4C5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C4 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C18 | sing | 1.51Å | 1.52Å | |
| C4 | S | sing | 1.81Å | 1.81Å | |
| C5 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | O3 | sing | 1.36Å | 1.33Å | |
| C8 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| O3 | C9 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| S | C3 | sing | 1.81Å | 1.79Å | |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C1 | O2 | doub | 1.21Å | 1.34Å | |
| C1 | O1 | sing | 1.34Å | 1.22Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 1.01Å | 1.00Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C6 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.2° | 120.0° |
| C15 | C16 | C17 | 121.8° | 120.0° |
| C15 | C16 | H9 | 119.1° | 120.0° |
| C16 | C15 | H10 | 119.9° | 120.0° |
| C15 | C14 | C13 | 118.9° | 120.0° |
| C14 | C15 | H10 | 119.9° | 120.0° |
| C15 | C14 | H11 | 120.5° | 120.0° |
| C16 | C17 | C12 | 119.3° | 120.0° |
| C16 | C17 | H8 | 120.4° | 120.0° |
| C17 | C16 | H9 | 119.1° | 120.0° |
| C14 | C13 | C12 | 121.5° | 120.0° |
| C13 | C14 | H11 | 120.6° | 120.1° |
| C14 | C13 | H12 | 119.3° | 120.0° |
| C17 | C12 | C13 | 118.3° | 120.0° |
| C17 | C12 | C4 | 119.7° | 120.0° |
| C12 | C17 | H8 | 120.3° | 120.1° |
| C13 | C12 | C4 | 122.0° | 120.0° |
| C12 | C13 | H12 | 119.2° | 120.0° |
| C12 | C4 | C5 | 116.7° | 109.5° |
| C12 | C4 | C18 | 104.1° | 109.5° |
| C12 | C4 | S | 109.1° | 109.4° |
| C7 | C6 | C5 | 122.5° | 120.1° |
| C6 | C7 | C8 | 118.4° | 119.9° |
| C6 | C7 | H23 | 120.8° | 120.1° |
| C7 | C6 | H24 | 118.7° | 119.9° |
| C6 | C5 | C4 | 119.1° | 119.9° |
| C6 | C5 | C11 | 117.4° | 120.1° |
| C5 | C6 | H24 | 118.8° | 120.0° |
| C7 | C8 | O3 | 115.3° | 120.1° |
| C7 | C8 | C10 | 121.3° | 119.9° |
| C8 | C7 | H23 | 120.8° | 120.0° |
| C20 | C19 | C18 | 121.9° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C19 | C20 | H16 | 119.6° | 120.0° |
| C20 | C19 | H17 | 119.1° | 120.0° |
| C19 | C18 | C4 | 121.1° | 120.0° |
| C19 | C18 | C23 | 116.7° | 120.0° |
| C18 | C19 | H17 | 119.1° | 120.1° |
| C5 | C4 | C18 | 113.7° | 109.5° |
| C5 | C4 | S | 98.9° | 109.5° |
| C4 | C5 | C11 | 123.2° | 120.0° |
| C18 | C4 | S | 114.7° | 109.5° |
| C4 | C18 | C23 | 122.2° | 120.0° |
| C4 | S | C3 | 108.5° | 103.0° |
| C5 | C11 | C10 | 120.1° | 120.0° |
| C5 | C11 | H18 | 119.9° | 120.0° |
| C20 | C21 | C22 | 118.0° | 120.0° |
| C20 | C21 | H15 | 121.0° | 120.0° |
| C21 | C20 | H16 | 119.6° | 120.0° |
| C18 | C23 | C22 | 120.7° | 120.0° |
| C18 | C23 | H13 | 119.6° | 120.0° |
| O3 | C8 | C10 | 123.4° | 120.0° |
| C8 | O3 | C9 | 123.4° | 117.0° |
| C8 | C10 | C11 | 120.2° | 119.9° |
| C8 | C10 | H19 | 119.9° | 120.1° |
| O3 | C9 | H20 | 109.5° | 109.4° |
| O3 | C9 | H21 | 109.5° | 109.5° |
| O3 | C9 | H22 | 109.5° | 109.5° |
| C10 | C11 | H18 | 120.0° | 119.9° |
| C11 | C10 | H19 | 119.9° | 120.0° |
| C21 | C22 | C23 | 121.8° | 120.0° |
| C21 | C22 | H14 | 119.1° | 120.0° |
| C22 | C21 | H15 | 121.0° | 120.0° |
| S | C3 | C2 | 115.0° | 109.5° |
| S | C3 | H6 | 108.1° | 109.4° |
| S | C3 | H7 | 108.0° | 109.5° |
| C22 | C23 | H13 | 119.6° | 120.0° |
| C23 | C22 | H14 | 119.1° | 120.0° |
| C3 | C2 | N | 106.4° | 109.5° |
| C3 | C2 | C1 | 109.9° | 109.5° |
| C3 | C2 | H2 | 109.4° | 109.4° |
| C2 | C3 | H6 | 108.1° | 109.5° |
| C2 | C3 | H7 | 108.1° | 109.5° |
| N | C2 | C1 | 111.6° | 109.5° |
| N | C2 | H2 | 110.3° | 109.5° |
| C2 | N | H3 | 109.5° | 111.0° |
| C2 | N | H4 | 109.5° | 111.0° |
| C2 | C1 | O2 | 120.6° | 120.0° |
| C2 | C1 | O1 | 123.2° | 120.0° |
| C1 | C2 | H2 | 109.2° | 109.5° |
| O2 | C1 | O1 | 116.2° | 120.0° |
| C1 | O1 | H1 | 109.5° | 117.0° |
| H3 | N | H4 | 109.5° | 111.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H20 | C9 | H21 | 109.5° | 109.4° |
| H20 | C9 | H22 | 109.4° | 109.4° |
| H21 | C9 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.6° | 0.3° |
| C15 | C16 | C17 | C12 | 0.9° | 0.1° |
| C15 | C16 | C17 | H8 | 179.1° | 180.0° |
| C16 | C15 | C14 | H11 | 179.4° | 179.9° |
| C14 | C15 | C16 | C17 | 0.8° | 0.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.5° | 0.6° |
| C14 | C15 | C16 | H9 | 179.2° | 180.0° |
| C15 | C14 | C13 | H12 | 179.5° | 180.0° |
| C16 | C17 | C12 | H8 | 180.0° | 179.9° |
| C16 | C17 | C12 | C13 | 0.8° | 0.4° |
| C16 | C17 | C12 | C4 | 179.5° | 180.0° |
| C17 | C16 | C15 | H10 | 179.2° | 180.0° |
| C14 | C13 | C12 | C17 | 0.6° | 0.6° |
| C14 | C13 | C12 | H12 | 180.0° | 179.4° |
| C14 | C13 | C12 | C4 | 179.7° | 179.7° |
| C13 | C14 | C15 | H10 | 179.4° | 179.8° |
| C17 | C12 | C13 | C4 | 179.7° | 179.7° |
| C17 | C12 | C4 | C5 | 45.3° | 151.7° |
| C17 | C12 | C4 | C18 | 80.8° | 88.3° |
| C17 | C12 | C4 | S | 156.3° | 31.7° |
| C12 | C17 | C16 | H9 | 179.0° | 180.0° |
| C17 | C12 | C13 | H12 | 179.4° | 180.0° |
| C13 | C12 | C4 | C5 | 135.0° | 28.7° |
| C13 | C12 | C4 | C18 | 98.9° | 91.4° |
| C13 | C12 | C4 | S | 24.0° | 148.7° |
| C13 | C12 | C17 | H8 | 179.2° | 179.7° |
| C12 | C13 | C14 | H11 | 179.5° | 179.6° |
| C12 | C4 | C5 | C6 | 41.9° | 129.6° |
| C12 | C4 | C18 | C19 | 76.8° | 115.1° |
| C12 | C4 | C5 | C18 | 121.2° | 120.0° |
| C12 | C4 | C5 | S | 116.8° | 120.0° |
| C12 | C4 | C18 | S | 119.2° | 120.0° |
| C12 | C4 | C5 | C11 | 144.3° | 50.1° |
| C12 | C4 | C18 | C23 | 102.3° | 64.6° |
| C12 | C4 | S | C3 | 176.8° | 174.2° |
| C4 | C12 | C17 | H8 | 0.5° | 0.1° |
| C4 | C12 | C13 | H12 | 0.3° | 0.3° |
| C7 | C6 | C5 | H24 | 180.0° | 179.5° |
| C6 | C7 | C8 | H23 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 177.6° | 179.7° |
| C7 | C6 | C5 | C11 | 3.5° | 0.6° |
| C6 | C7 | C8 | O3 | 178.6° | 179.7° |
| C6 | C7 | C8 | C10 | 2.8° | 0.2° |
| C5 | C6 | C7 | C8 | 3.5° | 0.5° |
| C6 | C5 | C4 | C11 | 173.7° | 179.7° |
| C6 | C5 | C4 | C18 | 163.2° | 9.6° |
| C6 | C5 | C4 | S | 74.8° | 110.5° |
| C6 | C5 | C11 | C10 | 2.8° | 0.3° |
| C6 | C5 | C11 | H18 | 177.2° | 179.7° |
| C5 | C6 | C7 | H23 | 176.5° | 179.7° |
| C7 | C8 | O3 | C10 | 178.5° | 179.9° |
| C7 | C8 | O3 | C9 | 158.5° | 0.1° |
| C7 | C8 | C10 | C11 | 2.3° | 0.1° |
| C7 | C8 | C10 | H19 | 177.7° | 180.0° |
| C8 | C7 | C6 | H24 | 176.5° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 179.4° |
| C20 | C19 | C18 | C4 | 179.8° | 179.7° |
| C19 | C20 | C21 | H16 | 180.0° | 179.7° |
| C20 | C19 | C18 | C23 | 0.7° | 0.6° |
| C19 | C20 | C21 | C22 | 2.2° | 0.3° |
| C19 | C20 | C21 | H15 | 177.8° | 179.7° |
| C19 | C18 | C4 | C5 | 51.2° | 124.9° |
| C19 | C18 | C4 | C23 | 179.1° | 179.7° |
| C19 | C18 | C4 | S | 164.0° | 4.8° |
| C18 | C19 | C20 | C21 | 2.3° | 0.6° |
| C19 | C18 | C23 | C22 | 1.1° | 0.3° |
| C19 | C18 | C23 | H13 | 178.9° | 179.8° |
| C18 | C19 | C20 | H16 | 177.7° | 179.7° |
| C5 | C4 | C18 | S | 112.8° | 120.0° |
| C5 | C4 | C18 | C23 | 129.7° | 55.4° |
| C4 | C5 | C11 | C10 | 176.6° | 180.0° |
| C5 | C4 | S | C3 | 54.4° | 54.2° |
| C4 | C5 | C11 | H18 | 3.4° | 0.0° |
| C4 | C5 | C6 | H24 | 2.4° | 0.2° |
| C18 | C4 | C5 | C11 | 23.1° | 170.2° |
| C18 | C4 | S | C3 | 66.9° | 65.8° |
| C4 | C18 | C23 | C22 | 178.1° | 179.9° |
| C4 | C18 | C23 | H13 | 1.9° | 0.0° |
| C4 | C18 | C19 | H17 | 0.2° | 0.3° |
| S | C4 | C5 | C11 | 98.9° | 69.8° |
| S | C4 | C18 | C23 | 16.9° | 175.4° |
| C4 | S | C3 | C2 | 175.8° | 174.0° |
| C4 | S | C3 | H6 | 55.0° | 54.0° |
| C4 | S | C3 | H7 | 63.4° | 66.0° |
| C5 | C11 | C10 | C8 | 2.3° | 0.0° |
| C5 | C11 | C10 | H18 | 180.0° | 179.9° |
| C5 | C11 | C10 | H19 | 177.7° | 179.9° |
| C11 | C5 | C6 | H24 | 176.5° | 179.9° |
| C20 | C21 | C22 | H15 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C20 | C21 | C22 | H14 | 179.5° | 180.0° |
| C21 | C20 | C19 | H17 | 177.7° | 180.0° |
| C18 | C23 | C22 | C21 | 1.2° | 0.1° |
| C18 | C23 | C22 | H13 | 180.0° | 179.9° |
| C18 | C23 | C22 | H14 | 178.8° | 180.0° |
| C23 | C18 | C19 | H17 | 179.4° | 180.0° |
| O3 | C8 | C10 | C11 | 179.3° | 180.0° |
| O3 | C8 | C10 | H19 | 0.7° | 0.1° |
| C8 | O3 | C9 | H20 | 180.0° | 60.0° |
| C8 | O3 | C9 | H21 | 60.0° | 59.9° |
| C8 | O3 | C9 | H22 | 60.0° | 180.0° |
| O3 | C8 | C7 | H23 | 1.3° | 0.1° |
| C10 | C8 | O3 | C9 | 23.0° | 180.0° |
| C8 | C10 | C11 | H19 | 180.0° | 179.9° |
| C8 | C10 | C11 | H18 | 177.7° | 179.9° |
| C10 | C8 | C7 | H23 | 177.2° | 180.0° |
| O3 | C9 | H20 | H21 | 120.0° | 120.0° |
| O3 | C9 | H20 | H22 | 120.0° | 120.0° |
| O3 | C9 | H21 | H22 | 120.0° | 120.1° |
| C21 | C22 | C23 | H14 | 180.0° | 179.9° |
| C21 | C22 | C23 | H13 | 178.8° | 180.0° |
| C22 | C21 | C20 | H16 | 177.8° | 180.0° |
| S | C3 | C2 | H6 | 120.8° | 120.0° |
| S | C3 | C2 | H7 | 120.8° | 120.1° |
| S | C3 | C2 | N | 76.8° | 60.0° |
| S | C3 | C2 | C1 | 162.2° | 180.0° |
| S | C3 | C2 | H2 | 42.3° | 60.1° |
| S | C3 | H6 | H7 | 117.4° | 119.9° |
| C23 | C22 | C21 | H15 | 179.6° | 180.0° |
| C3 | C2 | N | C1 | 119.9° | 120.0° |
| C3 | C2 | N | H2 | 118.5° | 119.9° |
| C3 | C2 | C1 | H2 | 120.0° | 119.9° |
| C3 | C2 | C1 | O2 | 48.8° | 100.0° |
| C3 | C2 | C1 | O1 | 130.6° | 80.0° |
| C3 | C2 | N | H3 | 180.0° | 176.0° |
| C3 | C2 | N | H4 | 60.0° | 60.0° |
| C2 | C3 | H6 | H7 | 117.5° | 120.0° |
| N | C2 | C1 | H2 | 122.2° | 120.1° |
| N | C2 | C1 | O2 | 166.6° | 20.0° |
| N | C2 | C1 | O1 | 12.8° | 160.0° |
| C2 | N | H3 | H4 | 120.0° | 123.9° |
| N | C2 | C3 | H6 | 162.4° | 60.0° |
| N | C2 | C3 | H7 | 44.0° | 180.0° |
| C2 | C1 | O2 | O1 | 179.4° | 179.9° |
| C2 | C1 | O1 | H1 | 179.4° | 179.9° |
| C1 | C2 | N | H3 | 60.1° | 63.9° |
| C1 | C2 | N | H4 | 59.9° | 60.0° |
| C1 | C2 | C3 | H6 | 41.4° | 60.0° |
| C1 | C2 | C3 | H7 | 77.0° | 60.0° |
| O2 | C1 | O1 | H1 | 0.0° | 0.0° |
| O2 | C1 | C2 | H2 | 71.2° | 140.1° |
| O1 | C1 | C2 | H2 | 109.4° | 40.0° |
| H2 | C2 | N | H3 | 61.5° | 56.1° |
| H2 | C2 | N | H4 | 178.5° | 180.0° |
| H2 | C2 | C3 | H6 | 78.5° | 180.0° |
| H2 | C2 | C3 | H7 | 163.1° | 60.0° |
| H8 | C17 | C16 | H9 | 1.0° | 0.1° |
| H9 | C16 | C15 | H10 | 0.9° | 0.1° |
| H10 | C15 | C14 | H11 | 0.6° | 0.0° |
| H11 | C14 | C13 | H12 | 0.5° | 0.2° |
| H13 | C23 | C22 | H14 | 1.2° | 0.1° |
| H14 | C22 | C21 | H15 | 0.5° | 0.1° |
| H15 | C21 | C20 | H16 | 2.2° | 0.0° |
| H16 | C20 | C19 | H17 | 2.3° | 0.3° |
| H18 | C11 | C10 | H19 | 2.3° | 0.0° |
| H20 | C9 | H21 | H22 | 119.9° | 120.0° |
| H23 | C7 | C6 | H24 | 3.5° | 0.2° |
