JQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.57Å | 1.54Å | |
| C5 | C4 | sing | 1.50Å | 1.54Å | |
| C6 | C7 | sing | 1.47Å | 1.51Å | |
| C4 | N1 | sing | 1.45Å | 1.51Å | |
| C4 | C9 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | N2 | sing | 1.44Å | 1.48Å | |
| C7 | C8 | sing | 1.55Å | 1.50Å | |
| N1 | C3 | sing | 1.51Å | 1.48Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.45Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C1 | sing | 1.40Å | 1.41Å | |
| C8 | C2 | sing | 1.56Å | 1.49Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | O2 | sing | 1.43Å | 1.46Å | |
| C1 | O2 | sing | 1.37Å | 1.37Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.08Å | 1.10Å | |
| C8 | H11 | sing | 1.10Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 113.0° | 112.0° |
| C5 | C6 | C7 | 105.4° | 105.9° |
| C6 | C5 | H6 | 108.6° | 109.3° |
| C6 | C5 | H7 | 108.6° | 108.8° |
| C5 | C6 | H8 | 110.5° | 109.7° |
| C5 | C6 | H9 | 110.5° | 110.4° |
| C5 | C4 | N1 | 116.4° | 122.5° |
| C5 | C4 | C9 | 107.8° | 109.8° |
| C5 | C4 | H5 | 108.7° | 105.0° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C4 | C5 | H7 | 108.6° | 108.8° |
| C6 | C7 | N2 | 131.9° | 143.4° |
| C6 | C7 | C8 | 107.4° | 110.2° |
| C7 | C6 | H8 | 110.5° | 110.4° |
| C7 | C6 | H9 | 110.5° | 111.0° |
| C6 | C7 | H10 | 103.8° | 100.4° |
| N1 | C4 | C9 | 105.5° | 109.0° |
| C4 | N1 | C3 | 117.9° | 112.6° |
| C4 | N1 | H4 | 107.4° | 110.7° |
| N1 | C4 | H5 | 109.1° | 104.8° |
| C4 | C9 | C8 | 104.2° | 102.6° |
| C9 | C4 | H5 | 109.0° | 104.0° |
| C4 | C9 | H12 | 110.8° | 111.0° |
| C4 | C9 | H13 | 110.8° | 110.6° |
| C15 | C16 | C11 | 120.4° | 120.0° |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C16 | C15 | H19 | 119.9° | 120.0° |
| C15 | C16 | H20 | 119.8° | 120.0° |
| C16 | C11 | C10 | 120.4° | 120.0° |
| C16 | C11 | C12 | 118.8° | 120.0° |
| C11 | C16 | H20 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | H19 | 119.9° | 120.0° |
| C15 | C14 | H18 | 119.9° | 120.0° |
| N2 | C7 | C8 | 103.0° | 98.5° |
| C7 | N2 | C10 | 124.6° | 125.8° |
| C7 | N2 | C1 | 113.7° | 108.5° |
| N2 | C7 | H10 | 104.0° | 96.5° |
| C7 | C8 | C9 | 115.2° | 111.2° |
| C7 | C8 | C2 | 91.2° | 91.2° |
| C8 | C7 | H10 | 103.8° | 99.9° |
| C7 | C8 | H11 | 110.8° | 114.7° |
| N1 | C3 | C2 | 101.4° | 101.4° |
| C3 | N1 | H4 | 107.3° | 110.5° |
| N1 | C3 | H2 | 111.4° | 111.0° |
| N1 | C3 | H3 | 111.4° | 110.7° |
| C9 | C8 | C2 | 116.7° | 110.8° |
| C9 | C8 | H11 | 110.5° | 112.3° |
| C8 | C9 | H12 | 110.8° | 111.0° |
| C8 | C9 | H13 | 110.8° | 110.5° |
| C11 | C10 | N2 | 113.4° | 109.5° |
| C10 | C11 | C12 | 120.7° | 120.0° |
| C11 | C10 | H15 | 108.5° | 109.5° |
| C11 | C10 | H14 | 108.5° | 109.4° |
| C10 | N2 | C1 | 121.4° | 125.7° |
| N2 | C10 | H15 | 108.5° | 109.5° |
| N2 | C10 | H14 | 108.5° | 109.5° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H16 | 119.7° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H17 | 120.1° | 120.0° |
| C13 | C14 | H18 | 119.9° | 120.0° |
| N2 | C1 | O2 | 119.8° | 122.0° |
| N2 | C1 | O1 | 122.0° | 118.6° |
| C8 | C2 | C3 | 106.0° | 105.3° |
| C8 | C2 | O2 | 100.6° | 101.9° |
| C2 | C8 | H11 | 111.0° | 114.9° |
| C8 | C2 | H1 | 104.8° | 110.8° |
| C12 | C13 | H17 | 120.0° | 120.0° |
| C13 | C12 | H16 | 119.8° | 120.0° |
| C3 | C2 | O2 | 133.1° | 129.5° |
| C3 | C2 | H1 | 104.5° | 101.0° |
| C2 | C3 | H2 | 111.4° | 110.8° |
| C2 | C3 | H3 | 111.5° | 110.5° |
| C2 | O2 | C1 | 115.1° | 117.5° |
| O2 | C2 | H1 | 105.1° | 107.9° |
| O2 | C1 | O1 | 118.1° | 119.3° |
| H6 | C5 | H7 | 109.5° | 108.5° |
| H8 | C6 | H9 | 109.5° | 109.4° |
| H15 | C10 | H14 | 109.4° | 109.4° |
| H2 | C3 | H3 | 109.5° | 112.0° |
| H12 | C9 | H13 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H6 | 120.5° | 121.3° |
| C6 | C5 | C4 | H7 | 120.5° | 120.3° |
| C5 | C6 | C7 | H8 | 119.3° | 118.7° |
| C5 | C6 | C7 | H9 | 119.4° | 119.8° |
| C6 | C5 | C4 | N1 | 103.7° | 126.3° |
| C6 | C5 | C4 | C9 | 14.6° | 3.5° |
| C5 | C6 | C7 | N2 | 167.9° | 164.3° |
| C5 | C6 | C7 | C8 | 65.4° | 56.5° |
| C6 | C5 | C4 | H5 | 132.6° | 114.8° |
| C6 | C5 | H6 | H7 | 118.4° | 118.5° |
| C5 | C6 | H8 | H9 | 121.9° | 121.2° |
| C5 | C6 | C7 | H10 | 44.2° | 48.2° |
| C4 | C5 | C6 | C7 | 51.7° | 58.5° |
| C5 | C4 | N1 | C9 | 119.5° | 130.1° |
| C5 | C4 | N1 | H5 | 123.5° | 119.1° |
| C5 | C4 | C9 | H5 | 117.9° | 112.0° |
| C5 | C4 | N1 | C3 | 113.6° | 97.0° |
| C5 | C4 | C9 | C8 | 65.5° | 62.9° |
| C5 | C4 | N1 | H4 | 125.2° | 138.8° |
| C4 | C5 | H6 | H7 | 118.4° | 118.6° |
| C4 | C5 | C6 | H8 | 171.1° | 177.6° |
| C4 | C5 | C6 | H9 | 67.6° | 61.7° |
| C5 | C4 | C9 | H12 | 53.7° | 55.8° |
| C5 | C4 | C9 | H13 | 175.4° | 179.2° |
| C6 | C7 | N2 | C8 | 128.3° | 141.7° |
| C6 | C7 | N2 | H10 | 123.6° | 117.2° |
| C6 | C7 | C8 | H10 | 109.5° | 105.0° |
| C6 | C7 | C8 | C9 | 13.4° | 3.7° |
| C6 | C7 | N2 | C10 | 11.8° | 12.8° |
| C6 | C7 | N2 | C1 | 174.2° | 167.1° |
| C6 | C7 | C8 | C2 | 133.9° | 109.2° |
| C7 | C6 | C5 | H6 | 172.3° | 63.0° |
| C7 | C6 | C5 | H7 | 68.8° | 178.8° |
| C7 | C6 | H8 | H9 | 121.9° | 122.4° |
| C6 | C7 | C8 | H11 | 113.0° | 132.6° |
| N1 | C4 | C9 | H5 | 117.1° | 111.4° |
| C4 | N1 | C3 | H4 | 121.2° | 124.3° |
| N1 | C4 | C9 | C8 | 59.6° | 73.8° |
| C4 | N1 | C3 | C2 | 59.5° | 40.5° |
| N1 | C4 | C5 | H6 | 135.7° | 4.9° |
| N1 | C4 | C5 | H7 | 16.8° | 113.4° |
| C4 | N1 | C3 | H2 | 59.2° | 77.2° |
| C4 | N1 | C3 | H3 | 178.2° | 157.8° |
| N1 | C4 | C9 | H12 | 178.8° | 167.5° |
| N1 | C4 | C9 | H13 | 59.6° | 44.1° |
| C4 | C9 | C8 | C7 | 52.7° | 64.8° |
| C9 | C4 | N1 | C3 | 5.9° | 33.0° |
| C4 | C9 | C8 | H12 | 119.2° | 118.6° |
| C4 | C9 | C8 | H13 | 119.2° | 117.9° |
| C4 | C9 | C8 | C2 | 52.6° | 35.1° |
| C9 | C4 | N1 | H4 | 115.3° | 91.1° |
| C9 | C4 | C5 | H6 | 106.0° | 124.8° |
| C9 | C4 | C5 | H7 | 135.1° | 116.8° |
| C4 | C9 | C8 | H11 | 179.3° | 165.1° |
| C4 | C9 | H12 | H13 | 122.4° | 123.3° |
| C15 | C16 | C11 | H20 | 180.0° | 179.7° |
| C16 | C15 | C14 | H19 | 180.0° | 179.9° |
| C15 | C16 | C11 | C10 | 179.8° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.6° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H18 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C11 | C10 | C12 | 179.5° | 179.4° |
| C16 | C11 | C10 | N2 | 146.2° | 89.4° |
| C16 | C11 | C12 | C13 | 1.0° | 0.6° |
| C16 | C11 | C10 | H15 | 25.6° | 150.6° |
| C16 | C11 | C10 | H14 | 93.2° | 30.6° |
| C11 | C16 | C15 | H19 | 179.9° | 179.7° |
| C16 | C11 | C12 | H16 | 179.0° | 179.4° |
| C15 | C14 | C13 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C15 | C14 | C13 | H17 | 180.0° | 179.8° |
| C14 | C15 | C16 | H20 | 179.9° | 180.0° |
| N2 | C7 | C8 | H10 | 108.2° | 98.2° |
| N2 | C7 | C8 | C9 | 155.7° | 153.1° |
| C7 | N2 | C10 | C11 | 79.3° | 90.0° |
| C7 | N2 | C10 | C1 | 173.6° | 179.9° |
| N2 | C7 | C8 | C2 | 83.8° | 94.0° |
| C7 | N2 | C1 | O2 | 8.3° | 7.7° |
| C7 | N2 | C1 | O1 | 168.4° | 172.3° |
| N2 | C7 | C6 | H8 | 48.5° | 45.6° |
| N2 | C7 | C6 | H9 | 72.7° | 75.9° |
| N2 | C7 | C8 | H11 | 29.3° | 24.2° |
| C7 | N2 | C10 | H15 | 41.3° | 150.0° |
| C7 | N2 | C10 | H14 | 160.0° | 30.0° |
| C7 | C8 | C9 | C2 | 105.3° | 99.8° |
| C7 | C8 | C9 | H11 | 126.6° | 130.1° |
| C8 | C7 | N2 | C10 | 140.1° | 128.9° |
| C8 | C7 | N2 | C1 | 45.9° | 51.2° |
| C7 | C8 | C2 | H11 | 112.9° | 118.1° |
| C7 | C8 | C2 | C3 | 132.3° | 148.9° |
| C7 | C8 | C2 | O2 | 86.8° | 74.0° |
| C8 | C7 | C6 | H8 | 175.2° | 175.2° |
| C8 | C7 | C6 | H9 | 54.0° | 63.3° |
| C7 | C8 | C2 | H1 | 22.0° | 40.6° |
| C7 | C8 | C9 | H12 | 66.5° | 53.9° |
| C7 | C8 | C9 | H13 | 171.8° | 177.3° |
| N1 | C3 | C2 | C8 | 66.0° | 76.3° |
| N1 | C3 | C2 | H2 | 118.7° | 117.9° |
| N1 | C3 | C2 | H3 | 118.7° | 117.5° |
| N1 | C3 | C2 | O2 | 172.1° | 163.6° |
| C3 | N1 | C4 | H5 | 122.9° | 143.9° |
| N1 | C3 | C2 | H1 | 44.4° | 39.1° |
| N1 | C3 | H2 | H3 | 123.7° | 124.3° |
| C9 | C8 | C2 | H11 | 127.9° | 128.6° |
| C9 | C8 | C2 | C3 | 13.1° | 35.7° |
| C9 | C8 | C2 | O2 | 154.0° | 172.7° |
| C8 | C9 | C4 | H5 | 176.7° | 174.9° |
| C9 | C8 | C7 | H10 | 96.1° | 108.7° |
| C9 | C8 | C2 | H1 | 97.2° | 72.7° |
| C8 | C9 | H12 | H13 | 122.4° | 123.3° |
| C11 | C10 | N2 | H15 | 120.6° | 120.0° |
| C11 | C10 | N2 | H14 | 120.6° | 120.0° |
| C11 | C10 | N2 | C1 | 107.1° | 90.1° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C10 | H15 | H14 | 118.2° | 119.9° |
| C10 | C11 | C12 | H16 | 0.5° | 0.1° |
| C10 | C11 | C16 | H20 | 0.2° | 0.3° |
| N2 | C10 | C11 | C12 | 34.3° | 90.0° |
| C10 | N2 | C1 | O2 | 177.4° | 172.3° |
| C10 | N2 | C1 | O1 | 5.8° | 7.8° |
| C10 | N2 | C7 | H10 | 111.9° | 130.0° |
| N2 | C10 | H15 | H14 | 118.2° | 120.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.3° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | H15 | 154.9° | 30.1° |
| C12 | C11 | C10 | H14 | 86.3° | 150.0° |
| C11 | C12 | C13 | H17 | 179.3° | 179.9° |
| C12 | C11 | C16 | H20 | 179.2° | 179.7° |
| C14 | C13 | C12 | H17 | 180.0° | 179.8° |
| C13 | C14 | C15 | H19 | 179.7° | 179.9° |
| C14 | C13 | C12 | H16 | 179.3° | 179.7° |
| N2 | C1 | O2 | C2 | 12.1° | 25.7° |
| N2 | C1 | O2 | O1 | 176.9° | 180.0° |
| C1 | N2 | C7 | H10 | 62.2° | 49.9° |
| C1 | N2 | C10 | H15 | 132.4° | 30.0° |
| C1 | N2 | C10 | H14 | 13.6° | 149.9° |
| C8 | C2 | C3 | O2 | 121.9° | 120.2° |
| C8 | C2 | C3 | H1 | 110.4° | 115.4° |
| C8 | C2 | O2 | H1 | 108.6° | 116.8° |
| C8 | C2 | O2 | C1 | 53.2° | 20.3° |
| C2 | C8 | C7 | H10 | 24.4° | 4.2° |
| C8 | C2 | C3 | H2 | 52.7° | 41.6° |
| C8 | C2 | C3 | H3 | 175.3° | 166.3° |
| C2 | C8 | C9 | H12 | 171.8° | 153.7° |
| C2 | C8 | C9 | H13 | 66.6° | 82.8° |
| C12 | C13 | C14 | H18 | 180.0° | 179.9° |
| C3 | C2 | O2 | H1 | 127.4° | 121.7° |
| C3 | C2 | O2 | C1 | 177.1° | 141.9° |
| C2 | C3 | N1 | H4 | 179.3° | 164.7° |
| C3 | C2 | C8 | H11 | 114.8° | 93.0° |
| C2 | C3 | H2 | H3 | 123.8° | 123.9° |
| C2 | O2 | C1 | O1 | 164.8° | 154.3° |
| O2 | C2 | C8 | H11 | 26.1° | 44.1° |
| O2 | C2 | C3 | H2 | 69.2° | 78.6° |
| O2 | C2 | C3 | H3 | 53.4° | 46.1° |
| C1 | O2 | C2 | H1 | 55.4° | 96.4° |
| H4 | N1 | C4 | H5 | 1.7° | 19.8° |
| H4 | N1 | C3 | H2 | 62.0° | 47.0° |
| H4 | N1 | C3 | H3 | 60.6° | 78.0° |
| H5 | C4 | C5 | H6 | 12.1° | 123.9° |
| H5 | C4 | C5 | H7 | 106.9° | 5.5° |
| H5 | C4 | C9 | H12 | 64.2° | 56.2° |
| H5 | C4 | C9 | H13 | 57.5° | 67.3° |
| H6 | C5 | C6 | H8 | 68.4° | 56.2° |
| H6 | C5 | C6 | H9 | 52.9° | 176.8° |
| H7 | C5 | C6 | H8 | 50.6° | 62.1° |
| H7 | C5 | C6 | H9 | 171.9° | 58.6° |
| H8 | C6 | C7 | H10 | 75.2° | 70.5° |
| H9 | C6 | C7 | H10 | 163.5° | 168.0° |
| H10 | C7 | C8 | H11 | 137.5° | 122.4° |
| H11 | C8 | C2 | H1 | 135.0° | 158.7° |
| H11 | C8 | C9 | H12 | 60.1° | 76.3° |
| H11 | C8 | C9 | H13 | 61.6° | 47.2° |
| H17 | C13 | C12 | H16 | 0.7° | 0.1° |
| H17 | C13 | C14 | H18 | 0.0° | 0.3° |
| H19 | C15 | C14 | H18 | 0.3° | 0.1° |
| H19 | C15 | C16 | H20 | 0.1° | 0.1° |
| H1 | C2 | C3 | H2 | 163.1° | 157.0° |
| H1 | C2 | C3 | H3 | 74.2° | 78.3° |
