A1AMD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | N | sing | 1.46Å | 1.46Å | |
| N | C4 | sing | 1.38Å | 1.36Å | |
| C4 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C10 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | N6 | trip | 1.14Å | 1.15Å | |
| C13 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C14 | doub | 1.41Å | 1.40Å | Aromatic |
| C15 | C3 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | N7 | doub | 1.32Å | 1.32Å | Aromatic |
| N7 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| O | C19 | sing | 1.36Å | 1.36Å | |
| C20 | O | sing | 1.43Å | 1.45Å | |
| C21 | C20 | sing | 1.54Å | 1.55Å | |
| O1 | C21 | sing | 1.43Å | 1.44Å | |
| C18 | O1 | sing | 1.36Å | 1.37Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.1° | 109.5° |
| C | C1 | C3 | 111.1° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H4 | 109.4° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C2 | C1 | C3 | 111.5° | 109.5° |
| C2 | C1 | H5 | 108.1° | 109.5° |
| C1 | C2 | H7 | 109.5° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H8 | 109.4° | 109.5° |
| C1 | C3 | N | 110.4° | 109.5° |
| C1 | C3 | C15 | 111.7° | 109.5° |
| C1 | C3 | H | 107.2° | 109.4° |
| C3 | C1 | H5 | 107.8° | 109.4° |
| C3 | N | C4 | 125.3° | 120.0° |
| N | C3 | C15 | 111.5° | 109.5° |
| C3 | N | H9 | 105.4° | 119.9° |
| N | C3 | H | 108.3° | 109.4° |
| N | C4 | N1 | 119.1° | 120.8° |
| N | C4 | C14 | 121.1° | 120.9° |
| C4 | N | H9 | 105.4° | 120.0° |
| C4 | N1 | C5 | 117.5° | 121.0° |
| N1 | C4 | C14 | 119.8° | 118.3° |
| N1 | C5 | N2 | 128.8° | 122.8° |
| N1 | C5 | H10 | 115.6° | 118.6° |
| C5 | N2 | C6 | 112.4° | 120.7° |
| N2 | C5 | H10 | 115.6° | 118.6° |
| N2 | C6 | N3 | 125.6° | 134.0° |
| N2 | C6 | C14 | 126.0° | 118.5° |
| C6 | N3 | C7 | 108.8° | 109.9° |
| N3 | C6 | C14 | 108.3° | 107.4° |
| C6 | N3 | H1 | 125.6° | 125.0° |
| N3 | C7 | C8 | 122.0° | 125.2° |
| N3 | C7 | C13 | 109.1° | 109.4° |
| C7 | N3 | H1 | 125.6° | 125.1° |
| C7 | C8 | C9 | 128.7° | 126.4° |
| C7 | C8 | C11 | 126.9° | 126.4° |
| C8 | C7 | C13 | 128.7° | 125.3° |
| C8 | C9 | N4 | 112.1° | 108.7° |
| C9 | C8 | C11 | 104.4° | 107.2° |
| C8 | C9 | H11 | 124.0° | 125.6° |
| C9 | N4 | N5 | 105.3° | 109.3° |
| N4 | C9 | H11 | 124.0° | 125.7° |
| N4 | N5 | C10 | 119.3° | 126.0° |
| N4 | N5 | C11 | 111.9° | 108.1° |
| C10 | N5 | C11 | 128.8° | 126.0° |
| N5 | C10 | H13 | 109.5° | 109.5° |
| N5 | C10 | H14 | 109.5° | 109.5° |
| N5 | C10 | H12 | 109.5° | 109.4° |
| N5 | C11 | C8 | 106.3° | 106.8° |
| N5 | C11 | C12 | 122.0° | 126.6° |
| C8 | C11 | C12 | 131.5° | 126.6° |
| C11 | C12 | N6 | 177.9° | 179.9° |
| C7 | C13 | C14 | 106.9° | 106.8° |
| C7 | C13 | H15 | 126.6° | 126.6° |
| C13 | C14 | C4 | 137.4° | 134.9° |
| C13 | C14 | C6 | 106.9° | 106.5° |
| C14 | C13 | H15 | 126.5° | 126.6° |
| C4 | C14 | C6 | 115.5° | 118.6° |
| C3 | C15 | C16 | 121.6° | 119.6° |
| C3 | C15 | N7 | 115.8° | 119.5° |
| C15 | C3 | H | 107.6° | 109.5° |
| C15 | C16 | C17 | 119.2° | 119.2° |
| C16 | C15 | N7 | 122.6° | 120.9° |
| C15 | C16 | H16 | 120.4° | 120.3° |
| C16 | C17 | C18 | 118.7° | 118.4° |
| C16 | C17 | H17 | 120.7° | 120.8° |
| C17 | C16 | H16 | 120.4° | 120.4° |
| C17 | C18 | C19 | 117.9° | 119.3° |
| C17 | C18 | O1 | 117.3° | 119.7° |
| C18 | C17 | H17 | 120.7° | 120.8° |
| C18 | C19 | N7 | 123.7° | 120.2° |
| C18 | C19 | O | 121.2° | 120.5° |
| C19 | C18 | O1 | 124.7° | 121.1° |
| C19 | N7 | C15 | 117.8° | 121.9° |
| N7 | C19 | O | 115.0° | 119.3° |
| C19 | O | C20 | 117.9° | 116.7° |
| O | C20 | C21 | 113.3° | 108.3° |
| O | C20 | H18 | 108.5° | 109.7° |
| O | C20 | H19 | 108.5° | 109.7° |
| C20 | C21 | O1 | 114.8° | 108.3° |
| C21 | C20 | H18 | 108.5° | 109.7° |
| C21 | C20 | H19 | 108.5° | 109.7° |
| C20 | C21 | H20 | 108.1° | 109.7° |
| C20 | C21 | H21 | 108.1° | 109.7° |
| C21 | O1 | C18 | 114.7° | 116.7° |
| O1 | C21 | H20 | 108.1° | 109.6° |
| O1 | C21 | H21 | 108.1° | 109.8° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H13 | C10 | H12 | 109.5° | 109.5° |
| H14 | C10 | H12 | 109.5° | 109.5° |
| H18 | C20 | H19 | 109.5° | 109.7° |
| H20 | C21 | H21 | 109.5° | 109.7° |
| H7 | C2 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.5° |
| H4 | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 123.8° | 120.0° |
| C | C1 | C2 | H5 | 117.9° | 120.0° |
| C | C1 | C3 | H5 | 118.3° | 120.0° |
| C | C1 | C3 | N | 61.4° | 56.8° |
| C | C1 | C3 | C15 | 174.0° | 176.8° |
| C | C1 | C3 | H | 56.4° | 63.2° |
| C | C1 | C2 | H7 | 180.0° | 64.3° |
| C | C1 | C2 | H6 | 60.0° | 55.7° |
| C | C1 | C2 | H8 | 60.0° | 175.7° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | C3 | H5 | 118.5° | 120.0° |
| C2 | C1 | C3 | N | 175.4° | 176.8° |
| C2 | C1 | C3 | C15 | 50.8° | 63.2° |
| C2 | C1 | C3 | H | 66.9° | 56.8° |
| C1 | C2 | H7 | H6 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C2 | C1 | C | H4 | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C1 | C3 | N | C15 | 124.8° | 120.0° |
| C1 | C3 | N | H | 117.1° | 119.9° |
| C1 | C3 | N | C4 | 126.4° | 108.7° |
| C1 | C3 | C15 | H | 117.4° | 120.0° |
| C1 | C3 | C15 | C16 | 114.5° | 125.7° |
| C1 | C3 | C15 | N7 | 69.6° | 54.5° |
| C1 | C3 | N | H9 | 111.5° | 71.4° |
| C3 | C1 | C2 | H7 | 56.2° | 55.7° |
| C3 | C1 | C2 | H6 | 63.8° | 175.7° |
| C3 | C1 | C2 | H8 | 176.2° | 64.2° |
| C3 | C1 | C | H3 | 56.0° | 60.0° |
| C3 | C1 | C | H4 | 176.0° | 180.0° |
| C3 | C1 | C | H2 | 64.0° | 60.0° |
| C3 | N | C4 | H9 | 122.2° | 179.9° |
| C3 | N | C4 | N1 | 3.5° | 0.0° |
| C3 | N | C4 | C14 | 176.1° | 180.0° |
| N | C3 | C15 | H | 118.6° | 120.0° |
| N | C3 | C15 | C16 | 121.5° | 114.2° |
| N | C3 | C15 | N7 | 54.4° | 65.5° |
| N | C3 | C1 | H5 | 56.9° | 63.2° |
| N | C4 | N1 | C14 | 179.6° | 180.0° |
| N | C4 | N1 | C5 | 179.2° | 180.0° |
| N | C4 | C14 | C13 | 5.0° | 0.1° |
| N | C4 | C14 | C6 | 178.6° | 180.0° |
| C4 | N | C3 | C15 | 108.8° | 131.2° |
| C4 | N | C3 | H | 9.3° | 11.2° |
| C4 | N1 | C5 | N2 | 0.1° | 0.0° |
| N1 | C4 | C14 | C13 | 175.5° | 179.9° |
| N1 | C4 | C14 | C6 | 1.8° | 0.1° |
| C4 | N1 | C5 | H10 | 179.9° | 179.9° |
| N1 | C4 | N | H9 | 125.7° | 179.9° |
| N1 | C5 | N2 | H10 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 0.3° | 0.1° |
| C5 | N1 | C4 | C14 | 1.2° | 0.0° |
| C5 | N2 | C6 | N3 | 176.0° | 180.0° |
| C5 | N2 | C6 | C14 | 0.4° | 0.1° |
| N2 | C6 | N3 | C14 | 176.9° | 179.9° |
| N2 | C6 | N3 | C7 | 176.4° | 179.9° |
| N2 | C6 | C14 | C13 | 176.9° | 180.0° |
| N2 | C6 | C14 | C4 | 1.4° | 0.1° |
| N2 | C6 | N3 | H1 | 3.6° | 0.1° |
| C6 | N2 | C5 | H10 | 179.7° | 180.0° |
| C6 | N3 | C7 | H1 | 180.0° | 179.9° |
| C6 | N3 | C7 | C8 | 174.2° | 180.0° |
| C6 | N3 | C7 | C13 | 0.8° | 0.0° |
| N3 | C6 | C14 | C13 | 0.0° | 0.1° |
| N3 | C6 | C14 | C4 | 175.5° | 180.0° |
| N3 | C7 | C8 | C13 | 174.0° | 180.0° |
| N3 | C7 | C8 | C9 | 2.6° | 140.0° |
| N3 | C7 | C8 | C11 | 176.7° | 39.7° |
| N3 | C7 | C13 | C14 | 0.8° | 0.1° |
| C7 | N3 | C6 | C14 | 0.5° | 0.0° |
| N3 | C7 | C13 | H15 | 179.2° | 180.0° |
| C7 | C8 | C9 | C11 | 179.4° | 179.8° |
| C7 | C8 | C9 | N4 | 179.3° | 179.8° |
| C7 | C8 | C11 | N5 | 179.2° | 180.0° |
| C7 | C8 | C11 | C12 | 4.2° | 0.0° |
| C8 | C7 | C13 | C14 | 173.7° | 180.0° |
| C8 | C7 | N3 | H1 | 5.9° | 0.0° |
| C8 | C7 | C13 | H15 | 6.2° | 0.1° |
| C7 | C8 | C9 | H11 | 0.8° | 0.0° |
| C8 | C9 | N4 | H11 | 180.0° | 179.9° |
| C8 | C9 | N4 | N5 | 0.1° | 0.4° |
| C9 | C8 | C11 | N5 | 0.2° | 0.3° |
| C9 | C8 | C11 | C12 | 175.2° | 179.8° |
| C9 | C8 | C7 | C13 | 171.4° | 40.0° |
| C9 | N4 | N5 | C10 | 178.8° | 179.7° |
| C9 | N4 | N5 | C11 | 0.2° | 0.2° |
| N4 | C9 | C8 | C11 | 0.1° | 0.4° |
| N4 | N5 | C10 | C11 | 178.9° | 179.9° |
| N4 | N5 | C11 | C8 | 0.3° | 0.0° |
| N4 | N5 | C11 | C12 | 175.9° | 180.0° |
| N4 | N5 | C10 | H13 | 0.0° | 90.0° |
| N4 | N5 | C10 | H14 | 120.0° | 30.1° |
| N4 | N5 | C10 | H12 | 120.0° | 150.0° |
| N5 | N4 | C9 | H11 | 180.0° | 179.7° |
| C10 | N5 | C11 | C8 | 178.7° | 180.0° |
| C10 | N5 | C11 | C12 | 3.1° | 0.1° |
| N5 | C10 | H13 | H14 | 120.0° | 120.0° |
| N5 | C10 | H13 | H12 | 120.0° | 120.0° |
| N5 | C10 | H14 | H12 | 120.0° | 119.9° |
| N5 | C11 | C8 | C12 | 175.0° | 179.9° |
| N5 | C11 | C12 | N6 | 111.1° | 140.9° |
| C11 | N5 | C10 | H13 | 178.8° | 89.9° |
| C11 | N5 | C10 | H14 | 58.9° | 150.0° |
| C11 | N5 | C10 | H12 | 61.1° | 30.1° |
| C8 | C11 | C12 | N6 | 63.3° | 39.2° |
| C11 | C8 | C7 | C13 | 9.4° | 140.3° |
| C11 | C8 | C9 | H11 | 179.9° | 179.7° |
| C7 | C13 | C14 | H15 | 180.0° | 179.9° |
| C7 | C13 | C14 | C4 | 173.5° | 180.0° |
| C7 | C13 | C14 | C6 | 0.5° | 0.1° |
| C13 | C7 | N3 | H1 | 179.1° | 179.9° |
| C13 | C14 | C4 | C6 | 173.7° | 179.9° |
| C4 | C14 | C13 | H15 | 6.5° | 0.1° |
| C14 | C4 | N | H9 | 53.9° | 0.1° |
| C14 | C6 | N3 | H1 | 179.5° | 180.0° |
| C6 | C14 | C13 | H15 | 179.5° | 180.0° |
| C3 | C15 | C16 | N7 | 175.6° | 179.7° |
| C3 | C15 | C16 | C17 | 175.4° | 179.8° |
| C3 | C15 | N7 | C19 | 175.8° | 180.0° |
| C15 | C3 | N | H9 | 13.3° | 48.7° |
| C15 | C3 | C1 | H5 | 67.7° | 56.8° |
| C3 | C15 | C16 | H16 | 4.6° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 1.2° | 0.5° |
| C16 | C15 | N7 | C19 | 0.0° | 0.3° |
| C15 | C16 | C17 | H17 | 178.8° | 179.8° |
| C16 | C15 | C3 | H | 2.9° | 5.8° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.8° | 0.4° |
| C17 | C16 | C15 | N7 | 0.2° | 0.5° |
| C16 | C17 | C18 | O1 | 174.3° | 179.7° |
| C17 | C18 | C19 | O1 | 175.9° | 179.9° |
| C17 | C18 | C19 | N7 | 1.7° | 0.2° |
| C17 | C18 | C19 | O | 179.0° | 179.7° |
| C17 | C18 | O1 | C21 | 168.8° | 163.3° |
| C18 | C17 | C16 | H16 | 178.9° | 179.7° |
| C18 | C19 | N7 | O | 177.4° | 179.9° |
| C18 | C19 | N7 | C15 | 0.8° | 0.2° |
| C18 | C19 | O | C20 | 11.8° | 17.5° |
| C19 | C18 | O1 | C21 | 15.4° | 16.6° |
| C19 | C18 | C17 | H17 | 178.2° | 179.9° |
| N7 | C19 | O | C20 | 165.7° | 162.5° |
| N7 | C19 | C18 | O1 | 174.2° | 179.9° |
| C15 | N7 | C19 | O | 178.2° | 179.8° |
| N7 | C15 | C3 | H | 173.0° | 174.5° |
| N7 | C15 | C16 | H16 | 179.8° | 179.8° |
| C19 | O | C20 | C21 | 30.6° | 46.5° |
| O | C19 | C18 | O1 | 3.1° | 0.2° |
| C19 | O | C20 | H18 | 89.9° | 73.2° |
| C19 | O | C20 | H19 | 151.2° | 166.2° |
| O | C20 | C21 | H18 | 120.6° | 119.7° |
| O | C20 | C21 | H19 | 120.6° | 119.7° |
| O | C20 | C21 | O1 | 42.5° | 59.6° |
| O | C20 | H18 | H19 | 118.2° | 120.6° |
| O | C20 | C21 | H20 | 163.3° | 60.0° |
| O | C20 | C21 | H21 | 78.3° | 179.5° |
| C20 | C21 | O1 | H20 | 120.8° | 119.6° |
| C20 | C21 | O1 | H21 | 120.8° | 119.8° |
| C20 | C21 | O1 | C18 | 34.3° | 45.5° |
| C21 | C20 | H18 | H19 | 118.2° | 120.6° |
| C20 | C21 | H20 | H21 | 117.5° | 120.5° |
| O1 | C21 | C20 | H18 | 78.1° | 60.1° |
| O1 | C21 | C20 | H19 | 163.1° | 179.3° |
| O1 | C21 | H20 | H21 | 117.6° | 120.6° |
| O1 | C18 | C17 | H17 | 5.7° | 0.0° |
| C18 | O1 | C21 | H20 | 155.1° | 74.1° |
| C18 | O1 | C21 | H21 | 86.5° | 165.4° |
| H13 | C10 | H14 | H12 | 120.0° | 120.1° |
| H17 | C17 | C16 | H16 | 1.2° | 0.0° |
| H18 | C20 | C21 | H20 | 42.7° | 179.7° |
| H18 | C20 | C21 | H21 | 161.1° | 59.8° |
| H19 | C20 | C21 | H20 | 76.1° | 59.7° |
| H19 | C20 | C21 | H21 | 42.3° | 60.8° |
| H9 | N | C3 | H | 131.5° | 168.7° |
| H | C3 | C1 | H5 | 174.6° | 176.8° |
| H5 | C1 | C2 | H7 | 62.1° | 175.7° |
| H5 | C1 | C2 | H6 | 177.9° | 64.3° |
| H5 | C1 | C2 | H8 | 57.9° | 55.7° |
| H5 | C1 | C | H3 | 62.1° | 60.0° |
| H5 | C1 | C | H4 | 57.9° | 60.0° |
| H5 | C1 | C | H2 | 177.9° | 180.0° |
| H7 | C2 | H6 | H8 | 120.0° | 120.1° |
| H3 | C | H4 | H2 | 120.0° | 120.0° |
