A1LVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | N03 | sing | 1.21Å | 1.31Å | Aromatic |
| O01 | C16 | sing | 1.34Å | 1.30Å | Aromatic |
| N03 | C09 | doub | 1.30Å | 1.33Å | Aromatic |
| N05 | C19 | sing | 1.39Å | 1.45Å | |
| C19 | N04 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.53Å | |
| C16 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| N04 | C23 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C09 | C07 | sing | 1.51Å | 1.53Å | |
| C14 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.51Å | 1.53Å | |
| C10 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | O02 | sing | 1.43Å | 1.40Å | |
| C12 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| O02 | C22 | sing | 1.36Å | 1.40Å | |
| N06 | C22 | doub | 1.32Å | 1.32Å | Aromatic |
| N06 | C26 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| N05 | H17 | sing | 0.97Å | 1.00Å | |
| N05 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | O01 | C16 | 111.7° | 111.4° |
| O01 | N03 | C09 | 110.2° | 112.0° |
| O01 | C16 | C18 | 126.0° | 127.0° |
| O01 | C16 | C13 | 107.4° | 106.1° |
| N03 | C09 | C13 | 105.9° | 106.6° |
| N03 | C09 | C07 | 127.1° | 126.7° |
| N05 | C19 | N04 | 119.5° | 119.8° |
| N05 | C19 | C18 | 119.7° | 119.8° |
| C19 | N05 | H17 | 109.5° | 120.0° |
| C19 | N05 | H18 | 109.5° | 120.0° |
| N04 | C19 | C18 | 120.8° | 120.4° |
| C19 | N04 | C23 | 123.0° | 121.8° |
| C19 | C18 | C16 | 121.4° | 120.6° |
| C19 | C18 | C20 | 118.3° | 118.8° |
| C18 | C16 | C13 | 126.7° | 126.9° |
| C16 | C18 | C20 | 120.2° | 120.6° |
| C16 | C13 | C09 | 104.9° | 103.8° |
| C16 | C13 | H1 | 127.5° | 128.1° |
| N04 | C23 | C21 | 119.2° | 121.1° |
| N04 | C23 | H14 | 120.4° | 119.5° |
| C18 | C20 | C21 | 118.8° | 118.4° |
| C18 | C20 | H5 | 120.6° | 120.8° |
| C23 | C21 | C20 | 119.9° | 119.5° |
| C23 | C21 | H6 | 120.0° | 120.2° |
| C21 | C23 | H14 | 120.4° | 119.4° |
| C21 | C20 | H5 | 120.6° | 120.8° |
| C20 | C21 | H6 | 120.0° | 120.3° |
| C14 | C11 | C08 | 120.2° | 120.0° |
| C11 | C14 | C10 | 120.1° | 120.0° |
| C14 | C11 | H11 | 119.9° | 120.0° |
| C11 | C14 | H13 | 120.0° | 120.0° |
| C11 | C08 | C07 | 120.6° | 120.0° |
| C11 | C08 | C12 | 119.7° | 120.0° |
| C08 | C11 | H11 | 119.9° | 120.0° |
| C13 | C09 | C07 | 126.9° | 126.7° |
| C09 | C13 | H1 | 127.6° | 128.1° |
| C09 | C07 | C08 | 109.8° | 109.5° |
| C09 | C07 | H9 | 109.4° | 109.5° |
| C09 | C07 | H10 | 109.4° | 109.5° |
| C14 | C10 | C17 | 120.0° | 120.0° |
| C14 | C10 | C15 | 119.8° | 120.0° |
| C10 | C14 | H13 | 119.9° | 120.0° |
| C07 | C08 | C12 | 119.7° | 120.0° |
| C08 | C07 | H9 | 109.4° | 109.4° |
| C08 | C07 | H10 | 109.4° | 109.5° |
| C08 | C12 | C15 | 120.1° | 120.0° |
| C08 | C12 | H12 | 119.9° | 120.0° |
| C17 | C10 | C15 | 120.2° | 120.0° |
| C10 | C17 | O02 | 109.0° | 109.5° |
| C10 | C17 | H3 | 109.6° | 109.5° |
| C10 | C17 | H4 | 109.6° | 109.5° |
| C10 | C15 | C12 | 120.1° | 120.0° |
| C10 | C15 | H2 | 120.0° | 120.0° |
| C17 | O02 | C22 | 113.7° | 117.0° |
| O02 | C17 | H3 | 109.6° | 109.4° |
| O02 | C17 | H4 | 109.6° | 109.4° |
| C12 | C15 | H2 | 119.9° | 120.0° |
| C15 | C12 | H12 | 119.9° | 120.0° |
| O02 | C22 | N06 | 119.8° | 119.7° |
| O02 | C22 | C24 | 119.9° | 119.7° |
| C22 | N06 | C26 | 121.4° | 121.6° |
| N06 | C22 | C24 | 120.3° | 120.6° |
| N06 | C26 | C27 | 121.1° | 120.8° |
| N06 | C26 | H8 | 119.4° | 119.6° |
| C22 | C24 | C25 | 120.2° | 119.1° |
| C22 | C24 | H7 | 119.9° | 120.4° |
| C26 | C27 | C25 | 119.5° | 119.3° |
| C27 | C26 | H8 | 119.5° | 119.6° |
| C26 | C27 | H16 | 120.2° | 120.4° |
| C24 | C25 | C27 | 117.4° | 118.5° |
| C25 | C24 | H7 | 119.9° | 120.4° |
| C24 | C25 | H15 | 121.3° | 120.7° |
| C27 | C25 | H15 | 121.3° | 120.8° |
| C25 | C27 | H16 | 120.2° | 120.3° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H17 | N05 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | O01 | C16 | C18 | 179.7° | 179.8° |
| N03 | O01 | C16 | C13 | 0.2° | 0.2° |
| O01 | N03 | C09 | C13 | 0.1° | 0.1° |
| O01 | N03 | C09 | C07 | 179.8° | 179.9° |
| C16 | O01 | N03 | C09 | 0.2° | 0.0° |
| O01 | C16 | C18 | C19 | 128.3° | 49.9° |
| O01 | C16 | C18 | C13 | 179.4° | 180.0° |
| O01 | C16 | C18 | C20 | 51.9° | 130.0° |
| O01 | C16 | C13 | C09 | 0.1° | 0.3° |
| O01 | C16 | C13 | H1 | 179.9° | 180.0° |
| N03 | C09 | C13 | C16 | 0.0° | 0.2° |
| N03 | C09 | C13 | C07 | 179.9° | 180.0° |
| N03 | C09 | C07 | C08 | 51.3° | 55.0° |
| N03 | C09 | C13 | H1 | 180.0° | 180.0° |
| N03 | C09 | C07 | H9 | 68.7° | 174.9° |
| N03 | C09 | C07 | H10 | 171.4° | 65.0° |
| N05 | C19 | N04 | C18 | 179.8° | 179.6° |
| N05 | C19 | C18 | C16 | 0.3° | 0.4° |
| N05 | C19 | N04 | C23 | 179.9° | 180.0° |
| N05 | C19 | C18 | C20 | 179.9° | 179.7° |
| C19 | N05 | H17 | H18 | 120.0° | 180.0° |
| N04 | C19 | C18 | C16 | 179.9° | 180.0° |
| N04 | C19 | C18 | C20 | 0.1° | 0.1° |
| C19 | N04 | C23 | C21 | 0.1° | 0.6° |
| C19 | N04 | C23 | H14 | 179.9° | 179.9° |
| N04 | C19 | N05 | H17 | 0.0° | 0.1° |
| N04 | C19 | N05 | H18 | 120.0° | 179.9° |
| C19 | C18 | C16 | C20 | 179.8° | 180.0° |
| C19 | C18 | C16 | C13 | 52.3° | 130.1° |
| C18 | C19 | N04 | C23 | 0.2° | 0.4° |
| C19 | C18 | C20 | C21 | 0.0° | 0.0° |
| C19 | C18 | C20 | H5 | 180.0° | 179.8° |
| C18 | C19 | N05 | H17 | 179.8° | 179.7° |
| C18 | C19 | N05 | H18 | 60.2° | 0.3° |
| C16 | C18 | C20 | C21 | 179.8° | 180.0° |
| C18 | C16 | C13 | C09 | 179.6° | 179.7° |
| C18 | C16 | C13 | H1 | 0.4° | 0.0° |
| C16 | C18 | C20 | H5 | 0.2° | 0.3° |
| C13 | C16 | C18 | C20 | 127.5° | 50.0° |
| C16 | C13 | C09 | H1 | 180.0° | 179.8° |
| C16 | C13 | C09 | C07 | 179.9° | 179.7° |
| N04 | C23 | C21 | H14 | 180.0° | 179.5° |
| N04 | C23 | C21 | C20 | 0.0° | 0.6° |
| N04 | C23 | C21 | H6 | 179.9° | 179.5° |
| C18 | C20 | C21 | C23 | 0.1° | 0.3° |
| C18 | C20 | C21 | H5 | 180.0° | 179.8° |
| C18 | C20 | C21 | H6 | 179.9° | 179.8° |
| C23 | C21 | C20 | H6 | 180.0° | 180.0° |
| C23 | C21 | C20 | H5 | 179.9° | 180.0° |
| C20 | C21 | C23 | H14 | 180.0° | 180.0° |
| C14 | C11 | C08 | H11 | 180.0° | 179.9° |
| C11 | C14 | C10 | H13 | 180.0° | 179.8° |
| C14 | C11 | C08 | C07 | 180.0° | 179.9° |
| C14 | C11 | C08 | C12 | 0.2° | 0.2° |
| C11 | C14 | C10 | C17 | 179.8° | 180.0° |
| C11 | C14 | C10 | C15 | 0.0° | 0.4° |
| C11 | C08 | C07 | C09 | 62.7° | 90.3° |
| C08 | C11 | C14 | C10 | 0.1° | 0.1° |
| C11 | C08 | C07 | C12 | 179.8° | 179.7° |
| C11 | C08 | C12 | C15 | 0.1° | 0.3° |
| C11 | C08 | C07 | H9 | 57.3° | 29.7° |
| C11 | C08 | C07 | H10 | 177.2° | 149.8° |
| C11 | C08 | C12 | H12 | 180.0° | 179.8° |
| C08 | C11 | C14 | H13 | 179.9° | 179.9° |
| C13 | C09 | C07 | C08 | 128.6° | 125.0° |
| C13 | C09 | C07 | H9 | 111.3° | 5.0° |
| C13 | C09 | C07 | H10 | 8.5° | 115.0° |
| C09 | C07 | C08 | H9 | 120.0° | 120.0° |
| C09 | C07 | C08 | H10 | 120.1° | 120.0° |
| C09 | C07 | C08 | C12 | 117.4° | 90.0° |
| C07 | C09 | C13 | H1 | 0.0° | 0.0° |
| C09 | C07 | H9 | H10 | 119.8° | 120.0° |
| C14 | C10 | C17 | C15 | 179.7° | 179.7° |
| C14 | C10 | C17 | O02 | 154.5° | 89.7° |
| C14 | C10 | C15 | C12 | 0.1° | 0.3° |
| C14 | C10 | C15 | H2 | 179.9° | 179.7° |
| C14 | C10 | C17 | H3 | 34.5° | 30.3° |
| C14 | C10 | C17 | H4 | 85.6° | 150.3° |
| C10 | C14 | C11 | H11 | 179.8° | 180.0° |
| C07 | C08 | C12 | C15 | 179.9° | 180.0° |
| C08 | C07 | H9 | H10 | 119.9° | 120.0° |
| C07 | C08 | C11 | H11 | 0.1° | 0.0° |
| C07 | C08 | C12 | H12 | 0.1° | 0.0° |
| C08 | C12 | C15 | C10 | 0.1° | 0.0° |
| C08 | C12 | C15 | H12 | 180.0° | 180.0° |
| C08 | C12 | C15 | H2 | 179.9° | 180.0° |
| C12 | C08 | C07 | H9 | 122.5° | 150.0° |
| C12 | C08 | C07 | H10 | 2.6° | 30.0° |
| C12 | C08 | C11 | H11 | 179.8° | 179.7° |
| C10 | C17 | O02 | H3 | 119.9° | 120.0° |
| C10 | C17 | O02 | H4 | 119.9° | 120.0° |
| C17 | C10 | C15 | C12 | 179.9° | 179.9° |
| C10 | C17 | O02 | C22 | 101.4° | 180.0° |
| C17 | C10 | C15 | H2 | 0.1° | 0.0° |
| C10 | C17 | H3 | H4 | 120.2° | 120.0° |
| C17 | C10 | C14 | H13 | 0.2° | 0.2° |
| C15 | C10 | C17 | O02 | 25.8° | 90.0° |
| C10 | C15 | C12 | H2 | 180.0° | 180.0° |
| C15 | C10 | C17 | H3 | 145.7° | 150.0° |
| C15 | C10 | C17 | H4 | 94.1° | 30.0° |
| C10 | C15 | C12 | H12 | 179.9° | 180.0° |
| C15 | C10 | C14 | H13 | 180.0° | 179.8° |
| C17 | O02 | C22 | N06 | 23.7° | 0.3° |
| C17 | O02 | C22 | C24 | 156.5° | 180.0° |
| O02 | C17 | H3 | H4 | 120.2° | 119.9° |
| O02 | C22 | N06 | C24 | 179.8° | 179.7° |
| O02 | C22 | N06 | C26 | 179.9° | 179.7° |
| O02 | C22 | C24 | C25 | 180.0° | 179.7° |
| C22 | O02 | C17 | H3 | 138.7° | 60.0° |
| C22 | O02 | C17 | H4 | 18.6° | 60.0° |
| O02 | C22 | C24 | H7 | 0.1° | 0.3° |
| C22 | N06 | C26 | C27 | 0.0° | 0.0° |
| N06 | C22 | C24 | C25 | 0.1° | 0.0° |
| N06 | C22 | C24 | H7 | 179.9° | 180.0° |
| C22 | N06 | C26 | H8 | 180.0° | 179.9° |
| C26 | N06 | C22 | C24 | 0.1° | 0.0° |
| N06 | C26 | C27 | H8 | 180.0° | 179.9° |
| N06 | C26 | C27 | C25 | 0.0° | 0.1° |
| N06 | C26 | C27 | H16 | 180.0° | 180.0° |
| C22 | C24 | C25 | H7 | 180.0° | 180.0° |
| C22 | C24 | C25 | C27 | 0.1° | 0.1° |
| C22 | C24 | C25 | H15 | 179.9° | 180.0° |
| C26 | C27 | C25 | C24 | 0.1° | 0.1° |
| C26 | C27 | C25 | H16 | 180.0° | 179.9° |
| C26 | C27 | C25 | H15 | 180.0° | 180.0° |
| C24 | C25 | C27 | H15 | 180.0° | 179.9° |
| C24 | C25 | C27 | H16 | 180.0° | 180.0° |
| C27 | C25 | C24 | H7 | 179.9° | 180.0° |
| C25 | C27 | C26 | H8 | 180.0° | 180.0° |
| H2 | C15 | C12 | H12 | 0.1° | 0.0° |
| H5 | C20 | C21 | H6 | 0.1° | 0.0° |
| H6 | C21 | C23 | H14 | 0.1° | 0.0° |
| H7 | C24 | C25 | H15 | 0.1° | 0.1° |
| H8 | C26 | C27 | H16 | 0.0° | 0.1° |
| H11 | C11 | C14 | H13 | 0.1° | 0.2° |
| H15 | C25 | C27 | H16 | 0.0° | 0.1° |
