A1C06
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C23 | doub | 1.21Å | 1.24Å | |
| C23 | O2 | sing | 1.34Å | 1.22Å | |
| C23 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C16 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.33Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.34Å | Aromatic |
| C14 | C10 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | doub | 1.38Å | 1.28Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.49Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.49Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.28Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| N | C24 | sing | 1.35Å | 1.41Å | |
| C24 | O3 | doub | 1.22Å | 1.17Å | |
| C24 | C11 | sing | 1.48Å | 1.48Å | |
| C5 | C6 | sing | 1.38Å | 1.50Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.28Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C8 | C13 | doub | 1.38Å | 1.30Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.30Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C7 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C23 | O2 | 116.9° | 120.0° |
| O1 | C23 | C21 | 121.6° | 120.0° |
| O2 | C23 | C21 | 121.4° | 120.0° |
| C23 | O2 | H2 | 109.5° | 117.0° |
| C23 | C21 | C22 | 110.1° | 109.5° |
| C23 | C21 | C20 | 107.1° | 109.5° |
| C23 | C21 | H16 | 109.7° | 109.5° |
| C22 | C21 | C20 | 110.3° | 109.4° |
| C22 | C21 | H16 | 109.9° | 109.5° |
| C21 | C22 | H17 | 109.5° | 109.4° |
| C21 | C22 | H18 | 109.5° | 109.4° |
| C21 | C22 | H19 | 109.4° | 109.5° |
| C21 | C20 | C16 | 109.0° | 109.5° |
| C21 | C20 | H14 | 109.6° | 109.5° |
| C21 | C20 | H15 | 109.6° | 109.4° |
| C20 | C21 | H16 | 109.7° | 109.5° |
| C20 | C16 | C17 | 123.1° | 119.9° |
| C20 | C16 | C15 | 115.5° | 120.0° |
| C16 | C20 | H14 | 109.6° | 109.5° |
| C16 | C20 | H15 | 109.6° | 109.4° |
| C16 | C17 | C18 | 118.6° | 120.2° |
| C17 | C16 | C15 | 121.3° | 120.1° |
| C16 | C17 | H11 | 120.7° | 119.9° |
| C17 | C18 | C19 | 119.5° | 120.1° |
| C18 | C17 | H11 | 120.7° | 119.9° |
| C17 | C18 | H12 | 120.2° | 119.9° |
| C16 | C15 | C14 | 120.7° | 119.9° |
| C16 | C15 | H10 | 119.6° | 120.0° |
| C18 | C19 | C14 | 121.1° | 119.9° |
| C19 | C18 | H12 | 120.2° | 119.9° |
| C18 | C19 | H13 | 119.5° | 120.1° |
| C15 | C14 | C19 | 118.7° | 119.8° |
| C15 | C14 | C10 | 115.9° | 120.1° |
| C14 | C15 | H10 | 119.7° | 120.1° |
| C19 | C14 | C10 | 125.3° | 120.1° |
| C14 | C19 | H13 | 119.5° | 120.1° |
| C14 | C10 | C9 | 122.4° | 120.2° |
| C14 | C10 | C11 | 122.5° | 120.2° |
| C2 | C3 | C4 | 120.7° | 120.0° |
| C3 | C2 | C1 | 120.8° | 120.0° |
| C3 | C2 | H1 | 119.6° | 120.0° |
| C2 | C3 | H20 | 119.6° | 120.0° |
| C3 | C4 | C5 | 118.8° | 120.0° |
| C3 | C4 | H3 | 120.6° | 120.0° |
| C4 | C3 | H20 | 119.7° | 120.0° |
| C9 | C10 | C11 | 115.0° | 119.6° |
| C10 | C9 | C8 | 120.9° | 120.0° |
| C10 | C9 | H23 | 119.5° | 120.0° |
| C10 | C11 | C24 | 122.7° | 120.2° |
| C10 | C11 | C12 | 122.0° | 119.6° |
| C2 | C1 | C6 | 118.3° | 120.0° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| C2 | C1 | H7 | 120.8° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C5 | C4 | H3 | 120.6° | 120.0° |
| C4 | C5 | H4 | 119.9° | 119.9° |
| C9 | C8 | C7 | 127.3° | 119.8° |
| C9 | C8 | C13 | 121.0° | 120.5° |
| C8 | C9 | H23 | 119.5° | 120.0° |
| N | C24 | O3 | 123.7° | 120.0° |
| N | C24 | C11 | 117.0° | 120.0° |
| C24 | N | H5 | 120.0° | 120.0° |
| C24 | N | H6 | 120.0° | 120.1° |
| O3 | C24 | C11 | 119.3° | 120.0° |
| C24 | C11 | C12 | 115.2° | 120.2° |
| C5 | C6 | C1 | 121.1° | 120.0° |
| C5 | C6 | C7 | 118.4° | 120.0° |
| C6 | C5 | H4 | 119.9° | 120.0° |
| C1 | C6 | C7 | 120.3° | 120.0° |
| C6 | C1 | H7 | 120.9° | 120.0° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C11 | C12 | H8 | 119.7° | 120.0° |
| C6 | C7 | C8 | 118.8° | 109.5° |
| C6 | C7 | H21 | 107.1° | 109.5° |
| C6 | C7 | H22 | 107.1° | 109.5° |
| C7 | C8 | C13 | 111.6° | 119.8° |
| C8 | C7 | H21 | 107.1° | 109.5° |
| C8 | C7 | H22 | 107.1° | 109.5° |
| C8 | C13 | C12 | 120.3° | 120.4° |
| C8 | C13 | H9 | 119.8° | 119.9° |
| C13 | C12 | H8 | 119.7° | 120.0° |
| C12 | C13 | H9 | 119.8° | 119.7° |
| H5 | N | H6 | 120.0° | 119.9° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H21 | C7 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C23 | O2 | C21 | 177.8° | 180.0° |
| O1 | C23 | C21 | C22 | 74.8° | 120.0° |
| O1 | C23 | C21 | C20 | 165.3° | 0.1° |
| O1 | C23 | O2 | H2 | 0.0° | 0.0° |
| O1 | C23 | C21 | H16 | 46.3° | 120.0° |
| O2 | C23 | C21 | C22 | 107.5° | 60.0° |
| O2 | C23 | C21 | C20 | 12.4° | 180.0° |
| O2 | C23 | C21 | H16 | 131.4° | 60.0° |
| C23 | C21 | C22 | C20 | 118.0° | 120.0° |
| C23 | C21 | C22 | H16 | 121.0° | 120.0° |
| C23 | C21 | C20 | H16 | 119.0° | 120.1° |
| C23 | C21 | C20 | C16 | 173.3° | 175.0° |
| C21 | C23 | O2 | H2 | 177.9° | 180.0° |
| C23 | C21 | C20 | H14 | 66.8° | 64.9° |
| C23 | C21 | C20 | H15 | 53.4° | 55.1° |
| C23 | C21 | C22 | H17 | 180.0° | 60.0° |
| C23 | C21 | C22 | H18 | 60.0° | 180.0° |
| C23 | C21 | C22 | H19 | 60.0° | 59.9° |
| C22 | C21 | C20 | H16 | 121.1° | 120.0° |
| C22 | C21 | C20 | C16 | 53.4° | 65.0° |
| C22 | C21 | C20 | H14 | 173.3° | 55.0° |
| C22 | C21 | C20 | H15 | 66.5° | 175.0° |
| C21 | C22 | H17 | H18 | 120.0° | 120.0° |
| C21 | C22 | H17 | H19 | 120.0° | 120.0° |
| C21 | C22 | H18 | H19 | 120.0° | 120.0° |
| C21 | C20 | C16 | H14 | 119.9° | 120.1° |
| C21 | C20 | C16 | H15 | 119.9° | 119.9° |
| C21 | C20 | C16 | C17 | 61.9° | 90.0° |
| C21 | C20 | C16 | C15 | 117.0° | 90.0° |
| C21 | C20 | H14 | H15 | 120.2° | 120.0° |
| C20 | C21 | C22 | H17 | 62.0° | 180.0° |
| C20 | C21 | C22 | H18 | 58.0° | 60.0° |
| C20 | C21 | C22 | H19 | 178.0° | 60.0° |
| C20 | C16 | C17 | C15 | 178.8° | 180.0° |
| C20 | C16 | C17 | C18 | 178.4° | 180.0° |
| C20 | C16 | C15 | C14 | 179.3° | 179.9° |
| C20 | C16 | C15 | H10 | 0.7° | 0.0° |
| C20 | C16 | C17 | H11 | 1.6° | 0.0° |
| C16 | C20 | H14 | H15 | 120.2° | 120.0° |
| C16 | C20 | C21 | H16 | 67.7° | 54.9° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.3° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H10 | 179.6° | 180.0° |
| C16 | C17 | C18 | H12 | 178.8° | 180.0° |
| C17 | C16 | C20 | H14 | 58.0° | 30.0° |
| C17 | C16 | C20 | H15 | 178.1° | 150.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 1.0° | 0.5° |
| C17 | C18 | C19 | H13 | 179.0° | 179.9° |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 0.5° | 0.2° |
| C16 | C15 | C14 | C10 | 179.8° | 180.0° |
| C15 | C16 | C17 | H11 | 179.6° | 180.0° |
| C15 | C16 | C20 | H14 | 123.2° | 150.0° |
| C15 | C16 | C20 | H15 | 3.0° | 30.0° |
| C18 | C19 | C14 | C15 | 0.2° | 0.4° |
| C18 | C19 | C14 | H13 | 180.0° | 179.6° |
| C18 | C19 | C14 | C10 | 179.4° | 179.7° |
| C19 | C18 | C17 | H11 | 178.9° | 179.7° |
| C15 | C14 | C19 | C10 | 179.6° | 179.8° |
| C15 | C14 | C10 | C9 | 50.9° | 58.1° |
| C15 | C14 | C10 | C11 | 127.1° | 122.2° |
| C15 | C14 | C19 | H13 | 179.8° | 180.0° |
| C19 | C14 | C10 | C9 | 128.8° | 122.1° |
| C19 | C14 | C10 | C11 | 53.3° | 57.7° |
| C19 | C14 | C15 | H10 | 179.4° | 179.8° |
| C14 | C19 | C18 | H12 | 178.9° | 179.8° |
| C14 | C10 | C9 | C11 | 178.1° | 179.8° |
| C14 | C10 | C9 | C8 | 178.9° | 179.8° |
| C14 | C10 | C11 | C24 | 1.9° | 0.2° |
| C14 | C10 | C11 | C12 | 179.9° | 179.7° |
| C10 | C14 | C15 | H10 | 0.2° | 0.1° |
| C10 | C14 | C19 | H13 | 0.6° | 0.1° |
| C14 | C10 | C9 | H23 | 1.1° | 0.3° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | C6 | 1.2° | 0.3° |
| C2 | C3 | C4 | H3 | 179.8° | 179.8° |
| C3 | C2 | C1 | H7 | 178.8° | 179.7° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C4 | C3 | C2 | H1 | 179.6° | 179.8° |
| C3 | C4 | C5 | H4 | 178.5° | 179.8° |
| C10 | C9 | C8 | H23 | 180.0° | 180.0° |
| C9 | C10 | C11 | C24 | 179.9° | 179.9° |
| C9 | C10 | C11 | C12 | 1.8° | 0.0° |
| C10 | C9 | C8 | C7 | 178.4° | 179.9° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C11 | C24 | N | 76.3° | 173.4° |
| C10 | C11 | C24 | O3 | 104.8° | 6.6° |
| C10 | C11 | C24 | C12 | 178.4° | 179.9° |
| C10 | C11 | C12 | C13 | 1.9° | 0.0° |
| C10 | C11 | C12 | H8 | 178.0° | 180.0° |
| C11 | C10 | C9 | H23 | 179.2° | 180.0° |
| C2 | C1 | C6 | C5 | 2.9° | 0.6° |
| C2 | C1 | C6 | H7 | 180.0° | 180.0° |
| C2 | C1 | C6 | C7 | 178.1° | 180.0° |
| C1 | C2 | C3 | H20 | 179.5° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 3.1° | 0.6° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C5 | C4 | C3 | H20 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 12.8° | 90.0° |
| C9 | C8 | C7 | C13 | 178.4° | 180.0° |
| C9 | C8 | C13 | C12 | 0.1° | 0.0° |
| C9 | C8 | C13 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | H21 | 134.1° | 150.0° |
| C9 | C8 | C7 | H22 | 108.5° | 30.0° |
| N | C24 | O3 | C11 | 178.8° | 180.0° |
| N | C24 | C11 | C12 | 105.3° | 6.5° |
| C24 | N | H5 | H6 | 180.0° | 180.0° |
| O3 | C24 | C11 | C12 | 73.6° | 173.5° |
| O3 | C24 | N | H5 | 0.0° | 0.0° |
| O3 | C24 | N | H6 | 180.0° | 180.0° |
| C24 | C11 | C12 | C13 | 179.7° | 180.0° |
| C11 | C24 | N | H5 | 178.9° | 180.0° |
| C11 | C24 | N | H6 | 1.2° | 0.0° |
| C24 | C11 | C12 | H8 | 0.3° | 0.0° |
| C5 | C6 | C1 | C7 | 175.3° | 179.5° |
| C5 | C6 | C7 | C8 | 106.7° | 90.0° |
| C6 | C5 | C4 | H3 | 178.6° | 180.0° |
| C5 | C6 | C1 | H7 | 177.1° | 179.4° |
| C5 | C6 | C7 | H21 | 131.9° | 150.0° |
| C5 | C6 | C7 | H22 | 14.6° | 30.0° |
| C1 | C6 | C7 | C8 | 77.9° | 90.5° |
| C6 | C1 | C2 | H1 | 178.8° | 180.0° |
| C1 | C6 | C5 | H4 | 176.8° | 179.5° |
| C1 | C6 | C7 | H21 | 43.5° | 29.5° |
| C1 | C6 | C7 | H22 | 160.8° | 149.5° |
| C11 | C12 | C13 | C8 | 0.9° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 179.1° | 180.0° |
| C6 | C7 | C8 | H21 | 121.3° | 120.0° |
| C6 | C7 | C8 | H22 | 121.3° | 120.0° |
| C6 | C7 | C8 | C13 | 168.8° | 90.0° |
| C7 | C6 | C5 | H4 | 1.5° | 0.0° |
| C7 | C6 | C1 | H7 | 1.9° | 0.0° |
| C6 | C7 | H21 | H22 | 115.8° | 120.0° |
| C7 | C8 | C13 | C12 | 178.6° | 180.0° |
| C7 | C8 | C13 | H9 | 1.4° | 0.0° |
| C8 | C7 | H21 | H22 | 115.7° | 120.0° |
| C7 | C8 | C9 | H23 | 1.6° | 0.0° |
| C8 | C13 | C12 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H8 | 179.1° | 180.0° |
| C13 | C8 | C7 | H21 | 47.4° | 30.0° |
| C13 | C8 | C7 | H22 | 69.9° | 150.0° |
| C13 | C8 | C9 | H23 | 179.9° | 180.0° |
| H1 | C2 | C1 | H7 | 1.2° | 0.0° |
| H1 | C2 | C3 | H20 | 0.4° | 0.3° |
| H3 | C4 | C5 | H4 | 1.5° | 0.0° |
| H3 | C4 | C3 | H20 | 0.2° | 0.3° |
| H8 | C12 | C13 | H9 | 0.9° | 0.0° |
| H11 | C17 | C18 | H12 | 1.2° | 0.0° |
| H12 | C18 | C19 | H13 | 1.1° | 0.2° |
| H14 | C20 | C21 | H16 | 52.2° | 175.0° |
| H15 | C20 | C21 | H16 | 172.4° | 65.0° |
| H16 | C21 | C22 | H17 | 59.0° | 60.0° |
| H16 | C21 | C22 | H18 | 179.0° | 60.0° |
| H16 | C21 | C22 | H19 | 61.0° | 180.0° |
| H17 | C22 | H18 | H19 | 120.0° | 120.0° |
