H18 | 120.4° | 120.8° |
| C4 | C15 | C16 | C20 | 179.6° | 179.9° |
| C4 | C15 | C16 | C17 | 177.9° | 179.5° |
| C4 | C15 | C20 | C21 | 7.6° | 0.8° |
| C4 | C15 | C20 | C19 | 177.3° | 179.3° |
| C4 | C15 | C16 | H8 | 2.0° | 0.5° |
| C15 | C4 | C3 | H17 | 173.5° | 72.1° |
| C15 | C4 | C3 | H18 | 66.3° | 167.1° |
| N1 | C2 | N | C | 66.5° | 171.1° |
| N1 | C2 | N | C1 | 113.3° | 8.9° |
| C2 | N1 | C21 | C20 | 156.1° | 135.6° |
| C2 | N1 | C21 | H6 | 35.7° | 15.5° |
| C2 | N1 | C21 | H7 | 83.6° | 104.4° |
| C2 | N1 | C3 | H17 | 15.9° | 124.9° |
| C2 | N1 | C3 | H18 | 104.4° | 4.1° |
| N | C2 | N1 | C21 | 50.2° | 14.4° |
| C2 | N | C | C1 | 179.9° | 180.0° |
| C2 | N | C1 | H11 | 180.0° | 92.4° |
| C2 | N | C1 | H12 | 60.0° | 147.6° |
| C2 | N | C1 | H13 | 60.0° | 27.5° |
| C2 | N | C | H14 | 180.0° | 0.0° |
| C2 | N | C | H15 | 60.0° | 120.1° |
| C2 | N | C | H16 | 60.0° | 120.1° |
| N1 | C21 | C20 | C15 | 17.8° | 11.0° |
| N1 | C21 | C20 | H6 | 120.4° | 120.1° |
| N1 | C21 | C20 | H7 | 120.4° | 120.0° |
| N1 | C21 | C20 | C19 | 167.0° | 169.0° |
| N1 | C21 | H6 | H7 | 118.9° | 119.9° |
| C21 | N1 | C3 | H17 | 172.1° | 55.3° |
| C21 | N1 | C3 | H18 | 51.8° | 176.1° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | C20 | C21 | 172.8° | 179.3° |
| C16 | C15 | C20 | C19 | 2.3° | 0.6° |
| C15 | C16 | C17 | CL | 178.1° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C16 | C15 | C4 | H1 | 34.8° | 39.6° |
| C20 | C15 | C16 | C17 | 1.7° | 0.4° |
| C15 | C20 | C21 | C19 | 175.1° | 179.9° |
| C15 | C20 | C19 | C18 | 1.6° | 0.5° |
| C20 | C15 | C4 | H1 | 145.6° | 140.5° |
| C15 | C20 | C21 | H6 | 138.2° | 131.1° |
| C15 | C20 | C21 | H7 | 102.6° | 109.0° |
| C20 | C15 | C16 | H8 | 178.3° | 179.6° |
| C15 | C20 | C19 | H10 | 178.4° | 179.5° |
| C16 | C17 | CL | C18 | 178.4° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.3° |
| C16 | C17 | C18 | H9 | 179.5° | 179.7° |
| C | N | C1 | H11 | 0.1° | 87.6° |
| C | N | C1 | H12 | 120.1° | 32.4° |
| C | N | C1 | H13 | 119.9° | 152.5° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| N | C1 | H11 | H12 | 120.0° | 120.0° |
| N | C1 | H11 | H13 | 120.0° | 120.0° |
| N | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N | C | H14 | 0.1° | 180.0° |
| C1 | N | C | H15 | 119.9° | 59.9° |
| C1 | N | C | H16 | 120.1° | 60.0° |
| C21 | C20 | C19 | C18 | 173.6° | 179.5° |
| C20 | C21 | H6 | H7 | 118.9° | 119.9° |
| C21 | C20 | C19 | H10 | 6.4° | 0.5° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | H6 | 46.7° | 49.0° |
| C19 | C20 | C21 | H7 | 72.6° | 70.9° |
| C20 | C19 | C18 | H9 | 179.8° | 180.0° |
| CL | C17 | C18 | C19 | 178.8° | 179.7° |
| CL | C17 | C16 | H8 | 1.9° | 0.0° |
| CL | C17 | C18 | H9 | 1.2° | 0.3° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | H8 | 179.8° | 180.0° |
| C17 | C18 | C19 | H10 | 179.8° | 180.0° |
| H1 | C4 | C3 | H17 | 66.0° | 48.4° |
| H1 | C4 | C3 | H18 | 54.2° | 72.4° |
| H4 | C10 | C11 | H21 | 0.1° | 0.1° |
| H5 | C13 | C12 | H20 | 0.0° | 0.0° |
| H9 | C18 | C19 | H10 | 0.2° | 0.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
| H20 | C12 | C11 | H21 | 0.1° | 0.1° |
