S6L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C22 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | N3 | sing | 1.35Å | 1.35Å | |
| C23 | N4 | sing | 1.47Å | 1.48Å | |
| N3 | C19 | sing | 1.40Å | 1.42Å | |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | O | sing | 1.36Å | 1.40Å | |
| O | C10 | sing | 1.36Å | 1.40Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.44Å | Aromatic |
| C7 | N | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C15 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N2 | trip | 1.14Å | 1.14Å | |
| C14 | N1 | sing | 1.38Å | 1.34Å | |
| C14 | N | sing | 1.36Å | 1.37Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H41N | sing | 1.01Å | 1.00Å | |
| N4 | H42N | sing | 1.01Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C22 | C23 | 118.3° | 120.0° |
| O1 | C22 | N3 | 124.7° | 119.9° |
| C23 | C22 | N3 | 117.0° | 120.0° |
| C22 | C23 | N4 | 110.6° | 109.5° |
| C22 | C23 | H231 | 109.2° | 109.5° |
| C22 | C23 | H232 | 109.2° | 109.5° |
| C22 | N3 | C19 | 129.1° | 120.0° |
| C22 | N3 | H3 | 115.5° | 120.0° |
| N4 | C23 | H231 | 109.2° | 109.5° |
| N4 | C23 | H232 | 109.1° | 109.4° |
| C23 | N4 | H41N | 109.5° | 111.0° |
| C23 | N4 | H42N | 109.4° | 110.9° |
| N3 | C19 | C18 | 118.4° | 120.0° |
| N3 | C19 | C20 | 122.1° | 120.0° |
| C19 | N3 | H3 | 115.4° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.4° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.1° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C18 | C17 | H17 | 120.2° | 120.0° |
| C17 | C16 | C21 | 120.2° | 120.0° |
| C17 | C16 | O | 118.8° | 119.9° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C20 | C21 | C16 | 119.8° | 120.1° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | H21 | 120.1° | 119.9° |
| C21 | C16 | O | 120.9° | 120.1° |
| C16 | C21 | H21 | 120.1° | 120.0° |
| C16 | O | C10 | 121.7° | 117.9° |
| O | C10 | C9 | 119.5° | 119.9° |
| O | C10 | C11 | 119.4° | 120.0° |
| C9 | C10 | C11 | 121.1° | 120.1° |
| C10 | C9 | C8 | 120.1° | 120.6° |
| C10 | C9 | H9 | 119.9° | 119.7° |
| C10 | C11 | C12 | 119.2° | 119.6° |
| C10 | C11 | H11 | 120.4° | 120.2° |
| C9 | C8 | C7 | 119.2° | 120.1° |
| C8 | C9 | H9 | 120.0° | 119.7° |
| C9 | C8 | H8 | 120.4° | 120.0° |
| C8 | C7 | C12 | 121.0° | 119.4° |
| C8 | C7 | N | 130.4° | 132.8° |
| C7 | C8 | H8 | 120.4° | 119.9° |
| C11 | C12 | C7 | 119.2° | 120.2° |
| C11 | C12 | C13 | 134.8° | 133.6° |
| C12 | C11 | H11 | 120.4° | 120.2° |
| C7 | C12 | C13 | 106.0° | 106.2° |
| C12 | C7 | N | 108.5° | 107.8° |
| C12 | C13 | C15 | 126.1° | 126.9° |
| C12 | C13 | C14 | 108.3° | 106.3° |
| C7 | N | C14 | 109.1° | 110.4° |
| C7 | N | C6 | 125.1° | 124.8° |
| C15 | C13 | C14 | 125.4° | 126.8° |
| C13 | C15 | N2 | 175.6° | 180.0° |
| C13 | C14 | N1 | 128.5° | 125.4° |
| C13 | C14 | N | 108.0° | 109.2° |
| N1 | C14 | N | 123.5° | 125.4° |
| C14 | N1 | H11N | 109.5° | 120.0° |
| C14 | N1 | H12N | 109.4° | 120.0° |
| C14 | N | C6 | 125.8° | 124.8° |
| N | C6 | C3 | 114.9° | 109.4° |
| N | C6 | H61C | 108.1° | 109.5° |
| N | C6 | H62C | 108.1° | 109.5° |
| C6 | C3 | C2 | 120.5° | 120.0° |
| C6 | C3 | C4 | 121.1° | 120.0° |
| C3 | C6 | H61C | 108.1° | 109.5° |
| C3 | C6 | H62C | 108.1° | 109.5° |
| C2 | C3 | C4 | 118.4° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C2 | C1 | C | 120.2° | 120.0° |
| C1 | C2 | H2 | 119.6° | 119.9° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C | C5 | 119.6° | 119.9° |
| C | C1 | H1 | 119.9° | 120.0° |
| C1 | C | H | 120.2° | 120.0° |
| C4 | C5 | C | 120.3° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C | H | 120.2° | 120.0° |
| C | C5 | H5 | 119.9° | 119.9° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H41N | N4 | H42N | 109.5° | 111.0° |
| H11N | N1 | H12N | 109.5° | 120.0° |
| H61C | C6 | H62C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C22 | C23 | N3 | 179.8° | 179.7° |
| O1 | C22 | C23 | N4 | 47.7° | 0.0° |
| O1 | C22 | N3 | C19 | 10.6° | 4.1° |
| O1 | C22 | C23 | H231 | 72.4° | 120.0° |
| O1 | C22 | C23 | H232 | 167.9° | 120.0° |
| O1 | C22 | N3 | H3 | 169.4° | 175.9° |
| C22 | C23 | N4 | H231 | 120.2° | 120.0° |
| C22 | C23 | N4 | H232 | 120.2° | 120.0° |
| C23 | C22 | N3 | C19 | 169.6° | 175.6° |
| C22 | C23 | H231 | H232 | 119.5° | 120.0° |
| C23 | C22 | N3 | H3 | 10.4° | 4.3° |
| C22 | C23 | N4 | H41N | 180.0° | 180.0° |
| C22 | C23 | N4 | H42N | 60.0° | 56.0° |
| N3 | C22 | C23 | N4 | 132.0° | 179.7° |
| C22 | N3 | C19 | H3 | 180.0° | 180.0° |
| C22 | N3 | C19 | C18 | 179.1° | 35.2° |
| C22 | N3 | C19 | C20 | 3.2° | 145.1° |
| N3 | C22 | C23 | H231 | 107.8° | 59.7° |
| N3 | C22 | C23 | H232 | 11.9° | 60.3° |
| N4 | C23 | H231 | H232 | 119.4° | 119.9° |
| C23 | N4 | H41N | H42N | 120.0° | 123.9° |
| N3 | C19 | C18 | C20 | 176.0° | 179.7° |
| N3 | C19 | C18 | C17 | 174.8° | 179.9° |
| N3 | C19 | C20 | C21 | 173.7° | 180.0° |
| N3 | C19 | C18 | H18 | 5.2° | 0.0° |
| N3 | C19 | C20 | H20 | 6.3° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.9° | 0.1° |
| C18 | C19 | C20 | C21 | 2.1° | 0.3° |
| C18 | C19 | N3 | H3 | 0.9° | 144.8° |
| C18 | C19 | C20 | H20 | 177.9° | 179.8° |
| C19 | C18 | C17 | H17 | 179.1° | 180.0° |
| C20 | C19 | C18 | C17 | 1.2° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 1.0° | 0.1° |
| C20 | C19 | N3 | H3 | 176.8° | 34.9° |
| C20 | C19 | C18 | H18 | 178.8° | 179.7° |
| C19 | C20 | C21 | H21 | 179.0° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 2.0° | 0.3° |
| C18 | C17 | C16 | O | 174.7° | 180.0° |
| C17 | C16 | C21 | C20 | 1.1° | 0.2° |
| C17 | C16 | C21 | O | 176.6° | 179.7° |
| C17 | C16 | O | C10 | 160.5° | 174.2° |
| C16 | C17 | C18 | H18 | 179.2° | 180.0° |
| C17 | C16 | C21 | H21 | 178.9° | 179.7° |
| C20 | C21 | C16 | H21 | 180.0° | 180.0° |
| C20 | C21 | C16 | O | 175.5° | 180.0° |
| C21 | C16 | O | C10 | 22.8° | 6.1° |
| C16 | C21 | C20 | H20 | 179.0° | 180.0° |
| C21 | C16 | C17 | H17 | 178.0° | 179.8° |
| C16 | O | C10 | C9 | 67.3° | 113.3° |
| C16 | O | C10 | C11 | 114.9° | 66.5° |
| O | C16 | C17 | H17 | 5.3° | 0.1° |
| O | C16 | C21 | H21 | 4.5° | 0.0° |
| O | C10 | C9 | C11 | 177.7° | 179.7° |
| O | C10 | C9 | C8 | 176.8° | 180.0° |
| O | C10 | C11 | C12 | 176.4° | 180.0° |
| O | C10 | C9 | H9 | 3.2° | 0.0° |
| O | C10 | C11 | H11 | 3.6° | 0.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.3° |
| C9 | C10 | C11 | H11 | 178.7° | 179.7° |
| C10 | C9 | C8 | H8 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 0.3° | 0.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C11 | C10 | C9 | H9 | 179.1° | 179.8° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 1.5° | 0.3° |
| C9 | C8 | C7 | N | 176.5° | 180.0° |
| C8 | C7 | C12 | C11 | 1.1° | 0.3° |
| C8 | C7 | C12 | N | 178.3° | 179.8° |
| C8 | C7 | C12 | C13 | 178.9° | 179.7° |
| C8 | C7 | N | C14 | 179.2° | 179.6° |
| C8 | C7 | N | C6 | 2.6° | 0.1° |
| C7 | C8 | C9 | H9 | 179.5° | 180.0° |
| C11 | C12 | C7 | C13 | 180.0° | 180.0° |
| C11 | C12 | C7 | N | 177.3° | 179.9° |
| C11 | C12 | C13 | C15 | 2.8° | 0.0° |
| C11 | C12 | C13 | C14 | 178.1° | 180.0° |
| C7 | C12 | C13 | C15 | 177.3° | 180.0° |
| C7 | C12 | C13 | C14 | 1.9° | 0.1° |
| C12 | C7 | N | C14 | 2.7° | 0.2° |
| C12 | C7 | N | C6 | 175.5° | 179.8° |
| C7 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C7 | C8 | H8 | 178.5° | 179.7° |
| C13 | C12 | C7 | N | 2.7° | 0.1° |
| C12 | C13 | C15 | C14 | 174.6° | 179.9° |
| C12 | C13 | C15 | N2 | 3.1° | 46.3° |
| C12 | C13 | C14 | N1 | 179.9° | 180.0° |
| C12 | C13 | C14 | N | 0.3° | 0.2° |
| C13 | C12 | C11 | H11 | 0.3° | 0.0° |
| C7 | N | C14 | C13 | 1.4° | 0.2° |
| C7 | N | C14 | N1 | 178.4° | 179.9° |
| C7 | N | C14 | C6 | 178.1° | 179.7° |
| C7 | N | C6 | C3 | 72.8° | 90.0° |
| N | C7 | C8 | H8 | 3.6° | 0.0° |
| C7 | N | C6 | H61C | 48.0° | 150.0° |
| C7 | N | C6 | H62C | 166.4° | 29.9° |
| C15 | C13 | C14 | N1 | 4.5° | 0.0° |
| C15 | C13 | C14 | N | 175.7° | 179.9° |
| C14 | C13 | C15 | N2 | 171.5° | 133.7° |
| C13 | C14 | N1 | N | 179.8° | 179.8° |
| C13 | C14 | N | C6 | 176.7° | 179.9° |
| C13 | C14 | N1 | H11N | 180.0° | 0.0° |
| C13 | C14 | N1 | H12N | 60.0° | 179.9° |
| N1 | C14 | N | C6 | 3.5° | 0.3° |
| C14 | N1 | H11N | H12N | 120.0° | 179.9° |
| C14 | N | C6 | C3 | 109.4° | 89.6° |
| N | C14 | N1 | H11N | 0.2° | 179.8° |
| N | C14 | N1 | H12N | 120.3° | 0.1° |
| C14 | N | C6 | H61C | 129.8° | 30.4° |
| C14 | N | C6 | H62C | 11.4° | 150.4° |
| N | C6 | C3 | H61C | 120.8° | 120.0° |
| N | C6 | C3 | H62C | 120.8° | 120.0° |
| N | C6 | C3 | C2 | 146.3° | 90.0° |
| N | C6 | C3 | C4 | 36.4° | 90.3° |
| N | C6 | H61C | H62C | 117.5° | 120.1° |
| C6 | C3 | C2 | C4 | 177.4° | 179.8° |
| C6 | C3 | C2 | C1 | 177.8° | 180.0° |
| C6 | C3 | C4 | C5 | 176.8° | 180.0° |
| C3 | C6 | H61C | H62C | 117.5° | 120.0° |
| C6 | C3 | C2 | H2 | 2.2° | 0.1° |
| C6 | C3 | C4 | H4 | 3.2° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 1.0° | 0.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.3° |
| C2 | C3 | C6 | H61C | 25.5° | 30.0° |
| C2 | C3 | C6 | H62C | 93.0° | 150.0° |
| C2 | C3 | C4 | H4 | 179.4° | 179.8° |
| C3 | C2 | C1 | H1 | 179.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 1.0° | 0.0° |
| C4 | C3 | C6 | H61C | 157.2° | 149.8° |
| C4 | C3 | C6 | H62C | 84.4° | 29.7° |
| C4 | C3 | C2 | H2 | 179.6° | 179.7° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.7° | 0.2° |
| C2 | C1 | C | H | 179.3° | 180.0° |
| C1 | C | C5 | C4 | 0.3° | 0.2° |
| C1 | C | C5 | H | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C | C5 | H5 | 179.7° | 179.7° |
| C4 | C5 | C | H5 | 180.0° | 179.9° |
| C4 | C5 | C | H | 179.7° | 180.0° |
| C | C5 | C4 | H4 | 179.0° | 180.0° |
| C5 | C | C1 | H1 | 179.4° | 179.7° |
| H231 | C23 | N4 | H41N | 59.8° | 60.0° |
| H231 | C23 | N4 | H42N | 179.8° | 176.1° |
| H232 | C23 | N4 | H41N | 59.8° | 60.0° |
| H232 | C23 | N4 | H42N | 60.2° | 64.0° |
| H18 | C18 | C17 | H17 | 0.8° | 0.1° |
| H20 | C20 | C21 | H21 | 1.0° | 0.0° |
| H9 | C9 | C8 | H8 | 0.5° | 0.0° |
| H2 | C2 | C1 | H1 | 1.0° | 0.0° |
| H4 | C4 | C5 | H5 | 1.0° | 0.1° |
| H1 | C1 | C | H | 0.7° | 0.0° |
| H | C | C5 | H5 | 0.3° | 0.0° |
