A1L7I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C21 | sing | 1.53Å | 1.54Å | |
| C10 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O01 | doub | 1.21Å | 1.20Å | |
| C18 | N02 | sing | 1.35Å | 1.49Å | |
| N05 | C23 | doub | 1.32Å | 1.51Å | Aromatic |
| N05 | C15 | sing | 1.33Å | 1.46Å | Aromatic |
| C23 | C16 | sing | 1.40Å | 1.55Å | Aromatic |
| N02 | C15 | sing | 1.40Å | 1.46Å | |
| C15 | C11 | doub | 1.39Å | 1.56Å | Aromatic |
| C27 | C25 | doub | 1.37Å | 1.51Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.48Å | Aromatic |
| C25 | C17 | sing | 1.39Å | 1.60Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.54Å | |
| C16 | N03 | doub | 1.33Å | 1.44Å | Aromatic |
| C28 | C26 | doub | 1.38Å | 1.51Å | Aromatic |
| C17 | C13 | sing | 1.47Å | 1.39Å | Aromatic |
| C17 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C22 | doub | 1.36Å | 1.42Å | Aromatic |
| C26 | C20 | sing | 1.39Å | 1.59Å | Aromatic |
| C20 | N04 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N03 | sing | 1.32Å | 1.47Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.55Å | |
| C22 | N04 | sing | 1.36Å | 1.40Å | Aromatic |
| C09 | C12 | sing | 1.53Å | 1.58Å | |
| C12 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | N06 | sing | 1.47Å | 1.47Å | |
| N06 | C29 | doub | 1.30Å | 1.29Å | |
| C29 | N08 | sing | 1.38Å | 1.49Å | |
| C29 | N07 | sing | 1.37Å | 1.48Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N04 | H23 | sing | 0.97Å | 1.00Å | |
| N07 | H25 | sing | 0.97Å | 1.00Å | |
| N07 | H26 | sing | 0.97Å | 1.00Å | |
| N08 | H27 | sing | 0.97Å | 1.00Å | |
| N08 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C14 | C10 | 103.3° | 109.5° |
| C14 | C24 | H6 | 109.5° | 109.5° |
| C14 | C24 | H7 | 109.5° | 109.5° |
| C14 | C24 | H8 | 109.5° | 109.5° |
| C24 | C14 | H15 | 111.0° | 109.5° |
| C24 | C14 | H16 | 111.0° | 109.5° |
| C14 | C10 | C21 | 106.5° | 109.4° |
| C14 | C10 | C18 | 112.6° | 109.5° |
| C14 | C10 | H1 | 108.6° | 109.5° |
| C10 | C14 | H15 | 111.0° | 109.5° |
| C10 | C14 | H16 | 111.0° | 109.5° |
| C21 | C10 | C18 | 112.4° | 109.5° |
| C21 | C10 | H1 | 108.3° | 109.5° |
| C10 | C21 | H2 | 109.5° | 109.5° |
| C10 | C21 | H3 | 109.5° | 109.5° |
| C10 | C21 | H4 | 109.4° | 109.5° |
| C10 | C18 | O01 | 112.6° | 120.0° |
| C10 | C18 | N02 | 126.9° | 120.0° |
| C18 | C10 | H1 | 108.4° | 109.5° |
| O01 | C18 | N02 | 120.4° | 120.0° |
| C18 | N02 | C15 | 128.0° | 120.0° |
| C18 | N02 | H22 | 116.0° | 120.1° |
| C23 | N05 | C15 | 119.8° | 120.1° |
| N05 | C23 | C16 | 120.8° | 119.9° |
| N05 | C23 | H19 | 119.6° | 120.1° |
| N05 | C15 | N02 | 123.0° | 119.9° |
| N05 | C15 | C11 | 118.1° | 120.1° |
| C23 | C16 | C13 | 127.3° | 120.0° |
| C23 | C16 | N03 | 118.5° | 119.9° |
| C16 | C23 | H19 | 119.6° | 120.0° |
| N02 | C15 | C11 | 118.9° | 120.0° |
| C15 | N02 | H22 | 116.0° | 120.0° |
| C15 | C11 | N03 | 121.3° | 120.1° |
| C15 | C11 | C09 | 125.8° | 119.9° |
| C25 | C27 | C28 | 119.3° | 120.5° |
| C27 | C25 | C17 | 118.0° | 119.8° |
| C27 | C25 | H20 | 121.0° | 120.1° |
| C25 | C27 | H21 | 120.4° | 119.8° |
| C27 | C28 | C26 | 122.8° | 120.6° |
| C27 | C28 | H10 | 118.6° | 119.7° |
| C28 | C27 | H21 | 120.3° | 119.7° |
| C25 | C17 | C13 | 130.7° | 134.0° |
| C25 | C17 | C20 | 122.8° | 120.0° |
| C17 | C25 | H20 | 121.0° | 120.1° |
| C13 | C16 | N03 | 114.2° | 120.1° |
| C16 | C13 | C17 | 124.7° | 126.6° |
| C16 | C13 | C22 | 125.7° | 126.7° |
| C16 | N03 | C11 | 121.4° | 120.0° |
| C28 | C26 | C20 | 118.7° | 119.7° |
| C28 | C26 | H9 | 120.6° | 120.1° |
| C26 | C28 | H10 | 118.6° | 119.7° |
| C13 | C17 | C20 | 106.4° | 106.0° |
| C17 | C13 | C22 | 109.5° | 106.7° |
| C17 | C20 | C26 | 118.2° | 119.3° |
| C17 | C20 | N04 | 108.7° | 107.4° |
| C13 | C22 | N04 | 107.0° | 109.7° |
| C13 | C22 | H5 | 126.5° | 125.1° |
| C26 | C20 | N04 | 133.0° | 133.3° |
| C20 | C26 | H9 | 120.7° | 120.2° |
| C20 | N04 | C22 | 108.4° | 110.2° |
| C20 | N04 | H23 | 125.8° | 124.9° |
| N03 | C11 | C09 | 112.8° | 120.0° |
| C11 | C09 | C12 | 107.1° | 109.4° |
| C11 | C09 | H11 | 110.1° | 109.4° |
| C11 | C09 | H12 | 110.1° | 109.5° |
| N04 | C22 | H5 | 126.5° | 125.1° |
| C22 | N04 | H23 | 125.8° | 124.8° |
| C09 | C12 | C19 | 113.9° | 109.5° |
| C12 | C09 | H11 | 110.0° | 109.5° |
| C12 | C09 | H12 | 110.1° | 109.5° |
| C09 | C12 | H13 | 108.3° | 109.4° |
| C09 | C12 | H14 | 108.4° | 109.5° |
| C12 | C19 | N06 | 108.9° | 109.5° |
| C19 | C12 | H13 | 108.3° | 109.5° |
| C19 | C12 | H14 | 108.3° | 109.5° |
| C12 | C19 | H17 | 109.6° | 109.5° |
| C12 | C19 | H18 | 109.6° | 109.5° |
| C19 | N06 | C29 | 124.9° | 120.0° |
| N06 | C19 | H17 | 109.6° | 109.5° |
| N06 | C19 | H18 | 109.6° | 109.5° |
| N06 | C29 | N08 | 119.4° | 120.0° |
| N06 | C29 | N07 | 123.5° | 120.0° |
| N08 | C29 | N07 | 117.1° | 120.0° |
| C29 | N08 | H27 | 120.0° | 120.0° |
| C29 | N08 | H24 | 120.0° | 120.0° |
| C29 | N07 | H25 | 120.0° | 120.0° |
| C29 | N07 | H26 | 120.0° | 120.0° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H2 | C21 | H4 | 109.5° | 109.4° |
| H3 | C21 | H4 | 109.4° | 109.4° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H8 | 109.4° | 109.4° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H17 | C19 | H18 | 109.4° | 109.5° |
| H25 | N07 | H26 | 120.0° | 120.0° |
| H27 | N08 | H24 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C14 | C10 | H15 | 119.0° | 120.0° |
| C24 | C14 | C10 | H16 | 119.0° | 120.1° |
| C24 | C14 | C10 | C21 | 76.9° | 65.0° |
| C24 | C14 | C10 | C18 | 159.4° | 175.0° |
| C24 | C14 | C10 | H1 | 39.4° | 55.0° |
| C14 | C24 | H6 | H7 | 120.0° | 120.0° |
| C14 | C24 | H6 | H8 | 120.0° | 120.1° |
| C14 | C24 | H7 | H8 | 120.0° | 120.0° |
| C24 | C14 | H15 | H16 | 122.8° | 120.0° |
| C14 | C10 | C21 | C18 | 123.8° | 120.0° |
| C14 | C10 | C21 | H1 | 116.6° | 120.0° |
| C14 | C10 | C18 | H1 | 120.1° | 120.0° |
| C14 | C10 | C18 | O01 | 100.9° | 0.0° |
| C14 | C10 | C18 | N02 | 81.0° | 180.0° |
| C14 | C10 | C21 | H2 | 180.0° | 60.1° |
| C14 | C10 | C21 | H3 | 60.0° | 60.0° |
| C14 | C10 | C21 | H4 | 60.0° | 180.0° |
| C10 | C14 | C24 | H6 | 180.0° | 180.0° |
| C10 | C14 | C24 | H7 | 60.0° | 60.0° |
| C10 | C14 | C24 | H8 | 60.0° | 60.0° |
| C10 | C14 | H15 | H16 | 122.9° | 120.0° |
| C21 | C10 | C18 | H1 | 119.6° | 120.0° |
| C21 | C10 | C18 | O01 | 138.8° | 120.0° |
| C21 | C10 | C18 | N02 | 39.3° | 60.0° |
| C10 | C21 | H2 | H3 | 120.0° | 120.1° |
| C10 | C21 | H2 | H4 | 120.0° | 120.0° |
| C10 | C21 | H3 | H4 | 119.9° | 120.0° |
| C21 | C10 | C14 | H15 | 164.1° | 55.0° |
| C21 | C10 | C14 | H16 | 42.1° | 174.9° |
| C10 | C18 | O01 | N02 | 178.2° | 180.0° |
| C10 | C18 | N02 | C15 | 0.6° | 180.0° |
| C18 | C10 | C21 | H2 | 56.3° | 59.9° |
| C18 | C10 | C21 | H3 | 63.8° | 180.0° |
| C18 | C10 | C21 | H4 | 176.3° | 60.0° |
| C18 | C10 | C14 | H15 | 40.4° | 65.0° |
| C18 | C10 | C14 | H16 | 81.6° | 55.0° |
| C10 | C18 | N02 | H22 | 179.4° | 0.1° |
| O01 | C18 | N02 | C15 | 178.6° | 0.1° |
| O01 | C18 | C10 | H1 | 19.2° | 120.0° |
| O01 | C18 | N02 | H22 | 1.4° | 180.0° |
| C18 | N02 | C15 | N05 | 41.6° | 0.3° |
| C18 | N02 | C15 | H22 | 180.0° | 179.9° |
| C18 | N02 | C15 | C11 | 136.0° | 180.0° |
| N02 | C18 | C10 | H1 | 158.9° | 60.0° |
| N05 | C23 | C16 | H19 | 180.0° | 179.7° |
| C23 | N05 | C15 | N02 | 177.6° | 179.7° |
| C23 | N05 | C15 | C11 | 0.0° | 0.0° |
| N05 | C23 | C16 | C13 | 179.2° | 179.7° |
| N05 | C23 | C16 | N03 | 2.7° | 0.7° |
| C15 | N05 | C23 | C16 | 2.2° | 0.5° |
| N05 | C15 | N02 | C11 | 177.6° | 179.7° |
| N05 | C15 | C11 | N03 | 1.8° | 0.3° |
| N05 | C15 | C11 | C09 | 177.7° | 179.7° |
| C15 | N05 | C23 | H19 | 177.8° | 179.8° |
| N05 | C15 | N02 | H22 | 138.4° | 179.8° |
| C23 | C16 | C13 | N03 | 178.2° | 179.6° |
| C23 | C16 | C13 | C17 | 61.0° | 174.6° |
| C23 | C16 | C13 | C22 | 121.0° | 5.7° |
| C23 | C16 | N03 | C11 | 0.9° | 0.5° |
| N02 | C15 | C11 | N03 | 179.5° | 180.0° |
| N02 | C15 | C11 | C09 | 4.6° | 0.0° |
| C15 | C11 | N03 | C16 | 1.2° | 0.0° |
| C15 | C11 | N03 | C09 | 176.4° | 180.0° |
| C15 | C11 | C09 | C12 | 168.5° | 90.1° |
| C15 | C11 | C09 | H11 | 71.9° | 150.0° |
| C15 | C11 | C09 | H12 | 48.9° | 30.0° |
| C11 | C15 | N02 | H22 | 44.0° | 0.1° |
| C25 | C27 | C28 | H21 | 180.0° | 180.0° |
| C27 | C25 | C17 | H20 | 180.0° | 180.0° |
| C25 | C27 | C28 | C26 | 0.6° | 0.0° |
| C27 | C25 | C17 | C13 | 179.3° | 179.9° |
| C27 | C25 | C17 | C20 | 2.3° | 0.0° |
| C25 | C27 | C28 | H10 | 179.4° | 180.0° |
| C28 | C27 | C25 | C17 | 1.1° | 0.0° |
| C27 | C28 | C26 | H10 | 180.0° | 180.0° |
| C27 | C28 | C26 | C20 | 1.1° | 0.0° |
| C27 | C28 | C26 | H9 | 178.9° | 179.9° |
| C28 | C27 | C25 | H20 | 179.0° | 180.0° |
| C25 | C17 | C13 | C16 | 0.2° | 0.2° |
| C25 | C17 | C13 | C20 | 178.6° | 179.9° |
| C25 | C17 | C13 | C22 | 178.0° | 179.9° |
| C25 | C17 | C20 | C26 | 2.9° | 0.1° |
| C25 | C17 | C20 | N04 | 178.7° | 180.0° |
| C17 | C25 | C27 | H21 | 178.9° | 180.0° |
| C16 | C13 | C17 | C22 | 178.3° | 179.8° |
| C16 | C13 | C17 | C20 | 178.8° | 179.7° |
| C13 | C16 | N03 | C11 | 179.3° | 180.0° |
| C16 | C13 | C22 | N04 | 179.1° | 179.8° |
| C16 | C13 | C22 | H5 | 0.9° | 0.3° |
| C13 | C16 | C23 | H19 | 0.8° | 0.0° |
| N03 | C16 | C13 | C17 | 120.8° | 4.9° |
| N03 | C16 | C13 | C22 | 57.2° | 174.8° |
| C16 | N03 | C11 | C09 | 177.7° | 180.0° |
| N03 | C16 | C23 | H19 | 177.3° | 179.5° |
| C28 | C26 | C20 | C17 | 2.2° | 0.1° |
| C28 | C26 | C20 | H9 | 180.0° | 179.9° |
| C28 | C26 | C20 | N04 | 179.8° | 180.0° |
| C26 | C28 | C27 | H21 | 179.4° | 180.0° |
| C13 | C17 | C20 | C26 | 178.4° | 180.0° |
| C13 | C17 | C20 | N04 | 0.0° | 0.0° |
| C17 | C13 | C22 | N04 | 0.9° | 0.0° |
| C17 | C13 | C22 | H5 | 179.2° | 179.9° |
| C13 | C17 | C25 | H20 | 0.7° | 0.1° |
| C20 | C17 | C13 | C22 | 0.5° | 0.0° |
| C17 | C20 | C26 | N04 | 177.9° | 179.9° |
| C17 | C20 | N04 | C22 | 0.5° | 0.1° |
| C17 | C20 | C26 | H9 | 177.7° | 180.0° |
| C20 | C17 | C25 | H20 | 177.7° | 180.0° |
| C17 | C20 | N04 | H23 | 179.5° | 180.0° |
| C13 | C22 | N04 | C20 | 0.8° | 0.0° |
| C13 | C22 | N04 | H5 | 180.0° | 179.9° |
| C13 | C22 | N04 | H23 | 179.2° | 180.0° |
| C26 | C20 | N04 | C22 | 178.6° | 180.0° |
| C20 | C26 | C28 | H10 | 178.9° | 180.0° |
| C26 | C20 | N04 | H23 | 1.4° | 0.0° |
| C20 | N04 | C22 | H23 | 180.0° | 180.0° |
| C20 | N04 | C22 | H5 | 179.2° | 180.0° |
| N04 | C20 | C26 | H9 | 0.2° | 0.1° |
| N03 | C11 | C09 | C12 | 7.7° | 89.9° |
| N03 | C11 | C09 | H11 | 111.9° | 30.0° |
| N03 | C11 | C09 | H12 | 127.4° | 150.0° |
| C11 | C09 | C12 | H11 | 119.6° | 119.9° |
| C11 | C09 | C12 | H12 | 119.6° | 120.0° |
| C11 | C09 | C12 | C19 | 166.0° | 180.0° |
| C11 | C09 | H11 | H12 | 121.1° | 120.0° |
| C11 | C09 | C12 | H13 | 45.3° | 60.0° |
| C11 | C09 | C12 | H14 | 73.4° | 59.9° |
| C09 | C12 | C19 | H13 | 120.6° | 119.9° |
| C09 | C12 | C19 | H14 | 120.7° | 120.1° |
| C09 | C12 | C19 | N06 | 71.1° | 179.9° |
| C12 | C09 | H11 | H12 | 121.1° | 120.0° |
| C09 | C12 | H13 | H14 | 118.0° | 120.0° |
| C09 | C12 | C19 | H17 | 169.0° | 60.1° |
| C09 | C12 | C19 | H18 | 48.8° | 59.9° |
| C12 | C19 | N06 | H17 | 119.9° | 120.0° |
| C12 | C19 | N06 | H18 | 119.9° | 120.0° |
| C12 | C19 | N06 | C29 | 116.8° | 114.3° |
| C19 | C12 | C09 | H11 | 74.4° | 60.0° |
| C19 | C12 | C09 | H12 | 46.3° | 60.0° |
| C19 | C12 | H13 | H14 | 117.9° | 120.0° |
| C12 | C19 | H17 | H18 | 120.3° | 120.0° |
| C19 | N06 | C29 | N08 | 179.1° | 6.3° |
| C19 | N06 | C29 | N07 | 0.6° | 173.8° |
| N06 | C19 | C12 | H13 | 49.6° | 60.0° |
| N06 | C19 | C12 | H14 | 168.3° | 60.0° |
| N06 | C19 | H17 | H18 | 120.3° | 120.0° |
| N06 | C29 | N08 | N07 | 179.7° | 179.9° |
| C29 | N06 | C19 | H17 | 3.1° | 5.8° |
| C29 | N06 | C19 | H18 | 123.3° | 125.7° |
| N06 | C29 | N07 | H25 | 179.7° | 180.0° |
| N06 | C29 | N07 | H26 | 0.3° | 0.1° |
| N06 | C29 | N08 | H27 | 179.7° | 175.0° |
| N06 | C29 | N08 | H24 | 0.3° | 5.0° |
| N08 | C29 | N07 | H25 | 0.0° | 0.1° |
| N08 | C29 | N07 | H26 | 180.0° | 180.0° |
| C29 | N08 | H27 | H24 | 179.9° | 179.9° |
| C29 | N07 | H25 | H26 | 180.0° | 179.9° |
| N07 | C29 | N08 | H27 | 0.0° | 4.9° |
| N07 | C29 | N08 | H24 | 180.0° | 175.1° |
| H1 | C10 | C21 | H2 | 63.4° | 179.9° |
| H1 | C10 | C21 | H3 | 176.5° | 60.0° |
| H1 | C10 | C21 | H4 | 56.6° | 60.0° |
| H1 | C10 | C14 | H15 | 79.5° | 175.0° |
| H1 | C10 | C14 | H16 | 158.4° | 65.0° |
| H2 | C21 | H3 | H4 | 120.0° | 119.9° |
| H5 | C22 | N04 | H23 | 0.8° | 0.1° |
| H6 | C24 | H7 | H8 | 120.0° | 120.0° |
| H6 | C24 | C14 | H15 | 61.0° | 60.0° |
| H6 | C24 | C14 | H16 | 61.0° | 59.9° |
| H7 | C24 | C14 | H15 | 59.0° | 180.0° |
| H7 | C24 | C14 | H16 | 179.0° | 60.0° |
| H8 | C24 | C14 | H15 | 179.0° | 60.0° |
| H8 | C24 | C14 | H16 | 59.0° | 180.0° |
| H9 | C26 | C28 | H10 | 1.1° | 0.1° |
| H10 | C28 | C27 | H21 | 0.6° | 0.0° |
| H11 | C09 | C12 | H13 | 164.9° | 180.0° |
| H11 | C09 | C12 | H14 | 46.2° | 60.0° |
| H12 | C09 | C12 | H13 | 74.3° | 60.0° |
| H12 | C09 | C12 | H14 | 167.0° | 180.0° |
| H13 | C12 | C19 | H17 | 70.4° | NaN° |
| H13 | C12 | C19 | H18 | 169.5° | 60.0° |
| H14 | C12 | C19 | H17 | 48.3° | 60.0° |
| H14 | C12 | C19 | H18 | 71.8° | 180.0° |
| H20 | C25 | C27 | H21 | 1.0° | 0.0° |
