A1A6M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O1 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| O1 | C13 | sing | 1.36Å | 1.38Å | |
| N1 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.52Å | |
| N2 | C15 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | C15 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.51Å | |
| N | C7 | sing | 1.35Å | 1.34Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | sing | 1.48Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | O | doub | 1.22Å | 1.24Å | |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C18 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C20 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.33Å | Aromatic |
| N3 | C19 | sing | 1.46Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O1 | C13 | 120.0° | 117.0° |
| O1 | C14 | H13 | 109.5° | 109.4° |
| O1 | C14 | H14 | 109.4° | 109.4° |
| O1 | C14 | H15 | 109.5° | 109.5° |
| C11 | C12 | C13 | 117.5° | 120.1° |
| C12 | C11 | N1 | 132.3° | 133.4° |
| C12 | C11 | C10 | 122.6° | 119.8° |
| C11 | C12 | H16 | 121.2° | 119.9° |
| C12 | C13 | O1 | 121.2° | 119.8° |
| C12 | C13 | C8 | 120.9° | 120.3° |
| C13 | C12 | H16 | 121.2° | 120.0° |
| O1 | C13 | C8 | 117.9° | 119.8° |
| C11 | N1 | N2 | 111.5° | 109.4° |
| N1 | C11 | C10 | 105.1° | 106.8° |
| C11 | N1 | H1 | 124.2° | 125.3° |
| N1 | N2 | C15 | 108.0° | 110.1° |
| N2 | N1 | H1 | 124.3° | 125.4° |
| C11 | C10 | C15 | 105.5° | 106.2° |
| C11 | C10 | C9 | 118.8° | 120.1° |
| C13 | C8 | C9 | 119.5° | 120.1° |
| C13 | C8 | C7 | 123.5° | 120.0° |
| C6 | C4 | C3 | 121.2° | 120.0° |
| C6 | C4 | C5 | 118.9° | 120.1° |
| C4 | C6 | H3 | 109.5° | 109.5° |
| C4 | C6 | H4 | 109.5° | 109.5° |
| C4 | C6 | H5 | 109.5° | 109.4° |
| N2 | C15 | C10 | 109.9° | 107.5° |
| N2 | C15 | C16 | 121.9° | 126.2° |
| C15 | C10 | C9 | 135.7° | 133.7° |
| C10 | C15 | C16 | 128.2° | 126.2° |
| C10 | C9 | C8 | 120.5° | 119.6° |
| C10 | C9 | H17 | 119.8° | 120.2° |
| C9 | C8 | C7 | 116.9° | 120.0° |
| C8 | C9 | H17 | 119.8° | 120.2° |
| C8 | C7 | N | 119.6° | 120.0° |
| C8 | C7 | O | 118.9° | 120.0° |
| C7 | N | C3 | 122.6° | 120.0° |
| N | C7 | O | 121.5° | 120.0° |
| C7 | N | H10 | 118.7° | 119.9° |
| N | C3 | C4 | 119.6° | 120.1° |
| N | C3 | C2 | 120.6° | 120.1° |
| C3 | N | H10 | 118.7° | 120.1° |
| C15 | C16 | C17 | 127.1° | 126.2° |
| C15 | C16 | C18 | 130.1° | 126.3° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | C2 | 119.7° | 119.9° |
| C4 | C5 | C | 120.5° | 120.1° |
| C4 | C5 | H2 | 119.7° | 119.9° |
| C3 | C2 | C20 | 121.7° | 120.0° |
| C3 | C2 | C1 | 119.5° | 119.9° |
| C5 | C | C1 | 119.7° | 120.2° |
| C | C5 | H2 | 119.7° | 120.0° |
| C5 | C | H12 | 120.1° | 120.0° |
| C17 | C16 | C18 | 102.8° | 107.5° |
| C16 | C17 | N3 | 106.8° | 107.6° |
| C16 | C17 | H6 | 126.6° | 126.2° |
| C16 | C18 | N4 | 113.5° | 108.1° |
| C16 | C18 | H18 | 123.2° | 125.9° |
| C17 | N3 | N4 | 112.4° | 108.2° |
| C17 | N3 | C19 | 128.2° | 125.8° |
| N3 | C17 | H6 | 126.6° | 126.2° |
| C20 | C2 | C1 | 118.8° | 120.1° |
| C2 | C20 | H7 | 109.5° | 109.4° |
| C2 | C20 | H8 | 109.5° | 109.5° |
| C2 | C20 | H9 | 109.5° | 109.5° |
| C2 | C1 | C | 120.7° | 120.1° |
| C2 | C1 | H11 | 119.7° | 119.9° |
| C | C1 | H11 | 119.7° | 120.0° |
| C1 | C | H12 | 120.2° | 119.9° |
| C18 | N4 | N3 | 104.4° | 108.5° |
| N4 | C18 | H18 | 123.3° | 125.9° |
| N4 | N3 | C19 | 119.4° | 125.9° |
| N3 | C19 | H19 | 109.5° | 109.5° |
| N3 | C19 | H20 | 109.5° | 109.5° |
| N3 | C19 | H21 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H15 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H19 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O1 | C13 | C12 | 9.4° | 0.2° |
| C14 | O1 | C13 | C8 | 171.6° | 180.0° |
| O1 | C14 | H13 | H14 | 120.0° | 120.0° |
| O1 | C14 | H13 | H15 | 120.0° | 120.0° |
| O1 | C14 | H14 | H15 | 120.0° | 120.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | O1 | 178.5° | 179.9° |
| C12 | C11 | N1 | C10 | 179.6° | 179.9° |
| C12 | C11 | N1 | N2 | 178.8° | 179.9° |
| C11 | C12 | C13 | C8 | 0.4° | 0.1° |
| C12 | C11 | C10 | C15 | 178.9° | 179.9° |
| C12 | C11 | C10 | C9 | 2.3° | 0.1° |
| C12 | C11 | N1 | H1 | 1.2° | 0.1° |
| C12 | C13 | O1 | C8 | 179.0° | 179.8° |
| C13 | C12 | C11 | N1 | 175.9° | 179.9° |
| C13 | C12 | C11 | C10 | 3.6° | 0.0° |
| C12 | C13 | C8 | C9 | 4.0° | 0.1° |
| C12 | C13 | C8 | C7 | 172.8° | 180.0° |
| O1 | C13 | C8 | C9 | 177.0° | 180.0° |
| O1 | C13 | C8 | C7 | 6.2° | 0.1° |
| C13 | O1 | C14 | H13 | 180.0° | 60.0° |
| C13 | O1 | C14 | H14 | 60.0° | 60.0° |
| C13 | O1 | C14 | H15 | 60.0° | 180.0° |
| O1 | C13 | C12 | H16 | 1.5° | 0.0° |
| C11 | N1 | N2 | H1 | 180.0° | 179.8° |
| C11 | N1 | N2 | C15 | 1.1° | 0.0° |
| N1 | C11 | C10 | C15 | 1.5° | 0.0° |
| N1 | C11 | C10 | C9 | 177.4° | 180.0° |
| N1 | C11 | C12 | H16 | 4.1° | 0.1° |
| N2 | N1 | C11 | C10 | 1.6° | 0.0° |
| N1 | N2 | C15 | C10 | 0.1° | 0.0° |
| N1 | N2 | C15 | C16 | 179.1° | 179.9° |
| C11 | C10 | C15 | N2 | 0.9° | 0.0° |
| C11 | C10 | C15 | C9 | 178.6° | 180.0° |
| C11 | C10 | C9 | C8 | 2.4° | 0.0° |
| C11 | C10 | C15 | C16 | 179.9° | 179.9° |
| C10 | C11 | N1 | H1 | 178.4° | 179.7° |
| C10 | C11 | C12 | H16 | 176.4° | 180.0° |
| C11 | C10 | C9 | H17 | 177.6° | 179.9° |
| C13 | C8 | C9 | C10 | 5.4° | 0.1° |
| C13 | C8 | C9 | C7 | 177.0° | 179.9° |
| C13 | C8 | C7 | N | 17.4° | 179.9° |
| C13 | C8 | C7 | O | 163.2° | 0.1° |
| C8 | C13 | C12 | H16 | 179.6° | 179.9° |
| C13 | C8 | C9 | H17 | 174.5° | 180.0° |
| C6 | C4 | C3 | N | 2.2° | 0.3° |
| C6 | C4 | C3 | C5 | 179.7° | 179.7° |
| C6 | C4 | C3 | C2 | 179.2° | 179.7° |
| C6 | C4 | C5 | C | 177.7° | 179.7° |
| C6 | C4 | C5 | H2 | 2.4° | 0.3° |
| C4 | C6 | H3 | H4 | 120.0° | 120.0° |
| C4 | C6 | H3 | H5 | 120.0° | 120.0° |
| C4 | C6 | H4 | H5 | 120.0° | 120.0° |
| N2 | C15 | C10 | C16 | 179.1° | 179.9° |
| N2 | C15 | C10 | C9 | 177.6° | 180.0° |
| N2 | C15 | C16 | C17 | 11.0° | 35.1° |
| N2 | C15 | C16 | C18 | 166.8° | 144.9° |
| C15 | N2 | N1 | H1 | 178.9° | 179.7° |
| C15 | C10 | C9 | C8 | 176.0° | 180.0° |
| C10 | C15 | C16 | C17 | 170.0° | 145.0° |
| C10 | C15 | C16 | C18 | 12.2° | 35.0° |
| C15 | C10 | C9 | H17 | 4.0° | 0.1° |
| C10 | C9 | C8 | H17 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 171.6° | 180.0° |
| C9 | C10 | C15 | C16 | 1.5° | 0.1° |
| C9 | C8 | C7 | N | 165.7° | 0.0° |
| C9 | C8 | C7 | O | 13.7° | 180.0° |
| C8 | C7 | N | O | 179.4° | 180.0° |
| C8 | C7 | N | C3 | 175.1° | 175.6° |
| C8 | C7 | N | H10 | 4.9° | 4.4° |
| C7 | C8 | C9 | H17 | 8.5° | 0.1° |
| C7 | N | C3 | H10 | 180.0° | 180.0° |
| C7 | N | C3 | C4 | 98.7° | 63.2° |
| C7 | N | C3 | C2 | 78.2° | 116.8° |
| N | C3 | C4 | C2 | 177.0° | 180.0° |
| N | C3 | C4 | C5 | 177.5° | 180.0° |
| C3 | N | C7 | O | 5.5° | 4.4° |
| N | C3 | C2 | C20 | 5.3° | 0.1° |
| N | C3 | C2 | C1 | 176.1° | 180.0° |
| C15 | C16 | C17 | C18 | 178.3° | 180.0° |
| C15 | C16 | C17 | N3 | 176.9° | 180.0° |
| C15 | C16 | C18 | N4 | 178.8° | 180.0° |
| C15 | C16 | C17 | H6 | 3.1° | 0.1° |
| C15 | C16 | C18 | H18 | 1.2° | 0.1° |
| C3 | C4 | C5 | C | 2.0° | 0.0° |
| C4 | C3 | C2 | C20 | 177.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C3 | C4 | C5 | H2 | 177.9° | 180.0° |
| C3 | C4 | C6 | H3 | 90.2° | 83.6° |
| C3 | C4 | C6 | H4 | 149.8° | 156.4° |
| C3 | C4 | C6 | H5 | 29.9° | 36.5° |
| C4 | C3 | N | H10 | 81.3° | 116.8° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C | H2 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 2.2° | 0.0° |
| C5 | C4 | C6 | H3 | 90.2° | 96.7° |
| C5 | C4 | C6 | H4 | 29.9° | 23.3° |
| C5 | C4 | C6 | H5 | 149.8° | 143.2° |
| C4 | C5 | C | H12 | 177.8° | 180.0° |
| O | C7 | N | H10 | 174.5° | 175.6° |
| C3 | C2 | C20 | C1 | 178.6° | 179.9° |
| C3 | C2 | C1 | C | 0.6° | 0.1° |
| C3 | C2 | C20 | H7 | 90.7° | 96.3° |
| C3 | C2 | C20 | H8 | 149.2° | 143.7° |
| C3 | C2 | C20 | H9 | 29.2° | 23.6° |
| C2 | C3 | N | H10 | 101.8° | 63.2° |
| C3 | C2 | C1 | H11 | 179.4° | 179.9° |
| C5 | C | C1 | C2 | 0.9° | 0.1° |
| C5 | C | C1 | H12 | 180.0° | 180.0° |
| C5 | C | C1 | H11 | 179.1° | 180.0° |
| C16 | C17 | N3 | H6 | 180.0° | 179.9° |
| C17 | C16 | C18 | N4 | 0.6° | 0.0° |
| C16 | C17 | N3 | N4 | 3.0° | 0.1° |
| C16 | C17 | N3 | C19 | 178.7° | 179.7° |
| C17 | C16 | C18 | H18 | 179.4° | 179.9° |
| C18 | C16 | C17 | N3 | 1.4° | 0.0° |
| C16 | C18 | N4 | H18 | 180.0° | 179.9° |
| C16 | C18 | N4 | N3 | 2.4° | 0.0° |
| C18 | C16 | C17 | H6 | 178.6° | 179.9° |
| C17 | N3 | N4 | C18 | 3.3° | 0.1° |
| C17 | N3 | N4 | C19 | 178.4° | 179.8° |
| C17 | N3 | C19 | H19 | 178.1° | 89.8° |
| C17 | N3 | C19 | H20 | 58.1° | 30.3° |
| C17 | N3 | C19 | H21 | 61.9° | 150.2° |
| C20 | C2 | C1 | C | 178.0° | 180.0° |
| C2 | C20 | H7 | H8 | 120.0° | 120.0° |
| C2 | C20 | H7 | H9 | 120.0° | 119.9° |
| C2 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C2 | C1 | H11 | 2.0° | 0.1° |
| C2 | C1 | C | H11 | 180.0° | 179.9° |
| C1 | C2 | C20 | H7 | 90.7° | 83.8° |
| C1 | C2 | C20 | H8 | 29.4° | 36.2° |
| C1 | C2 | C20 | H9 | 149.4° | 156.3° |
| C2 | C1 | C | H12 | 179.1° | 180.0° |
| C1 | C | C5 | H2 | 177.8° | 180.0° |
| C18 | N4 | N3 | C19 | 178.3° | 179.7° |
| N4 | N3 | C17 | H6 | 176.9° | 180.0° |
| N3 | N4 | C18 | H18 | 177.6° | 180.0° |
| N4 | N3 | C19 | H19 | 0.0° | 90.0° |
| N4 | N3 | C19 | H20 | 120.0° | 150.0° |
| N4 | N3 | C19 | H21 | 120.0° | 30.0° |
| C19 | N3 | C17 | H6 | 1.3° | 0.2° |
| N3 | C19 | H19 | H20 | 120.0° | 120.0° |
| N3 | C19 | H19 | H21 | 120.0° | 120.0° |
| N3 | C19 | H20 | H21 | 120.0° | 120.0° |
| H2 | C5 | C | H12 | 2.2° | 0.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H11 | C1 | C | H12 | 0.9° | 0.1° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
| H19 | C19 | H20 | H21 | 120.0° | 120.0° |
