QIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C1 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.73Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 1.01Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.6° | 119.5° |
| C7 | C8 | C9 | 120.6° | 121.1° |
| C8 | C7 | H4 | 119.7° | 120.2° |
| C7 | C8 | H5 | 119.7° | 119.5° |
| C7 | C6 | C5 | 123.3° | 121.9° |
| C7 | C6 | C11 | 119.1° | 119.3° |
| C6 | C7 | H4 | 119.7° | 120.3° |
| C8 | C9 | C10 | 120.7° | 120.9° |
| C9 | C8 | H5 | 119.7° | 119.4° |
| C8 | C9 | H16 | 119.7° | 119.5° |
| C6 | C5 | N2 | 124.3° | 120.2° |
| C5 | C6 | C11 | 117.6° | 118.7° |
| C6 | C5 | H3 | 117.9° | 119.9° |
| C5 | N2 | C4 | 117.6° | 122.9° |
| N2 | C5 | H3 | 117.9° | 119.9° |
| C6 | C11 | C10 | 118.1° | 119.6° |
| C6 | C11 | C3 | 118.0° | 118.2° |
| N2 | C4 | C3 | 124.9° | 121.6° |
| N2 | C4 | H2 | 117.5° | 119.2° |
| C9 | C10 | C11 | 121.0° | 119.5° |
| C9 | C10 | H6 | 119.5° | 120.2° |
| C10 | C9 | H16 | 119.7° | 119.5° |
| C10 | C11 | C3 | 123.9° | 122.1° |
| C11 | C10 | H6 | 119.5° | 120.3° |
| C11 | C3 | C4 | 117.6° | 118.4° |
| C11 | C3 | N1 | 118.3° | 120.8° |
| C4 | C3 | N1 | 123.6° | 120.7° |
| C3 | C4 | H2 | 117.5° | 119.3° |
| C3 | N1 | C2 | 127.0° | 120.0° |
| C3 | N1 | H1 | 116.5° | 119.9° |
| N1 | C2 | C1 | 114.7° | 120.0° |
| N1 | C2 | O | 124.0° | 120.0° |
| C2 | N1 | H1 | 116.5° | 120.0° |
| C | N | C1 | 110.1° | 111.0° |
| C | N | H11 | 109.3° | 111.0° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C1 | C2 | 118.1° | 109.5° |
| N | C1 | C12 | 112.6° | 109.4° |
| N | C1 | H10 | 104.8° | 109.5° |
| C1 | N | H11 | 109.3° | 111.0° |
| C1 | C2 | O | 121.2° | 120.0° |
| C2 | C1 | C12 | 111.3° | 109.5° |
| C2 | C1 | H10 | 104.1° | 109.5° |
| C1 | C12 | C17 | 120.5° | 120.0° |
| C1 | C12 | C13 | 120.5° | 120.0° |
| C12 | C1 | H10 | 104.4° | 109.5° |
| C17 | C12 | C13 | 118.9° | 120.0° |
| C12 | C17 | C16 | 120.2° | 120.0° |
| C12 | C17 | H8 | 119.9° | 120.0° |
| C12 | C13 | C14 | 121.0° | 120.1° |
| C12 | C13 | H7 | 119.5° | 120.0° |
| C17 | C16 | CL1 | 119.4° | 120.0° |
| C17 | C16 | C15 | 120.1° | 119.9° |
| C16 | C17 | H8 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C14 | C13 | H7 | 119.5° | 119.9° |
| C13 | C14 | H9 | 120.1° | 120.0° |
| CL1 | C16 | C15 | 120.5° | 120.1° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | CL | 120.9° | 120.0° |
| C14 | C15 | CL | 119.1° | 120.0° |
| C15 | C14 | H9 | 120.1° | 120.0° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.7° | 180.0° |
| C8 | C7 | C6 | C11 | 0.1° | 0.8° |
| C7 | C8 | C9 | C10 | 0.1° | 1.3° |
| C7 | C8 | C9 | H16 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | C11 | 179.6° | 179.3° |
| C7 | C6 | C5 | N2 | 179.1° | 180.0° |
| C7 | C6 | C11 | C10 | 0.0° | 0.2° |
| C7 | C6 | C11 | C3 | 179.5° | 179.7° |
| C7 | C6 | C5 | H3 | 0.9° | 0.7° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C8 | C9 | C10 | H16 | 180.0° | 178.8° |
| C8 | C9 | C10 | C11 | 0.1° | 1.8° |
| C9 | C8 | C7 | H4 | 179.9° | 179.9° |
| C8 | C9 | C10 | H6 | 179.9° | 179.3° |
| C6 | C5 | N2 | H3 | 180.0° | 179.3° |
| C6 | C5 | N2 | C4 | 0.8° | 0.5° |
| C5 | C6 | C11 | C10 | 179.7° | 179.5° |
| C5 | C6 | C11 | C3 | 0.9° | 0.4° |
| C5 | C6 | C7 | H4 | 0.3° | 0.0° |
| N2 | C5 | C6 | C11 | 0.6° | 0.7° |
| C5 | N2 | C4 | C3 | 0.5° | 0.0° |
| C5 | N2 | C4 | H2 | 179.5° | 179.7° |
| C6 | C11 | C10 | C9 | 0.1° | 1.0° |
| C6 | C11 | C10 | C3 | 179.4° | 179.9° |
| C6 | C11 | C3 | C4 | 2.0° | 0.1° |
| C6 | C11 | C3 | N1 | 170.2° | 179.9° |
| C11 | C6 | C5 | H3 | 179.4° | 180.0° |
| C11 | C6 | C7 | H4 | 179.9° | 179.2° |
| C6 | C11 | C10 | H6 | 179.9° | 179.9° |
| N2 | C4 | C3 | C11 | 1.9° | 0.3° |
| N2 | C4 | C3 | H2 | 180.0° | 179.7° |
| N2 | C4 | C3 | N1 | 169.9° | 179.8° |
| C4 | N2 | C5 | H3 | 179.2° | 179.8° |
| C9 | C10 | C11 | H6 | 180.0° | 178.9° |
| C9 | C10 | C11 | C3 | 179.3° | 179.0° |
| C10 | C9 | C8 | H5 | 179.9° | 178.7° |
| C10 | C11 | C3 | C4 | 178.6° | 180.0° |
| C10 | C11 | C3 | N1 | 9.2° | 0.1° |
| C11 | C10 | C9 | H16 | 179.9° | 179.5° |
| C11 | C3 | C4 | N1 | 171.8° | 179.9° |
| C11 | C3 | N1 | C2 | 85.1° | 155.2° |
| C11 | C3 | N1 | H1 | 94.9° | 24.5° |
| C11 | C3 | C4 | H2 | 178.1° | 180.0° |
| C3 | C11 | C10 | H6 | 0.6° | 0.1° |
| C4 | C3 | N1 | C2 | 86.6° | 24.6° |
| C4 | C3 | N1 | H1 | 93.4° | 155.6° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 171.3° | 174.5° |
| C3 | N1 | C2 | O | 4.9° | 5.5° |
| N1 | C3 | C4 | H2 | 10.1° | 0.1° |
| N1 | C2 | C1 | N | 21.5° | 164.8° |
| N1 | C2 | C1 | O | 176.4° | 180.0° |
| N1 | C2 | C1 | C12 | 154.0° | 75.2° |
| N1 | C2 | C1 | H10 | 94.1° | 44.8° |
| C | N | C1 | H11 | 120.1° | 123.9° |
| C | N | C1 | C2 | 127.2° | 89.8° |
| C | N | C1 | C12 | 100.9° | 150.2° |
| C | N | C1 | H10 | 11.9° | 30.2° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.1° |
| N | C1 | C2 | C12 | 132.5° | 120.0° |
| N | C1 | C2 | H10 | 115.7° | 120.0° |
| N | C1 | C2 | O | 162.1° | 15.2° |
| N | C1 | C12 | H10 | 113.1° | 120.0° |
| N | C1 | C12 | C17 | 50.7° | 135.0° |
| N | C1 | C12 | C13 | 130.7° | 45.1° |
| C1 | N | C | H13 | 180.0° | 175.0° |
| C1 | N | C | H14 | 60.0° | 55.0° |
| C1 | N | C | H15 | 60.0° | 65.0° |
| C2 | C1 | C12 | H10 | 111.7° | 120.0° |
| C2 | C1 | C12 | C17 | 84.4° | 105.0° |
| C2 | C1 | C12 | C13 | 94.1° | 74.9° |
| C1 | C2 | N1 | H1 | 8.7° | 5.8° |
| C2 | C1 | N | H11 | 112.7° | 146.3° |
| O | C2 | C1 | C12 | 29.6° | 104.8° |
| O | C2 | N1 | H1 | 175.1° | 174.2° |
| O | C2 | C1 | H10 | 82.2° | 135.2° |
| C1 | C12 | C17 | C13 | 178.6° | 179.9° |
| C1 | C12 | C17 | C16 | 178.1° | 179.5° |
| C1 | C12 | C13 | C14 | 177.6° | 179.9° |
| C1 | C12 | C13 | H7 | 2.4° | 0.2° |
| C1 | C12 | C17 | H8 | 1.9° | 0.4° |
| C12 | C1 | N | H11 | 19.2° | 26.3° |
| C12 | C17 | C16 | H8 | 180.0° | 179.1° |
| C17 | C12 | C13 | C14 | 1.0° | 0.0° |
| C12 | C17 | C16 | CL1 | 179.5° | 179.1° |
| C12 | C17 | C16 | C15 | 0.5° | 0.8° |
| C17 | C12 | C13 | H7 | 179.0° | 179.7° |
| C17 | C12 | C1 | H10 | 163.9° | 15.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C17 | H8 | 179.5° | 179.7° |
| C12 | C13 | C14 | H9 | 179.6° | 179.8° |
| C13 | C12 | C1 | H10 | 17.6° | 165.1° |
| C17 | C16 | CL1 | C15 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.5° |
| C17 | C16 | C15 | CL | 176.8° | 179.5° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL | 177.3° | 179.9° |
| CL1 | C16 | C15 | C14 | 179.0° | 179.4° |
| CL1 | C16 | C15 | CL | 3.1° | 0.5° |
| CL1 | C16 | C17 | H8 | 0.4° | 0.0° |
| C16 | C15 | C14 | CL | 178.0° | 180.0° |
| C15 | C16 | C17 | H8 | 179.5° | 180.0° |
| C16 | C15 | C14 | H9 | 179.4° | 180.0° |
| C15 | C14 | C13 | H7 | 179.6° | 180.0° |
| CL | C15 | C14 | H9 | 2.7° | 0.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H5 | C8 | C9 | H16 | 0.1° | 0.1° |
| H6 | C10 | C9 | H16 | 0.1° | 0.6° |
| H7 | C13 | C14 | H9 | 0.4° | 0.1° |
| H10 | C1 | N | H11 | 132.0° | 93.7° |
| H11 | N | C | H13 | 59.9° | 51.1° |
| H11 | N | C | H14 | 60.1° | 68.9° |
| H11 | N | C | H15 | 179.9° | 171.1° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
