J99
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.52Å | 1.52Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C17 | F | sing | 1.35Å | 1.36Å | |
| C5 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | O | sing | 1.42Å | 1.43Å | |
| C2 | O | sing | 1.36Å | 1.38Å | |
| C1 | C19 | sing | 1.50Å | 1.52Å | |
| C1 | H1 | sing | 1.13Å | 1.10Å | |
| C6 | N1 | sing | 1.39Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | C13 | doub | 1.22Å | 1.22Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | N3 | sing | 1.39Å | 1.35Å | Aromatic |
| N2 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.50Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C13 | sing | 1.36Å | 1.35Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C20 | sing | 1.51Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.49Å | 1.54Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C11 | H11A | sing | 1.10Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.46Å | 1.50Å | |
| C14 | C15 | doub | 1.42Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.39Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.48Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.4° | 109.5° |
| C | C1 | O | 106.0° | 113.8° |
| C | C1 | C19 | 112.9° | 112.2° |
| C | C1 | H1 | 108.6° | 104.7° |
| H | C | HA | 109.5° | 109.4° |
| H | C | HB | 109.4° | 109.4° |
| HA | C | HB | 109.5° | 109.5° |
| F | C17 | C16 | 118.3° | 120.2° |
| F | C17 | C18 | 118.6° | 120.7° |
| C5 | N | C6 | 118.8° | 123.3° |
| N | C5 | C4 | 123.2° | 120.1° |
| N | C5 | H5 | 118.4° | 120.3° |
| N | C6 | N1 | 118.2° | 119.8° |
| N | C6 | C2 | 121.7° | 119.5° |
| C1 | O | C2 | 118.5° | 117.7° |
| O | C1 | C19 | 110.9° | 115.0° |
| O | C1 | H1 | 109.8° | 105.1° |
| O | C2 | C3 | 124.1° | 115.1° |
| O | C2 | C6 | 117.4° | 126.4° |
| C19 | C1 | H1 | 108.5° | 104.7° |
| C1 | C19 | C14 | 121.6° | 129.1° |
| C1 | C19 | C18 | 120.0° | 112.3° |
| C6 | N1 | HN1 | 109.5° | 120.0° |
| C6 | N1 | HN1A | 109.4° | 120.0° |
| N1 | C6 | C2 | 120.0° | 120.6° |
| HN1 | N1 | HN1A | 109.5° | 120.1° |
| O1 | C13 | N4 | 122.7° | 115.3° |
| O1 | C13 | C14 | 117.7° | 118.3° |
| C3 | C2 | C6 | 118.2° | 118.4° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H3 | 119.9° | 118.9° |
| N3 | N2 | C8 | 106.1° | 108.0° |
| N2 | N3 | C9 | 118.8° | 125.4° |
| N2 | N3 | C10 | 112.1° | 108.8° |
| N2 | C8 | C7 | 111.3° | 109.0° |
| N2 | C8 | C20 | 120.0° | 125.2° |
| C4 | C3 | H3 | 119.8° | 120.7° |
| C3 | C4 | C7 | 119.7° | 121.0° |
| C3 | C4 | C5 | 117.6° | 117.9° |
| C9 | N3 | C10 | 129.1° | 125.7° |
| N3 | C9 | H9 | 109.5° | 109.5° |
| N3 | C9 | H9A | 109.4° | 109.5° |
| N3 | C9 | H9B | 109.4° | 109.4° |
| N3 | C10 | C7 | 106.5° | 106.4° |
| N3 | C10 | C11 | 122.5° | 120.3° |
| C7 | C4 | C5 | 122.5° | 121.1° |
| C4 | C7 | C8 | 128.7° | 124.8° |
| C4 | C7 | C10 | 127.2° | 127.4° |
| C4 | C5 | H5 | 118.4° | 119.6° |
| C12 | N4 | C13 | 118.6° | 123.0° |
| C12 | N4 | C11 | 116.7° | 118.8° |
| N4 | C12 | H12 | 109.5° | 109.5° |
| N4 | C12 | H12A | 109.5° | 109.4° |
| N4 | C12 | H12B | 109.5° | 109.4° |
| C13 | N4 | C11 | 124.7° | 118.1° |
| N4 | C13 | C14 | 119.5° | 125.6° |
| N4 | C11 | C10 | 118.1° | 118.7° |
| N4 | C11 | H11 | 107.3° | 107.0° |
| N4 | C11 | H11A | 107.3° | 107.2° |
| C8 | C7 | C10 | 104.0° | 107.8° |
| C7 | C8 | C20 | 128.7° | 125.8° |
| C7 | C10 | C11 | 131.0° | 133.3° |
| C8 | C20 | C22 | 120.1° | 117.5° |
| C8 | C20 | C21 | 119.9° | 117.5° |
| C8 | C20 | H20 | 115.5° | 115.6° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| C10 | C11 | H11 | 107.3° | 108.0° |
| C10 | C11 | H11A | 107.3° | 109.2° |
| H11 | C11 | H11A | 109.4° | 106.1° |
| H12 | C12 | H12A | 109.4° | 109.4° |
| H12 | C12 | H12B | 109.4° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| C13 | C14 | C15 | 116.7° | 112.2° |
| C13 | C14 | C19 | 123.4° | 130.0° |
| C15 | C14 | C19 | 119.7° | 117.7° |
| C14 | C15 | C16 | 121.1° | 123.0° |
| C14 | C15 | H15 | 119.4° | 117.5° |
| C14 | C19 | C18 | 118.4° | 118.6° |
| C16 | C15 | H15 | 119.5° | 119.5° |
| C15 | C16 | C17 | 118.2° | 118.9° |
| C15 | C16 | H16 | 120.9° | 121.0° |
| C17 | C16 | H16 | 120.9° | 120.1° |
| C16 | C17 | C18 | 123.0° | 119.1° |
| C17 | C18 | C19 | 119.5° | 122.7° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C19 | C18 | H18 | 120.2° | 117.4° |
| C22 | C20 | C21 | 58.6° | 60.0° |
| C22 | C20 | H20 | 115.5° | 117.5° |
| C20 | C22 | C21 | 60.7° | 60.0° |
| C20 | C22 | H22 | 119.9° | 117.5° |
| C20 | C22 | H22A | 119.9° | 117.5° |
| C21 | C20 | H20 | 115.5° | 117.5° |
| C20 | C21 | C22 | 60.7° | 60.0° |
| C20 | C21 | H21 | 119.9° | 117.5° |
| C20 | C21 | H21A | 119.9° | 117.5° |
| C22 | C21 | H21 | 119.9° | 117.5° |
| C22 | C21 | H21A | 119.9° | 117.5° |
| C21 | C22 | H22 | 119.8° | 117.5° |
| C21 | C22 | H22A | 119.9° | 117.5° |
| H21 | C21 | H21A | 109.4° | 115.6° |
| H22 | C22 | H22A | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H | HA | 120.0° | 120.1° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 120.1° |
| C | C1 | O | C19 | 122.9° | 131.5° |
| C | C1 | O | H1 | 117.2° | 114.0° |
| C | C1 | O | C2 | 157.4° | 24.7° |
| C | C1 | C19 | H1 | 120.5° | 113.0° |
| C | C1 | C19 | C14 | 117.5° | 79.7° |
| C | C1 | C19 | C18 | 63.5° | 101.0° |
| H | C | HA | HB | 120.0° | 119.9° |
| H | C | C1 | O | 180.0° | 67.7° |
| H | C | C1 | C19 | 58.4° | 159.5° |
| H | C | C1 | H1 | 62.0° | 46.5° |
| HA | C | C1 | O | 60.0° | 172.3° |
| HA | C | C1 | C19 | 61.6° | 39.5° |
| HA | C | C1 | H1 | 178.0° | 73.5° |
| HB | C | C1 | O | 60.0° | 52.2° |
| HB | C | C1 | C19 | 178.4° | 80.6° |
| HB | C | C1 | H1 | 58.0° | 166.4° |
| F | C17 | C16 | C15 | 179.5° | 179.8° |
| F | C17 | C16 | C18 | 179.1° | 179.5° |
| F | C17 | C16 | H16 | 0.5° | 0.3° |
| F | C17 | C18 | C19 | 178.2° | 179.6° |
| F | C17 | C18 | H18 | 1.9° | 0.2° |
| C5 | N | C6 | N1 | 179.5° | 176.1° |
| C5 | N | C6 | C2 | 0.9° | 2.2° |
| N | C5 | C4 | C3 | 0.3° | 0.8° |
| N | C5 | C4 | C7 | 174.6° | 178.1° |
| N | C5 | C4 | H5 | 180.0° | 179.5° |
| N | C6 | C2 | O | 172.5° | 175.5° |
| N | C6 | N1 | C2 | 179.6° | 178.2° |
| N | C6 | N1 | HN1 | 0.0° | 178.3° |
| N | C6 | N1 | HN1A | 120.0° | 1.8° |
| N | C6 | C2 | C3 | 2.3° | 8.3° |
| C6 | N | C5 | C4 | 2.0° | 2.5° |
| C6 | N | C5 | H5 | 178.0° | 177.0° |
| O | C1 | C19 | H1 | 120.8° | 114.8° |
| C1 | O | C2 | C3 | 3.2° | 96.8° |
| C1 | O | C2 | C6 | 171.3° | 86.9° |
| O | C1 | C19 | C14 | 123.7° | 52.6° |
| O | C1 | C19 | C18 | 55.3° | 126.8° |
| C2 | O | C1 | C19 | 79.7° | 106.8° |
| C2 | O | C1 | H1 | 40.2° | 138.6° |
| O | C2 | C6 | N1 | 8.0° | 6.3° |
| O | C2 | C3 | C6 | 174.4° | 176.6° |
| O | C2 | C3 | C4 | 169.8° | 173.4° |
| O | C2 | C3 | H3 | 10.2° | 12.4° |
| C1 | C19 | C14 | C13 | 6.5° | 0.1° |
| C1 | C19 | C14 | C15 | 178.5° | 176.8° |
| C1 | C19 | C14 | C18 | 178.9° | 179.3° |
| C1 | C19 | C18 | C17 | 177.6° | 178.1° |
| C1 | C19 | C18 | H18 | 2.4° | 1.7° |
| H1 | C1 | C19 | C14 | 2.9° | 167.3° |
| H1 | C1 | C19 | C18 | 176.0° | 12.0° |
| C6 | N1 | HN1 | HN1A | 120.0° | 179.9° |
| N1 | C6 | C2 | C3 | 177.2° | 169.9° |
| HN1 | N1 | C6 | C2 | 179.6° | 0.1° |
| HN1A | N1 | C6 | C2 | 59.5° | 180.0° |
| O1 | C13 | N4 | C12 | 2.6° | 166.9° |
| O1 | C13 | N4 | C14 | 175.7° | 169.3° |
| O1 | C13 | N4 | C11 | 179.9° | 16.2° |
| O1 | C13 | C14 | C15 | 108.4° | 66.7° |
| O1 | C13 | C14 | C19 | 66.8° | 110.3° |
| C2 | C3 | C4 | H3 | 180.0° | 174.1° |
| C2 | C3 | C4 | C7 | 171.4° | 171.8° |
| C2 | C3 | C4 | C5 | 3.6° | 5.5° |
| C6 | C2 | C3 | C4 | 4.6° | 10.0° |
| C6 | C2 | C3 | H3 | 175.4° | 164.2° |
| N2 | N3 | C9 | C10 | 177.9° | 179.7° |
| N3 | N2 | C8 | C7 | 0.5° | 0.5° |
| N2 | N3 | C10 | C7 | 3.0° | 1.7° |
| N3 | N2 | C8 | C20 | 179.6° | 179.8° |
| N2 | N3 | C9 | H9 | 0.0° | 90.0° |
| N2 | N3 | C9 | H9A | 120.0° | 150.0° |
| N2 | N3 | C9 | H9B | 120.0° | 30.1° |
| N2 | N3 | C10 | C11 | 174.9° | 176.6° |
| C8 | N2 | N3 | C9 | 176.1° | 179.5° |
| C8 | N2 | N3 | C10 | 2.1° | 0.8° |
| N2 | C8 | C7 | C4 | 174.5° | 179.7° |
| N2 | C8 | C7 | C20 | 179.9° | 179.3° |
| N2 | C8 | C7 | C10 | 1.3° | 1.6° |
| N2 | C8 | C20 | C22 | 2.6° | 8.7° |
| N2 | C8 | C20 | C21 | 66.2° | 59.9° |
| N2 | C8 | C20 | H20 | 148.4° | 154.3° |
| C3 | C4 | C7 | C5 | 174.8° | 177.2° |
| C3 | C4 | C5 | H5 | 179.7° | 178.7° |
| C3 | C4 | C7 | C8 | 146.4° | 125.0° |
| C3 | C4 | C7 | C10 | 38.7° | 56.5° |
| H3 | C3 | C4 | C7 | 8.6° | 14.1° |
| H3 | C3 | C4 | C5 | 176.3° | 168.6° |
| C9 | N3 | C10 | C7 | 175.1° | 178.6° |
| N3 | C9 | H9 | H9A | 120.0° | 120.0° |
| N3 | C9 | H9 | H9B | 120.0° | 120.0° |
| N3 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | N3 | C10 | C11 | 7.0° | 3.1° |
| N3 | C10 | C7 | C4 | 173.4° | 179.3° |
| N3 | C10 | C11 | N4 | 97.2° | 164.5° |
| N3 | C10 | C7 | C8 | 2.5° | 2.0° |
| N3 | C10 | C7 | C11 | 177.6° | 178.0° |
| C10 | N3 | C9 | H9 | 177.9° | 89.7° |
| C10 | N3 | C9 | H9A | 58.0° | 30.3° |
| C10 | N3 | C9 | H9B | 62.0° | 150.3° |
| N3 | C10 | C11 | H11 | 141.6° | 73.6° |
| N3 | C10 | C11 | H11A | 24.1° | 41.3° |
| C7 | C4 | C5 | H5 | 5.4° | 1.4° |
| C4 | C7 | C8 | C10 | 175.8° | 178.7° |
| C4 | C7 | C8 | C20 | 5.5° | 0.4° |
| C4 | C7 | C10 | C11 | 8.9° | 2.7° |
| C5 | C4 | C7 | C8 | 38.8° | 57.7° |
| C5 | C4 | C7 | C10 | 136.1° | 120.8° |
| C12 | N4 | C13 | C11 | 177.5° | 176.8° |
| C12 | N4 | C11 | C10 | 49.1° | 109.8° |
| C12 | N4 | C11 | H11 | 170.4° | 12.6° |
| C12 | N4 | C11 | H11A | 72.2° | 126.0° |
| N4 | C12 | H12 | H12A | 120.0° | 120.0° |
| N4 | C12 | H12 | H12B | 120.0° | 120.0° |
| N4 | C12 | H12A | H12B | 120.0° | 120.0° |
| C12 | N4 | C13 | C14 | 173.1° | 23.8° |
| C13 | N4 | C11 | C10 | 133.4° | 73.3° |
| C13 | N4 | C11 | H11 | 12.1° | 164.4° |
| C13 | N4 | C11 | H11A | 105.3° | 50.9° |
| C13 | N4 | C12 | H12 | 180.0° | 5.3° |
| C13 | N4 | C12 | H12A | 60.0° | 125.3° |
| C13 | N4 | C12 | H12B | 60.0° | 114.7° |
| N4 | C13 | C14 | C15 | 67.6° | 102.2° |
| N4 | C13 | C14 | C19 | 117.2° | 80.7° |
| N4 | C11 | C10 | C7 | 80.1° | 17.7° |
| N4 | C11 | C10 | H11 | 121.3° | 121.8° |
| N4 | C11 | C10 | H11A | 121.3° | 123.2° |
| N4 | C11 | H11 | H11A | 116.0° | 114.2° |
| C11 | N4 | C12 | H12 | 2.3° | 171.5° |
| C11 | N4 | C12 | H12A | 117.7° | 51.5° |
| C11 | N4 | C12 | H12B | 122.3° | 68.5° |
| C11 | N4 | C13 | C14 | 4.3° | 153.0° |
| C8 | C7 | C10 | C11 | 175.2° | 176.0° |
| C7 | C8 | C20 | C22 | 177.3° | 170.5° |
| C7 | C8 | C20 | C21 | 113.9° | 120.8° |
| C7 | C8 | C20 | H20 | 31.5° | 24.9° |
| C10 | C7 | C8 | C20 | 178.6° | 179.1° |
| C7 | C10 | C11 | H11 | 41.1° | 104.1° |
| C7 | C10 | C11 | H11A | 158.6° | 140.9° |
| C8 | C20 | C22 | C21 | 108.7° | 107.5° |
| C8 | C20 | C22 | H20 | 145.8° | 145.0° |
| C8 | C20 | C21 | H20 | 145.4° | 145.1° |
| C8 | C20 | C21 | H21 | 141.2° | 145.1° |
| C8 | C20 | C21 | H21A | 0.6° | 0.1° |
| C8 | C20 | C22 | H22 | 0.9° | 0.1° |
| C8 | C20 | C22 | H22A | 141.7° | 145.0° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| C10 | C11 | H11 | H11A | 116.1° | 117.0° |
| H12 | C12 | H12A | H12B | 119.9° | 120.0° |
| C13 | C14 | C15 | C19 | 175.4° | 177.5° |
| C13 | C14 | C15 | C16 | 176.2° | 179.9° |
| C13 | C14 | C15 | H15 | 3.8° | 0.2° |
| C13 | C14 | C19 | C18 | 174.6° | 179.4° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.2° | 1.0° |
| C14 | C15 | C16 | H16 | 178.7° | 179.0° |
| C15 | C14 | C19 | C18 | 0.5° | 2.5° |
| C19 | C14 | C15 | C16 | 0.8° | 2.4° |
| C19 | C14 | C15 | H15 | 179.2° | 177.7° |
| C14 | C19 | C18 | C17 | 1.4° | 1.3° |
| C14 | C19 | C18 | H18 | 178.6° | 178.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| H15 | C15 | C16 | C17 | 178.8° | 179.1° |
| H15 | C15 | C16 | H16 | 1.3° | 1.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.1° |
| C16 | C17 | C18 | H18 | 179.0° | 179.7° |
| H16 | C16 | C17 | C18 | 179.7° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C22 | C20 | C21 | H20 | 105.5° | 107.5° |
| C20 | C22 | C21 | H22 | 109.6° | 107.5° |
| C20 | C22 | C21 | H22A | 109.7° | 107.5° |
| C20 | C22 | C21 | H21 | 109.7° | 107.5° |
| C20 | C22 | C21 | H21A | 109.7° | 107.5° |
| C20 | C22 | H22 | H22A | 144.4° | 145.7° |
| C20 | C21 | H21 | H21A | 144.4° | 145.7° |
| H20 | C20 | C21 | H21 | 4.1° | 0.0° |
| H20 | C20 | C21 | H21A | 144.8° | 145.0° |
| H20 | C20 | C22 | H22 | 144.8° | 145.0° |
| H20 | C20 | C22 | H22A | 4.1° | 0.0° |
| C22 | C21 | H21 | H21A | 144.3° | 145.7° |
| C21 | C22 | H22 | H22A | 144.3° | 145.7° |
| H21 | C21 | C22 | H22 | 140.7° | 145.0° |
| H21 | C21 | C22 | H22A | 0.0° | 0.0° |
| H21A | C21 | C22 | H22 | 0.0° | 0.0° |
| H21A | C21 | C22 | H22A | 140.6° | 145.0° |
