A1A4N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C29 | C28 | sing | 1.51Å | 1.51Å | |
| O5 | C4 | doub | 1.22Å | 1.24Å | |
| F22 | C21 | sing | 1.35Å | 1.35Å | |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C20 | C21 | doub | 1.37Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | N6 | sing | 1.35Å | 1.38Å | |
| C17 | C19 | sing | 1.47Å | 1.47Å | |
| C17 | N16 | sing | 1.35Å | 1.36Å | |
| C2 | N3 | sing | 1.46Å | 1.46Å | |
| C19 | C13 | doub | 1.42Å | 1.43Å | Aromatic |
| C11 | N6 | sing | 1.40Å | 1.39Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.37Å | 1.38Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | N16 | sing | 1.40Å | 1.40Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.40Å | |
| N16 | N15 | sing | 1.40Å | 1.39Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.47Å | |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C14 | doub | 1.30Å | 1.30Å | |
| C8 | N7 | doub | 1.29Å | 1.28Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C14 | C30 | sing | 1.51Å | 1.51Å | |
| O10 | C9 | sing | 1.43Å | 1.41Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C27 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.09Å | 1.10Å | |
| C31 | H11 | sing | 1.09Å | 1.10Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C32 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O10 | H18 | sing | 0.97Å | 0.95Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C28 | C27 | 117.9° | 120.0° |
| C29 | C28 | C23 | 122.9° | 120.1° |
| C28 | C29 | H22 | 109.5° | 109.5° |
| C28 | C29 | H23 | 109.5° | 109.4° |
| C28 | C29 | H24 | 109.4° | 109.5° |
| O5 | C4 | N3 | 127.5° | 126.3° |
| O5 | C4 | N6 | 126.4° | 126.4° |
| F22 | C21 | C20 | 119.1° | 119.7° |
| F22 | C21 | C11 | 119.4° | 119.7° |
| O18 | C17 | C19 | 120.9° | 120.6° |
| O18 | C17 | N16 | 121.9° | 120.6° |
| C21 | C20 | C19 | 120.0° | 119.8° |
| C20 | C21 | C11 | 121.5° | 120.7° |
| C21 | C20 | H19 | 120.0° | 120.1° |
| C20 | C19 | C17 | 121.0° | 121.9° |
| C20 | C19 | C13 | 119.6° | 119.9° |
| C19 | C20 | H19 | 120.0° | 120.1° |
| C21 | C11 | N6 | 122.3° | 119.7° |
| C21 | C11 | C12 | 119.8° | 120.6° |
| C28 | C27 | C26 | 120.0° | 120.1° |
| C27 | C28 | C23 | 119.2° | 119.9° |
| C28 | C27 | H8 | 120.0° | 120.0° |
| C27 | C26 | C25 | 120.8° | 120.1° |
| C26 | C27 | H8 | 120.0° | 120.0° |
| C27 | C26 | H21 | 119.6° | 119.9° |
| C28 | C23 | N16 | 120.2° | 120.0° |
| C28 | C23 | C24 | 121.2° | 119.8° |
| C1 | C2 | N3 | 109.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.5° |
| N3 | C4 | N6 | 106.1° | 107.3° |
| C4 | N3 | C2 | 126.0° | 125.8° |
| C4 | N3 | C8 | 108.1° | 108.4° |
| C4 | N6 | C11 | 130.8° | 126.3° |
| C4 | N6 | N7 | 107.8° | 107.3° |
| C19 | C17 | N16 | 117.2° | 118.8° |
| C17 | C19 | C13 | 119.2° | 118.2° |
| C17 | N16 | C23 | 124.4° | 119.1° |
| C17 | N16 | N15 | 121.8° | 121.8° |
| C2 | N3 | C8 | 125.9° | 125.8° |
| N3 | C2 | H4 | 109.4° | 109.5° |
| N3 | C2 | H5 | 109.4° | 109.5° |
| C19 | C13 | C12 | 119.1° | 119.6° |
| C19 | C13 | C14 | 118.4° | 118.6° |
| N6 | C11 | C12 | 117.9° | 119.7° |
| C11 | N6 | N7 | 121.4° | 126.3° |
| C11 | C12 | C13 | 120.0° | 119.4° |
| C11 | C12 | H6 | 120.0° | 120.3° |
| N3 | C8 | N7 | 110.5° | 108.8° |
| N3 | C8 | C9 | 126.8° | 125.6° |
| C26 | C25 | C24 | 120.3° | 120.1° |
| C26 | C25 | H20 | 119.8° | 119.9° |
| C25 | C26 | H21 | 119.6° | 119.9° |
| N16 | C23 | C24 | 118.6° | 120.1° |
| C23 | N16 | N15 | 113.7° | 119.1° |
| C23 | C24 | C25 | 118.6° | 119.9° |
| C23 | C24 | H7 | 120.7° | 120.0° |
| N6 | N7 | C8 | 107.4° | 108.1° |
| N16 | N15 | C14 | 124.6° | 122.6° |
| C12 | C13 | C14 | 122.4° | 121.8° |
| C13 | C12 | H6 | 120.0° | 120.3° |
| C13 | C14 | N15 | 118.3° | 120.0° |
| C13 | C14 | C30 | 121.7° | 120.0° |
| C25 | C24 | H7 | 120.7° | 120.1° |
| C24 | C25 | H20 | 119.9° | 120.0° |
| N15 | C14 | C30 | 119.7° | 120.0° |
| N7 | C8 | C9 | 122.6° | 125.6° |
| C8 | C9 | O10 | 111.1° | 109.5° |
| C8 | C9 | H16 | 109.1° | 109.5° |
| C8 | C9 | H17 | 109.0° | 109.4° |
| C14 | C30 | C31 | 112.0° | 109.5° |
| C14 | C30 | C32 | 106.6° | 109.5° |
| C14 | C30 | H9 | 108.9° | 109.5° |
| O10 | C9 | H16 | 109.0° | 109.5° |
| O10 | C9 | H17 | 109.0° | 109.5° |
| C9 | O10 | H18 | 109.5° | 114.0° |
| C31 | C30 | C32 | 112.0° | 109.5° |
| C31 | C30 | H9 | 108.7° | 109.5° |
| C30 | C31 | H10 | 109.5° | 109.5° |
| C30 | C31 | H11 | 109.5° | 109.5° |
| C30 | C31 | H12 | 109.5° | 109.5° |
| C32 | C30 | H9 | 108.6° | 109.5° |
| C30 | C32 | H13 | 109.5° | 109.5° |
| C30 | C32 | H14 | 109.5° | 109.5° |
| C30 | C32 | H15 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H10 | C31 | H11 | 109.5° | 109.5° |
| H10 | C31 | H12 | 109.4° | 109.5° |
| H11 | C31 | H12 | 109.5° | 109.4° |
| H13 | C32 | H14 | 109.4° | 109.5° |
| H13 | C32 | H15 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H22 | C29 | H23 | 109.5° | 109.5° |
| H22 | C29 | H24 | 109.5° | 109.5° |
| H23 | C29 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C28 | C27 | C23 | 179.9° | 179.4° |
| C29 | C28 | C27 | C26 | 179.1° | 180.0° |
| C29 | C28 | C23 | N16 | 2.1° | 0.3° |
| C29 | C28 | C23 | C24 | 179.5° | 180.0° |
| C29 | C28 | C27 | H8 | 0.9° | 0.6° |
| C28 | C29 | H22 | H23 | 120.0° | 119.9° |
| C28 | C29 | H22 | H24 | 120.0° | 120.0° |
| C28 | C29 | H23 | H24 | 120.0° | 120.0° |
| O5 | C4 | N3 | N6 | 178.7° | 179.7° |
| O5 | C4 | N3 | C2 | 1.4° | 0.3° |
| O5 | C4 | N6 | C11 | 0.4° | 0.3° |
| O5 | C4 | N3 | C8 | 177.7° | 179.7° |
| O5 | C4 | N6 | N7 | 177.9° | 179.7° |
| F22 | C21 | C20 | C11 | 179.7° | 179.9° |
| F22 | C21 | C20 | C19 | 177.4° | 180.0° |
| F22 | C21 | C11 | N6 | 1.8° | 0.1° |
| F22 | C21 | C11 | C12 | 179.1° | 179.7° |
| F22 | C21 | C20 | H19 | 2.6° | 0.1° |
| O18 | C17 | C19 | C20 | 7.8° | 0.0° |
| O18 | C17 | C19 | N16 | 177.8° | 180.0° |
| O18 | C17 | C19 | C13 | 176.4° | 180.0° |
| O18 | C17 | N16 | C23 | 0.6° | 0.0° |
| O18 | C17 | N16 | N15 | 177.7° | 180.0° |
| C21 | C20 | C19 | H19 | 180.0° | 179.9° |
| C21 | C20 | C19 | C17 | 179.0° | 179.7° |
| C21 | C20 | C19 | C13 | 3.3° | 0.3° |
| C20 | C21 | C11 | N6 | 178.4° | 180.0° |
| C20 | C21 | C11 | C12 | 1.2° | 0.2° |
| C19 | C20 | C21 | C11 | 2.9° | 0.1° |
| C20 | C19 | C17 | C13 | 175.8° | 180.0° |
| C20 | C19 | C17 | N16 | 170.0° | 180.0° |
| C20 | C19 | C13 | C12 | 2.0° | 0.3° |
| C20 | C19 | C13 | C14 | 174.5° | 180.0° |
| C21 | C11 | N6 | C4 | 50.1° | 95.2° |
| C21 | C11 | N6 | C12 | 177.3° | 179.8° |
| C21 | C11 | N6 | N7 | 132.7° | 84.8° |
| C21 | C11 | C12 | C13 | 0.1° | 0.3° |
| C21 | C11 | C12 | H6 | 179.9° | 179.8° |
| C11 | C21 | C20 | H19 | 177.1° | 180.0° |
| C28 | C27 | C26 | H8 | 180.0° | 179.4° |
| C28 | C27 | C26 | C25 | 0.1° | 0.4° |
| C27 | C28 | C23 | N16 | 177.9° | 179.8° |
| C27 | C28 | C23 | C24 | 0.6° | 0.5° |
| C28 | C27 | C26 | H21 | 179.9° | 180.0° |
| C27 | C28 | C29 | H22 | 90.0° | 90.0° |
| C27 | C28 | C29 | H23 | 150.0° | 150.1° |
| C27 | C28 | C29 | H24 | 30.0° | 30.1° |
| C26 | C27 | C28 | C23 | 1.0° | 0.6° |
| C27 | C26 | C25 | H21 | 180.0° | 179.6° |
| C27 | C26 | C25 | C24 | 1.1° | 0.1° |
| C27 | C26 | C25 | H20 | 178.9° | 180.0° |
| C28 | C23 | N16 | C17 | 63.1° | 124.7° |
| C28 | C23 | N16 | C24 | 177.5° | 179.7° |
| C28 | C23 | N16 | N15 | 118.5° | 55.3° |
| C28 | C23 | C24 | C25 | 0.7° | 0.3° |
| C28 | C23 | C24 | H7 | 179.3° | 179.7° |
| C23 | C28 | C27 | H8 | 179.1° | 180.0° |
| C23 | C28 | C29 | H22 | 89.9° | 89.5° |
| C23 | C28 | C29 | H23 | 30.1° | 30.5° |
| C23 | C28 | C29 | H24 | 150.0° | 150.5° |
| C1 | C2 | N3 | C4 | 91.9° | 90.0° |
| C1 | C2 | N3 | H4 | 120.1° | 120.0° |
| C1 | C2 | N3 | H5 | 120.1° | 120.0° |
| C1 | C2 | N3 | C8 | 89.1° | 90.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.9° | 120.0° |
| C4 | N3 | C2 | C8 | 178.9° | 180.0° |
| N3 | C4 | N6 | C11 | 178.3° | 180.0° |
| N3 | C4 | N6 | N7 | 0.8° | 0.0° |
| C4 | N3 | C8 | N7 | 0.9° | 0.1° |
| C4 | N3 | C8 | C9 | 177.4° | 180.0° |
| C4 | N3 | C2 | H4 | 28.1° | 30.0° |
| C4 | N3 | C2 | H5 | 148.0° | 150.0° |
| N6 | C4 | N3 | C2 | 179.9° | 180.0° |
| C4 | N6 | C11 | N7 | 177.2° | 180.0° |
| C4 | N6 | C11 | C12 | 132.6° | 85.0° |
| N6 | C4 | N3 | C8 | 1.0° | 0.1° |
| C4 | N6 | N7 | C8 | 0.3° | 0.0° |
| C19 | C17 | N16 | C23 | 177.2° | 179.9° |
| C19 | C17 | N16 | N15 | 4.5° | 0.0° |
| C17 | C19 | C13 | C12 | 177.9° | 179.7° |
| C17 | C19 | C13 | C14 | 1.4° | 0.0° |
| C17 | C19 | C20 | H19 | 0.9° | 0.2° |
| N16 | C17 | C19 | C13 | 5.8° | 0.0° |
| C17 | N16 | C23 | N15 | 178.4° | 180.0° |
| C17 | N16 | C23 | C24 | 119.4° | 55.0° |
| C17 | N16 | N15 | C14 | 1.8° | 0.0° |
| C2 | N3 | C8 | N7 | 179.9° | 180.0° |
| C2 | N3 | C8 | C9 | 1.7° | 0.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 180.0° |
| N3 | C2 | H4 | H5 | 119.8° | 120.0° |
| C19 | C13 | C12 | C11 | 0.4° | 0.0° |
| C19 | C13 | C12 | C14 | 176.4° | 179.7° |
| C19 | C13 | C14 | N15 | 4.6° | 0.0° |
| C19 | C13 | C14 | C30 | 178.7° | 180.0° |
| C19 | C13 | C12 | H6 | 179.6° | 180.0° |
| C13 | C19 | C20 | H19 | 176.7° | 179.8° |
| N6 | C11 | C12 | C13 | 177.3° | 180.0° |
| C11 | N6 | N7 | C8 | 178.1° | 180.0° |
| N6 | C11 | C12 | H6 | 2.7° | 0.0° |
| C12 | C11 | N6 | N7 | 44.6° | 95.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 176.0° | 179.7° |
| N3 | C8 | N7 | N6 | 0.3° | 0.0° |
| N3 | C8 | N7 | C9 | 178.3° | 179.9° |
| N3 | C8 | C9 | O10 | 66.9° | 180.0° |
| C8 | N3 | C2 | H4 | 150.8° | 150.0° |
| C8 | N3 | C2 | H5 | 30.9° | 30.0° |
| N3 | C8 | C9 | H16 | 172.9° | 59.9° |
| N3 | C8 | C9 | H17 | 53.4° | 60.0° |
| C26 | C25 | C24 | C23 | 1.5° | 0.0° |
| C26 | C25 | C24 | H20 | 180.0° | 179.9° |
| C26 | C25 | C24 | H7 | 178.5° | 179.9° |
| C25 | C26 | C27 | H8 | 179.9° | 179.8° |
| N16 | C23 | C24 | C25 | 176.7° | 180.0° |
| C23 | N16 | N15 | C14 | 176.7° | 180.0° |
| N16 | C23 | C24 | H7 | 3.3° | 0.0° |
| C24 | C23 | N16 | N15 | 59.0° | 125.0° |
| C23 | C24 | C25 | H7 | 180.0° | 179.9° |
| C23 | C24 | C25 | H20 | 178.5° | 180.0° |
| N6 | N7 | C8 | C9 | 178.0° | 180.0° |
| N16 | N15 | C14 | C13 | 6.4° | 0.0° |
| N16 | N15 | C14 | C30 | 179.4° | 179.9° |
| C12 | C13 | C14 | N15 | 171.8° | 179.7° |
| C12 | C13 | C14 | C30 | 2.3° | 0.2° |
| C13 | C14 | N15 | C30 | 174.2° | 179.9° |
| C13 | C14 | C30 | C31 | 155.5° | 175.0° |
| C13 | C14 | C30 | C32 | 81.6° | 65.0° |
| C14 | C13 | C12 | H6 | 4.0° | 0.2° |
| C13 | C14 | C30 | H9 | 35.3° | 55.1° |
| C24 | C25 | C26 | H21 | 178.9° | 179.7° |
| N15 | C14 | C30 | C31 | 18.4° | 5.0° |
| N15 | C14 | C30 | C32 | 104.4° | 115.0° |
| N15 | C14 | C30 | H9 | 138.6° | 125.0° |
| N7 | C8 | C9 | O10 | 115.1° | 0.1° |
| N7 | C8 | C9 | H16 | 5.2° | 120.0° |
| N7 | C8 | C9 | H17 | 124.7° | 120.1° |
| C8 | C9 | O10 | H16 | 120.3° | 120.0° |
| C8 | C9 | O10 | H17 | 120.2° | 120.0° |
| C8 | C9 | H16 | H17 | 119.2° | 119.9° |
| C8 | C9 | O10 | H18 | 180.0° | 180.0° |
| C14 | C30 | C31 | C32 | 119.7° | 120.0° |
| C14 | C30 | C31 | H9 | 120.3° | 120.0° |
| C14 | C30 | C32 | H9 | 117.1° | 120.0° |
| C14 | C30 | C31 | H10 | 180.0° | 180.0° |
| C14 | C30 | C31 | H11 | 60.0° | 60.0° |
| C14 | C30 | C31 | H12 | 60.0° | 60.0° |
| C14 | C30 | C32 | H13 | 180.0° | 60.0° |
| C14 | C30 | C32 | H14 | 60.0° | 60.0° |
| C14 | C30 | C32 | H15 | 60.0° | 180.0° |
| O10 | C9 | H16 | H17 | 119.2° | 120.0° |
| C31 | C30 | C32 | H9 | 120.0° | 120.0° |
| C30 | C31 | H10 | H11 | 120.0° | 120.0° |
| C30 | C31 | H10 | H12 | 120.0° | 120.0° |
| C30 | C31 | H11 | H12 | 120.0° | 120.0° |
| C31 | C30 | C32 | H13 | 57.2° | 60.0° |
| C31 | C30 | C32 | H14 | 177.2° | 180.0° |
| C31 | C30 | C32 | H15 | 62.8° | 60.0° |
| C32 | C30 | C31 | H10 | 60.3° | 60.0° |
| C32 | C30 | C31 | H11 | 59.7° | 180.0° |
| C32 | C30 | C31 | H12 | 179.7° | 60.0° |
| C30 | C32 | H13 | H14 | 120.0° | 120.0° |
| C30 | C32 | H13 | H15 | 120.0° | 120.0° |
| C30 | C32 | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 60.0° | 180.0° |
| H2 | C1 | C2 | H4 | 60.1° | 180.0° |
| H2 | C1 | C2 | H5 | 180.0° | 60.0° |
| H3 | C1 | C2 | H4 | 179.9° | 60.0° |
| H3 | C1 | C2 | H5 | 60.0° | 60.0° |
| H7 | C24 | C25 | H20 | 1.5° | 0.1° |
| H8 | C27 | C26 | H21 | 0.1° | 0.6° |
| H9 | C30 | C31 | H10 | 59.6° | 60.0° |
| H9 | C30 | C31 | H11 | 179.7° | 60.0° |
| H9 | C30 | C31 | H12 | 60.3° | 180.0° |
| H9 | C30 | C32 | H13 | 62.8° | 180.0° |
| H9 | C30 | C32 | H14 | 57.1° | 60.0° |
| H9 | C30 | C32 | H15 | 177.1° | 60.0° |
| H10 | C31 | H11 | H12 | 120.0° | 120.0° |
| H13 | C32 | H14 | H15 | 120.0° | 120.0° |
| H16 | C9 | O10 | H18 | 59.8° | 60.0° |
| H17 | C9 | O10 | H18 | 59.8° | 60.0° |
| H20 | C25 | C26 | H21 | 1.1° | 0.4° |
| H22 | C29 | H23 | H24 | 120.0° | 120.0° |
