JJQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.40Å | 1.39Å | |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N8 | C3 | sing | 1.47Å | 1.46Å | |
| C15 | C11 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.55Å | 1.57Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C4 | sing | 1.54Å | 1.56Å | |
| C3 | N9 | sing | 1.49Å | 1.52Å | |
| C3 | C10 | sing | 1.53Å | 1.52Å | |
| N9 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C4 | sing | 1.55Å | 1.54Å | |
| C11 | C14 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| N9 | H20 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C16 | C13 | 120.7° | 120.2° |
| C16 | C12 | C6 | 118.2° | 120.3° |
| C16 | C12 | H14 | 120.9° | 119.8° |
| C12 | C16 | H18 | 119.6° | 119.9° |
| C16 | C13 | C7 | 120.7° | 119.9° |
| C16 | C13 | H10 | 119.6° | 120.0° |
| C13 | C16 | H18 | 119.7° | 119.9° |
| C12 | C6 | C2 | 121.5° | 119.0° |
| C12 | C6 | N8 | 127.8° | 129.3° |
| C6 | C12 | H14 | 120.9° | 119.9° |
| C13 | C7 | C2 | 119.5° | 120.2° |
| C13 | C7 | H6 | 120.3° | 119.9° |
| C7 | C13 | H10 | 119.7° | 120.1° |
| C2 | C6 | N8 | 110.7° | 111.7° |
| C6 | C2 | C7 | 119.4° | 120.4° |
| C6 | C2 | C1 | 110.0° | 108.6° |
| C6 | N8 | C3 | 108.6° | 110.3° |
| C6 | N8 | H19 | 109.7° | 124.9° |
| C7 | C2 | C1 | 130.5° | 131.0° |
| C2 | C7 | H6 | 120.2° | 119.9° |
| C2 | C1 | C3 | 101.2° | 104.5° |
| C2 | C1 | C5 | 110.7° | 112.7° |
| C2 | C1 | C4 | 112.6° | 109.5° |
| N8 | C3 | C1 | 105.1° | 104.9° |
| N8 | C3 | N9 | 106.8° | 109.9° |
| N8 | C3 | C10 | 111.1° | 112.2° |
| C3 | N8 | H19 | 109.7° | 124.9° |
| C15 | C11 | N9 | 110.9° | 110.7° |
| C15 | C11 | C4 | 112.4° | 110.7° |
| C15 | C11 | C14 | 107.6° | 110.6° |
| C11 | C15 | H11 | 109.5° | 109.5° |
| C11 | C15 | H12 | 109.5° | 109.5° |
| C11 | C15 | H13 | 109.5° | 109.5° |
| C3 | C1 | C5 | 118.0° | 112.3° |
| C3 | C1 | C4 | 103.9° | 105.1° |
| C1 | C3 | N9 | 105.1° | 106.8° |
| C1 | C3 | C10 | 118.4° | 111.7° |
| C5 | C1 | C4 | 110.2° | 112.2° |
| C1 | C5 | H3 | 109.5° | 109.5° |
| C1 | C5 | H4 | 109.5° | 109.4° |
| C1 | C5 | H5 | 109.5° | 109.5° |
| C1 | C4 | C11 | 107.3° | 103.1° |
| C1 | C4 | H1 | 110.0° | 110.7° |
| C1 | C4 | H2 | 110.0° | 110.7° |
| N9 | C3 | C10 | 109.8° | 111.1° |
| C3 | N9 | C11 | 111.3° | 105.9° |
| C3 | N9 | H20 | 109.0° | 111.0° |
| C3 | C10 | H7 | 109.5° | 109.5° |
| C3 | C10 | H8 | 109.5° | 109.5° |
| C3 | C10 | H9 | 109.5° | 109.4° |
| N9 | C11 | C4 | 103.8° | 103.2° |
| N9 | C11 | C14 | 110.9° | 110.8° |
| C11 | N9 | H20 | 109.0° | 111.1° |
| C4 | C11 | C14 | 111.4° | 110.7° |
| C11 | C4 | H1 | 110.0° | 110.7° |
| C11 | C4 | H2 | 110.0° | 110.7° |
| C11 | C14 | H15 | 109.5° | 109.5° |
| C11 | C14 | H16 | 109.5° | 109.5° |
| C11 | C14 | H17 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 110.7° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H5 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H7 | C10 | H9 | 109.4° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C16 | C13 | H18 | 180.0° | 180.0° |
| C16 | C12 | C6 | H14 | 180.0° | 180.0° |
| C12 | C16 | C13 | C7 | 1.1° | 0.0° |
| C16 | C12 | C6 | C2 | 1.1° | 0.1° |
| C16 | C12 | C6 | N8 | 179.4° | 179.4° |
| C12 | C16 | C13 | H10 | 178.9° | 180.0° |
| C13 | C16 | C12 | C6 | 0.7° | 0.0° |
| C16 | C13 | C7 | H10 | 180.0° | 180.0° |
| C16 | C13 | C7 | C2 | 0.3° | 0.0° |
| C16 | C13 | C7 | H6 | 179.7° | 179.9° |
| C13 | C16 | C12 | H14 | 179.3° | 180.0° |
| C12 | C6 | C2 | N8 | 179.6° | 179.4° |
| C12 | C6 | C2 | C7 | 2.5° | 0.1° |
| C12 | C6 | C2 | C1 | 177.9° | 179.7° |
| C12 | C6 | N8 | C3 | 164.7° | 179.0° |
| C6 | C12 | C16 | H18 | 179.3° | 180.0° |
| C12 | C6 | N8 | H19 | 75.4° | 0.0° |
| C13 | C7 | C2 | C6 | 2.0° | 0.1° |
| C13 | C7 | C2 | H6 | 180.0° | 180.0° |
| C13 | C7 | C2 | C1 | 176.3° | 179.8° |
| C7 | C13 | C16 | H18 | 178.9° | 179.9° |
| C6 | C2 | C7 | C1 | 174.3° | 179.9° |
| C2 | C6 | N8 | C3 | 15.7° | 1.7° |
| C6 | C2 | C1 | C3 | 10.3° | 1.0° |
| C6 | C2 | C1 | C5 | 115.6° | 121.2° |
| C6 | C2 | C1 | C4 | 120.6° | 113.2° |
| C6 | C2 | C7 | H6 | 178.0° | 179.8° |
| C2 | C6 | C12 | H14 | 178.9° | 179.9° |
| C2 | C6 | N8 | H19 | 104.2° | 179.3° |
| N8 | C6 | C2 | C7 | 177.9° | 179.6° |
| N8 | C6 | C2 | C1 | 2.5° | 0.3° |
| C6 | N8 | C3 | H19 | 119.8° | 179.0° |
| C6 | N8 | C3 | C1 | 21.6° | 2.2° |
| C6 | N8 | C3 | N9 | 89.6° | 112.2° |
| C6 | N8 | C3 | C10 | 150.7° | 123.7° |
| N8 | C6 | C12 | H14 | 0.7° | 0.6° |
| C7 | C2 | C1 | C3 | 164.4° | 179.1° |
| C7 | C2 | C1 | C5 | 69.7° | 58.7° |
| C7 | C2 | C1 | C4 | 54.1° | 66.9° |
| C2 | C7 | C13 | H10 | 179.7° | 180.0° |
| C2 | C1 | C3 | N8 | 18.8° | 1.9° |
| C2 | C1 | C3 | C5 | 120.9° | 122.4° |
| C2 | C1 | C3 | C4 | 116.9° | 115.2° |
| C2 | C1 | C5 | C4 | 125.1° | 124.1° |
| C2 | C1 | C3 | N9 | 93.7° | 114.7° |
| C2 | C1 | C3 | C10 | 143.4° | 123.7° |
| C2 | C1 | C4 | C11 | 78.4° | 134.3° |
| C2 | C1 | C4 | H1 | 41.3° | 15.9° |
| C2 | C1 | C4 | H2 | 162.0° | 107.3° |
| C2 | C1 | C5 | H3 | 180.0° | 177.8° |
| C2 | C1 | C5 | H4 | 60.0° | 62.3° |
| C2 | C1 | C5 | H5 | 60.0° | 57.7° |
| C1 | C2 | C7 | H6 | 3.7° | 0.3° |
| N8 | C3 | C1 | N9 | 112.4° | 116.6° |
| N8 | C3 | C1 | C10 | 124.7° | 121.7° |
| N8 | C3 | C1 | C5 | 102.1° | 120.5° |
| N8 | C3 | C1 | C4 | 135.6° | 117.2° |
| N8 | C3 | N9 | C10 | 120.5° | 124.7° |
| N8 | C3 | N9 | C11 | 119.7° | 138.1° |
| N8 | C3 | C10 | H7 | 180.0° | 56.0° |
| N8 | C3 | C10 | H8 | 60.0° | 64.1° |
| N8 | C3 | C10 | H9 | 60.0° | 176.0° |
| N8 | C3 | N9 | H20 | 120.0° | 101.2° |
| C15 | C11 | C4 | C1 | 95.0° | 156.2° |
| C15 | C11 | N9 | C3 | 110.9° | 157.5° |
| C15 | C11 | N9 | C4 | 120.9° | 118.5° |
| C15 | C11 | N9 | C14 | 119.5° | 123.0° |
| C15 | C11 | C4 | C14 | 120.8° | 122.9° |
| C15 | C11 | C4 | H1 | 24.7° | 37.8° |
| C15 | C11 | C4 | H2 | 145.4° | 85.3° |
| C11 | C15 | H11 | H12 | 120.0° | 120.0° |
| C11 | C15 | H11 | H13 | 120.0° | 120.0° |
| C11 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C11 | C14 | H15 | 180.0° | 53.5° |
| C15 | C11 | C14 | H16 | 60.0° | 173.5° |
| C15 | C11 | C14 | H17 | 60.0° | 66.5° |
| C15 | C11 | N9 | H20 | 128.8° | 81.8° |
| C3 | C1 | C5 | C4 | 119.0° | 118.2° |
| C1 | C3 | N9 | C10 | 128.3° | 122.0° |
| C1 | C3 | N9 | C11 | 8.5° | 24.8° |
| C3 | C1 | C4 | C11 | 30.3° | 22.6° |
| C3 | C1 | C4 | H1 | 149.9° | 95.9° |
| C3 | C1 | C4 | H2 | 89.4° | 141.0° |
| C3 | C1 | C5 | H3 | 64.2° | 60.1° |
| C3 | C1 | C5 | H4 | 175.8° | 180.0° |
| C3 | C1 | C5 | H5 | 55.8° | 60.0° |
| C1 | C3 | C10 | H7 | 58.3° | 61.5° |
| C1 | C3 | C10 | H8 | 61.7° | 178.4° |
| C1 | C3 | C10 | H9 | 178.3° | 58.5° |
| C1 | C3 | N8 | H19 | 98.3° | 178.7° |
| C1 | C3 | N9 | H20 | 128.7° | 145.5° |
| C5 | C1 | C3 | N9 | 145.5° | 122.9° |
| C5 | C1 | C3 | C10 | 22.6° | 1.2° |
| C5 | C1 | C4 | C11 | 157.6° | 99.8° |
| C5 | C1 | C4 | H1 | 82.7° | 141.7° |
| C5 | C1 | C4 | H2 | 37.9° | 18.6° |
| C1 | C5 | H3 | H4 | 120.0° | 119.9° |
| C1 | C5 | H3 | H5 | 120.0° | 120.1° |
| C1 | C5 | H4 | H5 | 120.0° | 120.0° |
| C4 | C1 | C3 | N9 | 23.2° | 0.5° |
| C4 | C1 | C3 | C10 | 99.7° | 121.1° |
| C1 | C4 | C11 | N9 | 24.9° | 37.8° |
| C1 | C4 | C11 | H1 | 119.7° | 118.5° |
| C1 | C4 | C11 | H2 | 119.6° | 118.4° |
| C1 | C4 | C11 | C14 | 144.2° | 80.8° |
| C1 | C4 | H1 | H2 | 121.0° | 123.2° |
| C4 | C1 | C5 | H3 | 54.8° | 58.1° |
| C4 | C1 | C5 | H4 | 65.2° | 61.8° |
| C4 | C1 | C5 | H5 | 174.8° | 178.2° |
| C3 | N9 | C11 | H20 | 120.3° | 120.6° |
| C3 | N9 | C11 | C4 | 10.0° | 39.1° |
| C3 | N9 | C11 | C14 | 129.7° | 79.4° |
| N9 | C3 | C10 | H7 | 62.2° | 179.4° |
| N9 | C3 | C10 | H8 | 177.8° | 59.3° |
| N9 | C3 | C10 | H9 | 57.8° | 60.6° |
| N9 | C3 | N8 | H19 | 150.5° | 66.8° |
| C10 | C3 | N9 | C11 | 119.8° | 97.2° |
| C3 | C10 | H7 | H8 | 120.0° | 120.1° |
| C3 | C10 | H7 | H9 | 120.0° | 119.9° |
| C3 | C10 | H8 | H9 | 120.0° | 119.9° |
| C10 | C3 | N8 | H19 | 30.9° | 57.3° |
| C10 | C3 | N9 | H20 | 0.4° | 23.5° |
| N9 | C11 | C4 | C14 | 119.3° | 118.6° |
| N9 | C11 | C4 | H1 | 144.5° | 80.7° |
| N9 | C11 | C4 | H2 | 94.8° | 156.2° |
| N9 | C11 | C15 | H11 | 180.0° | 173.8° |
| N9 | C11 | C15 | H12 | 60.0° | 66.2° |
| N9 | C11 | C15 | H13 | 60.0° | 53.8° |
| N9 | C11 | C14 | H15 | 58.6° | 176.6° |
| N9 | C11 | C14 | H16 | 61.4° | 63.4° |
| N9 | C11 | C14 | H17 | 178.6° | 56.6° |
| C11 | C4 | H1 | H2 | 121.0° | 123.1° |
| C4 | C11 | C15 | H11 | 64.4° | 60.0° |
| C4 | C11 | C15 | H12 | 175.6° | 180.0° |
| C4 | C11 | C15 | H13 | 55.7° | 60.0° |
| C4 | C11 | C14 | H15 | 56.5° | 69.5° |
| C4 | C11 | C14 | H16 | 176.4° | 50.5° |
| C4 | C11 | C14 | H17 | 63.6° | 170.5° |
| C4 | C11 | N9 | H20 | 110.3° | 159.7° |
| C14 | C11 | C4 | H1 | 96.1° | 160.7° |
| C14 | C11 | C4 | H2 | 24.6° | 37.6° |
| C14 | C11 | C15 | H11 | 58.6° | 63.0° |
| C14 | C11 | C15 | H12 | 61.4° | 57.0° |
| C14 | C11 | C15 | H13 | 178.6° | 177.0° |
| C11 | C14 | H15 | H16 | 120.0° | 120.0° |
| C11 | C14 | H15 | H17 | 120.0° | 120.0° |
| C11 | C14 | H16 | H17 | 120.0° | 120.0° |
| C14 | C11 | N9 | H20 | 9.4° | 41.2° |
| H3 | C5 | H4 | H5 | 120.0° | 120.1° |
| H6 | C7 | C13 | H10 | 0.3° | 0.1° |
| H7 | C10 | H8 | H9 | 120.0° | 120.1° |
| H10 | C13 | C16 | H18 | 1.1° | 0.1° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C12 | C16 | H18 | 0.6° | 0.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
