A1A12
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.36Å | Aromatic |
| N29 | N30 | sing | 1.29Å | 1.39Å | Aromatic |
| N29 | C27 | doub | 1.31Å | 1.34Å | Aromatic |
| N30 | C31 | doub | 1.30Å | 1.35Å | Aromatic |
| C17 | C09 | sing | 1.47Å | 1.42Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.32Å | Aromatic |
| O02 | C01 | sing | 1.45Å | 1.40Å | |
| O02 | C03 | sing | 1.34Å | 1.40Å | |
| C05 | C03 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | sing | 1.53Å | 1.51Å | |
| C27 | C28 | sing | 1.51Å | 1.54Å | |
| C27 | N26 | sing | 1.36Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.53Å | |
| C31 | C06 | sing | 1.51Å | 1.57Å | |
| C31 | N26 | sing | 1.36Å | 1.33Å | Aromatic |
| N07 | C06 | sing | 1.47Å | 1.47Å | |
| N07 | C08 | doub | 1.29Å | 1.45Å | |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| N26 | C25 | sing | 1.40Å | 1.40Å | |
| C08 | C18 | sing | 1.47Å | 1.51Å | |
| C25 | C18 | doub | 1.40Å | 1.33Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O21 | sing | 1.36Å | 1.40Å | |
| O21 | C22 | sing | 1.43Å | 1.39Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C01 | H15 | sing | 1.09Å | 1.10Å | |
| C01 | H16 | sing | 1.09Å | 1.10Å | |
| C01 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| N11 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.2° | 120.6° |
| C14 | C15 | C16 | 119.9° | 120.3° |
| C15 | C14 | H3 | 119.9° | 119.7° |
| C14 | C15 | H4 | 120.1° | 119.8° |
| C14 | C13 | C12 | 119.9° | 119.9° |
| C14 | C13 | H2 | 120.0° | 120.1° |
| C13 | C14 | H3 | 119.9° | 119.7° |
| C15 | C16 | C17 | 120.0° | 119.6° |
| C16 | C15 | H4 | 120.1° | 119.8° |
| C15 | C16 | H5 | 120.0° | 120.2° |
| C13 | C12 | C17 | 119.9° | 119.4° |
| C13 | C12 | N11 | 131.6° | 133.2° |
| C12 | C13 | H2 | 120.1° | 120.0° |
| C16 | C17 | C12 | 120.2° | 120.1° |
| C16 | C17 | C09 | 133.3° | 133.9° |
| C17 | C16 | H5 | 120.0° | 120.2° |
| C17 | C12 | N11 | 108.5° | 107.4° |
| C12 | C17 | C09 | 106.5° | 106.0° |
| C12 | N11 | C10 | 110.1° | 110.4° |
| C12 | N11 | H24 | 124.9° | 124.9° |
| N30 | N29 | C27 | 109.1° | 109.9° |
| N29 | N30 | C31 | 105.6° | 109.6° |
| N29 | C27 | C28 | 122.6° | 126.5° |
| N29 | C27 | N26 | 107.1° | 106.9° |
| N30 | C31 | C06 | 129.8° | 127.5° |
| N30 | C31 | N26 | 110.4° | 107.4° |
| C17 | C09 | C10 | 106.2° | 106.6° |
| C17 | C09 | C08 | 126.7° | 126.7° |
| N11 | C10 | C09 | 108.7° | 109.7° |
| N11 | C10 | H1 | 125.7° | 125.2° |
| C10 | N11 | H24 | 124.9° | 124.8° |
| C01 | O02 | C03 | 113.8° | 117.0° |
| O02 | C01 | H15 | 109.5° | 109.5° |
| O02 | C01 | H16 | 109.5° | 109.4° |
| O02 | C01 | H17 | 109.5° | 109.4° |
| O02 | C03 | C05 | 119.9° | 120.0° |
| O02 | C03 | O04 | 120.1° | 120.0° |
| C03 | C05 | C06 | 110.7° | 109.5° |
| C05 | C03 | O04 | 120.0° | 120.0° |
| C03 | C05 | H18 | 109.2° | 109.4° |
| C03 | C05 | H19 | 109.2° | 109.5° |
| C05 | C06 | C31 | 111.5° | 109.8° |
| C05 | C06 | N07 | 109.5° | 109.8° |
| C06 | C05 | H18 | 109.1° | 109.4° |
| C06 | C05 | H19 | 109.1° | 109.5° |
| C05 | C06 | H20 | 109.1° | 109.8° |
| C28 | C27 | N26 | 130.3° | 126.6° |
| C27 | C28 | H12 | 109.5° | 109.5° |
| C27 | C28 | H13 | 109.5° | 109.5° |
| C27 | C28 | H14 | 109.5° | 109.5° |
| C27 | N26 | C31 | 107.8° | 106.1° |
| C27 | N26 | C25 | 125.5° | 127.7° |
| C10 | C09 | C08 | 127.1° | 126.7° |
| C09 | C10 | H1 | 125.7° | 125.1° |
| C09 | C08 | N07 | 121.2° | 116.1° |
| C09 | C08 | C18 | 121.4° | 116.1° |
| C06 | C31 | N26 | 119.8° | 125.1° |
| C31 | C06 | N07 | 108.7° | 107.7° |
| C31 | C06 | H20 | 108.4° | 109.8° |
| C31 | N26 | C25 | 126.7° | 126.1° |
| C06 | N07 | C08 | 125.1° | 121.9° |
| N07 | C06 | H20 | 109.7° | 109.8° |
| N07 | C08 | C18 | 116.3° | 127.8° |
| N26 | C25 | C18 | 126.0° | 121.7° |
| N26 | C25 | C24 | 115.6° | 118.3° |
| C08 | C18 | C25 | 118.8° | 123.1° |
| C08 | C18 | C19 | 119.5° | 118.0° |
| C18 | C25 | C24 | 118.3° | 120.0° |
| C25 | C18 | C19 | 121.7° | 118.9° |
| C25 | C24 | C23 | 120.4° | 120.6° |
| C25 | C24 | H10 | 119.8° | 119.7° |
| C18 | C19 | C20 | 119.5° | 120.5° |
| C18 | C19 | H6 | 120.2° | 119.7° |
| C24 | C23 | C20 | 120.5° | 119.9° |
| C23 | C24 | H10 | 119.8° | 119.7° |
| C24 | C23 | H11 | 119.8° | 120.0° |
| C19 | C20 | C23 | 119.5° | 120.1° |
| C19 | C20 | O21 | 119.6° | 120.0° |
| C20 | C19 | H6 | 120.2° | 119.7° |
| C23 | C20 | O21 | 120.9° | 119.9° |
| C20 | C23 | H11 | 119.7° | 120.1° |
| C20 | O21 | C22 | 114.8° | 117.0° |
| O21 | C22 | H7 | 109.5° | 109.5° |
| O21 | C22 | H8 | 109.4° | 109.5° |
| O21 | C22 | H9 | 109.5° | 109.4° |
| H7 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H9 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H12 | C28 | H13 | 109.4° | 109.4° |
| H12 | C28 | H14 | 109.5° | 109.5° |
| H13 | C28 | H14 | 109.4° | 109.5° |
| H15 | C01 | H16 | 109.5° | 109.5° |
| H15 | C01 | H17 | 109.4° | 109.5° |
| H16 | C01 | H17 | 109.5° | 109.5° |
| H18 | C05 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C14 | C15 | C16 | H5 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.0° | 0.1° |
| C14 | C13 | C12 | N11 | 179.9° | 179.9° |
| C13 | C14 | C15 | H4 | 179.9° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | C12 | 0.1° | 0.0° |
| C15 | C16 | C17 | C09 | 180.0° | 180.0° |
| C16 | C15 | C14 | H3 | 179.9° | 180.0° |
| C13 | C12 | C17 | C16 | 0.0° | 0.1° |
| C13 | C12 | C17 | N11 | 180.0° | 179.9° |
| C13 | C12 | C17 | C09 | 180.0° | 180.0° |
| C13 | C12 | N11 | C10 | 180.0° | 179.9° |
| C12 | C13 | C14 | H3 | 179.9° | 180.0° |
| C13 | C12 | N11 | H24 | 0.0° | 0.1° |
| C16 | C17 | C12 | C09 | 179.9° | 180.0° |
| C16 | C17 | C12 | N11 | 179.9° | 180.0° |
| C16 | C17 | C09 | C10 | 179.9° | 179.8° |
| C16 | C17 | C09 | C08 | 0.1° | 0.2° |
| C17 | C16 | C15 | H4 | 179.9° | 179.9° |
| C17 | C12 | N11 | C10 | 0.0° | 0.2° |
| C12 | C17 | C09 | C10 | 0.0° | 0.1° |
| C12 | C17 | C09 | C08 | 180.0° | 179.9° |
| C17 | C12 | C13 | H2 | 179.9° | 180.0° |
| C12 | C17 | C16 | H5 | 179.9° | 180.0° |
| C17 | C12 | N11 | H24 | 180.0° | 180.0° |
| N11 | C12 | C17 | C09 | 0.0° | 0.0° |
| C12 | N11 | C10 | H24 | 180.0° | 179.8° |
| C12 | N11 | C10 | C09 | 0.0° | 0.3° |
| C12 | N11 | C10 | H1 | 180.0° | 180.0° |
| N11 | C12 | C13 | H2 | 0.1° | 0.1° |
| N30 | N29 | C27 | C28 | 179.9° | 179.1° |
| N30 | N29 | C27 | N26 | 0.4° | 0.9° |
| N29 | N30 | C31 | C06 | 179.0° | 177.9° |
| N29 | N30 | C31 | N26 | 0.1° | 1.8° |
| C27 | N29 | N30 | C31 | 0.3° | 0.6° |
| N29 | C27 | C28 | N26 | 179.6° | 180.0° |
| N29 | C27 | N26 | C31 | 0.4° | 1.9° |
| N29 | C27 | N26 | C25 | 179.3° | 176.3° |
| N29 | C27 | C28 | H12 | 0.0° | 95.7° |
| N29 | C27 | C28 | H13 | 120.0° | 24.3° |
| N29 | C27 | C28 | H14 | 120.0° | 144.3° |
| N30 | C31 | C06 | C05 | 3.8° | 119.3° |
| N30 | C31 | N26 | C27 | 0.2° | 2.3° |
| N30 | C31 | C06 | N26 | 178.9° | 179.7° |
| N30 | C31 | C06 | N07 | 117.0° | 121.1° |
| N30 | C31 | N26 | C25 | 179.1° | 175.9° |
| N30 | C31 | C06 | H20 | 123.8° | 1.5° |
| C17 | C09 | C10 | N11 | 0.0° | 0.2° |
| C17 | C09 | C10 | C08 | 180.0° | 180.0° |
| C17 | C09 | C08 | N07 | 6.2° | 0.0° |
| C17 | C09 | C08 | C18 | 161.2° | 180.0° |
| C17 | C09 | C10 | H1 | 180.0° | 180.0° |
| C09 | C17 | C16 | H5 | 0.1° | 0.1° |
| N11 | C10 | C09 | H1 | 180.0° | 179.7° |
| N11 | C10 | C09 | C08 | 180.0° | 179.8° |
| C01 | O02 | C03 | C05 | 149.6° | 180.0° |
| C01 | O02 | C03 | O04 | 29.6° | 0.0° |
| O02 | C01 | H15 | H16 | 120.0° | 120.0° |
| O02 | C01 | H15 | H17 | 120.0° | 120.0° |
| O02 | C01 | H16 | H17 | 120.0° | 119.9° |
| O02 | C03 | C05 | O04 | 179.2° | 179.9° |
| O02 | C03 | C05 | C06 | 143.3° | 180.0° |
| C03 | O02 | C01 | H15 | 180.0° | 180.0° |
| C03 | O02 | C01 | H16 | 60.0° | 60.0° |
| C03 | O02 | C01 | H17 | 60.0° | 60.0° |
| O02 | C03 | C05 | H18 | 96.6° | 60.0° |
| O02 | C03 | C05 | H19 | 23.1° | 59.9° |
| C03 | C05 | C06 | H18 | 120.2° | 120.0° |
| C03 | C05 | C06 | H19 | 120.2° | 120.1° |
| C03 | C05 | C06 | C31 | 177.7° | 175.0° |
| C03 | C05 | C06 | N07 | 62.0° | 66.7° |
| C03 | C05 | H18 | H19 | 119.5° | 120.0° |
| C03 | C05 | C06 | H20 | 58.1° | 54.1° |
| C05 | C06 | C31 | N07 | 120.8° | 119.5° |
| C05 | C06 | C31 | H20 | 120.1° | 120.9° |
| C05 | C06 | C31 | N26 | 177.3° | 61.0° |
| C05 | C06 | N07 | H20 | 119.7° | 120.8° |
| C05 | C06 | N07 | C08 | 166.5° | 58.4° |
| C06 | C05 | C03 | O04 | 35.9° | 0.0° |
| C06 | C05 | H18 | H19 | 119.4° | 120.0° |
| C28 | C27 | N26 | C31 | 180.0° | 178.1° |
| C28 | C27 | N26 | C25 | 1.0° | 3.7° |
| C27 | C28 | H12 | H13 | 120.0° | 120.0° |
| C27 | C28 | H12 | H14 | 120.0° | 120.0° |
| C27 | C28 | H13 | H14 | 120.0° | 120.0° |
| C27 | N26 | C31 | C06 | 178.9° | 177.4° |
| C27 | N26 | C31 | C25 | 178.9° | 178.2° |
| C27 | N26 | C25 | C18 | 133.2° | 146.0° |
| C27 | N26 | C25 | C24 | 49.9° | 36.2° |
| N26 | C27 | C28 | H12 | 179.6° | 84.4° |
| N26 | C27 | C28 | H13 | 60.4° | 155.7° |
| N26 | C27 | C28 | H14 | 59.6° | 35.7° |
| C10 | C09 | C08 | N07 | 173.8° | 180.0° |
| C10 | C09 | C08 | C18 | 18.8° | 0.0° |
| C09 | C10 | N11 | H24 | 180.0° | 179.9° |
| C09 | C08 | N07 | C06 | 164.0° | 178.6° |
| C09 | C08 | N07 | C18 | 168.0° | 180.0° |
| C09 | C08 | C18 | C25 | 134.0° | 138.1° |
| C09 | C08 | C18 | C19 | 46.3° | 40.5° |
| C08 | C09 | C10 | H1 | 0.0° | 0.0° |
| C31 | C06 | N07 | H20 | 118.3° | 119.6° |
| C31 | C06 | N07 | C08 | 44.5° | 61.2° |
| C06 | C31 | N26 | C25 | 0.0° | 4.3° |
| C31 | C06 | C05 | H18 | 57.6° | 55.0° |
| C31 | C06 | C05 | H19 | 62.1° | 64.9° |
| N26 | C31 | C06 | N07 | 61.8° | 58.6° |
| C31 | N26 | C25 | C18 | 45.5° | 36.2° |
| C31 | N26 | C25 | C24 | 131.3° | 141.7° |
| N26 | C31 | C06 | H20 | 57.3° | 178.1° |
| C06 | N07 | C08 | C18 | 28.0° | 1.4° |
| N07 | C06 | C05 | H18 | 177.9° | 173.3° |
| N07 | C06 | C05 | H19 | 58.2° | 53.4° |
| N07 | C08 | C18 | C25 | 58.0° | 41.9° |
| N07 | C08 | C18 | C19 | 121.6° | 139.5° |
| C08 | N07 | C06 | H20 | 73.8° | 179.2° |
| O04 | C03 | C05 | H18 | 84.2° | 120.0° |
| O04 | C03 | C05 | H19 | 156.1° | 120.0° |
| N26 | C25 | C18 | C08 | 1.3° | 4.8° |
| N26 | C25 | C18 | C24 | 176.7° | 177.8° |
| N26 | C25 | C18 | C19 | 178.3° | 176.6° |
| N26 | C25 | C24 | C23 | 179.3° | 177.6° |
| N26 | C25 | C24 | H10 | 0.7° | 3.0° |
| C08 | C18 | C25 | C19 | 179.6° | 178.5° |
| C08 | C18 | C25 | C24 | 178.1° | 177.4° |
| C08 | C18 | C19 | C20 | 179.3° | 177.4° |
| C08 | C18 | C19 | H6 | 0.7° | 2.2° |
| C18 | C25 | C24 | C23 | 2.3° | 0.3° |
| C25 | C18 | C19 | C20 | 0.3° | 1.2° |
| C25 | C18 | C19 | H6 | 179.7° | 179.2° |
| C18 | C25 | C24 | H10 | 177.8° | 179.1° |
| C24 | C25 | C18 | C19 | 1.5° | 1.1° |
| C25 | C24 | C23 | H10 | 180.0° | 179.4° |
| C25 | C24 | C23 | C20 | 1.7° | 0.6° |
| C25 | C24 | C23 | H11 | 178.3° | 180.0° |
| C18 | C19 | C20 | H6 | 180.0° | 179.7° |
| C18 | C19 | C20 | C23 | 0.3° | 0.3° |
| C18 | C19 | C20 | O21 | 179.7° | 179.7° |
| C24 | C23 | C20 | C19 | 0.4° | 0.6° |
| C24 | C23 | C20 | H11 | 180.0° | 179.4° |
| C24 | C23 | C20 | O21 | 179.6° | 179.5° |
| C19 | C20 | C23 | O21 | 180.0° | 180.0° |
| C19 | C20 | O21 | C22 | 159.0° | 180.0° |
| C19 | C20 | C23 | H11 | 179.6° | 180.0° |
| C23 | C20 | O21 | C22 | 21.0° | 0.0° |
| C23 | C20 | C19 | H6 | 179.7° | 180.0° |
| C20 | C23 | C24 | H10 | 178.3° | 180.0° |
| O21 | C20 | C19 | H6 | 0.4° | 0.0° |
| C20 | O21 | C22 | H7 | 180.0° | 59.9° |
| C20 | O21 | C22 | H8 | 60.0° | 180.0° |
| C20 | O21 | C22 | H9 | 60.0° | 60.0° |
| O21 | C20 | C23 | H11 | 0.4° | 0.1° |
| O21 | C22 | H7 | H8 | 120.0° | 120.1° |
| O21 | C22 | H7 | H9 | 120.0° | 119.9° |
| O21 | C22 | H8 | H9 | 120.0° | 120.0° |
| H1 | C10 | N11 | H24 | 0.0° | 0.2° |
| H2 | C13 | C14 | H3 | 0.1° | 0.0° |
| H3 | C14 | C15 | H4 | 0.1° | 0.0° |
| H4 | C15 | C16 | H5 | 0.1° | 0.0° |
| H7 | C22 | H8 | H9 | 120.0° | 120.0° |
| H10 | C24 | C23 | H11 | 1.7° | 0.6° |
| H12 | C28 | H13 | H14 | 120.0° | 120.0° |
| H15 | C01 | H16 | H17 | 120.0° | 120.1° |
| H18 | C05 | C06 | H20 | 62.1° | 65.8° |
| H19 | C05 | C06 | H20 | 178.3° | 174.2° |
