RT5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.38Å | 1.35Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C18 | C12 | sing | 1.52Å | 1.56Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | C12 | sing | 1.52Å | 1.56Å | |
| C1 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | N4 | sing | 1.49Å | 1.47Å | |
| N5 | C10 | sing | 1.33Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N2 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C10 | sing | 1.38Å | 1.35Å | |
| N4 | C14 | sing | 1.48Å | 1.46Å | |
| F2 | C13 | sing | 1.40Å | 1.35Å | |
| C10 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.54Å | 1.52Å | |
| O1 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | O2 | sing | 1.34Å | 1.22Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.45Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N5 | 116.7° | 118.8° |
| N1 | C1 | N2 | 117.3° | 118.7° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.1° |
| C17 | C18 | C12 | 88.8° | 86.6° |
| C18 | C17 | C16 | 88.3° | 87.3° |
| C18 | C17 | H13 | 114.5° | 113.6° |
| C18 | C17 | H14 | 114.5° | 113.6° |
| C17 | C18 | H16 | 114.4° | 113.7° |
| C17 | C18 | H15 | 114.4° | 113.6° |
| C18 | C12 | C16 | 85.9° | 88.5° |
| C18 | C12 | C11 | 115.3° | 116.0° |
| C18 | C12 | C13 | 113.7° | 116.2° |
| C12 | C18 | H16 | 114.4° | 113.7° |
| C12 | C18 | H15 | 114.4° | 113.7° |
| C17 | C16 | C12 | 88.4° | 86.7° |
| C17 | C16 | H12 | 114.4° | 113.7° |
| C17 | C16 | H11 | 114.5° | 113.8° |
| C16 | C17 | H13 | 114.5° | 113.6° |
| C16 | C17 | H14 | 114.5° | 113.6° |
| C16 | C12 | C11 | 119.0° | 116.0° |
| C16 | C12 | C13 | 115.7° | 116.2° |
| C12 | C16 | H12 | 114.5° | 113.7° |
| C12 | C16 | H11 | 114.4° | 113.7° |
| N5 | C1 | N2 | 126.0° | 122.4° |
| C1 | N5 | C10 | 119.9° | 120.8° |
| C1 | N2 | C2 | 114.5° | 120.8° |
| C12 | C11 | N4 | 102.1° | 103.1° |
| C11 | C12 | C13 | 106.5° | 104.4° |
| C12 | C11 | H8 | 111.3° | 110.6° |
| C12 | C11 | H7 | 111.3° | 110.7° |
| C11 | N4 | C10 | 124.5° | 111.0° |
| C11 | N4 | C14 | 109.4° | 106.0° |
| N4 | C11 | H8 | 111.3° | 110.7° |
| N4 | C11 | H7 | 111.3° | 110.7° |
| N5 | C10 | N4 | 115.1° | 120.8° |
| N5 | C10 | C3 | 118.9° | 118.5° |
| C12 | C13 | F2 | 107.2° | 110.4° |
| C12 | C13 | C15 | 114.5° | 110.4° |
| C12 | C13 | C14 | 103.0° | 104.8° |
| N2 | C2 | C3 | 124.7° | 118.5° |
| N2 | C2 | N3 | 126.0° | 133.1° |
| C10 | N4 | C14 | 124.7° | 111.0° |
| N4 | C10 | C3 | 125.8° | 120.7° |
| N4 | C14 | C13 | 99.8° | 107.0° |
| N4 | C14 | H9 | 111.8° | 109.9° |
| N4 | C14 | H10 | 111.9° | 110.1° |
| F2 | C13 | C15 | 105.4° | 110.3° |
| F2 | C13 | C14 | 109.7° | 110.5° |
| C10 | C3 | C2 | 116.0° | 118.9° |
| C10 | C3 | C4 | 138.0° | 134.5° |
| C15 | C13 | C14 | 116.8° | 110.4° |
| C13 | C15 | O1 | 115.8° | 120.0° |
| C13 | C15 | O2 | 119.1° | 120.0° |
| C13 | C14 | H9 | 111.8° | 110.0° |
| C13 | C14 | H10 | 111.8° | 109.9° |
| O1 | C15 | O2 | 125.1° | 120.0° |
| C15 | O2 | H17 | 109.5° | 117.0° |
| C3 | C2 | N3 | 109.3° | 108.4° |
| C2 | C3 | C4 | 106.0° | 106.6° |
| C2 | N3 | C5 | 109.2° | 110.4° |
| C2 | N3 | H3 | 125.4° | 124.8° |
| C3 | C4 | C5 | 106.4° | 106.3° |
| C3 | C4 | C9 | 135.2° | 133.7° |
| N3 | C5 | C4 | 109.1° | 108.3° |
| N3 | C5 | C6 | 129.5° | 132.4° |
| C5 | N3 | H3 | 125.4° | 124.8° |
| C5 | C4 | C9 | 118.4° | 120.0° |
| C4 | C5 | C6 | 121.4° | 119.3° |
| C4 | C9 | C8 | 120.1° | 119.8° |
| C4 | C9 | H6 | 119.9° | 120.1° |
| C5 | C6 | C7 | 117.9° | 120.0° |
| C5 | C6 | H4 | 121.1° | 119.9° |
| C9 | C8 | C7 | 119.7° | 120.2° |
| C9 | C8 | H5 | 120.2° | 119.9° |
| C8 | C9 | H6 | 120.0° | 120.1° |
| C6 | C7 | C8 | 122.4° | 120.5° |
| C6 | C7 | F1 | 119.1° | 119.7° |
| C7 | C6 | H4 | 121.0° | 120.0° |
| C8 | C7 | F1 | 118.5° | 119.8° |
| C7 | C8 | H5 | 120.1° | 119.9° |
| H8 | C11 | H7 | 109.5° | 110.8° |
| H9 | C14 | H10 | 109.5° | 109.9° |
| H12 | C16 | H11 | 109.5° | 112.9° |
| H13 | C17 | H14 | 109.5° | 112.8° |
| H16 | C18 | H15 | 109.5° | 113.0° |
| H2 | N1 | H1 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N5 | N2 | 179.6° | 179.7° |
| N1 | C1 | N5 | C10 | 178.6° | 179.7° |
| N1 | C1 | N2 | C2 | 179.7° | 179.7° |
| C1 | N1 | H2 | H1 | 120.0° | 180.0° |
| C17 | C18 | C12 | H16 | 116.3° | 114.4° |
| C17 | C18 | C12 | H15 | 116.3° | 114.4° |
| C18 | C17 | C16 | H13 | 116.2° | 114.7° |
| C18 | C17 | C16 | H14 | 116.2° | 114.7° |
| C17 | C18 | C12 | C16 | 21.8° | 24.7° |
| C17 | C18 | C12 | C11 | 142.0° | 93.6° |
| C17 | C18 | C12 | C13 | 94.6° | 143.3° |
| C18 | C17 | C16 | H12 | 138.4° | 138.9° |
| C18 | C17 | C16 | H11 | 94.1° | 90.0° |
| C18 | C17 | H13 | H14 | 130.1° | 131.2° |
| C17 | C18 | H16 | H15 | 129.8° | 131.5° |
| C18 | C12 | C16 | C11 | 116.8° | 118.3° |
| C18 | C12 | C16 | C13 | 114.4° | 118.6° |
| C18 | C12 | C11 | C13 | 127.1° | 129.1° |
| C18 | C12 | C11 | N4 | 122.9° | 165.1° |
| C18 | C12 | C13 | F2 | 34.0° | 30.8° |
| C18 | C12 | C13 | C15 | 82.5° | 91.4° |
| C18 | C12 | C13 | C14 | 149.7° | 149.7° |
| C18 | C12 | C11 | H8 | 118.3° | 76.5° |
| C18 | C12 | C11 | H7 | 4.1° | 46.6° |
| C18 | C12 | C16 | H12 | 137.9° | 139.1° |
| C18 | C12 | C16 | H11 | 94.7° | 89.8° |
| C12 | C18 | C17 | H13 | 94.1° | 90.1° |
| C12 | C18 | C17 | H14 | 138.4° | 139.1° |
| C12 | C18 | H16 | H15 | 129.9° | 131.5° |
| C17 | C16 | C12 | H12 | 116.2° | 114.4° |
| C17 | C16 | C12 | H11 | 116.3° | 114.5° |
| C17 | C16 | C12 | C11 | 138.4° | 93.6° |
| C17 | C16 | C12 | C13 | 92.7° | 143.3° |
| C17 | C16 | H12 | H11 | 130.0° | 131.5° |
| C16 | C17 | H13 | H14 | 130.1° | 131.0° |
| C16 | C17 | C18 | H16 | 94.2° | 90.0° |
| C16 | C17 | C18 | H15 | 138.5° | 138.9° |
| C16 | C12 | C11 | C13 | 132.9° | 129.1° |
| C16 | C12 | C11 | N4 | 137.2° | 93.1° |
| C16 | C12 | C13 | F2 | 131.2° | 132.8° |
| C16 | C12 | C13 | C15 | 14.7° | 10.6° |
| C16 | C12 | C13 | C14 | 113.1° | 108.2° |
| C16 | C12 | C11 | H8 | 18.4° | 25.2° |
| C16 | C12 | C11 | H7 | 104.0° | 148.4° |
| C12 | C16 | H12 | H11 | 130.0° | 131.5° |
| C12 | C16 | C17 | H13 | 94.1° | 90.2° |
| C12 | C16 | C17 | H14 | 138.3° | 139.2° |
| C16 | C12 | C18 | H16 | 94.6° | 89.7° |
| C16 | C12 | C18 | H15 | 138.1° | 139.1° |
| N5 | C1 | N2 | C2 | 0.6° | 0.0° |
| C1 | N5 | C10 | N4 | 176.8° | 180.0° |
| C1 | N5 | C10 | C3 | 2.3° | 0.0° |
| N5 | C1 | N1 | H2 | 0.0° | 0.0° |
| N5 | C1 | N1 | H1 | 120.0° | 180.0° |
| N2 | C1 | N5 | C10 | 1.8° | 0.0° |
| C1 | N2 | C2 | C3 | 0.1° | 0.0° |
| C1 | N2 | C2 | N3 | 179.8° | 180.0° |
| N2 | C1 | N1 | H2 | 179.6° | 179.7° |
| N2 | C1 | N1 | H1 | 59.6° | 0.3° |
| C12 | C11 | N4 | H8 | 118.8° | 118.3° |
| C12 | C11 | N4 | H7 | 118.8° | 118.4° |
| C12 | C11 | N4 | C10 | 135.8° | 158.4° |
| C12 | C11 | N4 | C14 | 31.0° | 37.8° |
| C11 | C12 | C13 | F2 | 94.1° | 98.2° |
| C11 | C12 | C13 | C15 | 149.4° | 139.6° |
| C11 | C12 | C13 | C14 | 21.6° | 20.7° |
| C12 | C11 | H8 | H7 | 123.4° | 123.1° |
| C11 | C12 | C16 | H12 | 105.3° | 20.8° |
| C11 | C12 | C16 | H11 | 22.2° | 151.9° |
| C11 | C12 | C18 | H16 | 25.7° | 152.0° |
| C11 | C12 | C18 | H15 | 101.7° | 20.8° |
| C11 | N4 | C10 | N5 | 17.8° | 57.1° |
| N4 | C11 | C12 | C13 | 4.2° | 36.0° |
| C11 | N4 | C10 | C14 | 164.8° | 117.6° |
| C11 | N4 | C10 | C3 | 168.1° | 123.0° |
| C11 | N4 | C14 | C13 | 44.7° | 25.0° |
| N4 | C11 | H8 | H7 | 123.4° | 123.2° |
| C11 | N4 | C14 | H9 | 73.7° | 94.3° |
| C11 | N4 | C14 | H10 | 163.2° | 144.4° |
| N5 | C10 | N4 | C3 | 174.1° | 180.0° |
| N5 | C10 | N4 | C14 | 147.0° | 60.5° |
| N5 | C10 | C3 | C2 | 1.8° | 0.0° |
| N5 | C10 | C3 | C4 | 179.3° | 180.0° |
| C12 | C13 | C14 | N4 | 38.6° | 2.0° |
| C12 | C13 | F2 | C15 | 122.4° | 122.2° |
| C12 | C13 | F2 | C14 | 111.2° | 115.4° |
| C12 | C13 | C15 | C14 | 120.5° | 115.4° |
| C12 | C13 | C15 | O1 | 100.9° | 107.3° |
| C12 | C13 | C15 | O2 | 80.2° | 72.7° |
| C13 | C12 | C11 | H8 | 114.6° | 154.3° |
| C13 | C12 | C11 | H7 | 123.0° | 82.5° |
| C12 | C13 | C14 | H9 | 79.7° | 117.3° |
| C12 | C13 | C14 | H10 | 157.1° | 121.5° |
| C13 | C12 | C16 | H12 | 23.5° | 102.3° |
| C13 | C12 | C16 | H11 | 151.0° | 28.8° |
| C13 | C12 | C18 | H16 | 149.1° | 28.8° |
| C13 | C12 | C18 | H15 | 21.7° | 102.3° |
| N2 | C2 | C3 | C10 | 0.7° | 0.1° |
| N2 | C2 | C3 | N3 | 179.8° | 180.0° |
| N2 | C2 | C3 | C4 | 180.0° | 180.0° |
| N2 | C2 | N3 | C5 | 179.7° | 180.0° |
| N2 | C2 | N3 | H3 | 0.3° | 0.0° |
| C10 | N4 | C14 | C13 | 122.0° | 145.6° |
| N4 | C10 | C3 | C2 | 175.7° | 180.0° |
| N4 | C10 | C3 | C4 | 5.4° | 0.1° |
| C10 | N4 | C11 | H8 | 105.4° | 83.2° |
| C10 | N4 | C11 | H7 | 17.0° | 40.0° |
| C10 | N4 | C14 | H9 | 119.6° | 26.2° |
| C10 | N4 | C14 | H10 | 3.6° | 95.0° |
| N4 | C14 | C13 | F2 | 75.2° | 120.9° |
| C14 | N4 | C10 | C3 | 27.1° | 119.4° |
| N4 | C14 | C13 | C15 | 165.1° | 116.8° |
| N4 | C14 | C13 | H9 | 118.4° | 119.3° |
| N4 | C14 | C13 | H10 | 118.4° | 119.5° |
| C14 | N4 | C11 | H8 | 87.8° | 156.1° |
| C14 | N4 | C11 | H7 | 149.8° | 80.6° |
| N4 | C14 | H9 | H10 | 124.5° | 121.3° |
| F2 | C13 | C15 | C14 | 122.0° | 122.4° |
| F2 | C13 | C15 | O1 | 16.6° | 130.4° |
| F2 | C13 | C15 | O2 | 162.3° | 49.6° |
| F2 | C13 | C14 | H9 | 166.4° | 1.6° |
| F2 | C13 | C14 | H10 | 43.2° | 119.6° |
| C10 | C3 | C2 | C4 | 179.3° | 179.9° |
| C10 | C3 | C2 | N3 | 179.5° | 180.0° |
| C10 | C3 | C4 | C5 | 179.5° | 180.0° |
| C10 | C3 | C4 | C9 | 0.5° | 0.1° |
| C13 | C15 | O1 | O2 | 178.8° | 180.0° |
| C13 | C15 | O2 | H17 | 178.8° | 180.0° |
| C15 | C13 | C14 | H9 | 46.7° | 123.9° |
| C15 | C13 | C14 | H10 | 76.5° | 2.7° |
| C14 | C13 | C15 | O1 | 138.7° | 8.1° |
| C14 | C13 | C15 | O2 | 40.2° | 171.9° |
| C13 | C14 | H9 | H10 | 124.5° | 121.1° |
| O1 | C15 | O2 | H17 | 0.0° | 0.0° |
| C3 | C2 | N3 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.0° |
| C2 | C3 | C4 | C9 | 178.6° | 180.0° |
| C3 | C2 | N3 | H3 | 179.9° | 180.0° |
| N3 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | N3 | C5 | H3 | 180.0° | 180.0° |
| C2 | N3 | C5 | C4 | 0.4° | 0.0° |
| C2 | N3 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | N3 | 0.6° | 0.0° |
| C3 | C4 | C5 | C9 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C9 | C8 | 179.7° | 180.0° |
| C3 | C4 | C9 | H6 | 0.3° | 0.0° |
| N3 | C5 | C4 | C6 | 179.6° | 180.0° |
| N3 | C5 | C4 | C9 | 178.7° | 180.0° |
| N3 | C5 | C6 | C7 | 179.1° | 180.0° |
| N3 | C5 | C6 | H4 | 0.9° | 0.0° |
| C5 | C4 | C9 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H4 | 179.5° | 179.9° |
| C5 | C4 | C9 | H6 | 178.7° | 180.0° |
| C4 | C5 | N3 | H3 | 179.6° | 180.0° |
| C9 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C9 | C8 | H6 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 1.0° | 0.0° |
| C4 | C9 | C8 | H5 | 178.9° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | F1 | 179.9° | 180.0° |
| C6 | C5 | N3 | H3 | 0.0° | 0.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | F1 | 179.6° | 180.0° |
| C6 | C7 | C8 | F1 | 179.9° | 179.9° |
| C6 | C7 | C8 | H5 | 179.5° | 180.0° |
| C8 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 178.9° | 180.0° |
| F1 | C7 | C6 | H4 | 0.1° | 0.1° |
| F1 | C7 | C8 | H5 | 0.4° | 0.1° |
| H12 | C16 | C17 | H13 | 22.2° | 24.3° |
| H12 | C16 | C17 | H14 | 105.4° | 106.4° |
| H11 | C16 | C17 | H13 | 149.7° | 155.3° |
| H11 | C16 | C17 | H14 | 22.1° | 24.7° |
| H13 | C17 | C18 | H16 | 149.6° | 155.4° |
| H13 | C17 | C18 | H15 | 22.3° | 24.3° |
| H14 | C17 | C18 | H16 | 22.0° | 24.7° |
| H14 | C17 | C18 | H15 | 105.3° | 106.5° |
| H5 | C8 | C9 | H6 | 1.1° | 0.0° |
