JC8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.22Å | 1.25Å | |
| C | C1 | sing | 1.48Å | 1.51Å | |
| C1 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | sing | 1.55Å | 1.55Å | |
| C12 | C13 | sing | 1.56Å | 1.53Å | |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.56Å | 1.53Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C11 | C8 | sing | 1.51Å | 1.52Å | |
| C11 | C16 | sing | 1.57Å | 1.54Å | |
| C13 | N3 | sing | 1.51Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.56Å | 1.53Å | |
| C10 | F | sing | 1.35Å | 1.34Å | |
| C10 | N2 | doub | 1.32Å | 1.31Å | Aromatic |
| C16 | N3 | sing | 1.51Å | 1.48Å | |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.2° | 120.0° |
| N | C | C1 | 118.0° | 120.0° |
| C | N | H8 | 120.0° | 120.0° |
| C | N | H9 | 120.0° | 120.0° |
| O | C | C1 | 119.7° | 120.0° |
| C | C1 | C5 | 119.6° | 120.5° |
| C | C1 | C2 | 123.5° | 120.5° |
| C5 | C1 | C2 | 117.0° | 119.1° |
| C1 | C5 | C4 | 120.3° | 118.4° |
| C1 | C5 | H7 | 119.8° | 120.8° |
| C1 | C2 | N1 | 123.8° | 120.7° |
| C1 | C2 | H5 | 118.1° | 119.6° |
| C5 | C4 | C3 | 118.7° | 119.2° |
| C5 | C4 | H6 | 120.6° | 120.4° |
| C4 | C5 | H7 | 119.8° | 120.8° |
| C2 | N1 | C3 | 117.9° | 121.7° |
| N1 | C2 | H5 | 118.1° | 119.6° |
| N1 | C3 | C4 | 122.2° | 120.9° |
| N1 | C3 | C6 | 117.1° | 119.5° |
| C4 | C3 | C6 | 120.7° | 119.6° |
| C3 | C4 | H6 | 120.6° | 120.4° |
| C3 | C6 | C7 | 119.3° | 120.5° |
| C3 | C6 | C10 | 125.1° | 120.6° |
| C11 | C12 | C13 | 102.5° | 103.5° |
| C12 | C11 | C8 | 116.0° | 111.2° |
| C12 | C11 | C16 | 101.5° | 103.4° |
| C12 | C11 | H4 | 107.8° | 110.3° |
| C11 | C12 | H17 | 111.2° | 110.6° |
| C11 | C12 | H18 | 111.2° | 110.6° |
| C12 | C13 | C14 | 109.2° | 105.7° |
| C12 | C13 | N3 | 101.1° | 101.0° |
| C12 | C13 | H1 | 114.0° | 115.6° |
| C13 | C12 | H17 | 111.2° | 110.3° |
| C13 | C12 | H18 | 111.2° | 111.0° |
| C6 | C7 | C8 | 121.4° | 118.4° |
| C7 | C6 | C10 | 115.5° | 118.9° |
| C6 | C7 | H11 | 119.3° | 120.8° |
| C7 | C8 | C11 | 118.7° | 120.4° |
| C7 | C8 | C9 | 115.4° | 119.3° |
| C8 | C7 | H11 | 119.3° | 120.8° |
| C6 | C10 | F | 119.4° | 119.7° |
| C6 | C10 | N2 | 126.3° | 120.6° |
| C13 | C14 | C15 | 103.3° | 103.5° |
| C14 | C13 | N3 | 102.2° | 101.1° |
| C14 | C13 | H1 | 113.9° | 115.6° |
| C13 | C14 | H2 | 111.0° | 110.6° |
| C13 | C14 | H3 | 111.0° | 110.7° |
| C14 | C15 | C16 | 101.7° | 103.5° |
| C15 | C14 | H2 | 111.0° | 110.6° |
| C15 | C14 | H3 | 111.0° | 110.6° |
| C14 | C15 | H13 | 111.4° | 110.7° |
| C14 | C15 | H14 | 111.4° | 110.6° |
| C8 | C11 | C16 | 114.9° | 110.6° |
| C11 | C8 | C9 | 125.2° | 120.3° |
| C8 | C11 | H4 | 108.2° | 110.5° |
| C11 | C16 | C15 | 109.0° | 105.8° |
| C11 | C16 | N3 | 101.6° | 100.3° |
| C16 | C11 | H4 | 107.9° | 110.6° |
| C11 | C16 | H12 | 113.9° | 115.6° |
| C13 | N3 | C16 | 96.0° | 98.2° |
| N3 | C13 | H1 | 115.0° | 115.9° |
| C13 | N3 | H15 | 112.7° | 111.0° |
| C8 | C9 | N2 | 125.4° | 121.1° |
| C8 | C9 | H10 | 117.3° | 119.5° |
| C15 | C16 | N3 | 101.8° | 101.1° |
| C15 | C16 | H12 | 114.2° | 115.7° |
| C16 | C15 | H13 | 111.4° | 110.6° |
| C16 | C15 | H14 | 111.4° | 110.6° |
| F | C10 | N2 | 114.3° | 119.7° |
| C10 | N2 | C9 | 115.8° | 121.8° |
| N3 | C16 | H12 | 114.9° | 116.2° |
| C16 | N3 | H15 | 112.7° | 110.3° |
| N2 | C9 | H10 | 117.3° | 119.4° |
| H2 | C14 | H3 | 109.5° | 110.7° |
| H8 | N | H9 | 120.0° | 120.0° |
| H13 | C15 | H14 | 109.5° | 110.7° |
| H17 | C12 | H18 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.9° | 180.0° |
| N | C | C1 | C5 | 164.2° | 180.0° |
| N | C | C1 | C2 | 14.5° | 0.2° |
| C | N | H8 | H9 | 180.0° | 179.9° |
| O | C | C1 | C5 | 15.9° | 0.0° |
| O | C | C1 | C2 | 165.4° | 179.8° |
| O | C | N | H8 | 0.0° | 180.0° |
| O | C | N | H9 | 180.0° | 0.1° |
| C | C1 | C5 | C2 | 178.8° | 179.8° |
| C | C1 | C5 | C4 | 177.9° | 179.9° |
| C | C1 | C2 | N1 | 178.2° | 180.0° |
| C | C1 | C2 | H5 | 1.8° | 0.1° |
| C | C1 | C5 | H7 | 2.1° | 0.0° |
| C1 | C | N | H8 | 179.9° | 0.0° |
| C1 | C | N | H9 | 0.1° | 180.0° |
| C1 | C5 | C4 | H7 | 180.0° | 180.0° |
| C5 | C1 | C2 | N1 | 0.6° | 0.2° |
| C1 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C1 | C2 | H5 | 179.4° | 179.7° |
| C1 | C5 | C4 | H6 | 179.7° | 180.0° |
| C2 | C1 | C5 | C4 | 1.0° | 0.2° |
| C1 | C2 | N1 | H5 | 180.0° | 179.9° |
| C1 | C2 | N1 | C3 | 0.6° | 0.1° |
| C2 | C1 | C5 | H7 | 179.1° | 179.8° |
| C5 | C4 | C3 | N1 | 1.0° | 0.3° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C6 | 176.4° | 179.9° |
| C2 | N1 | C3 | C4 | 1.3° | 0.3° |
| C2 | N1 | C3 | C6 | 176.1° | 180.0° |
| N1 | C3 | C4 | C6 | 177.3° | 179.7° |
| N1 | C3 | C6 | C7 | 46.7° | 174.6° |
| N1 | C3 | C6 | C10 | 137.2° | 5.4° |
| C3 | N1 | C2 | H5 | 179.4° | 180.0° |
| N1 | C3 | C4 | H6 | 179.1° | 179.7° |
| C4 | C3 | C6 | C7 | 130.8° | 5.7° |
| C4 | C3 | C6 | C10 | 45.3° | 174.3° |
| C3 | C4 | C5 | H7 | 179.8° | 180.0° |
| C3 | C6 | C7 | C10 | 176.5° | 180.0° |
| C3 | C6 | C7 | C8 | 174.9° | 180.0° |
| C3 | C6 | C10 | F | 1.5° | 0.1° |
| C3 | C6 | C10 | N2 | 176.8° | 179.7° |
| C6 | C3 | C4 | H6 | 3.6° | 0.0° |
| C3 | C6 | C7 | H11 | 5.1° | 0.0° |
| C11 | C12 | C13 | H17 | 118.9° | 118.3° |
| C11 | C12 | C13 | H18 | 118.9° | 118.6° |
| C12 | C11 | C8 | C7 | 46.4° | 125.4° |
| C11 | C12 | C13 | C14 | 69.6° | 71.9° |
| C12 | C11 | C8 | C16 | 118.1° | 114.3° |
| C12 | C11 | C8 | H4 | 121.2° | 122.9° |
| C12 | C11 | C16 | H4 | 113.2° | 118.0° |
| C11 | C12 | C13 | N3 | 37.7° | 33.0° |
| C12 | C11 | C8 | C9 | 143.6° | 54.2° |
| C12 | C11 | C16 | C15 | 74.4° | 71.1° |
| C12 | C11 | C16 | N3 | 32.6° | 33.6° |
| C11 | C12 | C13 | H1 | 161.7° | 158.9° |
| C12 | C11 | C16 | H12 | 156.8° | 159.5° |
| C11 | C12 | H17 | H18 | 123.3° | 123.0° |
| C12 | C13 | C14 | N3 | 106.5° | 104.9° |
| C12 | C13 | C14 | H1 | 128.7° | 129.2° |
| C12 | C13 | C14 | C15 | 73.6° | 71.9° |
| C13 | C12 | C11 | C8 | 128.0° | 118.3° |
| C13 | C12 | C11 | C16 | 2.7° | 0.4° |
| C12 | C13 | N3 | H1 | 123.3° | 125.6° |
| C12 | C13 | N3 | C16 | 58.1° | 54.7° |
| C12 | C13 | C14 | H2 | 45.4° | 46.6° |
| C12 | C13 | C14 | H3 | 167.4° | 169.6° |
| C13 | C12 | C11 | H4 | 110.6° | 118.7° |
| C12 | C13 | N3 | H15 | 175.8° | 170.2° |
| C13 | C12 | H17 | H18 | 123.2° | 123.2° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | C11 | 167.8° | 180.0° |
| C6 | C7 | C8 | C9 | 3.1° | 0.3° |
| C7 | C6 | C10 | F | 177.7° | 179.9° |
| C7 | C6 | C10 | N2 | 0.6° | 0.3° |
| C8 | C7 | C6 | C10 | 1.6° | 0.0° |
| C7 | C8 | C11 | C9 | 169.9° | 179.7° |
| C7 | C8 | C11 | C16 | 164.6° | 120.3° |
| C7 | C8 | C9 | N2 | 3.0° | 0.3° |
| C7 | C8 | C11 | H4 | 74.8° | 2.6° |
| C7 | C8 | C9 | H10 | 177.0° | 179.7° |
| C6 | C10 | F | N2 | 178.5° | 179.6° |
| C6 | C10 | N2 | C9 | 0.9° | 0.3° |
| C10 | C6 | C7 | H11 | 178.4° | 179.9° |
| C13 | C14 | C15 | H2 | 119.0° | 118.5° |
| C13 | C14 | C15 | H3 | 119.0° | 118.6° |
| C14 | C13 | N3 | H1 | 124.0° | 125.7° |
| C13 | C14 | C15 | C16 | 2.0° | 0.0° |
| C14 | C13 | N3 | C16 | 54.6° | 53.9° |
| C13 | C14 | H2 | H3 | 122.9° | 123.0° |
| C13 | C14 | C15 | H13 | 120.8° | 118.5° |
| C13 | C14 | C15 | H14 | 116.7° | 118.5° |
| C14 | C13 | N3 | H15 | 63.1° | 61.6° |
| C14 | C13 | C12 | H17 | 49.3° | 169.7° |
| C14 | C13 | C12 | H18 | 171.5° | 46.7° |
| C14 | C15 | C16 | C11 | 71.1° | 71.2° |
| C15 | C14 | C13 | N3 | 32.9° | 33.0° |
| C14 | C15 | C16 | H13 | 118.7° | 118.5° |
| C14 | C15 | C16 | H14 | 118.7° | 118.5° |
| C14 | C15 | C16 | N3 | 35.8° | 33.0° |
| C15 | C14 | C13 | H1 | 157.6° | 158.9° |
| C15 | C14 | H2 | H3 | 122.8° | 122.9° |
| C14 | C15 | C16 | H12 | 160.3° | 159.4° |
| C14 | C15 | H13 | H14 | 123.6° | 123.0° |
| C8 | C11 | C16 | H4 | 120.8° | 122.8° |
| C8 | C11 | C16 | C15 | 159.6° | 169.7° |
| C8 | C11 | C16 | N3 | 93.4° | 85.5° |
| C11 | C8 | C9 | N2 | 167.3° | 180.0° |
| C11 | C8 | C9 | H10 | 12.7° | 0.0° |
| C11 | C8 | C7 | H11 | 12.3° | 0.1° |
| C8 | C11 | C16 | H12 | 30.8° | 40.3° |
| C8 | C11 | C12 | H17 | 113.1° | 0.2° |
| C8 | C11 | C12 | H18 | 9.2° | 122.8° |
| C11 | C16 | N3 | C13 | 56.3° | 54.6° |
| C16 | C11 | C8 | C9 | 25.5° | 60.1° |
| C11 | C16 | C15 | N3 | 106.9° | 104.2° |
| C11 | C16 | C15 | H12 | 128.6° | 129.4° |
| C11 | C16 | N3 | H12 | 123.5° | 125.4° |
| C11 | C16 | C15 | H13 | 47.6° | 47.3° |
| C11 | C16 | C15 | H14 | 170.2° | 170.3° |
| C11 | C16 | N3 | H15 | 174.0° | 170.6° |
| C16 | C11 | C12 | H17 | 121.6° | 118.5° |
| C16 | C11 | C12 | H18 | 116.2° | 118.5° |
| C13 | N3 | C16 | C15 | 56.2° | 53.9° |
| C13 | N3 | C16 | H15 | 117.7° | 116.0° |
| N3 | C13 | C14 | H2 | 151.9° | 151.5° |
| N3 | C13 | C14 | H3 | 86.1° | 85.5° |
| C13 | N3 | C16 | H12 | 179.8° | 180.0° |
| N3 | C13 | C12 | H17 | 156.6° | 85.3° |
| N3 | C13 | C12 | H18 | 81.2° | 151.7° |
| C8 | C9 | N2 | C10 | 1.0° | 0.0° |
| C8 | C9 | N2 | H10 | 180.0° | 180.0° |
| C9 | C8 | C11 | H4 | 95.2° | 177.1° |
| C9 | C8 | C7 | H11 | 176.8° | 179.8° |
| C15 | C16 | N3 | H12 | 124.0° | 126.1° |
| C16 | C15 | C14 | H2 | 117.0° | 118.5° |
| C16 | C15 | C14 | H3 | 121.0° | 118.5° |
| C15 | C16 | C11 | H4 | 38.8° | 46.9° |
| C16 | C15 | H13 | H14 | 123.6° | 122.9° |
| C15 | C16 | N3 | H15 | 61.5° | 62.1° |
| F | C10 | N2 | C9 | 177.5° | 180.0° |
| C10 | N2 | C9 | H10 | 179.0° | 180.0° |
| C16 | N3 | C13 | H1 | 178.6° | 179.7° |
| N3 | C16 | C11 | H4 | 145.8° | 151.7° |
| N3 | C16 | C15 | H13 | 154.5° | 151.5° |
| N3 | C16 | C15 | H14 | 82.9° | 85.5° |
| H1 | C13 | C14 | H2 | 83.3° | 82.6° |
| H1 | C13 | C14 | H3 | 38.6° | 40.4° |
| H1 | C13 | N3 | H15 | 60.9° | 64.1° |
| H1 | C13 | C12 | H17 | 79.4° | 40.5° |
| H1 | C13 | C12 | H18 | 42.8° | 82.5° |
| H2 | C14 | C15 | H13 | 1.7° | 0.0° |
| H2 | C14 | C15 | H14 | 124.3° | 123.0° |
| H3 | C14 | C15 | H13 | 120.2° | 123.0° |
| H3 | C14 | C15 | H14 | 2.3° | 0.1° |
| H4 | C11 | C16 | H12 | 90.0° | 82.5° |
| H4 | C11 | C12 | H17 | 8.3° | 123.2° |
| H4 | C11 | C12 | H18 | 130.6° | 0.2° |
| H6 | C4 | C5 | H7 | 0.3° | 0.1° |
| H12 | C16 | C15 | H13 | 81.0° | 82.0° |
| H12 | C16 | C15 | H14 | 41.6° | 40.9° |
| H12 | C16 | N3 | H15 | 62.5° | 64.0° |
