JDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.44Å | |
| N2 | C3 | sing | 1.39Å | 1.41Å | |
| N2 | C14 | sing | 1.47Å | 1.44Å | |
| N15 | C3 | doub | 1.30Å | 1.39Å | |
| C3 | N4 | sing | 1.38Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.49Å | |
| N4 | C5 | sing | 1.41Å | 1.35Å | |
| N4 | C8 | sing | 1.45Å | 1.42Å | |
| C13 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.55Å | 1.50Å | |
| C12 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.44Å | |
| C6 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | F11 | sing | 1.35Å | 1.33Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N15 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 123.0° | 119.9° |
| C1 | N2 | C14 | 113.5° | 119.9° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| N2 | C1 | H9 | 109.5° | 109.5° |
| N2 | C1 | H10 | 109.5° | 109.5° |
| C3 | N2 | C14 | 121.3° | 120.2° |
| N2 | C3 | N15 | 124.8° | 122.6° |
| N2 | C3 | N4 | 118.7° | 114.8° |
| N2 | C14 | C13 | 111.5° | 109.4° |
| N2 | C14 | H5 | 109.0° | 109.5° |
| N2 | C14 | H6 | 109.0° | 109.5° |
| N15 | C3 | N4 | 116.5° | 122.6° |
| C3 | N15 | H12 | 112.0° | 120.0° |
| C3 | N4 | C5 | 118.9° | 118.4° |
| C3 | N4 | C8 | 128.3° | 132.3° |
| C14 | C13 | C5 | 117.8° | 116.3° |
| C14 | C13 | C12 | 124.2° | 124.6° |
| C13 | C14 | H5 | 109.0° | 109.5° |
| C13 | C14 | H6 | 109.0° | 109.5° |
| C5 | N4 | C8 | 109.8° | 109.2° |
| N4 | C5 | C13 | 125.3° | 125.0° |
| N4 | C5 | C6 | 109.8° | 112.9° |
| N4 | C8 | C7 | 105.6° | 105.4° |
| N4 | C8 | H7 | 110.4° | 110.3° |
| N4 | C8 | H15 | 110.4° | 110.3° |
| C5 | C13 | C12 | 118.0° | 119.1° |
| C13 | C5 | C6 | 124.9° | 122.1° |
| C13 | C12 | C10 | 116.8° | 119.3° |
| C13 | C12 | H2 | 121.6° | 120.4° |
| C5 | C6 | C7 | 112.1° | 107.7° |
| C5 | C6 | C9 | 118.5° | 118.6° |
| C8 | C7 | C6 | 101.9° | 104.8° |
| C8 | C7 | H4 | 111.3° | 110.4° |
| C7 | C8 | H7 | 110.4° | 110.3° |
| C8 | C7 | H3 | 111.4° | 110.5° |
| C7 | C8 | H15 | 110.4° | 110.3° |
| C12 | C10 | C9 | 123.6° | 121.1° |
| C12 | C10 | F11 | 119.7° | 119.5° |
| C10 | C12 | H2 | 121.6° | 120.3° |
| C7 | C6 | C9 | 129.5° | 133.7° |
| C6 | C7 | H4 | 111.4° | 110.4° |
| C6 | C7 | H3 | 111.3° | 110.4° |
| C6 | C9 | C10 | 118.1° | 119.8° |
| C6 | C9 | H1 | 120.9° | 120.1° |
| C9 | C10 | F11 | 116.7° | 119.5° |
| C10 | C9 | H1 | 120.9° | 120.1° |
| H4 | C7 | H3 | 109.5° | 110.3° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C8 | H15 | 109.5° | 110.3° |
| H8 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C14 | 161.9° | 179.9° |
| C1 | N2 | C3 | N15 | 3.3° | 44.7° |
| C1 | N2 | C3 | N4 | 177.8° | 135.2° |
| C1 | N2 | C14 | C13 | 166.6° | 134.2° |
| C1 | N2 | C14 | H5 | 46.2° | 105.8° |
| C1 | N2 | C14 | H6 | 73.2° | 14.2° |
| N2 | C1 | H8 | H9 | 120.0° | 120.1° |
| N2 | C1 | H8 | H10 | 120.0° | 120.0° |
| N2 | C1 | H9 | H10 | 120.0° | 120.1° |
| N2 | C3 | N15 | N4 | 178.9° | 180.0° |
| C3 | N2 | C14 | C13 | 29.9° | 45.9° |
| N2 | C3 | N4 | C5 | 1.8° | 19.1° |
| N2 | C3 | N4 | C8 | 159.6° | 160.6° |
| C3 | N2 | C14 | H5 | 150.2° | 74.1° |
| C3 | N2 | C14 | H6 | 90.4° | 165.8° |
| C3 | N2 | C1 | H8 | 180.0° | 0.0° |
| C3 | N2 | C1 | H9 | 60.0° | 120.0° |
| C3 | N2 | C1 | H10 | 60.0° | 120.0° |
| N2 | C3 | N15 | H12 | 178.9° | 180.0° |
| C14 | N2 | C3 | N15 | 158.6° | 135.2° |
| C14 | N2 | C3 | N4 | 20.2° | 44.8° |
| N2 | C14 | C13 | H5 | 120.3° | 120.0° |
| N2 | C14 | C13 | H6 | 120.3° | 120.0° |
| N2 | C14 | C13 | C5 | 19.7° | 23.0° |
| N2 | C14 | C13 | C12 | 159.9° | 158.0° |
| N2 | C14 | H5 | H6 | 119.1° | 120.1° |
| C14 | N2 | C1 | H8 | 16.8° | 180.0° |
| C14 | N2 | C1 | H9 | 136.8° | 60.0° |
| C14 | N2 | C1 | H10 | 103.2° | 60.0° |
| N15 | C3 | N4 | C5 | 179.2° | 160.9° |
| N15 | C3 | N4 | C8 | 21.4° | 19.3° |
| C3 | N4 | C5 | C8 | 161.7° | 179.8° |
| C3 | N4 | C5 | C13 | 11.9° | 0.8° |
| C3 | N4 | C5 | C6 | 168.3° | 178.4° |
| C3 | N4 | C8 | C7 | 169.4° | 178.8° |
| C3 | N4 | C8 | H7 | 71.2° | 59.9° |
| N4 | C3 | N15 | H12 | 0.0° | 0.0° |
| C3 | N4 | C8 | H15 | 50.0° | 62.1° |
| C14 | C13 | C5 | N4 | 0.1° | 2.4° |
| C14 | C13 | C5 | C12 | 179.6° | 179.0° |
| C14 | C13 | C5 | C6 | 179.8° | 178.5° |
| C14 | C13 | C12 | C10 | 179.8° | 178.7° |
| C14 | C13 | C12 | H2 | 0.2° | 1.3° |
| C13 | C14 | H5 | H6 | 119.1° | 120.0° |
| N4 | C5 | C13 | C6 | 179.8° | 179.1° |
| N4 | C5 | C13 | C12 | 179.6° | 178.6° |
| C5 | N4 | C8 | C7 | 9.9° | 0.9° |
| N4 | C5 | C6 | C7 | 0.2° | 1.2° |
| N4 | C5 | C6 | C9 | 179.9° | 178.6° |
| C5 | N4 | C8 | H7 | 129.3° | 119.9° |
| C5 | N4 | C8 | H15 | 109.4° | 118.1° |
| C8 | N4 | C5 | C13 | 173.6° | 179.4° |
| C8 | N4 | C5 | C6 | 6.6° | 1.4° |
| N4 | C8 | C7 | H7 | 119.4° | 118.9° |
| N4 | C8 | C7 | H15 | 119.4° | 119.1° |
| N4 | C8 | C7 | C6 | 9.1° | 0.2° |
| N4 | C8 | C7 | H4 | 109.7° | 118.6° |
| N4 | C8 | H7 | H15 | 121.8° | 122.1° |
| N4 | C8 | C7 | H3 | 127.8° | 119.1° |
| C5 | C13 | C12 | C10 | 0.7° | 0.2° |
| C13 | C5 | C6 | C7 | 180.0° | 179.6° |
| C13 | C5 | C6 | C9 | 0.3° | 0.5° |
| C5 | C13 | C12 | H2 | 179.3° | 179.8° |
| C5 | C13 | C14 | H5 | 140.0° | 97.0° |
| C5 | C13 | C14 | H6 | 100.6° | 143.0° |
| C12 | C13 | C5 | C6 | 0.6° | 0.5° |
| C13 | C12 | C10 | H2 | 180.0° | 180.0° |
| C13 | C12 | C10 | C9 | 0.5° | 0.0° |
| C13 | C12 | C10 | F11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H5 | 39.5° | 82.0° |
| C12 | C13 | C14 | H6 | 79.8° | 38.1° |
| C5 | C6 | C7 | C8 | 5.7° | 0.6° |
| C5 | C6 | C7 | C9 | 179.7° | 179.9° |
| C5 | C6 | C9 | C10 | 0.0° | 0.4° |
| C5 | C6 | C9 | H1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 113.1° | 119.4° |
| C5 | C6 | C7 | H3 | 124.4° | 118.4° |
| C8 | C7 | C6 | H4 | 118.8° | 118.9° |
| C8 | C7 | C6 | H3 | 118.8° | 119.0° |
| C8 | C7 | C6 | C9 | 174.0° | 179.3° |
| C8 | C7 | H4 | H3 | 123.6° | 122.3° |
| C7 | C8 | H7 | H15 | 121.8° | 122.0° |
| C12 | C10 | C9 | C6 | 0.2° | 0.1° |
| C12 | C10 | C9 | F11 | 179.6° | 180.0° |
| C12 | C10 | C9 | H1 | 179.8° | 179.8° |
| C7 | C6 | C9 | C10 | 179.7° | 179.8° |
| C7 | C6 | C9 | H1 | 0.3° | 0.1° |
| C6 | C7 | H4 | H3 | 123.5° | 122.2° |
| C6 | C7 | C8 | H7 | 128.5° | 119.2° |
| C6 | C7 | C8 | H15 | 110.3° | 118.8° |
| C6 | C9 | C10 | H1 | 180.0° | 179.7° |
| C6 | C9 | C10 | F11 | 179.8° | 179.9° |
| C9 | C6 | C7 | H4 | 67.2° | 60.4° |
| C9 | C6 | C7 | H3 | 55.2° | 61.8° |
| C9 | C10 | C12 | H2 | 179.5° | 180.0° |
| F11 | C10 | C9 | H1 | 0.2° | 0.2° |
| F11 | C10 | C12 | H2 | 0.0° | 0.0° |
| H4 | C7 | C8 | H7 | 9.7° | 0.3° |
| H4 | C7 | C8 | H15 | 130.9° | 122.3° |
| H7 | C8 | C7 | H3 | 112.8° | 121.9° |
| H8 | C1 | H9 | H10 | 120.0° | 119.9° |
| H3 | C7 | C8 | H15 | 8.4° | 0.1° |
