RTJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | trip | 1.17Å | 1.18Å | |
| N2 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| F1 | C6 | sing | 1.35Å | 1.35Å | |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C14 | N4 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N4 | sing | 1.40Å | 1.42Å | |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| N4 | C11 | sing | 1.35Å | 1.37Å | |
| N3 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N5 | sing | 1.38Å | 1.36Å | |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.36Å | |
| C4 | F2 | sing | 1.35Å | 1.34Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N5 | C12 | sing | 1.47Å | 1.48Å | |
| N5 | C17 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C18 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.05Å | 1.06Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 178.0° | 180.0° |
| C15 | C16 | H12 | 180.0° | 180.0° |
| C8 | N2 | C7 | 118.2° | 120.8° |
| N2 | C8 | C9 | 122.0° | 118.9° |
| N2 | C8 | H3 | 119.0° | 120.5° |
| N2 | C7 | N1 | 116.9° | 119.0° |
| N2 | C7 | N3 | 124.8° | 122.0° |
| C15 | C14 | N4 | 113.7° | 109.5° |
| C15 | C14 | H1 | 108.4° | 109.5° |
| C15 | C14 | H2 | 108.4° | 109.5° |
| C8 | C9 | N4 | 123.8° | 121.3° |
| C8 | C9 | C10 | 116.0° | 118.9° |
| C9 | C8 | H3 | 119.0° | 120.6° |
| C7 | N1 | C2 | 131.2° | 119.9° |
| N1 | C7 | N3 | 118.3° | 119.0° |
| C7 | N1 | H8 | 114.4° | 120.0° |
| N1 | C2 | C1 | 117.4° | 120.0° |
| N1 | C2 | C3 | 122.7° | 120.0° |
| C2 | N1 | H8 | 114.4° | 120.0° |
| C2 | C1 | C6 | 119.2° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.0° |
| C2 | C1 | H10 | 120.4° | 120.0° |
| C1 | C6 | F1 | 119.2° | 120.0° |
| C1 | C6 | C5 | 122.1° | 120.0° |
| C6 | C1 | H10 | 120.4° | 120.0° |
| F1 | C6 | C5 | 118.6° | 120.0° |
| C7 | N3 | C10 | 117.6° | 120.4° |
| C14 | N4 | C9 | 120.0° | 120.9° |
| C14 | N4 | C11 | 118.8° | 120.9° |
| N4 | C14 | H1 | 108.4° | 109.5° |
| N4 | C14 | H2 | 108.4° | 109.5° |
| C2 | C3 | C4 | 119.0° | 120.0° |
| C2 | C3 | H9 | 120.5° | 120.0° |
| C6 | C5 | C4 | 117.4° | 120.0° |
| C6 | C5 | O2 | 122.6° | 120.0° |
| N4 | C9 | C10 | 120.1° | 119.7° |
| C9 | N4 | C11 | 121.2° | 118.2° |
| C9 | C10 | N3 | 121.4° | 118.8° |
| C9 | C10 | N5 | 120.3° | 120.3° |
| N4 | C11 | O1 | 122.3° | 120.3° |
| N4 | C11 | C12 | 117.9° | 119.4° |
| N3 | C10 | N5 | 118.2° | 120.9° |
| C3 | C4 | C5 | 122.3° | 120.0° |
| C3 | C4 | F2 | 119.8° | 120.0° |
| C4 | C3 | H9 | 120.5° | 120.0° |
| C10 | N5 | C12 | 119.0° | 112.1° |
| C10 | N5 | C17 | 121.5° | 111.0° |
| C4 | C5 | O2 | 120.0° | 120.0° |
| C5 | C4 | F2 | 117.9° | 120.0° |
| C5 | O2 | H11 | 109.5° | 114.0° |
| O1 | C11 | C12 | 119.7° | 120.3° |
| C11 | C12 | N5 | 113.6° | 110.2° |
| C11 | C12 | C13 | 110.6° | 109.4° |
| C11 | C12 | H4 | 107.1° | 109.3° |
| C12 | N5 | C17 | 119.5° | 110.8° |
| N5 | C12 | C13 | 110.6° | 109.4° |
| N5 | C12 | H4 | 107.6° | 109.2° |
| N5 | C17 | C18 | 112.8° | 109.5° |
| N5 | C17 | H13 | 108.7° | 109.5° |
| N5 | C17 | H14 | 108.6° | 109.5° |
| C13 | C12 | H4 | 107.1° | 109.3° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C17 | C18 | C19 | 119.4° | 117.5° |
| C17 | C18 | C20 | 119.2° | 117.5° |
| C18 | C17 | H13 | 108.6° | 109.5° |
| C18 | C17 | H14 | 108.6° | 109.5° |
| C17 | C18 | H15 | 115.6° | 115.5° |
| C19 | C18 | C20 | 59.8° | 60.0° |
| C18 | C19 | C20 | 60.1° | 60.0° |
| C19 | C18 | H15 | 115.7° | 117.5° |
| C18 | C19 | H16 | 120.0° | 117.5° |
| C18 | C19 | H17 | 120.0° | 117.5° |
| C18 | C20 | C19 | 60.1° | 60.0° |
| C20 | C18 | H15 | 115.7° | 117.5° |
| C18 | C20 | H18 | 120.0° | 117.5° |
| C18 | C20 | H19 | 120.0° | 117.5° |
| C20 | C19 | H16 | 120.0° | 117.5° |
| C20 | C19 | H17 | 120.0° | 117.5° |
| C19 | C20 | H18 | 120.0° | 117.5° |
| C19 | C20 | H19 | 120.0° | 117.5° |
| H1 | C14 | H2 | 109.5° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H5 | C13 | H7 | 109.5° | 109.4° |
| H6 | C13 | H7 | 109.4° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 115.6° |
| H18 | C20 | H19 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | N4 | 15.0° | 69.7° |
| C16 | C15 | C14 | H1 | 105.6° | 50.3° |
| C16 | C15 | C14 | H2 | 135.6° | 170.3° |
| N2 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | N2 | C7 | N1 | 179.1° | 179.9° |
| C8 | N2 | C7 | N3 | 0.5° | 0.2° |
| N2 | C8 | C9 | N4 | 179.1° | 179.9° |
| N2 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | N2 | C8 | C9 | 0.8° | 0.1° |
| N2 | C7 | N1 | N3 | 179.6° | 179.9° |
| N2 | C7 | N1 | C2 | 164.2° | 4.0° |
| N2 | C7 | N3 | C10 | 0.6° | 0.1° |
| C7 | N2 | C8 | H3 | 179.1° | 179.9° |
| N2 | C7 | N1 | H8 | 15.8° | 176.0° |
| C15 | C14 | N4 | H1 | 120.6° | 120.1° |
| C15 | C14 | N4 | H2 | 120.6° | 120.0° |
| C15 | C14 | N4 | C9 | 73.0° | 90.0° |
| C15 | C14 | N4 | C11 | 107.2° | 90.0° |
| C15 | C14 | H1 | H2 | 118.1° | 120.0° |
| C14 | C15 | C16 | H12 | 173.6° | 47.7° |
| C8 | C9 | N4 | C14 | 3.3° | 17.7° |
| C8 | C9 | N4 | C10 | 179.2° | 179.9° |
| C8 | C9 | N4 | C11 | 176.5° | 162.3° |
| C8 | C9 | C10 | N3 | 1.0° | 0.2° |
| C8 | C9 | C10 | N5 | 179.8° | 179.5° |
| C7 | N1 | C2 | H8 | 180.0° | 179.9° |
| C7 | N1 | C2 | C1 | 149.2° | 146.0° |
| C7 | N1 | C2 | C3 | 31.4° | 34.3° |
| N1 | C7 | N3 | C10 | 179.8° | 180.0° |
| N1 | C2 | C1 | C3 | 179.4° | 179.7° |
| N1 | C2 | C1 | C6 | 179.8° | 180.0° |
| C2 | N1 | C7 | N3 | 16.2° | 175.9° |
| N1 | C2 | C3 | C4 | 179.0° | 179.7° |
| N1 | C2 | C3 | H9 | 1.0° | 0.4° |
| N1 | C2 | C1 | H10 | 0.2° | 0.2° |
| C2 | C1 | C6 | H10 | 180.0° | 179.8° |
| C2 | C1 | C6 | F1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.1° | 0.2° |
| C1 | C2 | C3 | C4 | 1.7° | 0.1° |
| C1 | C2 | N1 | H8 | 30.8° | 34.0° |
| C1 | C2 | C3 | H9 | 178.4° | 180.0° |
| C1 | C6 | F1 | C5 | 178.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C1 | C6 | C5 | C4 | 1.4° | 0.2° |
| C1 | C6 | C5 | O2 | 179.5° | 180.0° |
| F1 | C6 | C5 | C4 | 179.8° | 179.9° |
| F1 | C6 | C5 | O2 | 0.6° | 0.1° |
| F1 | C6 | C1 | H10 | 0.0° | 0.1° |
| C7 | N3 | C10 | C9 | 1.4° | 0.1° |
| C7 | N3 | C10 | N5 | 179.8° | 179.6° |
| N3 | C7 | N1 | H8 | 163.8° | 4.0° |
| C14 | N4 | C9 | C11 | 179.8° | 179.9° |
| C14 | N4 | C9 | C10 | 177.6° | 162.3° |
| C14 | N4 | C11 | O1 | 10.3° | 1.2° |
| C14 | N4 | C11 | C12 | 167.7° | 179.0° |
| N4 | C14 | H1 | H2 | 118.1° | 119.9° |
| C2 | C3 | C4 | H9 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.3° |
| C2 | C3 | C4 | F2 | 179.9° | 179.9° |
| C3 | C2 | N1 | H8 | 148.6° | 145.6° |
| C3 | C2 | C1 | H10 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.1° | 0.4° |
| C6 | C5 | C4 | O2 | 179.2° | 179.9° |
| C6 | C5 | C4 | F2 | 178.6° | 180.0° |
| C5 | C6 | C1 | H10 | 178.9° | 180.0° |
| C6 | C5 | O2 | H11 | 180.0° | 90.1° |
| N4 | C9 | C10 | N3 | 179.7° | 179.8° |
| N4 | C9 | C10 | N5 | 0.9° | 0.6° |
| C9 | N4 | C11 | O1 | 169.9° | 178.7° |
| C9 | N4 | C11 | C12 | 12.1° | 1.1° |
| C9 | N4 | C14 | H1 | 166.4° | 150.0° |
| C9 | N4 | C14 | H2 | 47.6° | 30.0° |
| N4 | C9 | C8 | H3 | 0.9° | 0.1° |
| C10 | C9 | N4 | C11 | 2.7° | 17.6° |
| C9 | C10 | N3 | N5 | 178.8° | 179.6° |
| C9 | C10 | N5 | C12 | 19.6° | 35.6° |
| C9 | C10 | N5 | C17 | 161.2° | 160.2° |
| C10 | C9 | C8 | H3 | 179.9° | 179.9° |
| N4 | C11 | O1 | C12 | 178.0° | 179.8° |
| N4 | C11 | C12 | N5 | 28.8° | 34.8° |
| N4 | C11 | C12 | C13 | 96.2° | 155.1° |
| C11 | N4 | C14 | H1 | 13.4° | 30.1° |
| C11 | N4 | C14 | H2 | 132.2° | 150.0° |
| N4 | C11 | C12 | H4 | 147.4° | 85.2° |
| N3 | C10 | N5 | C12 | 161.5° | 144.7° |
| N3 | C10 | N5 | C17 | 17.6° | 20.2° |
| C3 | C4 | C5 | F2 | 178.7° | 179.6° |
| C3 | C4 | C5 | O2 | 179.3° | 179.7° |
| C10 | N5 | C12 | C11 | 32.8° | 50.5° |
| C10 | N5 | C12 | C17 | 179.2° | 124.7° |
| C10 | N5 | C12 | C13 | 92.2° | 170.8° |
| C10 | N5 | C17 | C18 | 84.0° | 64.0° |
| C10 | N5 | C12 | H4 | 151.1° | 69.6° |
| C10 | N5 | C17 | H13 | 36.5° | 176.0° |
| C10 | N5 | C17 | H14 | 155.6° | 56.0° |
| C5 | C4 | C3 | H9 | 178.6° | 179.6° |
| C4 | C5 | O2 | H11 | 0.8° | 90.0° |
| O2 | C5 | C4 | F2 | 0.6° | 0.1° |
| F2 | C4 | C3 | H9 | 0.0° | 0.0° |
| O1 | C11 | C12 | N5 | 153.1° | 145.0° |
| O1 | C11 | C12 | C13 | 81.9° | 24.7° |
| O1 | C11 | C12 | H4 | 34.5° | 95.0° |
| C11 | C12 | N5 | C13 | 125.0° | 120.3° |
| C11 | C12 | N5 | H4 | 118.3° | 120.1° |
| C11 | C12 | N5 | C17 | 148.0° | 175.1° |
| C11 | C12 | C13 | H4 | 116.4° | 119.7° |
| C11 | C12 | C13 | H5 | 180.0° | 60.0° |
| C11 | C12 | C13 | H6 | 60.0° | 180.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| N5 | C12 | C13 | H4 | 117.0° | 119.5° |
| C12 | N5 | C17 | C18 | 95.2° | 61.3° |
| N5 | C12 | C13 | H5 | 53.3° | 60.8° |
| N5 | C12 | C13 | H6 | 173.4° | 59.2° |
| N5 | C12 | C13 | H7 | 66.7° | 179.2° |
| C12 | N5 | C17 | H13 | 144.3° | 58.8° |
| C12 | N5 | C17 | H14 | 25.3° | 178.7° |
| C17 | N5 | C12 | C13 | 87.0° | 64.6° |
| N5 | C17 | C18 | H13 | 120.5° | 120.1° |
| N5 | C17 | C18 | H14 | 120.5° | 120.0° |
| N5 | C17 | C18 | C19 | 169.6° | 177.3° |
| N5 | C17 | C18 | C20 | 99.8° | 114.0° |
| C17 | N5 | C12 | H4 | 29.7° | 55.0° |
| N5 | C17 | H13 | H14 | 118.5° | 120.0° |
| N5 | C17 | C18 | H15 | 45.1° | 31.7° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 108.6° | 107.5° |
| C17 | C18 | C19 | H15 | 145.3° | 145.0° |
| C17 | C18 | C20 | H15 | 144.9° | 145.0° |
| C18 | C17 | H13 | H14 | 118.5° | 120.0° |
| C17 | C18 | C19 | H16 | 141.9° | 145.0° |
| C17 | C18 | C19 | H17 | 0.9° | 0.0° |
| C17 | C18 | C20 | H18 | 0.5° | 0.0° |
| C17 | C18 | C20 | H19 | 141.5° | 145.0° |
| C19 | C18 | C20 | H15 | 106.0° | 107.5° |
| C18 | C19 | C20 | H16 | 109.5° | 107.5° |
| C18 | C19 | C20 | H17 | 109.5° | 107.4° |
| C19 | C18 | C17 | H13 | 69.9° | 57.3° |
| C19 | C18 | C17 | H14 | 49.1° | 62.7° |
| C18 | C19 | H16 | H17 | 144.7° | 145.7° |
| C19 | C18 | C20 | H18 | 109.5° | 107.5° |
| C19 | C18 | C20 | H19 | 109.5° | 107.5° |
| C20 | C18 | C17 | H13 | 139.7° | 125.9° |
| C20 | C18 | C17 | H14 | 20.6° | 6.0° |
| C18 | C20 | H18 | H19 | 144.7° | 145.7° |
| C20 | C19 | H16 | H17 | 144.7° | 145.7° |
| C19 | C20 | H18 | H19 | 144.7° | 145.7° |
| H4 | C12 | C13 | H5 | 63.6° | 179.7° |
| H4 | C12 | C13 | H6 | 56.4° | 60.4° |
| H4 | C12 | C13 | H7 | 176.4° | 59.7° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H13 | C17 | C18 | H15 | 75.4° | 88.4° |
| H14 | C17 | C18 | H15 | 165.6° | 151.7° |
| H15 | C18 | C19 | H16 | 3.4° | 0.0° |
| H15 | C18 | C19 | H17 | 144.5° | 145.0° |
| H15 | C18 | C20 | H18 | 144.4° | 145.0° |
| H15 | C18 | C20 | H19 | 3.4° | 0.0° |
| H16 | C19 | C20 | H18 | 141.0° | 145.0° |
| H16 | C19 | C20 | H19 | 0.0° | 0.0° |
| H17 | C19 | C20 | H18 | 0.0° | 0.0° |
| H17 | C19 | C20 | H19 | 141.0° | 145.1° |
