JIJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C8 | sing | 1.46Å | 1.47Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.40Å | |
| C2 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.38Å | Aromatic |
| N4 | C11 | sing | 1.48Å | 1.49Å | |
| N4 | C12 | sing | 1.48Å | 1.49Å | |
| N5 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| N6 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| N7 | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C10 | doub | 1.34Å | 1.35Å | Aromatic |
| C11 | C14 | sing | 1.54Å | 1.56Å | |
| C12 | C13 | sing | 1.55Å | 1.55Å | |
| C13 | C14 | sing | 1.55Å | 1.57Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 117.7° | 118.7° |
| C2 | C1 | C8 | 135.1° | 135.1° |
| C1 | C2 | N4 | 117.7° | 120.9° |
| C1 | C2 | N5 | 120.1° | 118.3° |
| C3 | C1 | C8 | 107.2° | 106.2° |
| C1 | C3 | N6 | 117.8° | 118.6° |
| C1 | C3 | N7 | 106.4° | 107.1° |
| C1 | C8 | C10 | 106.5° | 106.8° |
| C1 | C8 | H1 | 126.7° | 126.6° |
| N4 | C2 | N5 | 122.0° | 120.9° |
| C2 | N4 | C11 | 116.3° | 111.0° |
| C2 | N4 | C12 | 115.1° | 111.0° |
| C2 | N5 | C9 | 120.5° | 121.1° |
| N6 | C3 | N7 | 135.8° | 134.3° |
| C3 | N6 | C9 | 122.8° | 120.7° |
| C3 | N7 | C10 | 110.4° | 110.0° |
| C3 | N7 | H5 | 124.8° | 124.9° |
| C11 | N4 | C12 | 111.0° | 105.8° |
| N4 | C11 | C14 | 104.8° | 107.0° |
| N4 | C11 | H7 | 110.6° | 109.9° |
| N4 | C11 | H8 | 110.6° | 109.9° |
| N4 | C12 | C13 | 102.6° | 103.3° |
| N4 | C12 | H9 | 111.1° | 110.7° |
| N4 | C12 | H10 | 111.2° | 110.7° |
| N5 | C9 | N6 | 121.0° | 122.7° |
| N5 | C9 | H6 | 119.4° | 118.7° |
| N6 | C9 | H6 | 119.5° | 118.6° |
| N7 | C10 | C8 | 109.4° | 109.9° |
| N7 | C10 | H2 | 125.3° | 125.1° |
| C10 | N7 | H5 | 124.8° | 125.1° |
| C10 | C8 | H1 | 126.7° | 126.6° |
| C8 | C10 | H2 | 125.3° | 125.1° |
| C11 | C14 | C13 | 106.2° | 105.2° |
| C14 | C11 | H7 | 110.6° | 109.9° |
| C14 | C11 | H8 | 110.6° | 109.9° |
| C11 | C14 | H11 | 110.3° | 110.3° |
| C11 | C14 | H12 | 110.3° | 110.3° |
| C12 | C13 | C14 | 104.8° | 102.9° |
| C12 | C13 | H3 | 110.6° | 110.7° |
| C12 | C13 | H4 | 110.6° | 110.9° |
| C13 | C12 | H9 | 111.2° | 110.7° |
| C13 | C12 | H10 | 111.2° | 110.7° |
| C14 | C13 | H3 | 110.6° | 110.8° |
| C14 | C13 | H4 | 110.7° | 110.7° |
| C13 | C14 | H11 | 110.3° | 110.3° |
| C13 | C14 | H12 | 110.3° | 110.3° |
| H3 | C13 | H4 | 109.4° | 110.6° |
| H7 | C11 | H8 | 109.5° | 110.1° |
| H9 | C12 | H10 | 109.5° | 110.7° |
| H11 | C14 | H12 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C8 | 179.5° | 180.0° |
| C1 | C2 | N4 | N5 | 175.6° | 180.0° |
| C2 | C1 | C3 | N6 | 0.6° | 0.0° |
| C2 | C1 | C3 | N7 | 179.8° | 179.7° |
| C1 | C2 | N4 | C11 | 160.4° | 180.0° |
| C1 | C2 | N4 | C12 | 28.1° | 62.6° |
| C1 | C2 | N5 | C9 | 2.6° | 0.0° |
| C2 | C1 | C8 | C10 | 179.9° | 180.0° |
| C2 | C1 | C8 | H1 | 0.1° | 0.3° |
| C3 | C1 | C2 | N4 | 177.4° | 180.0° |
| C3 | C1 | C2 | N5 | 1.7° | 0.0° |
| C1 | C3 | N6 | N7 | 179.4° | 179.7° |
| C1 | C3 | N6 | C9 | 0.3° | 0.0° |
| C1 | C3 | N7 | C10 | 0.6° | 0.4° |
| C3 | C1 | C8 | C10 | 0.5° | 0.0° |
| C3 | C1 | C8 | H1 | 179.5° | 179.7° |
| C1 | C3 | N7 | H5 | 179.5° | 180.0° |
| C8 | C1 | C2 | N4 | 1.9° | 0.0° |
| C8 | C1 | C2 | N5 | 177.6° | 180.0° |
| C8 | C1 | C3 | N6 | 178.9° | 180.0° |
| C8 | C1 | C3 | N7 | 0.6° | 0.2° |
| C1 | C8 | C10 | N7 | 0.2° | 0.3° |
| C1 | C8 | C10 | H1 | 180.0° | 179.7° |
| C1 | C8 | C10 | H2 | 179.8° | 179.8° |
| C2 | N4 | C11 | C12 | 134.2° | 120.5° |
| N4 | C2 | N5 | C9 | 178.1° | 180.0° |
| C2 | N4 | C11 | C14 | 154.1° | 145.9° |
| C2 | N4 | C12 | C13 | 167.1° | 159.7° |
| C2 | N4 | C11 | H7 | 86.6° | 94.8° |
| C2 | N4 | C11 | H8 | 34.8° | 26.5° |
| C2 | N4 | C12 | H9 | 48.2° | 81.8° |
| C2 | N4 | C12 | H10 | 74.0° | 41.3° |
| N5 | C2 | N4 | C11 | 24.0° | 0.0° |
| N5 | C2 | N4 | C12 | 156.3° | 117.4° |
| C2 | N5 | C9 | N6 | 2.4° | 0.0° |
| C2 | N5 | C9 | H6 | 177.6° | 180.0° |
| C3 | N6 | C9 | N5 | 1.2° | 0.1° |
| N6 | C3 | N7 | C10 | 178.9° | 179.9° |
| N6 | C3 | N7 | H5 | 1.1° | 0.3° |
| C3 | N6 | C9 | H6 | 178.8° | 180.0° |
| N7 | C3 | N6 | C9 | 179.8° | 179.7° |
| C3 | N7 | C10 | H5 | 180.0° | 179.6° |
| C3 | N7 | C10 | C8 | 0.2° | 0.5° |
| C3 | N7 | C10 | H2 | 179.8° | 179.6° |
| N4 | C11 | C14 | H7 | 119.3° | 119.3° |
| N4 | C11 | C14 | H8 | 119.3° | 119.3° |
| C11 | N4 | C12 | C13 | 32.3° | 39.2° |
| N4 | C11 | C14 | C13 | 0.8° | 1.2° |
| N4 | C11 | H7 | H8 | 122.1° | 121.2° |
| C11 | N4 | C12 | H9 | 86.6° | 157.7° |
| C11 | N4 | C12 | H10 | 151.2° | 79.2° |
| N4 | C11 | C14 | H11 | 120.3° | 120.2° |
| N4 | C11 | C14 | H12 | 118.6° | 117.7° |
| C12 | N4 | C11 | C14 | 20.0° | 25.3° |
| N4 | C12 | C13 | H9 | 118.9° | 118.5° |
| N4 | C12 | C13 | H10 | 118.9° | 118.5° |
| N4 | C12 | C13 | C14 | 30.8° | 37.4° |
| N4 | C12 | C13 | H3 | 150.1° | 155.8° |
| N4 | C12 | C13 | H4 | 88.5° | 81.0° |
| C12 | N4 | C11 | H7 | 139.2° | 144.7° |
| C12 | N4 | C11 | H8 | 99.3° | 94.0° |
| N4 | C12 | H9 | H10 | 123.2° | 123.1° |
| N5 | C9 | N6 | H6 | 180.0° | 179.9° |
| N7 | C10 | C8 | H2 | 180.0° | 180.0° |
| N7 | C10 | C8 | H1 | 179.8° | 180.0° |
| C8 | C10 | N7 | H5 | 179.8° | 180.0° |
| C11 | C14 | C13 | C12 | 19.8° | 22.0° |
| C11 | C14 | C13 | H11 | 119.5° | 118.9° |
| C11 | C14 | C13 | H12 | 119.5° | 119.0° |
| C11 | C14 | C13 | H3 | 139.1° | 140.3° |
| C11 | C14 | C13 | H4 | 99.4° | 96.6° |
| C14 | C11 | H7 | H8 | 122.2° | 121.2° |
| C11 | C14 | H11 | H12 | 121.5° | 122.1° |
| C12 | C13 | C14 | H3 | 119.3° | 118.3° |
| C12 | C13 | C14 | H4 | 119.2° | 118.6° |
| C12 | C13 | H3 | H4 | 122.1° | 123.3° |
| C13 | C12 | H9 | H10 | 123.2° | 123.0° |
| C12 | C13 | C14 | H11 | 139.3° | 97.0° |
| C12 | C13 | C14 | H12 | 99.7° | 140.9° |
| C14 | C13 | H3 | H4 | 122.2° | 123.2° |
| C13 | C14 | C11 | H7 | 118.4° | 120.5° |
| C13 | C14 | C11 | H8 | 120.1° | 118.1° |
| C14 | C13 | C12 | H9 | 88.0° | 155.9° |
| C14 | C13 | C12 | H10 | 149.7° | 81.1° |
| C13 | C14 | H11 | H12 | 121.5° | 122.1° |
| H1 | C8 | C10 | H2 | 0.2° | 0.1° |
| H2 | C10 | N7 | H5 | 0.2° | 0.0° |
| H3 | C13 | C12 | H9 | 31.2° | 85.7° |
| H3 | C13 | C12 | H10 | 91.0° | 37.3° |
| H3 | C13 | C14 | H11 | 101.4° | 21.4° |
| H3 | C13 | C14 | H12 | 19.6° | 100.7° |
| H4 | C13 | C12 | H9 | 152.7° | 37.4° |
| H4 | C13 | C12 | H10 | 30.4° | 160.5° |
| H4 | C13 | C14 | H11 | 20.0° | 144.5° |
| H4 | C13 | C14 | H12 | 141.1° | 22.4° |
| H7 | C11 | C14 | H11 | 1.0° | 120.5° |
| H7 | C11 | C14 | H12 | 122.1° | 1.6° |
| H8 | C11 | C14 | H11 | 120.4° | 0.8° |
| H8 | C11 | C14 | H12 | 0.6° | 122.9° |
