JP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | N1 | sing | 1.34Å | 1.38Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| O4 | C6 | doub | 1.22Å | 1.21Å | |
| C6 | O3 | sing | 1.35Å | 1.35Å | |
| O3 | C7 | sing | 1.45Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.55Å | 1.53Å | |
| C8 | N3 | sing | 1.49Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.52Å | |
| N3 | C11 | sing | 1.49Å | 1.47Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N3 | H16 | sing | 1.01Å | 1.00Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 123.0° | 119.4° |
| O2 | C5 | N1 | 119.5° | 119.4° |
| C4 | C5 | N1 | 117.5° | 121.3° |
| C5 | C4 | C3 | 113.6° | 109.2° |
| C5 | C4 | H1 | 108.4° | 109.5° |
| C5 | C4 | H2 | 108.4° | 109.6° |
| C5 | N1 | C1 | 127.4° | 122.6° |
| C5 | N1 | H12 | 116.3° | 118.7° |
| C4 | C3 | C2 | 110.4° | 108.5° |
| C3 | C4 | H1 | 108.4° | 109.5° |
| C3 | C4 | H2 | 108.4° | 109.6° |
| C4 | C3 | H14 | 109.2° | 109.7° |
| C4 | C3 | H15 | 109.2° | 109.6° |
| N1 | C1 | C2 | 116.3° | 121.3° |
| N1 | C1 | O1 | 120.5° | 119.4° |
| C1 | N1 | H12 | 116.3° | 118.7° |
| C3 | C2 | C1 | 112.3° | 109.1° |
| C3 | C2 | N2 | 110.5° | 109.5° |
| C2 | C3 | H14 | 109.2° | 109.6° |
| C2 | C3 | H15 | 109.2° | 109.6° |
| C3 | C2 | H18 | 107.7° | 109.5° |
| C2 | C1 | O1 | 123.1° | 119.3° |
| C1 | C2 | N2 | 110.0° | 109.5° |
| C1 | C2 | H18 | 107.7° | 109.5° |
| C2 | N2 | C6 | 123.1° | 120.0° |
| C2 | N2 | H13 | 118.5° | 120.0° |
| N2 | C2 | H18 | 108.5° | 109.6° |
| N2 | C6 | O4 | 125.3° | 120.0° |
| N2 | C6 | O3 | 109.6° | 120.0° |
| C6 | N2 | H13 | 118.5° | 120.0° |
| O4 | C6 | O3 | 125.1° | 120.0° |
| C6 | O3 | C7 | 117.5° | 117.0° |
| O3 | C7 | C8 | 108.1° | 109.5° |
| O3 | C7 | H5 | 109.8° | 109.5° |
| O3 | C7 | H6 | 109.8° | 109.5° |
| C7 | C8 | C9 | 113.4° | 110.4° |
| C7 | C8 | N3 | 113.0° | 110.5° |
| C8 | C7 | H5 | 109.8° | 109.5° |
| C8 | C7 | H6 | 109.8° | 109.5° |
| C7 | C8 | H7 | 109.1° | 110.3° |
| C9 | C8 | N3 | 102.7° | 104.6° |
| C8 | C9 | C10 | 104.2° | 105.0° |
| C9 | C8 | H7 | 108.8° | 110.4° |
| C8 | C9 | H8 | 110.8° | 110.3° |
| C8 | C9 | H9 | 110.8° | 110.3° |
| C8 | N3 | C11 | 109.3° | 104.2° |
| N3 | C8 | H7 | 109.6° | 110.5° |
| C8 | N3 | H16 | 109.5° | 111.0° |
| C9 | C10 | C11 | 104.7° | 105.1° |
| C10 | C9 | H8 | 110.8° | 110.3° |
| C10 | C9 | H9 | 110.7° | 110.4° |
| C9 | C10 | H10 | 110.6° | 110.3° |
| C9 | C10 | H11 | 110.6° | 110.3° |
| N3 | C11 | C10 | 106.4° | 104.7° |
| N3 | C11 | H3 | 110.2° | 110.4° |
| N3 | C11 | H4 | 110.2° | 110.4° |
| C11 | N3 | H16 | 109.5° | 111.0° |
| C10 | C11 | H3 | 110.2° | 110.4° |
| C10 | C11 | H4 | 110.2° | 110.4° |
| C11 | C10 | H10 | 110.7° | 110.3° |
| C11 | C10 | H11 | 110.7° | 110.3° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C11 | H4 | 109.5° | 110.4° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 110.4° |
| H10 | C10 | H11 | 109.4° | 110.4° |
| H14 | C3 | H15 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | N1 | 178.4° | 180.0° |
| O2 | C5 | C4 | C3 | 156.3° | 150.9° |
| O2 | C5 | N1 | C1 | 178.0° | 179.4° |
| O2 | C5 | C4 | H1 | 35.7° | 31.0° |
| O2 | C5 | C4 | H2 | 83.1° | 89.1° |
| O2 | C5 | N1 | H12 | 1.9° | 0.6° |
| C5 | C4 | C3 | H1 | 120.6° | 119.8° |
| C5 | C4 | C3 | H2 | 120.6° | 120.0° |
| C4 | C5 | N1 | C1 | 3.5° | 0.5° |
| C5 | C4 | C3 | C2 | 49.2° | 55.6° |
| C5 | C4 | H1 | H2 | 118.1° | 120.2° |
| C4 | C5 | N1 | H12 | 176.5° | 179.4° |
| C5 | C4 | C3 | H14 | 71.0° | 64.1° |
| C5 | C4 | C3 | H15 | 169.3° | 175.3° |
| N1 | C5 | C4 | C3 | 25.2° | 29.1° |
| C5 | N1 | C1 | H12 | 180.0° | 179.9° |
| C5 | N1 | C1 | C2 | 6.9° | 0.5° |
| C5 | N1 | C1 | O1 | 173.4° | 179.5° |
| N1 | C5 | C4 | H1 | 145.8° | 148.9° |
| N1 | C5 | C4 | H2 | 95.4° | 90.9° |
| C4 | C3 | C2 | H14 | 120.2° | 119.8° |
| C4 | C3 | C2 | H15 | 120.1° | 119.7° |
| C4 | C3 | C2 | C1 | 52.1° | 55.7° |
| C4 | C3 | C2 | N2 | 175.3° | 175.5° |
| C3 | C4 | H1 | H2 | 118.1° | 120.2° |
| C4 | C3 | H14 | H15 | 119.5° | 120.5° |
| C4 | C3 | C2 | H18 | 66.3° | 64.3° |
| N1 | C1 | C2 | C3 | 31.7° | 29.1° |
| N1 | C1 | C2 | O1 | 179.7° | 180.0° |
| N1 | C1 | C2 | N2 | 155.1° | 149.0° |
| N1 | C1 | C2 | H18 | 86.8° | 90.8° |
| C3 | C2 | C1 | N2 | 123.4° | 119.9° |
| C3 | C2 | C1 | H18 | 118.4° | 119.9° |
| C3 | C2 | C1 | O1 | 148.6° | 150.9° |
| C3 | C2 | N2 | H18 | 117.9° | 120.2° |
| C3 | C2 | N2 | C6 | 121.5° | 155.0° |
| C2 | C3 | C4 | H1 | 169.8° | 175.5° |
| C2 | C3 | C4 | H2 | 71.4° | 64.4° |
| C3 | C2 | N2 | H13 | 58.5° | 25.0° |
| C2 | C3 | H14 | H15 | 119.6° | 120.4° |
| C1 | C2 | N2 | H18 | 117.6° | 120.2° |
| C1 | C2 | N2 | C6 | 114.0° | 85.3° |
| C2 | C1 | N1 | H12 | 173.1° | 179.4° |
| C1 | C2 | N2 | H13 | 66.0° | 94.6° |
| C1 | C2 | C3 | H14 | 68.0° | 64.1° |
| C1 | C2 | C3 | H15 | 172.3° | 175.4° |
| O1 | C1 | C2 | N2 | 25.1° | 31.0° |
| O1 | C1 | N1 | H12 | 6.6° | 0.6° |
| O1 | C1 | C2 | H18 | 93.0° | 89.2° |
| C2 | N2 | C6 | H13 | 180.0° | 180.0° |
| C2 | N2 | C6 | O4 | 4.5° | 0.0° |
| C2 | N2 | C6 | O3 | 173.2° | 180.0° |
| N2 | C2 | C3 | H14 | 55.1° | 55.8° |
| N2 | C2 | C3 | H15 | 64.6° | 64.7° |
| N2 | C6 | O4 | O3 | 177.4° | 180.0° |
| N2 | C6 | O3 | C7 | 122.8° | 180.0° |
| C6 | N2 | C2 | H18 | 3.6° | 34.8° |
| O4 | C6 | O3 | C7 | 59.5° | 0.0° |
| O4 | C6 | N2 | H13 | 175.4° | 180.0° |
| C6 | O3 | C7 | C8 | 133.6° | 180.0° |
| C6 | O3 | C7 | H5 | 106.7° | 60.0° |
| C6 | O3 | C7 | H6 | 13.8° | 60.0° |
| O3 | C6 | N2 | H13 | 6.8° | 0.0° |
| O3 | C7 | C8 | H5 | 119.8° | 120.0° |
| O3 | C7 | C8 | H6 | 119.8° | 120.0° |
| O3 | C7 | C8 | C9 | 46.6° | 175.0° |
| O3 | C7 | C8 | N3 | 163.0° | 69.9° |
| O3 | C7 | H5 | H6 | 120.6° | 120.0° |
| O3 | C7 | C8 | H7 | 74.9° | 52.6° |
| C7 | C8 | C9 | N3 | 122.3° | 118.8° |
| C7 | C8 | C9 | H7 | 121.6° | 122.3° |
| C7 | C8 | N3 | H7 | 121.9° | 122.4° |
| C7 | C8 | C9 | C10 | 157.9° | 142.6° |
| C7 | C8 | N3 | C11 | 152.6° | 158.2° |
| C8 | C7 | H5 | H6 | 120.6° | 120.0° |
| C7 | C8 | C9 | H8 | 82.9° | 98.5° |
| C7 | C8 | C9 | H9 | 38.8° | 23.7° |
| C7 | C8 | N3 | H16 | 32.6° | 38.7° |
| C9 | C8 | N3 | H7 | 115.5° | 118.8° |
| C8 | C9 | C10 | H8 | 119.2° | 118.9° |
| C8 | C9 | C10 | H9 | 119.2° | 118.9° |
| C9 | C8 | N3 | C11 | 30.0° | 39.4° |
| C8 | C9 | C10 | C11 | 28.4° | 0.0° |
| C9 | C8 | C7 | H5 | 73.2° | 65.0° |
| C9 | C8 | C7 | H6 | 166.4° | 55.0° |
| C8 | C9 | H8 | H9 | 122.5° | 122.1° |
| C8 | C9 | C10 | H10 | 90.8° | 118.8° |
| C8 | C9 | C10 | H11 | 147.7° | 119.0° |
| C9 | C8 | N3 | H16 | 90.0° | 80.1° |
| N3 | C8 | C9 | C10 | 35.6° | 23.8° |
| C8 | N3 | C11 | H16 | 120.0° | 119.5° |
| C8 | N3 | C11 | C10 | 12.4° | 39.5° |
| C8 | N3 | C11 | H3 | 131.9° | 79.3° |
| C8 | N3 | C11 | H4 | 107.1° | 158.4° |
| N3 | C8 | C7 | H5 | 43.2° | 50.2° |
| N3 | C8 | C7 | H6 | 77.2° | 170.1° |
| N3 | C8 | C9 | H8 | 154.8° | 142.7° |
| N3 | C8 | C9 | H9 | 83.5° | 95.1° |
| C9 | C10 | C11 | N3 | 10.5° | 23.9° |
| C9 | C10 | C11 | H10 | 119.3° | 118.9° |
| C9 | C10 | C11 | H11 | 119.3° | 118.9° |
| C9 | C10 | C11 | H3 | 109.0° | 94.9° |
| C9 | C10 | C11 | H4 | 130.1° | 142.7° |
| C10 | C9 | C8 | H7 | 80.5° | 95.1° |
| C10 | C9 | H8 | H9 | 122.4° | 122.3° |
| C9 | C10 | H10 | H11 | 122.2° | 122.2° |
| N3 | C11 | C10 | H3 | 119.5° | 118.8° |
| N3 | C11 | C10 | H4 | 119.5° | 118.8° |
| N3 | C11 | H3 | H4 | 121.4° | 122.4° |
| C11 | N3 | C8 | H7 | 85.6° | 79.4° |
| N3 | C11 | C10 | H10 | 108.7° | 95.0° |
| N3 | C11 | C10 | H11 | 129.8° | 142.8° |
| C10 | C11 | H3 | H4 | 121.4° | 122.3° |
| C11 | C10 | C9 | H8 | 147.6° | 118.8° |
| C11 | C10 | C9 | H9 | 90.7° | 118.9° |
| C11 | C10 | H10 | H11 | 122.2° | 122.2° |
| C10 | C11 | N3 | H16 | 107.6° | 80.0° |
| H1 | C4 | C3 | H14 | 49.6° | 55.8° |
| H1 | C4 | C3 | H15 | 70.1° | 64.8° |
| H2 | C4 | C3 | H14 | 168.4° | 175.9° |
| H2 | C4 | C3 | H15 | 48.7° | 55.3° |
| H3 | C11 | C10 | H10 | 131.8° | 146.2° |
| H3 | C11 | C10 | H11 | 10.3° | 24.0° |
| H3 | C11 | N3 | H16 | 11.9° | 161.2° |
| H4 | C11 | C10 | H10 | 10.8° | 23.8° |
| H4 | C11 | C10 | H11 | 110.7° | 98.4° |
| H4 | C11 | N3 | H16 | 132.9° | 38.8° |
| H5 | C7 | C8 | H7 | 165.3° | 172.7° |
| H6 | C7 | C8 | H7 | 44.9° | 67.4° |
| H7 | C8 | C9 | H8 | 38.7° | 23.8° |
| H7 | C8 | C9 | H9 | 160.4° | 146.0° |
| H7 | C8 | N3 | H16 | 154.5° | 161.1° |
| H8 | C9 | C10 | H10 | 28.4° | 122.3° |
| H8 | C9 | C10 | H11 | 93.1° | 0.1° |
| H9 | C9 | C10 | H10 | 150.0° | 0.0° |
| H9 | C9 | C10 | H11 | 28.5° | 122.2° |
| H13 | N2 | C2 | H18 | 176.4° | 145.2° |
| H14 | C3 | C2 | H18 | 173.5° | 176.0° |
| H15 | C3 | C2 | H18 | 53.8° | 55.5° |
