JRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.54Å | 1.52Å | |
| C1 | N1 | sing | 1.49Å | 1.47Å | |
| C4 | F1 | sing | 1.40Å | 1.40Å | |
| C4 | C3 | sing | 1.54Å | 1.52Å | |
| N1 | C2 | sing | 1.49Å | 1.47Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | N2 | sing | 1.47Å | 1.45Å | |
| N2 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.47Å | 1.46Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C8 | sing | 1.43Å | 1.44Å | |
| N3 | C7 | sing | 1.47Å | 1.46Å | |
| N3 | C11 | sing | 1.39Å | 1.40Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C20 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.46Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | N5 | trip | 1.14Å | 1.15Å | |
| C15 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C17 | C19 | doub | 1.37Å | 1.36Å | Aromatic |
| N4 | C18 | doub | 1.31Å | 1.32Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 1.01Å | 1.00Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | N1 | 104.9° | 104.6° |
| C1 | C4 | F1 | 110.8° | 110.3° |
| C1 | C4 | C3 | 103.8° | 105.1° |
| C4 | C1 | H1 | 110.6° | 110.4° |
| C4 | C1 | H2 | 110.6° | 110.4° |
| C1 | C4 | H14 | 109.6° | 110.4° |
| C1 | N1 | C2 | 102.2° | 104.2° |
| N1 | C1 | H1 | 110.6° | 110.4° |
| N1 | C1 | H2 | 110.6° | 110.4° |
| C1 | N1 | H21 | 111.2° | 111.0° |
| F1 | C4 | C3 | 111.5° | 110.3° |
| F1 | C4 | H14 | 111.3° | 110.3° |
| C4 | C3 | C2 | 104.3° | 105.0° |
| C4 | C3 | N2 | 113.7° | 110.3° |
| C4 | C3 | H13 | 107.9° | 110.4° |
| C3 | C4 | H14 | 109.5° | 110.4° |
| N1 | C2 | C3 | 100.7° | 104.6° |
| N1 | C2 | H11 | 111.6° | 110.4° |
| N1 | C2 | H12 | 111.6° | 110.5° |
| C2 | N1 | H21 | 111.2° | 111.0° |
| C2 | C3 | N2 | 114.0° | 110.3° |
| C3 | C2 | H11 | 111.6° | 110.4° |
| C3 | C2 | H12 | 111.6° | 110.4° |
| C2 | C3 | H13 | 107.8° | 110.3° |
| C3 | N2 | C9 | 123.0° | 120.0° |
| N2 | C3 | H13 | 108.8° | 110.3° |
| C3 | N2 | H23 | 118.5° | 120.0° |
| N2 | C9 | O2 | 123.7° | 120.0° |
| N2 | C9 | C5 | 116.6° | 120.0° |
| C9 | N2 | H23 | 118.5° | 120.1° |
| O2 | C9 | C5 | 119.7° | 120.0° |
| C9 | C5 | C6 | 112.1° | 109.5° |
| C9 | C5 | O1 | 106.3° | 109.5° |
| C9 | C5 | H15 | 108.8° | 109.5° |
| C5 | C6 | N3 | 109.9° | 109.2° |
| C6 | C5 | O1 | 111.2° | 109.3° |
| C6 | C5 | H15 | 108.6° | 109.5° |
| C5 | C6 | H16 | 109.4° | 109.5° |
| C5 | C6 | H17 | 109.4° | 109.5° |
| C6 | N3 | C7 | 112.2° | 110.7° |
| C6 | N3 | C11 | 123.3° | 111.0° |
| N3 | C6 | H16 | 109.4° | 109.5° |
| N3 | C6 | H17 | 109.4° | 109.5° |
| C5 | O1 | C8 | 113.3° | 113.8° |
| O1 | C5 | H15 | 109.8° | 109.5° |
| O1 | C8 | C7 | 108.5° | 109.2° |
| O1 | C8 | C10 | 106.8° | 109.5° |
| O1 | C8 | H20 | 110.0° | 109.5° |
| C7 | N3 | C11 | 124.2° | 111.0° |
| N3 | C7 | C8 | 109.8° | 109.3° |
| N3 | C7 | H18 | 109.4° | 109.5° |
| N3 | C7 | H19 | 109.4° | 109.5° |
| N3 | C11 | C12 | 120.1° | 119.9° |
| N3 | C11 | C16 | 121.0° | 119.8° |
| C11 | C12 | C13 | 121.8° | 121.5° |
| C12 | C11 | C16 | 118.9° | 120.3° |
| C11 | C12 | H6 | 119.1° | 119.3° |
| C12 | C13 | C14 | 120.8° | 120.8° |
| C13 | C12 | H6 | 119.1° | 119.2° |
| C12 | C13 | H7 | 119.6° | 119.7° |
| C7 | C8 | C10 | 113.5° | 109.5° |
| C8 | C7 | H18 | 109.4° | 109.5° |
| C8 | C7 | H19 | 109.4° | 109.5° |
| C7 | C8 | H20 | 109.0° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.5° |
| C8 | C10 | H4 | 109.5° | 109.4° |
| C8 | C10 | H5 | 109.5° | 109.5° |
| C10 | C8 | H20 | 109.0° | 109.6° |
| C11 | C16 | C15 | 119.1° | 119.7° |
| C11 | C16 | C17 | 123.2° | 121.4° |
| C13 | C14 | C20 | 120.3° | 120.5° |
| C13 | C14 | C15 | 119.8° | 119.0° |
| C14 | C13 | H7 | 119.6° | 119.6° |
| C20 | C14 | C15 | 119.9° | 120.5° |
| C14 | C20 | N5 | 178.0° | 180.0° |
| C14 | C15 | C16 | 119.6° | 118.7° |
| C14 | C15 | N4 | 118.4° | 121.2° |
| C15 | C16 | C17 | 117.7° | 118.9° |
| C16 | C15 | N4 | 121.9° | 120.1° |
| C16 | C17 | C19 | 119.7° | 118.1° |
| C16 | C17 | H8 | 120.2° | 120.9° |
| C15 | N4 | C18 | 117.7° | 121.2° |
| C17 | C19 | C18 | 118.6° | 119.9° |
| C19 | C17 | H8 | 120.2° | 120.9° |
| C17 | C19 | H10 | 120.7° | 120.0° |
| N4 | C18 | C19 | 124.4° | 121.6° |
| N4 | C18 | H9 | 117.8° | 119.1° |
| C19 | C18 | H9 | 117.8° | 119.2° |
| C18 | C19 | H10 | 120.7° | 120.1° |
| H1 | C1 | H2 | 109.5° | 110.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H5 | 109.4° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 110.4° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | N1 | H1 | 119.3° | 118.8° |
| C4 | C1 | N1 | H2 | 119.3° | 118.7° |
| C1 | C4 | F1 | C3 | 115.1° | 115.6° |
| C1 | C4 | F1 | H14 | 122.3° | 122.1° |
| C1 | C4 | C3 | H14 | 117.0° | 119.0° |
| C4 | C1 | N1 | C2 | 43.0° | 39.5° |
| C1 | C4 | C3 | C2 | 10.8° | 0.0° |
| C1 | C4 | C3 | N2 | 135.5° | 118.9° |
| C4 | C1 | H1 | H2 | 122.1° | 122.4° |
| C1 | C4 | C3 | H13 | 103.7° | 118.9° |
| C4 | C1 | N1 | H21 | 161.8° | 159.1° |
| N1 | C1 | C4 | F1 | 138.8° | 142.7° |
| N1 | C1 | C4 | C3 | 19.0° | 23.9° |
| C1 | N1 | C2 | H21 | 118.8° | 119.6° |
| C1 | N1 | C2 | C3 | 48.8° | 39.5° |
| N1 | C1 | H1 | H2 | 122.1° | 122.4° |
| C1 | N1 | C2 | H11 | 69.7° | 158.3° |
| C1 | N1 | C2 | H12 | 167.4° | 79.4° |
| N1 | C1 | C4 | H14 | 98.0° | 95.2° |
| F1 | C4 | C3 | H14 | 123.6° | 122.2° |
| F1 | C4 | C3 | C2 | 108.5° | 118.9° |
| F1 | C4 | C3 | N2 | 16.2° | 0.0° |
| F1 | C4 | C1 | H1 | 19.5° | 24.0° |
| F1 | C4 | C1 | H2 | 101.9° | 98.5° |
| F1 | C4 | C3 | H13 | 137.0° | 122.2° |
| C4 | C3 | C2 | N1 | 36.5° | 23.8° |
| C4 | C3 | C2 | N2 | 124.6° | 118.9° |
| C4 | C3 | C2 | H13 | 114.5° | 119.0° |
| C4 | C3 | N2 | H13 | 120.3° | 122.3° |
| C4 | C3 | N2 | C9 | 177.8° | 158.0° |
| C3 | C4 | C1 | H1 | 100.3° | 94.9° |
| C3 | C4 | C1 | H2 | 138.3° | 142.6° |
| C4 | C3 | C2 | H11 | 82.0° | 142.6° |
| C4 | C3 | C2 | H12 | 155.1° | 95.0° |
| C4 | C3 | N2 | H23 | 2.2° | 22.1° |
| N1 | C2 | C3 | H11 | 118.5° | 118.8° |
| N1 | C2 | C3 | H12 | 118.6° | 118.9° |
| N1 | C2 | C3 | N2 | 161.1° | 142.7° |
| C2 | N1 | C1 | H1 | 76.3° | 79.3° |
| C2 | N1 | C1 | H2 | 162.3° | 158.2° |
| N1 | C2 | H11 | H12 | 124.1° | 122.4° |
| N1 | C2 | C3 | H13 | 78.0° | 95.2° |
| C2 | C3 | N2 | H13 | 120.3° | 122.1° |
| C2 | C3 | N2 | C9 | 62.9° | 86.4° |
| C3 | C2 | H11 | H12 | 124.1° | 122.4° |
| C2 | C3 | C4 | H14 | 127.8° | 119.0° |
| C3 | C2 | N1 | H21 | 167.6° | 159.1° |
| C2 | C3 | N2 | H23 | 117.2° | 93.5° |
| C3 | N2 | C9 | H23 | 180.0° | 180.0° |
| C3 | N2 | C9 | O2 | 18.0° | 0.1° |
| C3 | N2 | C9 | C5 | 159.7° | 180.0° |
| N2 | C3 | C2 | H11 | 42.5° | 98.5° |
| N2 | C3 | C2 | H12 | 80.3° | 23.8° |
| N2 | C3 | C4 | H14 | 107.5° | 122.1° |
| N2 | C9 | O2 | C5 | 177.7° | 179.9° |
| N2 | C9 | C5 | C6 | 82.5° | 65.2° |
| N2 | C9 | C5 | O1 | 39.1° | 174.9° |
| C9 | N2 | C3 | H13 | 57.5° | 35.7° |
| N2 | C9 | C5 | H15 | 157.3° | 54.9° |
| O2 | C9 | C5 | C6 | 99.6° | 114.8° |
| O2 | C9 | C5 | O1 | 138.7° | 5.0° |
| O2 | C9 | C5 | H15 | 20.5° | 125.1° |
| O2 | C9 | N2 | H23 | 161.9° | 180.0° |
| C9 | C5 | C6 | O1 | 118.8° | 120.0° |
| C9 | C5 | C6 | H15 | 120.3° | 120.1° |
| C9 | C5 | C6 | N3 | 171.2° | 176.8° |
| C9 | C5 | O1 | H15 | 117.6° | 120.0° |
| C9 | C5 | O1 | C8 | 179.0° | 178.6° |
| C9 | C5 | C6 | H16 | 68.8° | 63.2° |
| C9 | C5 | C6 | H17 | 51.1° | 56.9° |
| C5 | C9 | N2 | H23 | 20.3° | 0.1° |
| C5 | C6 | N3 | H16 | 120.1° | 119.9° |
| C5 | C6 | N3 | H17 | 120.1° | 119.9° |
| C6 | C5 | O1 | H15 | 120.2° | 120.0° |
| C6 | C5 | O1 | C8 | 56.8° | 58.6° |
| C5 | C6 | N3 | C7 | 54.2° | 58.6° |
| C5 | C6 | N3 | C11 | 131.4° | 177.7° |
| C5 | C6 | H16 | H17 | 119.8° | 120.1° |
| N3 | C6 | C5 | O1 | 52.4° | 56.8° |
| C6 | N3 | C7 | C11 | 174.4° | 123.7° |
| C6 | N3 | C11 | C12 | 52.3° | 64.2° |
| C6 | N3 | C7 | C8 | 58.0° | 58.6° |
| C6 | N3 | C11 | C16 | 125.7° | 116.0° |
| N3 | C6 | C5 | H15 | 68.5° | 63.1° |
| N3 | C6 | H16 | H17 | 119.8° | 120.2° |
| C6 | N3 | C7 | H18 | 178.0° | 61.3° |
| C6 | N3 | C7 | H19 | 62.1° | 178.6° |
| C5 | O1 | C8 | C7 | 59.2° | 58.6° |
| C5 | O1 | C8 | C10 | 178.1° | 178.6° |
| O1 | C5 | C6 | H16 | 172.4° | 176.8° |
| O1 | C5 | C6 | H17 | 67.7° | 63.1° |
| C5 | O1 | C8 | H20 | 59.9° | 61.3° |
| O1 | C8 | C7 | N3 | 58.3° | 56.8° |
| O1 | C8 | C7 | C10 | 118.6° | 119.9° |
| O1 | C8 | C7 | H20 | 119.7° | 119.9° |
| O1 | C8 | C10 | H20 | 118.8° | 120.2° |
| O1 | C8 | C10 | H3 | 180.0° | 59.8° |
| O1 | C8 | C10 | H4 | 60.0° | 60.3° |
| O1 | C8 | C10 | H5 | 60.0° | 179.8° |
| C8 | O1 | C5 | H15 | 63.4° | 61.3° |
| O1 | C8 | C7 | H18 | 178.4° | 63.2° |
| O1 | C8 | C7 | H19 | 61.7° | 176.8° |
| C7 | N3 | C11 | C12 | 121.5° | 59.4° |
| N3 | C7 | C8 | H18 | 120.1° | 120.0° |
| N3 | C7 | C8 | H19 | 120.1° | 120.0° |
| N3 | C7 | C8 | C10 | 176.9° | 176.8° |
| C7 | N3 | C11 | C16 | 60.5° | 120.4° |
| C7 | N3 | C6 | H16 | 174.2° | 178.6° |
| C7 | N3 | C6 | H17 | 65.9° | 61.3° |
| N3 | C7 | H18 | H19 | 119.9° | 120.1° |
| N3 | C7 | C8 | H20 | 61.4° | 63.1° |
| N3 | C11 | C12 | C16 | 178.0° | 179.8° |
| N3 | C11 | C12 | C13 | 179.7° | 179.8° |
| C11 | N3 | C7 | C8 | 127.6° | 177.6° |
| N3 | C11 | C16 | C15 | 179.3° | 179.7° |
| N3 | C11 | C16 | C17 | 1.0° | 0.2° |
| N3 | C11 | C12 | H6 | 0.3° | 0.2° |
| C11 | N3 | C6 | H16 | 11.3° | 57.7° |
| C11 | N3 | C6 | H17 | 108.6° | 62.4° |
| C11 | N3 | C7 | H18 | 7.6° | 62.4° |
| C11 | N3 | C7 | H19 | 112.3° | 57.7° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C16 | C15 | 1.4° | 0.1° |
| C12 | C11 | C16 | C17 | 179.0° | 179.9° |
| C11 | C12 | C13 | H7 | 178.8° | 180.0° |
| C13 | C12 | C11 | C16 | 1.7° | 0.1° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C20 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C7 | C8 | C10 | H20 | 121.6° | 120.1° |
| C7 | C8 | C10 | H3 | 60.5° | 60.0° |
| C7 | C8 | C10 | H4 | 59.6° | 180.0° |
| C7 | C8 | C10 | H5 | 179.6° | 60.0° |
| C8 | C7 | H18 | H19 | 119.8° | 120.1° |
| C8 | C10 | H3 | H4 | 120.0° | 120.0° |
| C8 | C10 | H3 | H5 | 120.0° | 120.0° |
| C8 | C10 | H4 | H5 | 120.0° | 119.9° |
| C10 | C8 | C7 | H18 | 63.0° | 56.8° |
| C10 | C8 | C7 | H19 | 56.8° | 63.3° |
| C11 | C16 | C15 | C14 | 0.6° | 0.1° |
| C11 | C16 | C15 | C17 | 179.7° | 180.0° |
| C11 | C16 | C15 | N4 | 179.5° | 180.0° |
| C11 | C16 | C17 | C19 | 179.3° | 179.9° |
| C16 | C11 | C12 | H6 | 178.3° | 180.0° |
| C11 | C16 | C17 | H8 | 0.7° | 0.0° |
| C13 | C14 | C20 | C15 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C20 | N5 | 85.1° | 163.7° |
| C13 | C14 | C15 | N4 | 180.0° | 179.9° |
| C14 | C13 | C12 | H6 | 178.8° | 180.0° |
| C20 | C14 | C15 | C16 | 179.7° | 179.9° |
| C20 | C14 | C15 | N4 | 0.3° | 0.1° |
| C20 | C14 | C13 | H7 | 0.0° | 0.0° |
| C14 | C15 | C16 | N4 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 179.7° | 179.9° |
| C15 | C14 | C20 | N5 | 94.5° | 16.3° |
| C14 | C15 | N4 | C18 | 179.9° | 180.0° |
| C15 | C14 | C13 | H7 | 179.7° | 180.0° |
| C15 | C16 | C17 | C19 | 0.3° | 0.1° |
| C16 | C15 | N4 | C18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H8 | 179.7° | 179.9° |
| C17 | C16 | C15 | N4 | 0.2° | 0.1° |
| C16 | C17 | C19 | H8 | 180.0° | 179.9° |
| C16 | C17 | C19 | C18 | 0.3° | 0.1° |
| C16 | C17 | C19 | H10 | 179.7° | 180.0° |
| C15 | N4 | C18 | C19 | 0.0° | 0.1° |
| C15 | N4 | C18 | H9 | 180.0° | 179.9° |
| C17 | C19 | C18 | N4 | 0.1° | 0.0° |
| C17 | C19 | C18 | H10 | 180.0° | 179.9° |
| C17 | C19 | C18 | H9 | 179.8° | 179.9° |
| N4 | C18 | C19 | H9 | 180.0° | 180.0° |
| N4 | C18 | C19 | H10 | 179.9° | 179.9° |
| C18 | C19 | C17 | H8 | 179.7° | 180.0° |
| H1 | C1 | C4 | H14 | 142.7° | 146.0° |
| H1 | C1 | N1 | H21 | 42.5° | 40.3° |
| H2 | C1 | C4 | H14 | 21.3° | 23.6° |
| H2 | C1 | N1 | H21 | 78.9° | 82.2° |
| H3 | C10 | H4 | H5 | 119.9° | 120.0° |
| H3 | C10 | C8 | H20 | 61.1° | 179.9° |
| H4 | C10 | C8 | H20 | 178.8° | 59.9° |
| H5 | C10 | C8 | H20 | 58.8° | 60.0° |
| H6 | C12 | C13 | H7 | 1.2° | 0.1° |
| H8 | C17 | C19 | H10 | 0.3° | 0.2° |
| H9 | C18 | C19 | H10 | 0.2° | 0.1° |
| H11 | C2 | C3 | H13 | 163.4° | 23.7° |
| H11 | C2 | N1 | H21 | 49.1° | 82.1° |
| H12 | C2 | C3 | H13 | 40.5° | 146.0° |
| H12 | C2 | N1 | H21 | 73.8° | 40.2° |
| H13 | C3 | C4 | H14 | 13.4° | 0.1° |
| H13 | C3 | N2 | H23 | 122.5° | 144.3° |
| H15 | C5 | C6 | H16 | 51.5° | 56.8° |
| H15 | C5 | C6 | H17 | 171.4° | 176.9° |
| H18 | C7 | C8 | H20 | 58.6° | 176.9° |
| H19 | C7 | C8 | H20 | 178.5° | 56.9° |
