56R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C3 | sing | 1.47Å | 1.49Å | |
| C3 | C23 | sing | 1.51Å | 1.51Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| O9 | S7 | doub | 1.42Å | 1.43Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| O8 | S7 | doub | 1.42Å | 1.44Å | |
| C28 | C1 | sing | 1.53Å | 1.52Å | |
| S7 | N6 | sing | 1.66Å | 1.59Å | |
| S7 | C10 | sing | 1.76Å | 1.60Å | |
| C1 | N6 | sing | 1.46Å | 1.49Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| N6 | C18 | sing | 1.46Å | 1.47Å | |
| N4 | C2 | sing | 1.35Å | 1.34Å | |
| N4 | O5 | sing | 1.42Å | 1.40Å | |
| C2 | O3 | doub | 1.21Å | 1.24Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.51Å | |
| C13 | F16 | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O5 | H4 | sing | 0.97Å | 0.95Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N5 | H21 | sing | 1.01Å | 1.00Å | |
| N5 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C3 | C23 | 107.3° | 109.5° |
| N5 | C3 | H2 | 110.0° | 109.4° |
| N5 | C3 | H3 | 110.0° | 109.5° |
| C3 | N5 | H21 | 109.5° | 111.0° |
| C3 | N5 | H22 | 109.4° | 111.0° |
| C3 | C23 | C22 | 119.6° | 120.0° |
| C3 | C23 | C24 | 120.1° | 120.0° |
| C23 | C3 | H2 | 110.0° | 109.5° |
| C23 | C3 | H3 | 110.0° | 109.5° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C23 | C22 | H10 | 120.1° | 120.0° |
| C23 | C24 | C19 | 119.8° | 120.0° |
| C23 | C24 | H11 | 120.1° | 120.0° |
| C22 | C21 | C20 | 119.7° | 120.0° |
| C22 | C21 | H9 | 120.2° | 120.0° |
| C21 | C22 | H10 | 120.0° | 120.0° |
| C24 | C19 | C20 | 119.8° | 120.0° |
| C24 | C19 | C18 | 120.7° | 120.0° |
| C19 | C24 | H11 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C21 | C20 | H8 | 119.8° | 120.0° |
| C20 | C21 | H9 | 120.1° | 120.0° |
| O9 | S7 | O8 | 105.9° | 123.1° |
| O9 | S7 | N6 | 112.9° | 106.4° |
| O9 | S7 | C10 | 105.8° | 106.4° |
| C20 | C19 | C18 | 119.4° | 120.0° |
| C19 | C20 | H8 | 119.8° | 120.0° |
| C19 | C18 | N6 | 114.2° | 109.5° |
| C19 | C18 | H12 | 108.3° | 109.5° |
| C19 | C18 | H13 | 108.3° | 109.4° |
| O8 | S7 | N6 | 115.0° | 106.4° |
| O8 | S7 | C10 | 109.5° | 106.4° |
| C28 | C1 | N6 | 111.8° | 109.5° |
| C28 | C1 | C2 | 104.8° | 109.4° |
| C28 | C1 | H1 | 106.7° | 109.5° |
| C1 | C28 | H14 | 109.5° | 109.4° |
| C1 | C28 | H15 | 109.5° | 109.5° |
| C1 | C28 | H16 | 109.5° | 109.5° |
| N6 | S7 | C10 | 107.4° | 107.2° |
| S7 | N6 | C1 | 125.9° | 120.0° |
| S7 | N6 | C18 | 123.8° | 120.0° |
| S7 | C10 | C15 | 118.5° | 120.0° |
| S7 | C10 | C11 | 121.4° | 120.0° |
| N6 | C1 | C2 | 119.2° | 109.5° |
| C1 | N6 | C18 | 110.3° | 120.0° |
| N6 | C1 | H1 | 107.0° | 109.5° |
| C1 | C2 | N4 | 115.1° | 120.0° |
| C1 | C2 | O3 | 124.0° | 120.0° |
| C2 | C1 | H1 | 106.6° | 109.5° |
| N6 | C18 | H12 | 108.3° | 109.5° |
| N6 | C18 | H13 | 108.3° | 109.5° |
| C2 | N4 | O5 | 120.9° | 120.0° |
| N4 | C2 | O3 | 120.8° | 120.0° |
| C2 | N4 | H17 | 119.6° | 119.9° |
| N4 | O5 | H4 | 109.5° | 114.0° |
| O5 | N4 | H17 | 119.6° | 120.1° |
| C15 | C10 | C11 | 120.1° | 120.1° |
| C10 | C15 | C14 | 119.6° | 120.0° |
| C10 | C15 | H7 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H5 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C15 | C14 | H6 | 119.9° | 120.0° |
| C14 | C15 | H7 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | C17 | 120.4° | 120.0° |
| C12 | C11 | H5 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.4° | 120.0° |
| C14 | C13 | F16 | 119.3° | 120.0° |
| C13 | C14 | H6 | 119.9° | 120.0° |
| C13 | C12 | C17 | 119.9° | 120.0° |
| C12 | C13 | F16 | 120.3° | 120.0° |
| C12 | C17 | H18 | 109.5° | 109.5° |
| C12 | C17 | H19 | 109.4° | 109.5° |
| C12 | C17 | H20 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.4° | 109.5° |
| H14 | C28 | H16 | 109.4° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H20 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.5° |
| H21 | N5 | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C3 | C23 | H2 | 119.7° | 119.9° |
| N5 | C3 | C23 | H3 | 119.7° | 120.1° |
| N5 | C3 | C23 | C22 | 52.8° | 90.1° |
| N5 | C3 | C23 | C24 | 126.9° | 89.7° |
| N5 | C3 | H2 | H3 | 121.0° | 120.0° |
| C3 | N5 | H21 | H22 | 120.0° | 123.9° |
| C3 | C23 | C22 | C24 | 179.7° | 179.7° |
| C3 | C23 | C22 | C21 | 179.7° | 180.0° |
| C3 | C23 | C24 | C19 | 180.0° | 179.7° |
| C23 | C3 | H2 | H3 | 121.0° | 120.0° |
| C3 | C23 | C22 | H10 | 0.2° | 0.1° |
| C3 | C23 | C24 | H11 | 0.0° | 0.3° |
| C23 | C3 | N5 | H21 | 180.0° | 180.0° |
| C23 | C3 | N5 | H22 | 60.0° | 56.1° |
| C23 | C22 | C21 | H10 | 180.0° | 179.9° |
| C22 | C23 | C24 | C19 | 0.3° | 0.6° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C22 | C23 | C3 | H2 | 66.9° | 150.0° |
| C22 | C23 | C3 | H3 | 172.4° | 30.0° |
| C23 | C22 | C21 | H9 | 179.8° | 180.0° |
| C22 | C23 | C24 | H11 | 179.7° | 179.9° |
| C24 | C23 | C22 | C21 | 0.1° | 0.2° |
| C23 | C24 | C19 | H11 | 180.0° | 179.3° |
| C23 | C24 | C19 | C20 | 0.3° | 0.6° |
| C23 | C24 | C19 | C18 | 179.6° | 179.6° |
| C24 | C23 | C3 | H2 | 113.5° | 30.3° |
| C24 | C23 | C3 | H3 | 7.2° | 150.3° |
| C24 | C23 | C22 | H10 | 179.9° | 179.7° |
| C22 | C21 | C20 | H9 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H8 | 179.8° | 179.9° |
| C24 | C19 | C20 | C21 | 0.0° | 0.3° |
| C24 | C19 | C20 | C18 | 179.4° | 179.7° |
| C24 | C19 | C18 | N6 | 55.0° | 82.4° |
| C24 | C19 | C20 | H8 | 180.0° | 179.7° |
| C24 | C19 | C18 | H12 | 175.7° | 157.6° |
| C24 | C19 | C18 | H13 | 65.7° | 37.6° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.4° | 180.0° |
| C20 | C21 | C22 | H10 | 179.9° | 180.0° |
| O9 | S7 | O8 | N6 | 125.4° | 123.0° |
| O9 | S7 | O8 | C10 | 113.6° | 122.9° |
| O9 | S7 | N6 | C10 | 116.2° | 113.5° |
| O9 | S7 | N6 | C1 | 29.7° | 32.0° |
| O9 | S7 | N6 | C18 | 152.6° | 148.0° |
| O9 | S7 | C10 | C15 | 24.7° | 150.4° |
| O9 | S7 | C10 | C11 | 156.1° | 29.8° |
| C20 | C19 | C18 | N6 | 124.3° | 97.9° |
| C19 | C20 | C21 | H9 | 179.8° | 180.0° |
| C20 | C19 | C24 | H11 | 179.7° | 179.9° |
| C20 | C19 | C18 | H12 | 3.6° | 22.2° |
| C20 | C19 | C18 | H13 | 115.0° | 142.1° |
| C19 | C18 | N6 | S7 | 59.3° | 92.3° |
| C19 | C18 | N6 | C1 | 122.7° | 87.6° |
| C19 | C18 | N6 | H12 | 120.7° | 120.0° |
| C19 | C18 | N6 | H13 | 120.7° | 120.0° |
| C18 | C19 | C20 | H8 | 0.6° | 0.0° |
| C18 | C19 | C24 | H11 | 0.4° | 0.3° |
| C19 | C18 | H12 | H13 | 117.8° | 119.9° |
| O8 | S7 | N6 | C10 | 122.1° | 113.6° |
| O8 | S7 | N6 | C1 | 151.3° | 164.9° |
| O8 | S7 | N6 | C18 | 31.0° | 15.1° |
| O8 | S7 | C10 | C15 | 138.4° | 17.5° |
| O8 | S7 | C10 | C11 | 42.4° | 162.7° |
| C28 | C1 | N6 | S7 | 150.3° | 125.8° |
| C28 | C1 | N6 | C2 | 122.6° | 120.0° |
| C28 | C1 | N6 | H1 | 116.5° | 120.0° |
| C28 | C1 | C2 | H1 | 112.9° | 120.0° |
| C28 | C1 | N6 | C18 | 31.7° | 54.2° |
| C28 | C1 | C2 | N4 | 110.6° | 83.5° |
| C28 | C1 | C2 | O3 | 66.8° | 96.5° |
| C1 | C28 | H14 | H15 | 120.0° | 120.0° |
| C1 | C28 | H14 | H16 | 120.0° | 120.0° |
| C1 | C28 | H15 | H16 | 120.0° | 120.0° |
| S7 | N6 | C1 | C18 | 177.9° | 180.0° |
| S7 | N6 | C1 | C2 | 87.1° | 114.2° |
| N6 | S7 | C10 | C15 | 96.1° | 96.1° |
| N6 | S7 | C10 | C11 | 83.1° | 83.7° |
| S7 | N6 | C1 | H1 | 33.8° | 5.8° |
| S7 | N6 | C18 | H12 | 61.4° | 147.6° |
| S7 | N6 | C18 | H13 | 180.0° | 27.6° |
| C10 | S7 | N6 | C1 | 86.5° | 81.5° |
| C10 | S7 | N6 | C18 | 91.1° | 98.4° |
| S7 | C10 | C15 | C11 | 179.2° | 179.8° |
| S7 | C10 | C15 | C14 | 179.6° | 179.7° |
| S7 | C10 | C11 | C12 | 179.5° | 179.7° |
| S7 | C10 | C11 | H5 | 0.4° | 0.3° |
| S7 | C10 | C15 | H7 | 0.4° | 0.2° |
| N6 | C1 | C2 | H1 | 121.1° | 120.0° |
| N6 | C1 | C2 | N4 | 123.3° | 156.5° |
| N6 | C1 | C2 | O3 | 59.2° | 23.5° |
| C1 | N6 | C18 | H12 | 116.6° | 32.4° |
| C1 | N6 | C18 | H13 | 2.0° | 152.4° |
| N6 | C1 | C28 | H14 | 180.0° | 48.6° |
| N6 | C1 | C28 | H15 | 60.0° | 168.6° |
| N6 | C1 | C28 | H16 | 60.0° | 71.4° |
| C2 | C1 | N6 | C18 | 90.9° | 65.8° |
| C1 | C2 | N4 | O3 | 177.5° | 180.0° |
| C1 | C2 | N4 | O5 | 177.9° | 180.0° |
| C2 | C1 | C28 | H14 | 49.5° | 168.6° |
| C2 | C1 | C28 | H15 | 70.5° | 71.4° |
| C2 | C1 | C28 | H16 | 169.5° | 48.6° |
| C1 | C2 | N4 | H17 | 2.1° | 0.0° |
| C18 | N6 | C1 | H1 | 148.2° | 174.2° |
| N6 | C18 | H12 | H13 | 117.9° | 120.0° |
| C2 | N4 | O5 | H17 | 180.0° | 179.9° |
| N4 | C2 | C1 | H1 | 2.2° | 36.5° |
| C2 | N4 | O5 | H4 | 0.2° | 180.0° |
| O5 | N4 | C2 | O3 | 0.3° | 0.0° |
| O3 | C2 | C1 | H1 | 179.7° | 143.5° |
| O3 | C2 | N4 | H17 | 179.7° | 180.0° |
| C10 | C15 | C14 | H7 | 180.0° | 179.8° |
| C15 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C10 | C11 | H5 | 179.6° | 179.9° |
| C10 | C15 | C14 | H6 | 179.7° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.1° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | C17 | 179.6° | 180.0° |
| C11 | C10 | C15 | H7 | 179.6° | 180.0° |
| C15 | C14 | C13 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | F16 | 179.6° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | C17 | 179.8° | 179.9° |
| C11 | C12 | C13 | F16 | 179.5° | 179.9° |
| C11 | C12 | C17 | H18 | 90.1° | 90.0° |
| C11 | C12 | C17 | H19 | 149.9° | 150.0° |
| C11 | C12 | C17 | H20 | 29.9° | 30.0° |
| C14 | C13 | C12 | F16 | 179.5° | 179.9° |
| C14 | C13 | C12 | C17 | 179.7° | 180.0° |
| C13 | C14 | C15 | H7 | 179.7° | 179.9° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| C12 | C13 | C14 | H6 | 179.9° | 179.9° |
| C13 | C12 | C17 | H18 | 90.1° | 90.0° |
| C13 | C12 | C17 | H19 | 29.9° | 30.0° |
| C13 | C12 | C17 | H20 | 149.9° | 150.0° |
| C17 | C12 | C13 | F16 | 0.2° | 0.0° |
| C17 | C12 | C11 | H5 | 0.4° | 0.0° |
| C12 | C17 | H18 | H19 | 120.0° | 120.0° |
| C12 | C17 | H18 | H20 | 120.0° | 120.0° |
| C12 | C17 | H19 | H20 | 120.0° | 120.0° |
| F16 | C13 | C14 | H6 | 0.4° | 0.0° |
| H1 | C1 | C28 | H14 | 63.3° | 71.4° |
| H1 | C1 | C28 | H15 | 176.7° | 48.5° |
| H1 | C1 | C28 | H16 | 56.7° | 168.6° |
| H2 | C3 | N5 | H21 | 60.3° | 60.0° |
| H2 | C3 | N5 | H22 | 59.6° | 176.0° |
| H3 | C3 | N5 | H21 | 60.3° | 60.0° |
| H3 | C3 | N5 | H22 | 179.7° | 64.0° |
| H4 | O5 | N4 | H17 | 179.8° | 0.1° |
| H6 | C14 | C15 | H7 | 0.3° | 0.2° |
| H8 | C20 | C21 | H9 | 0.2° | 0.0° |
| H9 | C21 | C22 | H10 | 0.2° | 0.1° |
| H14 | C28 | H15 | H16 | 119.9° | 120.0° |
| H18 | C17 | H19 | H20 | 120.0° | 120.0° |
