JX9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N4 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.40Å | |
| C2 | N6 | sing | 1.33Å | 1.32Å | Aromatic |
| C3 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | N8 | doub | 1.34Å | 1.33Å | Aromatic |
| N4 | C9 | sing | 1.35Å | 1.32Å | Aromatic |
| N5 | C10 | sing | 1.47Å | 1.48Å | |
| N5 | C11 | sing | 1.47Å | 1.49Å | |
| N6 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C9 | doub | 1.30Å | 1.38Å | Aromatic |
| N8 | C12 | sing | 1.31Å | 1.31Å | Aromatic |
| C10 | C13 | sing | 1.53Å | 1.54Å | |
| C10 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 118.1° | 118.6° |
| C2 | C1 | N4 | 132.9° | 135.2° |
| C1 | C2 | N5 | 121.4° | 120.7° |
| C1 | C2 | N6 | 117.0° | 118.5° |
| C3 | C1 | N4 | 109.0° | 106.1° |
| C1 | C3 | N7 | 105.4° | 106.8° |
| C1 | C3 | N8 | 120.5° | 118.7° |
| C1 | N4 | C9 | 106.9° | 107.1° |
| C1 | N4 | H8 | 126.5° | 126.4° |
| N5 | C2 | N6 | 121.6° | 120.8° |
| C2 | N5 | C10 | 110.4° | 111.0° |
| C2 | N5 | C11 | 115.5° | 111.0° |
| C2 | N6 | C12 | 122.7° | 121.1° |
| N7 | C3 | N8 | 134.1° | 134.4° |
| C3 | N7 | C9 | 106.5° | 109.8° |
| C3 | N8 | C12 | 118.4° | 120.5° |
| N4 | C9 | N7 | 112.2° | 110.1° |
| C9 | N4 | H8 | 126.6° | 126.5° |
| N4 | C9 | H10 | 123.9° | 124.9° |
| C10 | N5 | C11 | 116.1° | 111.0° |
| N5 | C10 | C13 | 113.3° | 109.5° |
| N5 | C10 | C14 | 110.7° | 109.4° |
| N5 | C10 | H1 | 108.3° | 109.5° |
| N5 | C11 | H11 | 109.5° | 109.5° |
| N5 | C11 | H12 | 109.5° | 109.5° |
| N5 | C11 | H13 | 109.4° | 109.5° |
| N6 | C12 | N8 | 123.4° | 122.6° |
| N6 | C12 | H14 | 118.3° | 118.7° |
| N7 | C9 | H10 | 123.9° | 124.9° |
| N8 | C12 | H14 | 118.3° | 118.7° |
| C13 | C10 | C14 | 109.3° | 109.5° |
| C10 | C13 | C15 | 107.9° | 109.5° |
| C13 | C10 | H1 | 107.5° | 109.5° |
| C10 | C13 | H2 | 109.9° | 109.5° |
| C10 | C13 | H3 | 109.9° | 109.5° |
| C10 | C14 | C16 | 106.3° | 109.5° |
| C14 | C10 | H1 | 107.5° | 109.4° |
| C10 | C14 | H15 | 110.2° | 109.5° |
| C10 | C14 | H16 | 110.2° | 109.4° |
| C13 | C15 | C17 | 113.8° | 109.4° |
| C15 | C13 | H2 | 109.9° | 109.5° |
| C15 | C13 | H3 | 109.9° | 109.4° |
| C13 | C15 | H4 | 108.4° | 109.4° |
| C13 | C15 | H5 | 108.4° | 109.5° |
| C14 | C16 | C17 | 108.3° | 109.5° |
| C16 | C14 | H15 | 110.2° | 109.5° |
| C16 | C14 | H16 | 110.3° | 109.4° |
| C14 | C16 | H17 | 109.8° | 109.5° |
| C14 | C16 | H18 | 109.7° | 109.5° |
| C15 | C17 | C16 | 110.9° | 109.5° |
| C17 | C15 | H4 | 108.4° | 109.5° |
| C17 | C15 | H5 | 108.4° | 109.5° |
| C15 | C17 | H6 | 109.1° | 109.4° |
| C15 | C17 | H7 | 109.1° | 109.5° |
| C16 | C17 | H6 | 109.1° | 109.5° |
| C16 | C17 | H7 | 109.1° | 109.5° |
| C17 | C16 | H17 | 109.7° | 109.5° |
| C17 | C16 | H18 | 109.8° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.4° | 109.4° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N4 | 179.7° | 179.7° |
| C1 | C2 | N5 | N6 | 177.4° | 179.9° |
| C2 | C1 | C3 | N7 | 179.5° | 180.0° |
| C2 | C1 | C3 | N8 | 0.5° | 0.1° |
| C2 | C1 | N4 | C9 | 179.2° | 179.9° |
| C1 | C2 | N5 | C10 | 161.1° | 172.3° |
| C1 | C2 | N5 | C11 | 26.8° | 63.8° |
| C1 | C2 | N6 | C12 | 0.1° | 0.1° |
| C2 | C1 | N4 | H8 | 0.8° | 0.1° |
| C3 | C1 | C2 | N5 | 178.2° | 180.0° |
| C3 | C1 | C2 | N6 | 0.7° | 0.1° |
| C1 | C3 | N7 | N8 | 179.9° | 179.9° |
| C3 | C1 | N4 | C9 | 0.4° | 0.3° |
| C1 | C3 | N7 | C9 | 0.1° | 0.1° |
| C1 | C3 | N8 | C12 | 0.3° | 0.1° |
| C3 | C1 | N4 | H8 | 179.6° | 179.7° |
| N4 | C1 | C2 | N5 | 2.1° | 0.5° |
| N4 | C1 | C2 | N6 | 179.7° | 179.7° |
| N4 | C1 | C3 | N7 | 0.2° | 0.3° |
| N4 | C1 | C3 | N8 | 179.8° | 179.8° |
| C1 | N4 | C9 | H8 | 180.0° | 180.0° |
| C1 | N4 | C9 | N7 | 0.5° | 0.2° |
| C1 | N4 | C9 | H10 | 179.4° | 180.0° |
| C2 | N5 | C10 | C11 | 134.0° | 123.9° |
| N5 | C2 | N6 | C12 | 177.7° | 179.9° |
| C2 | N5 | C10 | C13 | 106.3° | 72.2° |
| C2 | N5 | C10 | C14 | 130.5° | 167.8° |
| C2 | N5 | C10 | H1 | 12.8° | 47.9° |
| C2 | N5 | C11 | H11 | 180.0° | 60.1° |
| C2 | N5 | C11 | H12 | 60.0° | 179.9° |
| C2 | N5 | C11 | H13 | 60.0° | 60.0° |
| N6 | C2 | N5 | C10 | 21.5° | 7.5° |
| N6 | C2 | N5 | C11 | 155.7° | 116.4° |
| C2 | N6 | C12 | N8 | 0.7° | 0.0° |
| C2 | N6 | C12 | H14 | 179.3° | 179.9° |
| C3 | N7 | C9 | N4 | 0.4° | 0.1° |
| N7 | C3 | N8 | C12 | 179.6° | 180.0° |
| C3 | N7 | C9 | H10 | 179.5° | 179.8° |
| C3 | N8 | C12 | N6 | 0.9° | 0.0° |
| N8 | C3 | N7 | C9 | 179.9° | 180.0° |
| C3 | N8 | C12 | H14 | 179.1° | 179.9° |
| N4 | C9 | N7 | H10 | 180.0° | 179.7° |
| N5 | C10 | C13 | C14 | 123.9° | 120.0° |
| N5 | C10 | C13 | H1 | 119.6° | 120.0° |
| N5 | C10 | C14 | H1 | 118.1° | 120.0° |
| N5 | C10 | C13 | C15 | 175.1° | 180.0° |
| N5 | C10 | C14 | C16 | 164.9° | 180.0° |
| N5 | C10 | C13 | H2 | 55.4° | 60.0° |
| N5 | C10 | C13 | H3 | 65.2° | 60.0° |
| C10 | N5 | C11 | H11 | 48.4° | 176.0° |
| C10 | N5 | C11 | H12 | 71.6° | 56.1° |
| C10 | N5 | C11 | H13 | 168.4° | 63.9° |
| N5 | C10 | C14 | H15 | 75.6° | 60.0° |
| N5 | C10 | C14 | H16 | 45.4° | 60.0° |
| C11 | N5 | C10 | C13 | 27.6° | 51.7° |
| C11 | N5 | C10 | C14 | 95.5° | 68.3° |
| C11 | N5 | C10 | H1 | 146.8° | 171.8° |
| N5 | C11 | H11 | H12 | 120.0° | 120.0° |
| N5 | C11 | H11 | H13 | 120.0° | 120.1° |
| N5 | C11 | H12 | H13 | 120.0° | 120.0° |
| N6 | C12 | N8 | H14 | 180.0° | 180.0° |
| N7 | C9 | N4 | H8 | 179.5° | 179.8° |
| C13 | C10 | C14 | H1 | 116.4° | 120.0° |
| C10 | C13 | C15 | H2 | 119.8° | 120.0° |
| C10 | C13 | C15 | H3 | 119.7° | 120.0° |
| C13 | C10 | C14 | C16 | 69.7° | 60.0° |
| C10 | C13 | C15 | C17 | 51.6° | 60.0° |
| C10 | C13 | H2 | H3 | 120.7° | 120.0° |
| C10 | C13 | C15 | H4 | 69.0° | 60.0° |
| C10 | C13 | C15 | H5 | 172.2° | 180.0° |
| C13 | C10 | C14 | H15 | 49.8° | 60.0° |
| C13 | C10 | C14 | H16 | 170.8° | 180.0° |
| C14 | C10 | C13 | C15 | 61.0° | 60.0° |
| C10 | C14 | C16 | H15 | 119.5° | 120.0° |
| C10 | C14 | C16 | H16 | 119.5° | 119.9° |
| C10 | C14 | C16 | C17 | 66.2° | 60.0° |
| C14 | C10 | C13 | H2 | 179.3° | 180.0° |
| C14 | C10 | C13 | H3 | 58.8° | 59.9° |
| C10 | C14 | H15 | H16 | 121.4° | 120.0° |
| C10 | C14 | C16 | H17 | 174.0° | 60.0° |
| C10 | C14 | C16 | H18 | 53.6° | 180.0° |
| C13 | C15 | C17 | H4 | 120.6° | 120.0° |
| C13 | C15 | C17 | H5 | 120.6° | 120.0° |
| C13 | C15 | C17 | C16 | 50.7° | 60.0° |
| C15 | C13 | C10 | H1 | 55.5° | 60.0° |
| C15 | C13 | H2 | H3 | 120.7° | 120.0° |
| C13 | C15 | H4 | H5 | 118.0° | 120.0° |
| C13 | C15 | C17 | H6 | 171.0° | 180.0° |
| C13 | C15 | C17 | H7 | 69.5° | 60.1° |
| C14 | C16 | C17 | C15 | 57.1° | 60.0° |
| C14 | C16 | C17 | H17 | 119.8° | 120.0° |
| C14 | C16 | C17 | H18 | 119.8° | 120.0° |
| C16 | C14 | C10 | H1 | 46.8° | 60.0° |
| C14 | C16 | C17 | H6 | 177.3° | 180.0° |
| C14 | C16 | C17 | H7 | 63.2° | 60.0° |
| C16 | C14 | H15 | H16 | 121.5° | 120.0° |
| C14 | C16 | H17 | H18 | 120.5° | 120.0° |
| C15 | C17 | C16 | H6 | 120.2° | 120.0° |
| C15 | C17 | C16 | H7 | 120.2° | 120.1° |
| C17 | C15 | C13 | H2 | 171.4° | 180.0° |
| C17 | C15 | C13 | H3 | 68.1° | 60.0° |
| C17 | C15 | H4 | H5 | 118.0° | 120.0° |
| C15 | C17 | H6 | H7 | 119.3° | 120.0° |
| C15 | C17 | C16 | H17 | 176.9° | 59.9° |
| C15 | C17 | C16 | H18 | 62.7° | 179.9° |
| C16 | C17 | C15 | H4 | 69.9° | 60.0° |
| C16 | C17 | C15 | H5 | 171.3° | 180.0° |
| C16 | C17 | H6 | H7 | 119.3° | 120.0° |
| C17 | C16 | C14 | H15 | 53.3° | 60.0° |
| C17 | C16 | C14 | H16 | 174.3° | 179.9° |
| C17 | C16 | H17 | H18 | 120.6° | 120.0° |
| H1 | C10 | C13 | H2 | 64.3° | 60.0° |
| H1 | C10 | C13 | H3 | 175.2° | 179.9° |
| H1 | C10 | C14 | H15 | 166.2° | 180.0° |
| H1 | C10 | C14 | H16 | 72.8° | 59.9° |
| H2 | C13 | C15 | H4 | 50.8° | 60.0° |
| H2 | C13 | C15 | H5 | 68.0° | 60.0° |
| H3 | C13 | C15 | H4 | 171.3° | 180.0° |
| H3 | C13 | C15 | H5 | 52.5° | 60.0° |
| H4 | C15 | C17 | H6 | 50.3° | 60.0° |
| H4 | C15 | C17 | H7 | 169.8° | 180.0° |
| H5 | C15 | C17 | H6 | 68.4° | 60.0° |
| H5 | C15 | C17 | H7 | 51.1° | 59.9° |
| H6 | C17 | C16 | H17 | 62.9° | 60.0° |
| H6 | C17 | C16 | H18 | 57.5° | 60.0° |
| H7 | C17 | C16 | H17 | 56.7° | 180.0° |
| H7 | C17 | C16 | H18 | 177.0° | 60.0° |
| H8 | N4 | C9 | H10 | 0.6° | 0.0° |
| H11 | C11 | H12 | H13 | 120.0° | 120.0° |
| H15 | C14 | C16 | H17 | 66.5° | 180.0° |
| H15 | C14 | C16 | H18 | 173.1° | 60.0° |
| H16 | C14 | C16 | H17 | 54.5° | 59.9° |
| H16 | C14 | C16 | H18 | 65.8° | 60.1° |
