30R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C22 | sing | 1.51Å | 1.51Å | |
| C3 | N5 | sing | 1.47Å | 1.49Å | |
| O8 | S7 | doub | 1.42Å | 1.46Å | |
| O9 | S7 | doub | 1.42Å | 1.45Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C1 | sing | 1.53Å | 1.53Å | |
| S7 | N6 | sing | 1.66Å | 1.59Å | |
| S7 | C10 | sing | 1.76Å | 1.61Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C19 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | N6 | sing | 1.46Å | 1.50Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| N6 | C18 | sing | 1.46Å | 1.47Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N4 | sing | 1.35Å | 1.35Å | |
| C2 | O3 | doub | 1.21Å | 1.46Å | |
| N4 | O5 | sing | 1.42Å | 1.35Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| N5 | H5 | sing | 1.01Å | 1.00Å | |
| N5 | H6 | sing | 1.01Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C28 | H22 | sing | 1.09Å | 1.10Å | |
| O5 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.4° | 120.0° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C21 | C20 | H16 | 120.3° | 120.0° |
| C20 | C21 | H17 | 119.8° | 120.0° |
| C21 | C22 | C3 | 121.3° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.0° |
| C22 | C21 | H17 | 119.8° | 120.0° |
| C20 | C19 | C18 | 123.3° | 120.0° |
| C20 | C19 | C24 | 119.8° | 120.1° |
| C19 | C20 | H16 | 120.3° | 120.0° |
| C22 | C3 | N5 | 108.9° | 109.5° |
| C3 | C22 | C23 | 118.7° | 120.0° |
| C22 | C3 | H2 | 109.6° | 109.5° |
| C22 | C3 | H3 | 109.6° | 109.5° |
| N5 | C3 | H2 | 109.6° | 109.4° |
| N5 | C3 | H3 | 109.6° | 109.5° |
| C3 | N5 | H5 | 109.5° | 111.1° |
| C3 | N5 | H6 | 109.5° | 111.0° |
| O8 | S7 | O9 | 105.6° | 123.2° |
| O8 | S7 | N6 | 117.1° | 106.4° |
| O8 | S7 | C10 | 108.0° | 106.4° |
| O9 | S7 | N6 | 111.1° | 106.4° |
| O9 | S7 | C10 | 110.3° | 106.4° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H18 | 120.2° | 120.0° |
| C28 | C1 | N6 | 111.1° | 109.5° |
| C28 | C1 | C2 | 105.6° | 109.5° |
| C28 | C1 | H1 | 106.6° | 109.5° |
| C1 | C28 | H20 | 109.5° | 109.5° |
| C1 | C28 | H21 | 109.5° | 109.5° |
| C1 | C28 | H22 | 109.5° | 109.5° |
| N6 | S7 | C10 | 104.8° | 107.2° |
| S7 | N6 | C1 | 127.3° | 120.0° |
| S7 | N6 | C18 | 125.4° | 120.0° |
| S7 | C10 | C11 | 118.9° | 119.9° |
| S7 | C10 | C15 | 120.9° | 120.0° |
| C18 | C19 | C24 | 116.9° | 119.9° |
| C19 | C18 | N6 | 122.5° | 109.5° |
| C19 | C18 | H14 | 106.1° | 109.4° |
| C19 | C18 | H15 | 106.1° | 109.5° |
| C19 | C24 | C23 | 120.8° | 120.0° |
| C19 | C24 | H19 | 119.6° | 120.1° |
| N6 | C1 | C2 | 119.2° | 109.5° |
| C1 | N6 | C18 | 107.1° | 120.0° |
| N6 | C1 | H1 | 107.0° | 109.5° |
| C1 | C2 | N4 | 119.5° | 120.0° |
| C1 | C2 | O3 | 126.1° | 120.0° |
| C2 | C1 | H1 | 106.7° | 109.4° |
| N6 | C18 | H14 | 106.1° | 109.5° |
| N6 | C18 | H15 | 106.1° | 109.5° |
| C24 | C23 | H18 | 120.2° | 120.0° |
| C23 | C24 | H19 | 119.6° | 120.0° |
| C11 | C10 | C15 | 120.2° | 120.1° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | H8 | 119.8° | 120.0° |
| C10 | C15 | C14 | 119.4° | 120.0° |
| C10 | C15 | H10 | 120.3° | 119.9° |
| N4 | C2 | O3 | 114.4° | 120.0° |
| C2 | N4 | O5 | 120.2° | 120.0° |
| C2 | N4 | H4 | 119.9° | 120.1° |
| O5 | N4 | H4 | 119.9° | 119.9° |
| N4 | O5 | H23 | 109.5° | 114.0° |
| C11 | C12 | C17 | 120.5° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H9 | 120.1° | 120.0° |
| C14 | C15 | H10 | 120.3° | 120.0° |
| C17 | C12 | C13 | 120.1° | 120.0° |
| C12 | C17 | H11 | 109.5° | 109.5° |
| C12 | C17 | H12 | 109.5° | 109.5° |
| C12 | C17 | H13 | 109.5° | 109.5° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | F16 | 119.0° | 120.0° |
| C14 | C13 | F16 | 120.1° | 120.0° |
| C13 | C14 | H9 | 120.1° | 120.1° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H5 | N5 | H6 | 109.5° | 111.0° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.4° |
| H20 | C28 | H21 | 109.4° | 109.4° |
| H20 | C28 | H22 | 109.4° | 109.5° |
| H21 | C28 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H17 | 180.0° | 179.9° |
| C21 | C20 | C19 | H16 | 180.0° | 179.9° |
| C20 | C21 | C22 | C3 | 179.8° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.1° |
| C21 | C20 | C19 | C18 | 178.5° | 180.0° |
| C21 | C20 | C19 | C24 | 1.4° | 0.2° |
| C22 | C21 | C20 | C19 | 0.7° | 0.1° |
| C21 | C22 | C3 | C23 | 179.9° | 180.0° |
| C21 | C22 | C3 | N5 | 175.2° | 89.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.2° |
| C21 | C22 | C3 | H2 | 64.8° | 30.0° |
| C21 | C22 | C3 | H3 | 55.3° | 150.0° |
| C22 | C21 | C20 | H16 | 179.3° | 180.0° |
| C21 | C22 | C23 | H18 | 180.0° | 180.0° |
| C20 | C19 | C18 | C24 | 177.2° | 179.8° |
| C20 | C19 | C18 | N6 | 63.6° | 91.9° |
| C20 | C19 | C24 | C23 | 1.4° | 0.5° |
| C20 | C19 | C18 | H14 | 174.6° | 28.1° |
| C20 | C19 | C18 | H15 | 58.2° | 148.1° |
| C19 | C20 | C21 | H17 | 179.3° | 180.0° |
| C20 | C19 | C24 | H19 | 178.6° | 179.8° |
| C22 | C3 | N5 | H2 | 119.9° | 120.0° |
| C22 | C3 | N5 | H3 | 119.9° | 120.0° |
| C3 | C22 | C23 | C24 | 179.8° | 179.8° |
| C22 | C3 | H2 | H3 | 120.3° | 120.0° |
| C22 | C3 | N5 | H5 | 180.0° | 180.0° |
| C22 | C3 | N5 | H6 | 60.0° | 56.0° |
| C3 | C22 | C21 | H17 | 0.2° | 0.1° |
| C3 | C22 | C23 | H18 | 0.2° | 0.0° |
| N5 | C3 | C22 | C23 | 4.6° | 90.0° |
| N5 | C3 | H2 | H3 | 120.3° | 120.0° |
| C3 | N5 | H5 | H6 | 120.0° | 124.0° |
| O8 | S7 | O9 | N6 | 127.9° | 123.0° |
| O8 | S7 | O9 | C10 | 116.4° | 122.9° |
| O8 | S7 | N6 | C10 | 119.5° | 113.5° |
| O8 | S7 | N6 | C1 | 136.4° | 38.4° |
| O8 | S7 | N6 | C18 | 48.0° | 141.6° |
| O8 | S7 | C10 | C11 | 42.2° | 156.5° |
| O8 | S7 | C10 | C15 | 139.8° | 23.3° |
| O9 | S7 | N6 | C10 | 119.1° | 113.5° |
| O9 | S7 | N6 | C1 | 15.0° | 171.3° |
| O9 | S7 | N6 | C18 | 169.4° | 8.6° |
| O9 | S7 | C10 | C11 | 157.1° | 23.6° |
| O9 | S7 | C10 | C15 | 24.9° | 156.2° |
| C22 | C23 | C24 | C19 | 0.8° | 0.5° |
| C22 | C23 | C24 | H18 | 180.0° | 179.8° |
| C23 | C22 | C3 | H2 | 115.3° | 150.0° |
| C23 | C22 | C3 | H3 | 124.5° | 30.0° |
| C23 | C22 | C21 | H17 | 179.9° | 180.0° |
| C22 | C23 | C24 | H19 | 179.2° | 179.8° |
| C28 | C1 | N6 | S7 | 139.4° | 25.4° |
| C28 | C1 | N6 | C2 | 123.0° | 120.0° |
| C28 | C1 | N6 | H1 | 116.0° | 120.0° |
| C28 | C1 | C2 | H1 | 113.2° | 120.0° |
| C28 | C1 | N6 | C18 | 44.4° | 154.5° |
| C28 | C1 | C2 | N4 | 116.9° | 85.4° |
| C28 | C1 | C2 | O3 | 61.5° | 94.5° |
| C1 | C28 | H20 | H21 | 120.0° | 120.0° |
| C1 | C28 | H20 | H22 | 120.0° | 120.0° |
| C1 | C28 | H21 | H22 | 120.0° | 120.0° |
| S7 | N6 | C18 | C19 | 34.2° | 96.3° |
| S7 | N6 | C1 | C18 | 176.2° | 180.0° |
| S7 | N6 | C1 | C2 | 97.6° | 94.6° |
| N6 | S7 | C10 | C11 | 83.3° | 90.0° |
| N6 | S7 | C10 | C15 | 94.7° | 90.2° |
| S7 | N6 | C1 | H1 | 23.4° | 145.4° |
| S7 | N6 | C18 | H14 | 87.6° | 143.7° |
| S7 | N6 | C18 | H15 | 156.0° | 23.7° |
| C10 | S7 | N6 | C1 | 104.1° | 75.1° |
| C10 | S7 | N6 | C18 | 71.5° | 104.9° |
| S7 | C10 | C11 | C15 | 178.0° | 179.8° |
| S7 | C10 | C11 | C12 | 178.6° | 179.8° |
| S7 | C10 | C15 | C14 | 178.4° | 179.7° |
| S7 | C10 | C11 | H8 | 1.4° | 0.3° |
| S7 | C10 | C15 | H10 | 1.7° | 0.2° |
| C19 | C18 | N6 | C1 | 149.4° | 83.6° |
| C19 | C18 | N6 | H14 | 121.8° | 119.9° |
| C19 | C18 | N6 | H15 | 121.8° | 120.1° |
| C18 | C19 | C24 | C23 | 178.7° | 179.7° |
| C19 | C18 | H14 | H15 | 114.1° | 120.0° |
| C18 | C19 | C20 | H16 | 1.5° | 0.1° |
| C18 | C19 | C24 | H19 | 1.3° | 0.0° |
| C24 | C19 | C18 | N6 | 119.2° | 87.9° |
| C19 | C24 | C23 | H19 | 180.0° | 179.7° |
| C24 | C19 | C18 | H14 | 2.5° | 152.1° |
| C24 | C19 | C18 | H15 | 119.0° | 32.1° |
| C24 | C19 | C20 | H16 | 178.6° | 179.7° |
| C19 | C24 | C23 | H18 | 179.3° | 179.7° |
| N6 | C1 | C2 | H1 | 121.2° | 120.0° |
| N6 | C1 | C2 | N4 | 117.4° | 154.6° |
| N6 | C1 | C2 | O3 | 64.1° | 25.5° |
| C1 | N6 | C18 | H14 | 88.8° | 36.3° |
| C1 | N6 | C18 | H15 | 27.7° | 156.3° |
| N6 | C1 | C28 | H20 | 180.0° | 52.8° |
| N6 | C1 | C28 | H21 | 60.0° | 172.8° |
| N6 | C1 | C28 | H22 | 60.0° | 67.2° |
| C2 | C1 | N6 | C18 | 78.6° | 85.5° |
| C1 | C2 | N4 | O3 | 178.6° | 179.9° |
| C1 | C2 | N4 | O5 | 174.2° | 180.0° |
| C1 | C2 | N4 | H4 | 5.8° | 0.1° |
| C2 | C1 | C28 | H20 | 49.5° | 172.8° |
| C2 | C1 | C28 | H21 | 70.5° | 67.2° |
| C2 | C1 | C28 | H22 | 169.4° | 52.8° |
| C18 | N6 | C1 | H1 | 160.4° | 34.5° |
| N6 | C18 | H14 | H15 | 114.1° | 120.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | C15 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | C17 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C10 | C15 | H10 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C15 | C14 | H10 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | C10 | C11 | H8 | 179.4° | 179.9° |
| C10 | C15 | C14 | H9 | 180.0° | 180.0° |
| C2 | N4 | O5 | H4 | 180.0° | 179.9° |
| N4 | C2 | C1 | H1 | 3.8° | 34.5° |
| C2 | N4 | O5 | H23 | 2.5° | 180.0° |
| O3 | C2 | N4 | O5 | 4.4° | 0.1° |
| O3 | C2 | C1 | H1 | 174.7° | 145.5° |
| O3 | C2 | N4 | H4 | 175.6° | 180.0° |
| C11 | C12 | C17 | C13 | 179.6° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | F16 | 179.6° | 180.0° |
| C11 | C12 | C17 | H11 | 89.8° | 90.0° |
| C11 | C12 | C17 | H12 | 150.2° | 150.0° |
| C11 | C12 | C17 | H13 | 30.2° | 30.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | F16 | 179.5° | 179.9° |
| C17 | C12 | C13 | C14 | 179.6° | 180.0° |
| C17 | C12 | C13 | F16 | 0.8° | 0.0° |
| C17 | C12 | C11 | H8 | 0.0° | 0.1° |
| C12 | C17 | H11 | H12 | 120.0° | 120.0° |
| C12 | C17 | H11 | H13 | 120.0° | 120.0° |
| C12 | C17 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | F16 | 179.7° | 180.0° |
| C13 | C12 | C11 | H8 | 179.6° | 180.0° |
| C12 | C13 | C14 | H9 | 179.8° | 179.9° |
| C13 | C12 | C17 | H11 | 89.8° | 90.0° |
| C13 | C12 | C17 | H12 | 30.2° | 30.0° |
| C13 | C12 | C17 | H13 | 150.2° | 150.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| F16 | C13 | C14 | H9 | 0.6° | 0.0° |
| H1 | C1 | C28 | H20 | 63.8° | 67.2° |
| H1 | C1 | C28 | H21 | 176.3° | 52.7° |
| H1 | C1 | C28 | H22 | 56.2° | 172.8° |
| H2 | C3 | N5 | H5 | 60.1° | 60.0° |
| H2 | C3 | N5 | H6 | 179.9° | 64.0° |
| H3 | C3 | N5 | H5 | 60.1° | 59.9° |
| H3 | C3 | N5 | H6 | 59.9° | 176.1° |
| H4 | N4 | O5 | H23 | 177.5° | 0.1° |
| H9 | C14 | C15 | H10 | 0.0° | 0.0° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H16 | C20 | C21 | H17 | 0.7° | 0.1° |
| H18 | C23 | C24 | H19 | 0.7° | 0.0° |
| H20 | C28 | H21 | H22 | 120.0° | 120.0° |
