20R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S7 | sing | 1.76Å | 1.77Å | |
| O9 | S7 | doub | 1.42Å | 1.42Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| S7 | C10 | sing | 1.76Å | 1.76Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | N17 | sing | 1.47Å | 1.46Å | |
| O19 | C18 | doub | 1.22Å | 1.22Å | |
| N17 | C18 | sing | 1.35Å | 1.33Å | |
| C18 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C29 | sing | 1.41Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | N28 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
| N28 | C27 | sing | 1.34Å | 1.33Å | Aromatic |
| C22 | C27 | sing | 1.47Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C27 | N25 | doub | 1.32Å | 1.36Å | Aromatic |
| N25 | N24 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.34Å | 1.30Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| N24 | H15 | sing | 0.97Å | 1.00Å | |
| C29 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C6 | C5 | 119.8° | 120.0° |
| C6 | C1 | C2 | 120.3° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.0° |
| C6 | C5 | H4 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | S7 | 122.1° | 119.9° |
| C4 | C5 | H4 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | S7 | 118.0° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C4 | S7 | O9 | 108.0° | 106.4° |
| C4 | S7 | O8 | 104.8° | 106.4° |
| C4 | S7 | C10 | 102.1° | 107.2° |
| O9 | S7 | O8 | 122.3° | 123.1° |
| O9 | S7 | C10 | 110.3° | 106.4° |
| O8 | S7 | C10 | 107.4° | 106.4° |
| S7 | C10 | C11 | 120.2° | 120.0° |
| S7 | C10 | C15 | 120.0° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C11 | C10 | C15 | 119.7° | 120.0° |
| C10 | C11 | H6 | 120.2° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C12 | C11 | H6 | 120.2° | 120.0° |
| C11 | C12 | H7 | 119.7° | 120.1° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H9 | 119.7° | 120.1° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | C16 | 118.8° | 120.0° |
| C13 | C12 | H7 | 119.7° | 120.0° |
| C15 | C14 | C13 | 119.6° | 120.0° |
| C15 | C14 | H8 | 120.2° | 120.0° |
| C14 | C15 | H9 | 119.6° | 120.0° |
| C14 | C13 | C16 | 121.3° | 120.0° |
| C13 | C14 | H8 | 120.2° | 120.0° |
| C13 | C16 | N17 | 114.2° | 109.5° |
| C13 | C16 | H10 | 108.3° | 109.5° |
| C13 | C16 | H11 | 108.2° | 109.5° |
| C16 | N17 | C18 | 114.9° | 120.0° |
| N17 | C16 | H10 | 108.3° | 109.5° |
| N17 | C16 | H11 | 108.3° | 109.4° |
| C16 | N17 | H12 | 122.5° | 119.9° |
| O19 | C18 | N17 | 119.8° | 120.0° |
| O19 | C18 | C20 | 120.3° | 120.0° |
| N17 | C18 | C20 | 119.9° | 120.0° |
| C18 | N17 | H12 | 122.5° | 120.0° |
| C18 | C20 | C29 | 118.7° | 119.9° |
| C18 | C20 | C21 | 120.9° | 119.9° |
| C29 | C20 | C21 | 120.4° | 120.1° |
| C20 | C29 | N28 | 121.2° | 122.4° |
| C20 | C29 | H16 | 119.4° | 118.8° |
| C20 | C21 | C22 | 117.0° | 117.9° |
| C20 | C21 | H13 | 121.5° | 121.0° |
| C29 | N28 | C27 | 121.4° | 121.5° |
| N28 | C29 | H16 | 119.4° | 118.8° |
| C21 | C22 | C27 | 119.3° | 118.6° |
| C21 | C22 | C23 | 134.2° | 134.8° |
| C22 | C21 | H13 | 121.5° | 121.1° |
| N28 | C27 | C22 | 120.8° | 119.4° |
| N28 | C27 | N25 | 132.5° | 134.1° |
| C27 | C22 | C23 | 106.5° | 106.6° |
| C22 | C27 | N25 | 106.7° | 106.5° |
| C22 | C23 | N24 | 107.3° | 107.7° |
| C22 | C23 | H14 | 126.4° | 126.2° |
| C27 | N25 | N24 | 109.1° | 109.2° |
| N25 | N24 | C23 | 110.5° | 110.0° |
| N25 | N24 | H15 | 124.7° | 125.0° |
| N24 | C23 | H14 | 126.4° | 126.1° |
| C23 | N24 | H15 | 124.8° | 125.0° |
| H10 | C16 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C6 | C5 | H5 | 180.0° | 179.5° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.6° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | H4 | 179.9° | 179.7° |
| C5 | C6 | C1 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | H4 | 180.0° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.3° |
| C6 | C5 | C4 | S7 | 179.9° | 179.8° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | S7 | 179.9° | 180.0° |
| C5 | C4 | S7 | O9 | 5.3° | 156.4° |
| C5 | C4 | S7 | O8 | 137.2° | 23.5° |
| C5 | C4 | S7 | C10 | 110.9° | 90.1° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | S7 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C3 | C4 | S7 | O9 | 174.8° | 23.5° |
| C3 | C4 | S7 | O8 | 42.9° | 156.5° |
| C3 | C4 | S7 | C10 | 68.9° | 90.0° |
| C4 | C3 | C2 | H2 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | S7 | O9 | O8 | 121.5° | 123.0° |
| C4 | S7 | O9 | C10 | 110.8° | 114.1° |
| C4 | S7 | O8 | C10 | 108.0° | 114.1° |
| C4 | S7 | C10 | C11 | 77.7° | 89.7° |
| C4 | S7 | C10 | C15 | 99.9° | 90.0° |
| S7 | C4 | C3 | H3 | 0.2° | 0.0° |
| S7 | C4 | C5 | H4 | 0.1° | 0.0° |
| O9 | S7 | O8 | C10 | 128.9° | 122.9° |
| O9 | S7 | C10 | C11 | 37.0° | 23.8° |
| O9 | S7 | C10 | C15 | 145.5° | 156.4° |
| O8 | S7 | C10 | C11 | 172.5° | 156.7° |
| O8 | S7 | C10 | C15 | 10.0° | 23.6° |
| S7 | C10 | C11 | C15 | 177.5° | 179.7° |
| S7 | C10 | C11 | C12 | 178.8° | 179.9° |
| S7 | C10 | C15 | C14 | 178.8° | 179.8° |
| S7 | C10 | C11 | H6 | 1.2° | 0.0° |
| S7 | C10 | C15 | H9 | 1.2° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C15 | C14 | 1.2° | 0.5° |
| C10 | C11 | C12 | H7 | 179.5° | 180.0° |
| C11 | C10 | C15 | H9 | 178.8° | 179.7° |
| C12 | C11 | C10 | C15 | 1.3° | 0.2° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | C16 | 178.5° | 179.9° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.3° | 0.5° |
| C15 | C10 | C11 | H6 | 178.7° | 179.7° |
| C10 | C15 | C14 | H8 | 179.7° | 179.7° |
| C12 | C13 | C14 | C15 | 0.5° | 0.2° |
| C12 | C13 | C14 | C16 | 178.1° | 180.0° |
| C12 | C13 | C16 | N17 | 137.8° | 90.0° |
| C13 | C12 | C11 | H6 | 179.5° | 180.0° |
| C12 | C13 | C14 | H8 | 179.5° | 180.0° |
| C12 | C13 | C16 | H10 | 101.5° | 150.0° |
| C12 | C13 | C16 | H11 | 17.1° | 30.0° |
| C15 | C14 | C13 | H8 | 180.0° | 179.8° |
| C15 | C14 | C13 | C16 | 178.5° | 179.8° |
| C14 | C13 | C16 | N17 | 44.1° | 90.0° |
| C14 | C13 | C12 | H7 | 179.6° | 180.0° |
| C13 | C14 | C15 | H9 | 179.7° | 179.8° |
| C14 | C13 | C16 | H10 | 76.6° | 30.0° |
| C14 | C13 | C16 | H11 | 164.8° | 150.0° |
| C13 | C16 | N17 | H10 | 120.7° | 120.1° |
| C13 | C16 | N17 | H11 | 120.7° | 120.0° |
| C13 | C16 | N17 | C18 | 76.9° | 180.0° |
| C16 | C13 | C12 | H7 | 1.5° | 0.0° |
| C16 | C13 | C14 | H8 | 1.5° | 0.0° |
| C13 | C16 | H10 | H11 | 117.8° | 120.0° |
| C13 | C16 | N17 | H12 | 103.1° | 0.0° |
| C16 | N17 | C18 | O19 | 1.0° | 0.0° |
| C16 | N17 | C18 | H12 | 180.0° | 180.0° |
| C16 | N17 | C18 | C20 | 178.6° | 180.0° |
| N17 | C16 | H10 | H11 | 117.9° | 119.9° |
| O19 | C18 | N17 | C20 | 179.7° | 180.0° |
| O19 | C18 | C20 | C29 | 2.4° | 180.0° |
| O19 | C18 | C20 | C21 | 179.2° | 0.3° |
| O19 | C18 | N17 | H12 | 178.9° | 180.0° |
| N17 | C18 | C20 | C29 | 177.2° | 0.0° |
| N17 | C18 | C20 | C21 | 1.2° | 179.8° |
| C18 | N17 | C16 | H10 | 162.4° | 60.0° |
| C18 | N17 | C16 | H11 | 43.8° | 60.0° |
| C18 | C20 | C29 | C21 | 178.4° | 179.8° |
| C18 | C20 | C29 | N28 | 179.0° | 179.7° |
| C18 | C20 | C21 | C22 | 179.3° | 180.0° |
| C20 | C18 | N17 | H12 | 1.4° | 0.0° |
| C18 | C20 | C21 | H13 | 0.6° | 0.0° |
| C18 | C20 | C29 | H16 | 1.0° | 0.0° |
| C20 | C29 | N28 | H16 | 180.0° | 179.7° |
| C29 | C20 | C21 | C22 | 0.9° | 0.2° |
| C20 | C29 | N28 | C27 | 0.3° | 0.6° |
| C29 | C20 | C21 | H13 | 179.0° | 179.8° |
| C21 | C20 | C29 | N28 | 0.6° | 0.6° |
| C20 | C21 | C22 | H13 | 180.0° | 180.0° |
| C20 | C21 | C22 | C27 | 0.5° | 0.0° |
| C20 | C21 | C22 | C23 | 179.3° | 180.0° |
| C21 | C20 | C29 | H16 | 179.5° | 179.8° |
| C29 | N28 | C27 | C22 | 0.7° | 0.4° |
| C29 | N28 | C27 | N25 | 179.9° | 179.7° |
| C21 | C22 | C27 | N28 | 0.2° | 0.1° |
| C21 | C22 | C27 | C23 | 179.9° | 180.0° |
| C21 | C22 | C27 | N25 | 179.8° | 180.0° |
| C21 | C22 | C23 | N24 | 179.1° | 180.0° |
| C21 | C22 | C23 | H14 | 0.9° | 0.1° |
| N28 | C27 | C22 | N25 | 179.6° | 179.9° |
| N28 | C27 | C22 | C23 | 179.9° | 180.0° |
| N28 | C27 | N25 | N24 | 179.3° | 179.9° |
| C27 | N28 | C29 | H16 | 179.7° | 179.7° |
| C22 | C27 | N25 | N24 | 1.2° | 0.0° |
| C27 | C22 | C23 | N24 | 0.8° | 0.0° |
| C27 | C22 | C21 | H13 | 179.4° | 180.0° |
| C27 | C22 | C23 | H14 | 179.3° | 180.0° |
| C23 | C22 | C27 | N25 | 0.3° | 0.0° |
| C22 | C23 | N24 | N25 | 1.5° | 0.0° |
| C22 | C23 | N24 | H14 | 180.0° | 180.0° |
| C23 | C22 | C21 | H13 | 0.8° | 0.1° |
| C22 | C23 | N24 | H15 | 178.5° | 179.9° |
| C27 | N25 | N24 | C23 | 1.8° | 0.0° |
| C27 | N25 | N24 | H15 | 178.2° | 180.0° |
| N25 | N24 | C23 | H15 | 180.0° | 180.0° |
| N25 | N24 | C23 | H14 | 178.5° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | H5 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.2° |
| H6 | C11 | C12 | H7 | 0.4° | 0.1° |
| H8 | C14 | C15 | H9 | 0.4° | 0.0° |
| H10 | C16 | N17 | H12 | 17.6° | 120.0° |
| H11 | C16 | N17 | H12 | 136.2° | 120.0° |
| H14 | C23 | N24 | H15 | 1.5° | 0.0° |
