A1AMJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| O | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.37Å | |
| N1 | C7 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.36Å | 1.39Å | |
| N2 | C12 | doub | 1.30Å | 1.28Å | |
| C12 | N3 | sing | 1.36Å | 1.36Å | |
| C13 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C14 | sing | 1.35Å | 1.38Å | |
| C14 | O1 | doub | 1.22Å | 1.21Å | |
| C15 | C14 | sing | 1.47Å | 1.46Å | |
| C11 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C7 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| N4 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C20 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C20 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C21 | sing | 1.41Å | 1.40Å | Aromatic |
| N6 | C21 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | N6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 111.9° | 109.5° |
| C | C1 | H6 | 108.8° | 109.5° |
| C | C1 | H5 | 108.8° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | C2 | 122.4° | 120.0° |
| C1 | N | H7 | 118.8° | 120.0° |
| N | C1 | H6 | 108.9° | 109.4° |
| N | C1 | H5 | 108.9° | 109.5° |
| N | C2 | O | 123.3° | 120.0° |
| N | C2 | C3 | 116.8° | 120.0° |
| C2 | N | H7 | 118.8° | 120.0° |
| O | C2 | C3 | 119.8° | 120.0° |
| C2 | C3 | C4 | 128.2° | 125.5° |
| C2 | C3 | N6 | 122.4° | 125.5° |
| C3 | C4 | C5 | 107.0° | 107.6° |
| C4 | C3 | N6 | 109.3° | 109.0° |
| C3 | C4 | H8 | 126.5° | 126.2° |
| C4 | C5 | C6 | 136.8° | 134.5° |
| C4 | C5 | C21 | 107.0° | 107.1° |
| C5 | C4 | H8 | 126.5° | 126.2° |
| C5 | C6 | N1 | 121.3° | 120.9° |
| C5 | C6 | N4 | 119.5° | 118.4° |
| C6 | C5 | C21 | 116.2° | 118.4° |
| C6 | N1 | C7 | 125.0° | 120.0° |
| N1 | C6 | N4 | 119.2° | 120.8° |
| C6 | N1 | H9 | 105.5° | 120.0° |
| N1 | C7 | C8 | 112.9° | 109.5° |
| N1 | C7 | C17 | 110.5° | 109.5° |
| C7 | N1 | H9 | 105.5° | 120.0° |
| N1 | C7 | H | 107.3° | 109.5° |
| C7 | C8 | C9 | 121.5° | 119.7° |
| C7 | C8 | C16 | 119.5° | 119.7° |
| C8 | C7 | C17 | 112.5° | 109.5° |
| C8 | C7 | H | 106.8° | 109.5° |
| C8 | C9 | C10 | 121.3° | 120.8° |
| C9 | C8 | C16 | 119.0° | 120.5° |
| C8 | C9 | H10 | 119.3° | 119.6° |
| C9 | C10 | C11 | 119.7° | 119.7° |
| C9 | C10 | H11 | 120.1° | 120.1° |
| C10 | C9 | H10 | 119.3° | 119.6° |
| C10 | C11 | N2 | 118.7° | 121.7° |
| C10 | C11 | C15 | 119.2° | 119.3° |
| C11 | C10 | H11 | 120.2° | 120.2° |
| C11 | N2 | C12 | 116.4° | 121.6° |
| N2 | C11 | C15 | 122.1° | 119.0° |
| N2 | C12 | N3 | 126.2° | 123.4° |
| N2 | C12 | H12 | 117.0° | 118.3° |
| C12 | N3 | C13 | 120.7° | 119.7° |
| C12 | N3 | C14 | 121.7° | 120.6° |
| N3 | C12 | H12 | 116.9° | 118.3° |
| C13 | N3 | C14 | 117.5° | 119.7° |
| N3 | C13 | H13 | 109.5° | 109.4° |
| N3 | C13 | H15 | 109.5° | 109.5° |
| N3 | C13 | H14 | 109.4° | 109.5° |
| N3 | C14 | O1 | 122.1° | 121.3° |
| N3 | C14 | C15 | 114.5° | 117.4° |
| O1 | C14 | C15 | 123.4° | 121.3° |
| C14 | C15 | C11 | 119.0° | 118.0° |
| C14 | C15 | C16 | 120.2° | 121.9° |
| C11 | C15 | C16 | 120.7° | 120.1° |
| C15 | C16 | C8 | 120.1° | 119.5° |
| C15 | C16 | H16 | 119.9° | 120.3° |
| C8 | C16 | H16 | 120.0° | 120.2° |
| C7 | C17 | C18 | 111.6° | 109.5° |
| C7 | C17 | C19 | 111.5° | 109.5° |
| C17 | C7 | H | 106.4° | 109.4° |
| C7 | C17 | H17 | 107.9° | 109.5° |
| C18 | C17 | C19 | 109.5° | 109.5° |
| C18 | C17 | H17 | 108.1° | 109.4° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.4° |
| C19 | C17 | H17 | 108.2° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.5° |
| C6 | N4 | C20 | 117.7° | 121.1° |
| N4 | C20 | N5 | 128.8° | 122.7° |
| N4 | C20 | H24 | 115.6° | 118.7° |
| C20 | N5 | C21 | 112.2° | 120.8° |
| N5 | C20 | H24 | 115.6° | 118.6° |
| N5 | C21 | C5 | 125.6° | 118.6° |
| N5 | C21 | N6 | 126.2° | 134.0° |
| C5 | C21 | N6 | 108.2° | 107.4° |
| C21 | N6 | C3 | 108.5° | 108.9° |
| C21 | N6 | H1 | 125.7° | 125.5° |
| C3 | N6 | H1 | 125.8° | 125.6° |
| H13 | C13 | H15 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H22 | C19 | H21 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.4° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H6 | 120.4° | 120.0° |
| C | C1 | N | H5 | 120.3° | 120.0° |
| C | C1 | N | C2 | 86.3° | 180.0° |
| C | C1 | N | H7 | 93.6° | 0.0° |
| C | C1 | H6 | H5 | 118.9° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | N | C2 | H7 | 180.0° | 180.0° |
| C1 | N | C2 | O | 3.2° | 0.0° |
| C1 | N | C2 | C3 | 180.0° | 180.0° |
| N | C1 | H6 | H5 | 118.9° | 120.0° |
| N | C1 | C | H3 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 60.0° |
| N | C1 | C | H4 | 60.0° | 180.0° |
| N | C2 | O | C3 | 176.8° | 179.9° |
| N | C2 | C3 | C4 | 179.6° | 180.0° |
| N | C2 | C3 | N6 | 4.5° | 0.5° |
| C2 | N | C1 | H6 | 34.0° | 60.0° |
| C2 | N | C1 | H5 | 153.3° | 60.0° |
| O | C2 | C3 | C4 | 2.6° | 0.0° |
| O | C2 | C3 | N6 | 178.5° | 179.5° |
| O | C2 | N | H7 | 176.9° | 180.0° |
| C2 | C3 | C4 | N6 | 176.3° | 179.6° |
| C2 | C3 | C4 | C5 | 175.6° | 180.0° |
| C2 | C3 | N6 | C21 | 176.1° | 180.0° |
| C2 | C3 | C4 | H8 | 4.4° | 0.3° |
| C2 | C3 | N6 | H1 | 4.0° | 0.2° |
| C3 | C2 | N | H7 | 0.0° | 0.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 177.9° | 179.7° |
| C3 | C4 | C5 | C21 | 0.6° | 0.3° |
| C4 | C3 | N6 | C21 | 0.5° | 0.4° |
| C4 | C3 | N6 | H1 | 179.5° | 179.8° |
| C4 | C5 | C6 | C21 | 178.3° | 180.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | C6 | N4 | 179.7° | 179.9° |
| C4 | C5 | C21 | N5 | 178.5° | 180.0° |
| C4 | C5 | C21 | N6 | 0.3° | 0.0° |
| C5 | C4 | C3 | N6 | 0.7° | 0.4° |
| C5 | C6 | N1 | N4 | 179.4° | 180.0° |
| C5 | C6 | N1 | C7 | 178.9° | 180.0° |
| C5 | C6 | N4 | C20 | 1.7° | 0.0° |
| C6 | C5 | C21 | N5 | 0.3° | 0.0° |
| C6 | C5 | C21 | N6 | 178.5° | 180.0° |
| C5 | C6 | N1 | H9 | 56.9° | 0.3° |
| C6 | C5 | C4 | H8 | 2.2° | 0.0° |
| C6 | N1 | C7 | H9 | 122.1° | 179.7° |
| C6 | N1 | C7 | C8 | 113.4° | 155.3° |
| C6 | N1 | C7 | C17 | 119.7° | 84.7° |
| N1 | C6 | N4 | C20 | 177.7° | 180.0° |
| N1 | C6 | C5 | C21 | 178.1° | 180.0° |
| C6 | N1 | C7 | H | 4.0° | 35.3° |
| N1 | C7 | C8 | C17 | 125.9° | 120.0° |
| N1 | C7 | C8 | H | 117.7° | 120.0° |
| N1 | C7 | C8 | C9 | 136.2° | 40.0° |
| N1 | C7 | C8 | C16 | 43.3° | 140.3° |
| N1 | C7 | C17 | H | 116.2° | 120.0° |
| N1 | C7 | C17 | C18 | 54.2° | 60.0° |
| N1 | C7 | C17 | C19 | 177.0° | 180.0° |
| C7 | N1 | C6 | N4 | 0.5° | 0.0° |
| N1 | C7 | C17 | H17 | 64.4° | 60.0° |
| C7 | C8 | C9 | C16 | 179.5° | 179.7° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C16 | C15 | 179.6° | 179.9° |
| C8 | C7 | C17 | H | 116.6° | 120.0° |
| C8 | C7 | C17 | C18 | 178.6° | 180.0° |
| C8 | C7 | C17 | C19 | 55.9° | 60.0° |
| C8 | C7 | N1 | H9 | 124.6° | 25.0° |
| C8 | C7 | C17 | H17 | 62.8° | 60.0° |
| C7 | C8 | C9 | H10 | 0.3° | 0.2° |
| C7 | C8 | C16 | H16 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.3° | 0.1° |
| C9 | C8 | C16 | C15 | 0.1° | 0.4° |
| C9 | C8 | C7 | C17 | 98.0° | 80.0° |
| C9 | C8 | C7 | H | 18.4° | 160.0° |
| C8 | C9 | C10 | H11 | 178.7° | 180.0° |
| C9 | C8 | C16 | H16 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 179.9° |
| C9 | C10 | C11 | N2 | 179.3° | 180.0° |
| C9 | C10 | C11 | C15 | 1.2° | 0.4° |
| C10 | C9 | C8 | C16 | 0.7° | 0.3° |
| C10 | C11 | N2 | C15 | 179.5° | 179.7° |
| C10 | C11 | N2 | C12 | 178.4° | 180.0° |
| C10 | C11 | C15 | C14 | 179.5° | 179.7° |
| C10 | C11 | C15 | C16 | 0.5° | 0.3° |
| C11 | C10 | C9 | H10 | 178.7° | 179.7° |
| C11 | N2 | C12 | N3 | 1.1° | 0.1° |
| N2 | C11 | C15 | C14 | 0.0° | 0.6° |
| N2 | C11 | C15 | C16 | 180.0° | 180.0° |
| N2 | C11 | C10 | H11 | 0.7° | 0.1° |
| C11 | N2 | C12 | H12 | 178.9° | 180.0° |
| N2 | C12 | N3 | H12 | 180.0° | 179.9° |
| N2 | C12 | N3 | C13 | 178.3° | 179.7° |
| N2 | C12 | N3 | C14 | 0.2° | 0.1° |
| C12 | N2 | C11 | C15 | 1.1° | 0.4° |
| C12 | N3 | C13 | C14 | 178.6° | 179.6° |
| C12 | N3 | C14 | O1 | 179.3° | 179.7° |
| C12 | N3 | C14 | C15 | 1.4° | 0.4° |
| C12 | N3 | C13 | H13 | 180.0° | 90.3° |
| C12 | N3 | C13 | H15 | 60.0° | 29.6° |
| C12 | N3 | C13 | H14 | 60.0° | 149.7° |
| C13 | N3 | C14 | O1 | 2.1° | 0.1° |
| C13 | N3 | C14 | C15 | 177.2° | 180.0° |
| N3 | C13 | H13 | H15 | 120.0° | 119.9° |
| N3 | C13 | H13 | H14 | 120.0° | 120.0° |
| N3 | C13 | H15 | H14 | 120.0° | 120.0° |
| C13 | N3 | C12 | H12 | 1.7° | 0.3° |
| N3 | C14 | O1 | C15 | 179.2° | 179.9° |
| N3 | C14 | C15 | C11 | 1.2° | 0.6° |
| N3 | C14 | C15 | C16 | 178.8° | 180.0° |
| C14 | N3 | C13 | H13 | 1.4° | 90.1° |
| C14 | N3 | C13 | H15 | 121.4° | 150.0° |
| C14 | N3 | C13 | H14 | 118.5° | 29.9° |
| C14 | N3 | C12 | H12 | 179.8° | 179.9° |
| O1 | C14 | C15 | C11 | 179.5° | 179.5° |
| O1 | C14 | C15 | C16 | 0.5° | 0.1° |
| C14 | C15 | C11 | C16 | 180.0° | 179.4° |
| C14 | C15 | C16 | C8 | 179.9° | 179.3° |
| C14 | C15 | C16 | H16 | 0.1° | 0.3° |
| C11 | C15 | C16 | C8 | 0.0° | 0.1° |
| C15 | C11 | C10 | H11 | 178.9° | 179.8° |
| C11 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C16 | C8 | H16 | 180.0° | 179.6° |
| C16 | C8 | C7 | C17 | 82.5° | 99.7° |
| C16 | C8 | C7 | H | 161.1° | 20.3° |
| C16 | C8 | C9 | H10 | 179.2° | 179.9° |
| C7 | C17 | C18 | C19 | 123.9° | 120.0° |
| C7 | C17 | C18 | H17 | 118.5° | 120.0° |
| C7 | C17 | C19 | H17 | 118.5° | 120.0° |
| C17 | C7 | N1 | H9 | 2.4° | 95.0° |
| C7 | C17 | C19 | H22 | 180.0° | 60.0° |
| C7 | C17 | C19 | H21 | 60.0° | 180.0° |
| C7 | C17 | C19 | H23 | 60.0° | 60.0° |
| C7 | C17 | C18 | H18 | 180.0° | 59.9° |
| C7 | C17 | C18 | H19 | 60.0° | 180.0° |
| C7 | C17 | C18 | H20 | 60.0° | 60.0° |
| C18 | C17 | C19 | H17 | 117.6° | 120.0° |
| C18 | C17 | C7 | H | 62.0° | 60.0° |
| C18 | C17 | C19 | H22 | 56.1° | 60.0° |
| C18 | C17 | C19 | H21 | 176.1° | 60.0° |
| C18 | C17 | C19 | H23 | 63.9° | 180.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.1° |
| C17 | C18 | H18 | H20 | 120.0° | 119.9° |
| C17 | C18 | H19 | H20 | 120.0° | 120.0° |
| C19 | C17 | C7 | H | 60.7° | 60.0° |
| C17 | C19 | H22 | H21 | 120.0° | 120.0° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C17 | C19 | H21 | H23 | 120.0° | 120.0° |
| C19 | C17 | C18 | H18 | 56.1° | 180.0° |
| C19 | C17 | C18 | H19 | 63.9° | 60.0° |
| C19 | C17 | C18 | H20 | 176.1° | 60.0° |
| C6 | N4 | C20 | N5 | 0.5° | 0.0° |
| N4 | C6 | C5 | C21 | 1.3° | 0.0° |
| N4 | C6 | N1 | H9 | 122.5° | 179.7° |
| C6 | N4 | C20 | H24 | 179.5° | 180.0° |
| N4 | C20 | N5 | H24 | 180.0° | 180.0° |
| N4 | C20 | N5 | C21 | 1.0° | 0.0° |
| C20 | N5 | C21 | C5 | 1.4° | 0.1° |
| C20 | N5 | C21 | N6 | 179.3° | 180.0° |
| N5 | C21 | C5 | N6 | 178.3° | 180.0° |
| N5 | C21 | N6 | C3 | 178.1° | 179.8° |
| C21 | N5 | C20 | H24 | 179.0° | 180.0° |
| N5 | C21 | N6 | H1 | 1.9° | 0.0° |
| C5 | C21 | N6 | C3 | 0.1° | 0.3° |
| C21 | C5 | C4 | H8 | 179.4° | 180.0° |
| C5 | C21 | N6 | H1 | 179.8° | 179.9° |
| C21 | N6 | C3 | H1 | 180.0° | 179.8° |
| N6 | C3 | C4 | H8 | 179.3° | 179.9° |
| H9 | N1 | C7 | H | 118.1° | 145.0° |
| H | C7 | C17 | H17 | 179.4° | 180.0° |
| H11 | C10 | C9 | H10 | 1.3° | 0.2° |
| H13 | C13 | H15 | H14 | 120.0° | 120.0° |
| H17 | C17 | C19 | H22 | 61.5° | NaN° |
| H17 | C17 | C19 | H21 | 58.5° | 60.0° |
| H17 | C17 | C19 | H23 | 178.5° | 60.0° |
| H17 | C17 | C18 | H18 | 61.5° | 60.1° |
| H17 | C17 | C18 | H19 | 178.5° | 60.0° |
| H17 | C17 | C18 | H20 | 58.5° | 180.0° |
| H22 | C19 | H21 | H23 | 120.0° | 120.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
| H7 | N | C1 | H6 | 146.0° | 120.0° |
| H7 | N | C1 | H5 | 26.7° | 120.0° |
| H6 | C1 | C | H3 | 59.6° | 180.0° |
| H6 | C1 | C | H2 | 60.4° | 60.0° |
| H6 | C1 | C | H4 | 179.6° | 60.0° |
| H5 | C1 | C | H3 | 59.6° | 60.0° |
| H5 | C1 | C | H2 | 179.7° | 180.0° |
| H5 | C1 | C | H4 | 60.4° | 60.0° |
| H3 | C | H2 | H4 | 120.0° | 119.9° |
