A1ANI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.50Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C2 | sing | 1.35Å | 1.34Å | |
| O | C2 | doub | 1.22Å | 1.24Å | |
| 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 | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.36Å | |
| 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 | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| N2 | C12 | doub | 1.29Å | 1.30Å | Aromatic |
| C12 | N3 | sing | 1.39Å | 1.37Å | |
| N3 | C13 | sing | 1.35Å | 1.38Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| S | C12 | sing | 1.76Å | 1.74Å | Aromatic |
| C15 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.40Å | 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 | 1.53Å | |
| 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 | |
| N3 | H12 | 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 | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | 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 | 111.3° | 109.5° |
| C | C1 | H6 | 109.0° | 109.4° |
| C | C1 | H5 | 109.0° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | C2 | 121.6° | 120.0° |
| C1 | N | H7 | 119.2° | 120.0° |
| N | C1 | H6 | 109.0° | 109.5° |
| N | C1 | H5 | 109.0° | 109.5° |
| N | C2 | O | 123.1° | 120.0° |
| N | C2 | C3 | 116.7° | 120.0° |
| C2 | N | H7 | 119.2° | 120.0° |
| O | C2 | C3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 127.3° | 125.5° |
| C2 | C3 | N6 | 123.3° | 125.5° |
| C3 | C4 | C5 | 107.0° | 107.6° |
| C4 | C3 | N6 | 109.4° | 109.0° |
| C3 | C4 | H8 | 126.5° | 126.2° |
| C4 | C5 | C6 | 137.4° | 134.4° |
| C4 | C5 | C21 | 107.1° | 107.2° |
| C5 | C4 | H8 | 126.5° | 126.2° |
| C5 | C6 | N1 | 120.9° | 120.9° |
| C5 | C6 | N4 | 120.4° | 118.3° |
| C6 | C5 | C21 | 115.6° | 118.4° |
| C6 | N1 | C7 | 125.9° | 120.0° |
| N1 | C6 | N4 | 118.6° | 120.8° |
| C6 | N1 | H9 | 105.3° | 120.0° |
| N1 | C7 | C8 | 110.0° | 109.5° |
| N1 | C7 | C17 | 109.7° | 109.5° |
| C7 | N1 | H9 | 105.2° | 120.0° |
| N1 | C7 | H | 109.3° | 109.5° |
| C7 | C8 | C9 | 118.0° | 120.0° |
| C7 | C8 | C16 | 121.7° | 120.0° |
| C8 | C7 | C17 | 111.1° | 109.5° |
| C8 | C7 | H | 108.5° | 109.4° |
| C8 | C9 | C10 | 121.6° | 120.6° |
| C9 | C8 | C16 | 120.1° | 120.0° |
| C8 | C9 | H10 | 119.2° | 119.7° |
| C9 | C10 | C11 | 119.0° | 120.5° |
| C9 | C10 | H11 | 120.5° | 119.7° |
| C10 | C9 | H10 | 119.2° | 119.7° |
| C10 | C11 | N2 | 125.2° | 128.8° |
| C10 | C11 | C15 | 119.4° | 118.4° |
| C11 | C10 | H11 | 120.5° | 119.8° |
| C11 | N2 | C12 | 109.2° | 117.9° |
| N2 | C11 | C15 | 115.4° | 112.9° |
| N2 | C12 | N3 | 121.1° | 124.8° |
| N2 | C12 | S | 117.0° | 110.4° |
| C12 | N3 | C13 | 125.3° | 120.0° |
| N3 | C12 | S | 121.9° | 124.8° |
| C12 | N3 | H12 | 117.3° | 120.0° |
| N3 | C13 | C14 | 113.6° | 120.0° |
| N3 | C13 | O1 | 123.8° | 120.0° |
| C13 | N3 | H12 | 117.3° | 120.0° |
| C14 | C13 | O1 | 122.5° | 120.0° |
| C13 | C14 | H15 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C12 | S | C15 | 88.6° | 90.4° |
| S | C15 | C11 | 109.8° | 108.4° |
| S | C15 | C16 | 128.3° | 131.2° |
| C11 | C15 | C16 | 121.9° | 120.4° |
| C15 | C16 | C8 | 118.0° | 120.2° |
| C15 | C16 | H16 | 121.0° | 119.9° |
| C8 | C16 | H16 | 121.0° | 119.9° |
| C7 | C17 | C18 | 111.6° | 109.5° |
| C7 | C17 | C19 | 111.7° | 109.5° |
| C17 | C7 | H | 108.2° | 109.5° |
| C7 | C17 | H17 | 107.7° | 109.5° |
| C18 | C17 | C19 | 110.1° | 109.5° |
| C18 | C17 | H17 | 107.8° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.4° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C19 | C17 | H17 | 107.8° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.5° |
| C6 | N4 | C20 | 117.0° | 121.1° |
| N4 | C20 | N5 | 128.9° | 122.7° |
| N4 | C20 | H24 | 115.5° | 118.7° |
| C20 | N5 | C21 | 113.0° | 120.7° |
| N5 | C20 | H24 | 115.6° | 118.6° |
| N5 | C21 | C5 | 125.2° | 118.7° |
| N5 | C21 | N6 | 126.7° | 133.9° |
| C5 | C21 | N6 | 108.1° | 107.4° |
| C21 | N6 | C3 | 108.4° | 108.9° |
| C21 | N6 | H1 | 125.8° | 125.5° |
| C3 | N6 | H1 | 125.8° | 125.6° |
| H15 | C14 | H13 | 109.4° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.4° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H19 | C18 | H18 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.4° | 109.5° |
| H18 | C18 | H20 | 109.5° | 109.4° |
| H6 | C1 | H5 | 109.5° | 109.5° |
| H3 | C | H2 | 109.5° | 109.4° |
| H3 | C | H4 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | H6 | 120.3° | 120.0° |
| C | C1 | N | H5 | 120.3° | 120.0° |
| C | C1 | N | C2 | 82.3° | 180.0° |
| C | C1 | N | H7 | 97.6° | 0.1° |
| C | C1 | H6 | H5 | 119.2° | 120.0° |
| C1 | C | H3 | H2 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H2 | H4 | 120.0° | 120.1° |
| C1 | N | C2 | H7 | 180.0° | 179.9° |
| C1 | N | C2 | O | 4.2° | 0.0° |
| C1 | N | C2 | C3 | 179.4° | 180.0° |
| N | C1 | H6 | H5 | 119.2° | 120.0° |
| N | C1 | C | H3 | 180.0° | 60.0° |
| N | C1 | C | H2 | 60.0° | 59.9° |
| N | C1 | C | H4 | 60.0° | 180.0° |
| N | C2 | O | C3 | 176.3° | 180.0° |
| N | C2 | C3 | C4 | 178.9° | 180.0° |
| N | C2 | C3 | N6 | 1.6° | 0.5° |
| C2 | N | C1 | H6 | 37.9° | 60.0° |
| C2 | N | C1 | H5 | 157.4° | 60.0° |
| O | C2 | C3 | C4 | 2.4° | 0.0° |
| O | C2 | C3 | N6 | 178.1° | 179.5° |
| O | C2 | N | H7 | 175.8° | 180.0° |
| C2 | C3 | C4 | N6 | 179.5° | 179.6° |
| C2 | C3 | C4 | C5 | 178.7° | 179.9° |
| C2 | C3 | N6 | C21 | 178.6° | 180.0° |
| C2 | C3 | C4 | H8 | 1.3° | 0.2° |
| C2 | C3 | N6 | H1 | 1.5° | 0.2° |
| C3 | C2 | N | H7 | 0.6° | 0.0° |
| C3 | C4 | C5 | H8 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 179.5° | 179.8° |
| C3 | C4 | C5 | C21 | 0.4° | 0.3° |
| C4 | C3 | N6 | C21 | 1.0° | 0.4° |
| C4 | C3 | N6 | H1 | 179.0° | 179.8° |
| C4 | C5 | C6 | C21 | 179.9° | 179.9° |
| C4 | C5 | C6 | N1 | 4.2° | 0.0° |
| C4 | C5 | C6 | N4 | 179.6° | 180.0° |
| C4 | C5 | C21 | N5 | 179.9° | 180.0° |
| C4 | C5 | C21 | N6 | 0.2° | 0.0° |
| C5 | C4 | C3 | N6 | 0.8° | 0.4° |
| C5 | C6 | N1 | N4 | 176.3° | 180.0° |
| C5 | C6 | N1 | C7 | 174.2° | 180.0° |
| C5 | C6 | N4 | C20 | 0.6° | 0.1° |
| C6 | C5 | C21 | N5 | 0.0° | 0.1° |
| C6 | C5 | C21 | N6 | 179.9° | 180.0° |
| C5 | C6 | N1 | H9 | 63.6° | 0.4° |
| C6 | C5 | C4 | H8 | 0.5° | 0.0° |
| C6 | N1 | C7 | H9 | 122.2° | 179.6° |
| C6 | N1 | C7 | C8 | 121.9° | 155.3° |
| C6 | N1 | C7 | C17 | 115.5° | 84.7° |
| N1 | C6 | N4 | C20 | 175.7° | 180.0° |
| N1 | C6 | C5 | C21 | 175.7° | 180.0° |
| C6 | N1 | C7 | H | 2.9° | 35.4° |
| N1 | C7 | C8 | C17 | 121.7° | 120.0° |
| N1 | C7 | C8 | H | 119.5° | 120.0° |
| N1 | C7 | C8 | C9 | 51.6° | 40.1° |
| N1 | C7 | C8 | C16 | 122.5° | 139.7° |
| N1 | C7 | C17 | H | 119.1° | 120.1° |
| N1 | C7 | C17 | C18 | 178.9° | 60.0° |
| N1 | C7 | C17 | C19 | 57.4° | 180.0° |
| C7 | N1 | C6 | N4 | 9.5° | 0.0° |
| N1 | C7 | C17 | H17 | 60.8° | 60.0° |
| C7 | C8 | C9 | C16 | 174.2° | 179.8° |
| C7 | C8 | C9 | C10 | 172.7° | 180.0° |
| C7 | C8 | C16 | C15 | 172.1° | 180.0° |
| C8 | C7 | C17 | H | 119.0° | 119.9° |
| C8 | C7 | C17 | C18 | 57.0° | 180.0° |
| C8 | C7 | C17 | C19 | 179.2° | 60.0° |
| C8 | C7 | N1 | H9 | 115.9° | 25.1° |
| C8 | C7 | C17 | H17 | 61.1° | 60.0° |
| C7 | C8 | C9 | H10 | 7.3° | 0.0° |
| C7 | C8 | C16 | H16 | 7.9° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C9 | C8 | C16 | C15 | 1.8° | 0.2° |
| C9 | C8 | C7 | C17 | 70.1° | 80.0° |
| C9 | C8 | C7 | H | 171.1° | 160.0° |
| C8 | C9 | C10 | H11 | 179.4° | 179.8° |
| C9 | C8 | C16 | H16 | 178.1° | 179.8° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | N2 | 179.7° | 179.7° |
| C9 | C10 | C11 | C15 | 2.2° | 0.2° |
| C10 | C9 | C8 | C16 | 1.4° | 0.2° |
| C10 | C11 | N2 | C15 | 178.2° | 180.0° |
| C10 | C11 | N2 | C12 | 176.6° | 179.9° |
| C10 | C11 | C15 | S | 177.6° | 180.0° |
| C10 | C11 | C15 | C16 | 1.7° | 0.2° |
| C11 | C10 | C9 | H10 | 179.4° | 180.0° |
| C11 | N2 | C12 | N3 | 178.7° | 180.0° |
| C11 | N2 | C12 | S | 1.8° | 0.1° |
| N2 | C11 | C15 | S | 0.7° | 0.0° |
| N2 | C11 | C15 | C16 | 179.9° | 179.8° |
| N2 | C11 | C10 | H11 | 0.3° | 0.0° |
| N2 | C12 | N3 | S | 176.8° | 179.9° |
| N2 | C12 | N3 | C13 | 170.8° | 0.1° |
| N2 | C12 | S | C15 | 1.2° | 0.0° |
| C12 | N2 | C11 | C15 | 1.6° | 0.1° |
| N2 | C12 | N3 | H12 | 9.3° | 180.0° |
| C12 | N3 | C13 | H12 | 180.0° | 179.9° |
| C12 | N3 | C13 | C14 | 149.8° | 180.0° |
| C12 | N3 | C13 | O1 | 26.7° | 0.1° |
| N3 | C12 | S | C15 | 178.1° | 179.9° |
| N3 | C13 | C14 | O1 | 176.5° | 179.9° |
| C13 | N3 | C12 | S | 6.1° | 180.0° |
| N3 | C13 | C14 | H15 | 176.5° | 0.1° |
| N3 | C13 | C14 | H13 | 63.5° | 119.9° |
| N3 | C13 | C14 | H14 | 56.5° | 120.0° |
| C14 | C13 | N3 | H12 | 30.3° | 0.1° |
| C13 | C14 | H15 | H13 | 120.0° | 120.0° |
| C13 | C14 | H15 | H14 | 120.0° | 120.0° |
| C13 | C14 | H13 | H14 | 120.0° | 120.0° |
| O1 | C13 | N3 | H12 | 153.3° | 180.0° |
| O1 | C13 | C14 | H15 | 0.0° | 180.0° |
| O1 | C13 | C14 | H13 | 120.0° | 60.0° |
| O1 | C13 | C14 | H14 | 120.0° | 60.1° |
| C12 | S | C15 | C11 | 0.2° | 0.0° |
| C12 | S | C15 | C16 | 179.1° | 179.8° |
| S | C12 | N3 | H12 | 173.9° | 0.1° |
| S | C15 | C11 | C16 | 179.3° | 179.8° |
| S | C15 | C16 | C8 | 179.5° | 179.7° |
| S | C15 | C16 | H16 | 0.5° | 0.3° |
| C11 | C15 | C16 | C8 | 0.3° | 0.0° |
| C15 | C11 | C10 | H11 | 177.8° | 180.0° |
| C11 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C16 | C8 | H16 | 180.0° | 180.0° |
| C16 | C8 | C7 | C17 | 115.8° | 100.2° |
| C16 | C8 | C7 | H | 3.0° | 19.8° |
| C16 | C8 | C9 | H10 | 178.5° | 179.8° |
| C7 | C17 | C18 | C19 | 124.6° | 120.0° |
| C7 | C17 | C18 | H17 | 118.0° | 120.0° |
| C7 | C17 | C19 | H17 | 118.1° | 120.0° |
| C17 | C7 | N1 | H9 | 6.7° | 94.9° |
| C7 | C17 | C19 | H21 | 180.0° | 60.0° |
| C7 | C17 | C19 | H22 | 60.0° | 180.0° |
| C7 | C17 | C19 | H23 | 60.0° | 60.0° |
| C7 | C17 | C18 | H19 | 180.0° | 60.0° |
| C7 | C17 | C18 | H18 | 60.0° | 180.0° |
| C7 | C17 | C18 | H20 | 60.0° | 60.0° |
| C18 | C17 | C19 | H17 | 117.3° | 120.0° |
| C18 | C17 | C7 | H | 62.0° | 60.1° |
| C18 | C17 | C19 | H21 | 55.4° | 60.0° |
| C18 | C17 | C19 | H22 | 64.6° | 60.0° |
| C18 | C17 | C19 | H23 | 175.4° | 180.0° |
| C17 | C18 | H19 | H18 | 120.0° | 120.0° |
| C17 | C18 | H19 | H20 | 120.0° | 120.1° |
| C17 | C18 | H18 | H20 | 120.0° | 120.0° |
| C19 | C17 | C7 | H | 61.8° | 60.0° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H23 | 120.0° | 120.0° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C17 | C18 | H19 | 55.4° | 180.0° |
| C19 | C17 | C18 | H18 | 175.4° | 60.0° |
| C19 | C17 | C18 | H20 | 64.6° | 60.0° |
| C6 | N4 | C20 | N5 | 0.1° | 0.1° |
| N4 | C6 | C5 | C21 | 0.5° | 0.1° |
| N4 | C6 | N1 | H9 | 112.7° | 179.7° |
| C6 | N4 | C20 | H24 | 179.9° | 180.0° |
| N4 | C20 | N5 | H24 | 180.0° | 179.9° |
| N4 | C20 | N5 | C21 | 0.4° | 0.1° |
| C20 | N5 | C21 | C5 | 0.4° | 0.1° |
| C20 | N5 | C21 | N6 | 179.5° | 180.0° |
| N5 | C21 | C5 | N6 | 179.9° | 179.9° |
| N5 | C21 | N6 | C3 | 179.4° | 179.7° |
| C21 | N5 | C20 | H24 | 179.6° | 180.0° |
| N5 | C21 | N6 | H1 | 0.6° | 0.0° |
| C5 | C21 | N6 | C3 | 0.7° | 0.2° |
| C21 | C5 | C4 | H8 | 179.6° | 180.0° |
| C5 | C21 | N6 | H1 | 179.3° | 180.0° |
| C21 | N6 | C3 | H1 | 180.0° | 179.7° |
| N6 | C3 | C4 | H8 | 179.2° | 179.8° |
| H9 | N1 | C7 | H | 125.1° | 145.0° |
| H | C7 | C17 | H17 | 179.9° | 179.9° |
| H11 | C10 | C9 | H10 | 0.6° | 0.3° |
| H17 | C17 | C19 | H21 | 61.9° | 180.0° |
| H17 | C17 | C19 | H22 | 178.1° | 60.0° |
| H17 | C17 | C19 | H23 | 58.1° | 60.0° |
| H17 | C17 | C18 | H19 | 62.0° | 60.0° |
| H17 | C17 | C18 | H18 | 58.0° | 60.0° |
| H17 | C17 | C18 | H20 | 178.0° | 180.0° |
| H15 | C14 | H13 | H14 | 120.0° | 120.0° |
| H21 | C19 | H22 | H23 | 120.0° | 119.9° |
| H19 | C18 | H18 | H20 | 120.0° | 120.0° |
| H7 | N | C1 | H6 | 142.1° | 120.0° |
| H7 | N | C1 | H5 | 22.6° | 120.0° |
| H6 | C1 | C | H3 | 59.7° | 180.0° |
| H6 | C1 | C | H2 | 60.3° | 60.1° |
| H6 | C1 | C | H4 | 179.7° | 60.0° |
| H5 | C1 | C | H3 | 59.7° | 60.0° |
| H5 | C1 | C | H2 | 179.8° | 179.9° |
| H5 | C1 | C | H4 | 60.3° | 59.9° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
