S5M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C24 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.34Å | Aromatic |
| C24 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C23 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C11 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | N3 | sing | 1.47Å | 1.46Å | |
| C11 | N3 | sing | 1.35Å | 1.33Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C19 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | N1 | C1 | 113.1° | 120.7° |
| N1 | C24 | N4 | 128.4° | 122.8° |
| N1 | C24 | H13 | 115.8° | 118.6° |
| N1 | C1 | N2 | 126.9° | 134.3° |
| N1 | C1 | C4 | 124.7° | 118.6° |
| C24 | N4 | C5 | 117.9° | 121.0° |
| N4 | C24 | H13 | 115.8° | 118.6° |
| C1 | N2 | C2 | 108.3° | 110.0° |
| N2 | C1 | C4 | 108.4° | 107.1° |
| C1 | N2 | H24 | 125.9° | 125.0° |
| N2 | C2 | C3 | 110.2° | 109.8° |
| N2 | C2 | H21 | 124.9° | 125.1° |
| C2 | N2 | H24 | 125.8° | 125.0° |
| C1 | C4 | C5 | 116.5° | 118.6° |
| C1 | C4 | C3 | 106.4° | 106.2° |
| N4 | C5 | C4 | 119.5° | 118.3° |
| N4 | C5 | C6 | 116.8° | 120.9° |
| C2 | C3 | C4 | 106.7° | 106.9° |
| C3 | C2 | H21 | 124.9° | 125.1° |
| C2 | C3 | H23 | 126.6° | 126.6° |
| C5 | C4 | C3 | 137.1° | 135.2° |
| C4 | C5 | C6 | 123.8° | 120.8° |
| C4 | C3 | H23 | 126.7° | 126.6° |
| C5 | C6 | C23 | 120.8° | 120.2° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C23 | C22 | 120.7° | 119.9° |
| C23 | C6 | C7 | 118.4° | 119.7° |
| C6 | C23 | H22 | 119.7° | 120.1° |
| C23 | C22 | C9 | 120.9° | 120.1° |
| C23 | C22 | H12 | 119.6° | 120.0° |
| C22 | C23 | H22 | 119.7° | 120.1° |
| C6 | C7 | C8 | 120.5° | 119.8° |
| C6 | C7 | H2 | 119.8° | 120.1° |
| C22 | C9 | C8 | 118.4° | 120.2° |
| C22 | C9 | C10 | 120.5° | 119.9° |
| C9 | C22 | H12 | 119.5° | 119.9° |
| C7 | C8 | C9 | 121.2° | 120.2° |
| C8 | C7 | H2 | 119.7° | 120.1° |
| C7 | C8 | H3 | 119.4° | 119.9° |
| O1 | C11 | N3 | 122.4° | 120.0° |
| O1 | C11 | C12 | 121.0° | 120.0° |
| C8 | C9 | C10 | 121.1° | 119.9° |
| C9 | C8 | H3 | 119.4° | 119.9° |
| C9 | C10 | N3 | 112.8° | 109.5° |
| C9 | C10 | H4 | 108.6° | 109.5° |
| C9 | C10 | H5 | 108.6° | 109.5° |
| C10 | N3 | C11 | 121.5° | 120.0° |
| C10 | N3 | H1 | 119.2° | 120.0° |
| N3 | C10 | H4 | 108.6° | 109.4° |
| N3 | C10 | H5 | 108.6° | 109.5° |
| N3 | C11 | C12 | 116.6° | 120.0° |
| C11 | N3 | H1 | 119.2° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.2° |
| C11 | C12 | C21 | 121.4° | 120.2° |
| C12 | C13 | C14 | 120.5° | 119.9° |
| C13 | C12 | C21 | 118.8° | 119.7° |
| C12 | C13 | H6 | 119.7° | 120.1° |
| C13 | C14 | C15 | 121.5° | 120.1° |
| C14 | C13 | H6 | 119.7° | 120.0° |
| C13 | C14 | H14 | 119.2° | 119.9° |
| C12 | C21 | C20 | 120.2° | 119.9° |
| C12 | C21 | H11 | 119.9° | 120.1° |
| C14 | C15 | C20 | 117.1° | 120.3° |
| C14 | C15 | C16 | 121.2° | 119.8° |
| C15 | C14 | H14 | 119.2° | 120.0° |
| C21 | C20 | C15 | 121.9° | 120.1° |
| C21 | C20 | H10 | 119.1° | 119.9° |
| C20 | C21 | H11 | 119.9° | 120.0° |
| C20 | C15 | C16 | 121.7° | 119.8° |
| C15 | C20 | H10 | 119.0° | 120.0° |
| C15 | C16 | C19 | 110.8° | 109.5° |
| C15 | C16 | C18 | 109.8° | 109.5° |
| C15 | C16 | C17 | 111.1° | 109.5° |
| C19 | C16 | C18 | 108.0° | 109.4° |
| C19 | C16 | C17 | 108.7° | 109.5° |
| C16 | C19 | H18 | 109.5° | 109.5° |
| C16 | C19 | H19 | 109.4° | 109.5° |
| C16 | C19 | H20 | 109.5° | 109.5° |
| C18 | C16 | C17 | 108.3° | 109.5° |
| C16 | C18 | H15 | 109.5° | 109.4° |
| C16 | C18 | H16 | 109.5° | 109.5° |
| C16 | C18 | H17 | 109.5° | 109.4° |
| C16 | C17 | H7 | 109.5° | 109.4° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C16 | C17 | H9 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.5° | 109.4° |
| H7 | C17 | H9 | 109.4° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.4° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.4° |
| H18 | C19 | H20 | 109.4° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C24 | N4 | H13 | 180.0° | 180.0° |
| C24 | N1 | C1 | N2 | 179.7° | 180.0° |
| C24 | N1 | C1 | C4 | 0.1° | 0.0° |
| N1 | C24 | N4 | C5 | 1.7° | 0.0° |
| C1 | N1 | C24 | N4 | 1.1° | 0.0° |
| N1 | C1 | N2 | C4 | 179.7° | 180.0° |
| N1 | C1 | N2 | C2 | 179.7° | 180.0° |
| N1 | C1 | C4 | C5 | 0.7° | 0.0° |
| N1 | C1 | C4 | C3 | 179.6° | 180.0° |
| C1 | N1 | C24 | H13 | 178.9° | 180.0° |
| N1 | C1 | N2 | H24 | 0.3° | 0.0° |
| C24 | N4 | C5 | C4 | 0.9° | 0.0° |
| C24 | N4 | C5 | C6 | 179.4° | 180.0° |
| C1 | N2 | C2 | H24 | 180.0° | 179.9° |
| C1 | N2 | C2 | C3 | 0.2° | 0.1° |
| N2 | C1 | C4 | C5 | 179.7° | 180.0° |
| N2 | C1 | C4 | C3 | 0.1° | 0.0° |
| C1 | N2 | C2 | H21 | 179.9° | 180.0° |
| C2 | N2 | C1 | C4 | 0.0° | 0.0° |
| N2 | C2 | C3 | H21 | 180.0° | 179.9° |
| N2 | C2 | C3 | C4 | 0.2° | 0.1° |
| N2 | C2 | C3 | H23 | 179.8° | 180.0° |
| C1 | C4 | C5 | N4 | 0.1° | 0.0° |
| C1 | C4 | C3 | C2 | 0.2° | 0.1° |
| C1 | C4 | C5 | C3 | 179.7° | 179.9° |
| C1 | C4 | C5 | C6 | 179.5° | 180.0° |
| C1 | C4 | C3 | H23 | 179.8° | 180.0° |
| C4 | C1 | N2 | H24 | 180.0° | 180.0° |
| N4 | C5 | C4 | C6 | 179.6° | 180.0° |
| N4 | C5 | C4 | C3 | 179.8° | 179.9° |
| N4 | C5 | C6 | C23 | 144.7° | 144.8° |
| N4 | C5 | C6 | C7 | 34.3° | 35.0° |
| C5 | N4 | C24 | H13 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 179.9° |
| C2 | C3 | C4 | H23 | 180.0° | 179.9° |
| C3 | C2 | N2 | H24 | 179.9° | 180.0° |
| C4 | C5 | C6 | C23 | 35.0° | 35.3° |
| C4 | C5 | C6 | C7 | 146.1° | 145.0° |
| C5 | C4 | C3 | H23 | 0.5° | 0.1° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | H21 | 179.8° | 180.0° |
| C5 | C6 | C23 | C7 | 179.0° | 179.7° |
| C5 | C6 | C23 | C22 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C5 | C6 | C7 | H2 | 0.7° | 0.1° |
| C5 | C6 | C23 | H22 | 1.1° | 0.0° |
| C6 | C23 | C22 | H22 | 180.0° | 180.0° |
| C6 | C23 | C22 | C9 | 1.4° | 0.0° |
| C23 | C6 | C7 | C8 | 1.6° | 0.3° |
| C23 | C6 | C7 | H2 | 178.3° | 179.8° |
| C6 | C23 | C22 | H12 | 178.6° | 179.7° |
| C22 | C23 | C6 | C7 | 2.0° | 0.2° |
| C23 | C22 | C9 | H12 | 180.0° | 179.7° |
| C23 | C22 | C9 | C8 | 0.3° | 0.3° |
| C23 | C22 | C9 | C10 | 178.9° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C6 | C7 | C8 | H3 | 179.4° | 180.0° |
| C7 | C6 | C23 | H22 | 177.9° | 179.7° |
| C22 | C9 | C8 | C7 | 0.1° | 0.2° |
| C22 | C9 | C8 | C10 | 179.1° | 179.7° |
| C22 | C9 | C10 | N3 | 169.0° | 90.0° |
| C22 | C9 | C8 | H3 | 179.9° | 179.7° |
| C22 | C9 | C10 | H4 | 70.5° | 30.0° |
| C22 | C9 | C10 | H5 | 48.5° | 150.0° |
| C9 | C22 | C23 | H22 | 178.6° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.3° | 179.9° |
| O1 | C11 | N3 | C10 | 7.1° | 0.1° |
| O1 | C11 | N3 | C12 | 177.8° | 180.0° |
| O1 | C11 | C12 | C13 | 15.6° | 0.0° |
| O1 | C11 | C12 | C21 | 165.1° | 179.9° |
| O1 | C11 | N3 | H1 | 172.8° | 180.0° |
| C8 | C9 | C10 | N3 | 11.8° | 90.3° |
| C9 | C8 | C7 | H2 | 179.4° | 180.0° |
| C8 | C9 | C10 | H4 | 108.7° | 149.7° |
| C8 | C9 | C10 | H5 | 132.3° | 29.7° |
| C8 | C9 | C22 | H12 | 179.7° | 180.0° |
| C9 | C10 | N3 | H4 | 120.5° | 120.0° |
| C9 | C10 | N3 | H5 | 120.5° | 120.0° |
| C9 | C10 | N3 | C11 | 90.6° | 180.0° |
| C9 | C10 | N3 | H1 | 89.4° | 0.0° |
| C10 | C9 | C8 | H3 | 0.7° | 0.0° |
| C9 | C10 | H4 | H5 | 118.5° | 120.0° |
| C10 | C9 | C22 | H12 | 1.1° | 0.3° |
| C10 | N3 | C11 | H1 | 180.0° | 180.0° |
| C10 | N3 | C11 | C12 | 170.6° | 180.0° |
| N3 | C10 | H4 | H5 | 118.5° | 120.0° |
| N3 | C11 | C12 | C13 | 162.3° | 179.9° |
| N3 | C11 | C12 | C21 | 17.1° | 0.0° |
| C11 | N3 | C10 | H4 | 29.9° | 60.0° |
| C11 | N3 | C10 | H5 | 148.9° | 60.0° |
| C11 | C12 | C13 | C21 | 179.3° | 179.9° |
| C11 | C12 | C13 | C14 | 178.9° | 180.0° |
| C11 | C12 | C21 | C20 | 179.0° | 180.0° |
| C12 | C11 | N3 | H1 | 9.4° | 0.0° |
| C11 | C12 | C13 | H6 | 1.1° | 0.3° |
| C11 | C12 | C21 | H11 | 1.0° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.8° | 0.1° |
| C13 | C12 | C21 | C20 | 0.3° | 0.1° |
| C13 | C12 | C21 | H11 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| C14 | C13 | C12 | C21 | 0.4° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C20 | 1.0° | 0.1° |
| C13 | C14 | C15 | C16 | 179.0° | 180.0° |
| C12 | C21 | C20 | H11 | 180.0° | 180.0° |
| C12 | C21 | C20 | C15 | 0.6° | 0.1° |
| C21 | C12 | C13 | H6 | 179.6° | 179.7° |
| C12 | C21 | C20 | H10 | 179.4° | 180.0° |
| C14 | C15 | C20 | C21 | 1.0° | 0.1° |
| C14 | C15 | C20 | C16 | 177.9° | 180.0° |
| C14 | C15 | C16 | C19 | 22.3° | 0.0° |
| C14 | C15 | C16 | C18 | 96.9° | 120.0° |
| C14 | C15 | C16 | C17 | 143.3° | 120.0° |
| C15 | C14 | C13 | H6 | 179.2° | 179.7° |
| C14 | C15 | C20 | H10 | 179.0° | 180.0° |
| C21 | C20 | C15 | H10 | 180.0° | 179.9° |
| C21 | C20 | C15 | C16 | 178.9° | 180.0° |
| C20 | C15 | C16 | C19 | 159.8° | 180.0° |
| C20 | C15 | C16 | C18 | 80.9° | 60.0° |
| C20 | C15 | C16 | C17 | 38.9° | 60.0° |
| C15 | C20 | C21 | H11 | 179.4° | 180.0° |
| C20 | C15 | C14 | H14 | 179.0° | 180.0° |
| C15 | C16 | C19 | C18 | 120.3° | 120.0° |
| C15 | C16 | C19 | C17 | 122.4° | 120.0° |
| C15 | C16 | C18 | C17 | 121.5° | 120.0° |
| C15 | C16 | C17 | H7 | 180.0° | 60.0° |
| C15 | C16 | C17 | H8 | 60.0° | 180.0° |
| C15 | C16 | C17 | H9 | 60.0° | 60.0° |
| C16 | C15 | C20 | H10 | 1.1° | 0.1° |
| C16 | C15 | C14 | H14 | 1.0° | 0.0° |
| C15 | C16 | C18 | H15 | 180.0° | 60.0° |
| C15 | C16 | C18 | H16 | 60.0° | 180.0° |
| C15 | C16 | C18 | H17 | 60.0° | 60.0° |
| C15 | C16 | C19 | H18 | 180.0° | 60.0° |
| C15 | C16 | C19 | H19 | 60.0° | 180.0° |
| C15 | C16 | C19 | H20 | 60.0° | 59.9° |
| C19 | C16 | C18 | C17 | 117.6° | 120.0° |
| C19 | C16 | C17 | H7 | 57.8° | 180.0° |
| C19 | C16 | C17 | H8 | 177.8° | 60.0° |
| C19 | C16 | C17 | H9 | 62.1° | 60.1° |
| C19 | C16 | C18 | H15 | 59.1° | 60.0° |
| C19 | C16 | C18 | H16 | 60.9° | 60.0° |
| C19 | C16 | C18 | H17 | 179.1° | 180.0° |
| C16 | C19 | H18 | H19 | 120.0° | 120.0° |
| C16 | C19 | H18 | H20 | 120.0° | 120.0° |
| C16 | C19 | H19 | H20 | 120.0° | 120.1° |
| C18 | C16 | C17 | H7 | 59.3° | 60.0° |
| C18 | C16 | C17 | H8 | 60.7° | 60.0° |
| C18 | C16 | C17 | H9 | 179.3° | 180.0° |
| C16 | C18 | H15 | H16 | 120.0° | 120.0° |
| C16 | C18 | H15 | H17 | 120.0° | 119.9° |
| C16 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C16 | C19 | H18 | 59.7° | 180.0° |
| C18 | C16 | C19 | H19 | 179.7° | 60.0° |
| C18 | C16 | C19 | H20 | 60.3° | 60.0° |
| C16 | C17 | H7 | H8 | 120.0° | 120.0° |
| C16 | C17 | H7 | H9 | 120.0° | 120.0° |
| C16 | C17 | H8 | H9 | 120.0° | 120.1° |
| C17 | C16 | C18 | H15 | 58.5° | 180.0° |
| C17 | C16 | C18 | H16 | 178.5° | 60.0° |
| C17 | C16 | C18 | H17 | 61.5° | 60.0° |
| C17 | C16 | C19 | H18 | 57.6° | 60.0° |
| C17 | C16 | C19 | H19 | 62.4° | 60.0° |
| C17 | C16 | C19 | H20 | 177.6° | 180.0° |
| H1 | N3 | C10 | H4 | 150.1° | 120.0° |
| H1 | N3 | C10 | H5 | 31.1° | 120.0° |
| H2 | C7 | C8 | H3 | 0.6° | 0.1° |
| H6 | C13 | C14 | H14 | 0.8° | 0.3° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H10 | C20 | C21 | H11 | 0.6° | 0.1° |
| H12 | C22 | C23 | H22 | 1.4° | 0.3° |
| H15 | C18 | H16 | H17 | 120.0° | 120.1° |
| H18 | C19 | H19 | H20 | 120.0° | 119.9° |
| H21 | C2 | C3 | H23 | 0.2° | 0.1° |
| H21 | C2 | N2 | H24 | 0.1° | 0.1° |
