A1A4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C32 | C30 | sing | 1.53Å | 1.53Å | |
| F35 | C33 | sing | 1.40Å | 1.36Å | |
| F36 | C33 | sing | 1.40Å | 1.34Å | |
| C33 | C30 | sing | 1.53Å | 1.52Å | |
| C33 | F34 | sing | 1.40Å | 1.35Å | |
| C30 | C14 | sing | 1.51Å | 1.51Å | |
| C9 | O10 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C14 | N15 | doub | 1.30Å | 1.29Å | |
| C14 | C13 | sing | 1.46Å | 1.46Å | |
| N7 | C8 | doub | 1.29Å | 1.29Å | |
| N7 | N6 | sing | 1.40Å | 1.39Å | |
| C8 | N3 | sing | 1.37Å | 1.38Å | |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | N16 | sing | 1.39Å | 1.37Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
| N16 | C23 | sing | 1.40Å | 1.40Å | |
| N16 | C17 | sing | 1.35Å | 1.37Å | |
| N6 | C11 | sing | 1.40Å | 1.39Å | |
| N6 | C4 | sing | 1.35Å | 1.39Å | |
| C23 | C28 | doub | 1.39Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.46Å | 1.46Å | |
| N3 | C4 | sing | 1.35Å | 1.36Å | |
| C11 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.47Å | 1.45Å | |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C17 | O18 | doub | 1.22Å | 1.21Å | |
| C4 | O5 | doub | 1.22Å | 1.24Å | |
| C28 | C27 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.35Å | |
| 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 | |
| C32 | H10 | sing | 1.09Å | 1.10Å | |
| C32 | H11 | sing | 1.09Å | 1.10Å | |
| C32 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | C30 | C33 | 112.7° | 109.5° |
| C32 | C30 | C14 | 109.0° | 109.5° |
| C32 | C30 | H9 | 107.4° | 109.5° |
| C30 | C32 | H10 | 109.5° | 109.4° |
| C30 | C32 | H11 | 109.5° | 109.5° |
| C30 | C32 | H12 | 109.5° | 109.5° |
| F35 | C33 | F36 | 108.4° | 109.5° |
| F35 | C33 | C30 | 108.7° | 109.5° |
| F35 | C33 | F34 | 105.3° | 109.5° |
| F36 | C33 | C30 | 113.3° | 109.4° |
| F36 | C33 | F34 | 107.2° | 109.5° |
| C30 | C33 | F34 | 113.6° | 109.5° |
| C33 | C30 | C14 | 112.2° | 109.5° |
| C33 | C30 | H9 | 107.6° | 109.4° |
| C30 | C14 | N15 | 119.1° | 120.0° |
| C30 | C14 | C13 | 121.4° | 120.0° |
| C14 | C30 | H9 | 107.6° | 109.5° |
| O10 | C9 | C8 | 112.8° | 109.5° |
| O10 | C9 | H13 | 108.6° | 109.5° |
| O10 | C9 | H14 | 108.7° | 109.4° |
| C9 | O10 | H15 | 109.5° | 114.0° |
| C9 | C8 | N7 | 122.8° | 125.6° |
| C9 | C8 | N3 | 126.2° | 125.6° |
| C8 | C9 | H13 | 108.6° | 109.5° |
| C8 | C9 | H14 | 108.6° | 109.4° |
| N15 | C14 | C13 | 119.3° | 119.9° |
| C14 | N15 | N16 | 123.9° | 122.7° |
| C14 | C13 | C12 | 122.0° | 121.7° |
| C14 | C13 | C19 | 118.3° | 118.6° |
| C8 | N7 | N6 | 106.9° | 108.2° |
| N7 | C8 | N3 | 111.0° | 108.8° |
| N7 | N6 | C11 | 121.2° | 126.4° |
| N7 | N6 | C4 | 108.8° | 107.3° |
| C8 | N3 | C2 | 126.7° | 125.9° |
| C8 | N3 | C4 | 108.1° | 108.3° |
| C25 | C24 | C23 | 118.5° | 119.9° |
| C24 | C25 | C26 | 120.1° | 120.1° |
| C25 | C24 | H7 | 120.8° | 120.0° |
| C24 | C25 | H17 | 119.9° | 119.9° |
| C24 | C23 | N16 | 119.2° | 120.1° |
| C24 | C23 | C28 | 121.3° | 119.8° |
| C23 | C24 | H7 | 120.7° | 120.1° |
| N15 | N16 | C23 | 113.6° | 119.1° |
| N15 | N16 | C17 | 121.8° | 121.8° |
| C25 | C26 | C27 | 120.4° | 120.2° |
| C26 | C25 | H17 | 120.0° | 120.0° |
| C25 | C26 | H18 | 119.8° | 119.9° |
| C13 | C12 | C11 | 119.5° | 119.5° |
| C12 | C13 | C19 | 119.6° | 119.7° |
| C13 | C12 | H6 | 120.3° | 120.2° |
| C12 | C11 | N6 | 117.7° | 119.7° |
| C12 | C11 | C21 | 119.8° | 120.6° |
| C11 | C12 | H6 | 120.2° | 120.3° |
| C13 | C19 | C17 | 119.2° | 118.2° |
| C13 | C19 | C20 | 119.4° | 120.0° |
| C23 | N16 | C17 | 124.6° | 119.1° |
| N16 | C23 | C28 | 119.4° | 120.1° |
| N16 | C17 | C19 | 117.4° | 118.8° |
| N16 | C17 | O18 | 121.5° | 120.6° |
| C11 | N6 | C4 | 129.9° | 126.3° |
| N6 | C11 | C21 | 122.4° | 119.7° |
| N6 | C4 | N3 | 105.1° | 107.4° |
| N6 | C4 | O5 | 127.6° | 126.3° |
| C23 | C28 | C27 | 119.3° | 120.0° |
| C23 | C28 | C29 | 123.1° | 120.0° |
| C26 | C27 | C28 | 120.4° | 120.1° |
| C26 | C27 | H8 | 119.8° | 119.9° |
| C27 | C26 | H18 | 119.8° | 119.9° |
| C2 | N3 | C4 | 125.2° | 125.8° |
| N3 | C2 | C1 | 110.8° | 109.5° |
| N3 | C2 | H4 | 109.1° | 109.5° |
| N3 | C2 | H5 | 109.2° | 109.5° |
| N3 | C4 | O5 | 127.3° | 126.3° |
| C11 | C21 | C20 | 122.0° | 120.6° |
| C11 | C21 | F22 | 119.4° | 119.7° |
| C17 | C19 | C20 | 121.2° | 121.8° |
| C19 | C17 | O18 | 121.1° | 120.6° |
| C19 | C20 | C21 | 119.5° | 119.6° |
| C19 | C20 | H16 | 120.2° | 120.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| C1 | C2 | H5 | 109.1° | 109.4° |
| C27 | C28 | C29 | 117.7° | 120.0° |
| C28 | C27 | H8 | 119.8° | 120.0° |
| C28 | C29 | H19 | 109.5° | 109.5° |
| C28 | C29 | H20 | 109.5° | 109.5° |
| C28 | C29 | H21 | 109.4° | 109.5° |
| C20 | C21 | F22 | 118.5° | 119.7° |
| C21 | C20 | H16 | 120.3° | 120.2° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H10 | C32 | H11 | 109.5° | 109.5° |
| H10 | C32 | H12 | 109.4° | 109.5° |
| H11 | C32 | H12 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H19 | C29 | H20 | 109.4° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | C30 | C33 | F35 | 69.1° | 59.5° |
| C32 | C30 | C33 | F36 | 51.4° | 60.4° |
| C32 | C30 | C33 | C14 | 123.5° | 120.0° |
| C32 | C30 | C33 | H9 | 118.3° | 120.0° |
| C32 | C30 | C33 | F34 | 174.0° | 179.5° |
| C32 | C30 | C14 | H9 | 116.2° | 120.0° |
| C32 | C30 | C14 | N15 | 97.1° | 114.0° |
| C32 | C30 | C14 | C13 | 87.8° | 66.0° |
| C30 | C32 | H10 | H11 | 120.0° | 120.0° |
| C30 | C32 | H10 | H12 | 120.0° | 120.0° |
| C30 | C32 | H11 | H12 | 120.0° | 120.0° |
| F35 | C33 | F36 | C30 | 120.7° | 120.0° |
| F35 | C33 | F36 | F34 | 113.2° | 120.0° |
| F35 | C33 | C30 | F34 | 116.9° | 120.0° |
| F35 | C33 | C30 | C14 | 167.4° | 179.6° |
| F35 | C33 | C30 | H9 | 49.2° | 60.4° |
| F36 | C33 | C30 | F34 | 122.6° | 120.0° |
| F36 | C33 | C30 | C14 | 72.1° | 59.6° |
| F36 | C33 | C30 | H9 | 169.7° | 179.6° |
| C33 | C30 | C14 | H9 | 118.2° | 120.0° |
| C33 | C30 | C14 | N15 | 28.5° | 6.0° |
| C33 | C30 | C14 | C13 | 146.6° | 174.0° |
| C33 | C30 | C32 | H10 | 180.0° | 60.0° |
| C33 | C30 | C32 | H11 | 60.0° | 60.0° |
| C33 | C30 | C32 | H12 | 60.0° | 180.0° |
| F34 | C33 | C30 | C14 | 50.5° | 60.4° |
| F34 | C33 | C30 | H9 | 67.7° | 59.6° |
| C30 | C14 | N15 | C13 | 175.2° | 180.0° |
| C30 | C14 | N15 | N16 | 178.3° | 180.0° |
| C30 | C14 | C13 | C12 | 1.3° | 0.0° |
| C30 | C14 | C13 | C19 | 177.8° | 180.0° |
| C14 | C30 | C32 | H10 | 54.7° | 60.0° |
| C14 | C30 | C32 | H11 | 65.3° | 179.9° |
| C14 | C30 | C32 | H12 | 174.7° | 60.0° |
| O10 | C9 | C8 | H13 | 120.5° | 120.1° |
| O10 | C9 | C8 | H14 | 120.5° | 120.0° |
| O10 | C9 | C8 | N7 | 117.1° | 0.3° |
| O10 | C9 | C8 | N3 | 64.2° | 180.0° |
| O10 | C9 | H13 | H14 | 118.5° | 120.0° |
| C9 | C8 | N7 | N3 | 178.9° | 179.7° |
| C9 | C8 | N7 | N6 | 178.7° | 179.7° |
| C9 | C8 | N3 | C2 | 1.8° | 0.1° |
| C9 | C8 | N3 | C4 | 178.2° | 179.9° |
| C8 | C9 | H13 | H14 | 118.5° | 119.9° |
| C8 | C9 | O10 | H15 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 173.8° | 180.0° |
| N15 | C14 | C13 | C19 | 2.7° | 0.0° |
| C14 | N15 | N16 | C23 | 178.8° | 180.0° |
| C14 | N15 | N16 | C17 | 0.0° | 0.1° |
| N15 | C14 | C30 | H9 | 146.7° | 126.0° |
| C13 | C14 | N15 | N16 | 3.1° | 0.0° |
| C14 | C13 | C12 | C19 | 176.5° | 179.9° |
| C14 | C13 | C12 | C11 | 176.5° | 180.0° |
| C14 | C13 | C19 | C17 | 0.6° | 0.0° |
| C14 | C13 | C19 | C20 | 173.9° | 180.0° |
| C14 | C13 | C12 | H6 | 3.5° | 0.1° |
| C13 | C14 | C30 | H9 | 28.4° | 54.0° |
| C8 | N7 | N6 | C11 | 177.6° | 179.8° |
| C8 | N7 | N6 | C4 | 0.3° | 0.2° |
| N7 | C8 | N3 | C2 | 179.4° | 179.9° |
| N7 | C8 | N3 | C4 | 0.7° | 0.2° |
| N7 | C8 | C9 | H13 | 122.4° | 119.8° |
| N7 | C8 | C9 | H14 | 3.4° | 120.2° |
| N6 | N7 | C8 | N3 | 0.2° | 0.0° |
| N7 | N6 | C11 | C12 | 43.6° | 94.8° |
| N7 | N6 | C11 | C4 | 176.7° | 179.9° |
| N7 | N6 | C4 | N3 | 0.7° | 0.3° |
| N7 | N6 | C11 | C21 | 133.3° | 85.0° |
| N7 | N6 | C4 | O5 | 177.2° | 180.0° |
| C8 | N3 | C4 | N6 | 0.8° | 0.3° |
| C8 | N3 | C2 | C4 | 180.0° | 179.9° |
| C8 | N3 | C2 | C1 | 88.1° | 90.1° |
| C8 | N3 | C4 | O5 | 177.0° | 180.0° |
| C8 | N3 | C2 | H4 | 32.1° | 29.9° |
| C8 | N3 | C2 | H5 | 151.7° | 150.0° |
| N3 | C8 | C9 | H13 | 56.3° | 59.9° |
| N3 | C8 | C9 | H14 | 175.3° | 60.1° |
| C25 | C24 | C23 | H7 | 180.0° | 180.0° |
| C24 | C25 | C26 | H17 | 180.0° | 179.9° |
| C25 | C24 | C23 | N16 | 176.1° | 179.7° |
| C25 | C24 | C23 | C28 | 0.1° | 0.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.1° |
| C24 | C25 | C26 | H18 | 179.7° | 180.0° |
| C24 | C23 | N16 | N15 | 60.5° | 124.7° |
| C23 | C24 | C25 | C26 | 0.3° | 0.1° |
| C24 | C23 | N16 | C28 | 176.3° | 179.7° |
| C24 | C23 | N16 | C17 | 118.3° | 55.4° |
| C24 | C23 | C28 | C27 | 0.7° | 0.0° |
| C24 | C23 | C28 | C29 | 179.4° | 180.0° |
| C23 | C24 | C25 | H17 | 179.7° | 180.0° |
| N15 | N16 | C23 | C17 | 178.8° | 179.9° |
| N15 | N16 | C23 | C28 | 115.8° | 55.0° |
| N15 | N16 | C17 | C19 | 3.3° | 0.1° |
| N15 | N16 | C17 | O18 | 177.6° | 180.0° |
| C25 | C26 | C27 | H18 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 1.1° | 0.0° |
| C26 | C25 | C24 | H7 | 179.7° | 179.9° |
| C25 | C26 | C27 | H8 | 178.8° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N6 | 176.3° | 179.7° |
| C13 | C12 | C11 | C21 | 0.6° | 0.1° |
| C12 | C13 | C19 | C17 | 177.2° | 179.9° |
| C12 | C13 | C19 | C20 | 2.7° | 0.1° |
| C11 | C12 | C13 | C19 | 0.0° | 0.0° |
| C12 | C11 | N6 | C21 | 176.9° | 179.8° |
| C12 | C11 | N6 | C4 | 133.0° | 85.3° |
| C12 | C11 | C21 | C20 | 1.6° | 0.1° |
| C12 | C11 | C21 | F22 | 179.8° | 180.0° |
| C13 | C19 | C17 | N16 | 3.4° | 0.1° |
| C13 | C19 | C17 | C20 | 174.3° | 180.0° |
| C13 | C19 | C17 | O18 | 177.4° | 180.0° |
| C13 | C19 | C20 | C21 | 4.9° | 0.1° |
| C19 | C13 | C12 | H6 | 179.9° | 180.0° |
| C13 | C19 | C20 | H16 | 175.1° | 180.0° |
| C23 | N16 | C17 | C19 | 178.0° | 180.0° |
| C23 | N16 | C17 | O18 | 1.1° | 0.1° |
| N16 | C23 | C28 | C27 | 176.9° | 179.7° |
| N16 | C23 | C28 | C29 | 3.2° | 0.3° |
| N16 | C23 | C24 | H7 | 3.9° | 0.3° |
| C17 | N16 | C23 | C28 | 65.4° | 124.9° |
| N16 | C17 | C19 | O18 | 179.1° | 179.9° |
| N16 | C17 | C19 | C20 | 170.9° | 179.9° |
| C11 | N6 | C4 | N3 | 177.7° | 179.7° |
| C11 | N6 | C4 | O5 | 0.2° | 0.0° |
| N6 | C11 | C21 | C20 | 178.5° | 179.7° |
| N6 | C11 | C21 | F22 | 3.4° | 0.2° |
| N6 | C11 | C12 | H6 | 3.7° | 0.3° |
| N6 | C4 | N3 | C2 | 179.2° | 179.7° |
| N6 | C4 | N3 | O5 | 177.8° | 179.7° |
| C4 | N6 | C11 | C21 | 50.1° | 94.9° |
| C23 | C28 | C27 | C26 | 1.3° | 0.0° |
| C23 | C28 | C27 | C29 | 179.9° | 180.0° |
| C28 | C23 | C24 | H7 | 179.9° | 180.0° |
| C23 | C28 | C27 | H8 | 178.7° | 180.0° |
| C23 | C28 | C29 | H19 | 90.1° | 90.0° |
| C23 | C28 | C29 | H20 | 150.0° | 150.0° |
| C23 | C28 | C29 | H21 | 30.0° | 30.1° |
| C26 | C27 | C28 | H8 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 178.8° | 180.0° |
| C27 | C26 | C25 | H17 | 179.7° | 180.0° |
| N3 | C2 | C1 | H4 | 120.2° | 120.0° |
| N3 | C2 | C1 | H5 | 120.2° | 120.0° |
| C2 | N3 | C4 | O5 | 2.9° | 0.0° |
| N3 | C2 | C1 | H1 | 180.0° | 60.0° |
| N3 | C2 | C1 | H2 | 60.0° | 179.9° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.4° | 120.1° |
| C4 | N3 | C2 | C1 | 91.9° | 90.0° |
| C4 | N3 | C2 | H4 | 147.9° | 150.0° |
| C4 | N3 | C2 | H5 | 28.3° | 30.0° |
| C11 | C21 | C20 | C19 | 4.4° | 0.1° |
| C11 | C21 | C20 | F22 | 178.2° | 179.9° |
| C21 | C11 | C12 | H6 | 179.3° | 180.0° |
| C11 | C21 | C20 | H16 | 175.6° | 180.0° |
| C17 | C19 | C20 | C21 | 179.2° | 179.9° |
| C17 | C19 | C20 | H16 | 0.8° | 0.0° |
| C20 | C19 | C17 | O18 | 8.2° | 0.1° |
| C19 | C20 | C21 | H16 | 180.0° | 179.9° |
| C19 | C20 | C21 | F22 | 177.4° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 119.4° | 119.9° |
| C28 | C27 | C26 | H18 | 178.9° | 180.0° |
| C27 | C28 | C29 | H19 | 90.0° | 90.0° |
| C27 | C28 | C29 | H20 | 30.0° | 30.1° |
| C27 | C28 | C29 | H21 | 149.9° | 150.0° |
| C29 | C28 | C27 | H8 | 1.2° | 0.0° |
| C28 | C29 | H19 | H20 | 120.0° | 120.0° |
| C28 | C29 | H19 | H21 | 120.0° | 120.0° |
| C28 | C29 | H20 | H21 | 120.0° | 119.9° |
| F22 | C21 | C20 | H16 | 2.6° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.8° | 180.0° |
| H1 | C1 | C2 | H5 | 59.8° | 60.0° |
| H2 | C1 | C2 | H4 | 179.8° | 59.9° |
| H2 | C1 | C2 | H5 | 60.2° | 60.0° |
| H3 | C1 | C2 | H4 | 60.2° | 60.0° |
| H3 | C1 | C2 | H5 | 179.8° | 180.0° |
| H7 | C24 | C25 | H17 | 0.3° | 0.0° |
| H8 | C27 | C26 | H18 | 1.2° | 0.1° |
| H9 | C30 | C32 | H10 | 61.6° | 180.0° |
| H9 | C30 | C32 | H11 | 178.4° | 60.0° |
| H9 | C30 | C32 | H12 | 58.3° | 60.0° |
| H10 | C32 | H11 | H12 | 120.0° | 120.1° |
| H13 | C9 | O10 | H15 | 59.5° | 59.9° |
| H14 | C9 | O10 | H15 | 59.5° | 60.1° |
| H17 | C25 | C26 | H18 | 0.3° | 0.1° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
