A1CA7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C23 | sing | 1.40Å | 1.40Å | |
| F24 | C23 | sing | 1.40Å | 1.40Å | |
| F26 | C23 | sing | 1.40Å | 1.39Å | |
| C23 | O22 | sing | 1.43Å | 1.43Å | |
| O22 | C19 | sing | 1.36Å | 1.36Å | |
| C20 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N14 | sing | 1.40Å | 1.39Å | |
| N12 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.32Å | Aromatic |
| N14 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| N14 | N15 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.33Å | |
| N15 | C7 | doub | 1.30Å | 1.30Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.47Å | |
| C9 | C27 | sing | 1.51Å | 1.51Å | |
| N5 | C3 | sing | 1.35Å | 1.35Å | |
| N5 | C6 | sing | 1.46Å | 1.47Å | |
| C3 | O4 | doub | 1.21Å | 1.22Å | |
| O30 | C27 | sing | 1.43Å | 1.42Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | O29 | sing | 1.43Å | 1.42Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| O29 | H18 | sing | 0.97Å | 0.95Å | |
| O30 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C23 | F24 | 105.7° | 109.5° |
| F25 | C23 | F26 | 111.6° | 109.5° |
| F25 | C23 | O22 | 111.3° | 109.5° |
| F24 | C23 | F26 | 110.8° | 109.4° |
| F24 | C23 | O22 | 109.2° | 109.5° |
| F26 | C23 | O22 | 108.3° | 109.5° |
| C23 | O22 | C19 | 118.8° | 117.0° |
| O22 | C19 | C20 | 118.2° | 120.0° |
| O22 | C19 | C18 | 122.6° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.0° |
| C20 | C19 | C18 | 119.2° | 120.0° |
| C19 | C20 | H5 | 119.8° | 120.0° |
| C20 | C21 | C16 | 120.7° | 119.9° |
| C21 | C20 | H5 | 119.8° | 120.0° |
| C20 | C21 | H6 | 119.7° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C19 | C18 | H13 | 119.7° | 120.0° |
| C21 | C16 | C17 | 119.2° | 120.0° |
| C21 | C16 | N14 | 119.1° | 120.0° |
| C16 | C21 | H6 | 119.6° | 120.0° |
| C18 | C17 | C16 | 119.7° | 119.9° |
| C18 | C17 | H4 | 120.1° | 120.0° |
| C17 | C18 | H13 | 119.7° | 119.9° |
| C17 | C16 | N14 | 121.6° | 120.0° |
| C16 | C17 | H4 | 120.1° | 120.0° |
| C16 | N14 | C13 | 127.2° | 125.5° |
| C16 | N14 | N15 | 123.9° | 125.4° |
| C11 | N12 | C13 | 122.7° | 121.4° |
| N12 | C11 | C10 | 120.6° | 121.7° |
| N12 | C11 | H12 | 119.7° | 119.2° |
| N12 | C13 | N14 | 132.6° | 133.5° |
| N12 | C13 | C8 | 119.9° | 119.9° |
| C13 | N14 | N15 | 108.8° | 109.2° |
| N14 | C13 | C8 | 107.5° | 106.6° |
| N14 | N15 | C7 | 110.3° | 110.1° |
| C11 | C10 | C9 | 119.9° | 119.6° |
| C11 | C10 | H3 | 120.0° | 120.2° |
| C10 | C11 | H12 | 119.7° | 119.2° |
| C13 | C8 | C7 | 105.2° | 106.5° |
| C13 | C8 | C9 | 118.5° | 119.3° |
| C1 | C2 | C3 | 109.1° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C2 | H14 | 109.6° | 109.5° |
| C1 | C2 | H15 | 109.6° | 109.5° |
| N15 | C7 | C8 | 108.2° | 107.7° |
| N15 | C7 | C6 | 123.0° | 126.1° |
| C10 | C9 | C8 | 118.4° | 118.2° |
| C10 | C9 | C27 | 118.5° | 120.9° |
| C9 | C10 | H3 | 120.0° | 120.2° |
| C7 | C8 | C9 | 136.3° | 134.3° |
| C8 | C7 | C6 | 128.8° | 126.1° |
| C8 | C9 | C27 | 123.1° | 120.9° |
| C7 | C6 | N5 | 108.9° | 109.5° |
| C7 | C6 | H1 | 109.6° | 109.4° |
| C7 | C6 | H2 | 109.6° | 109.5° |
| C2 | C3 | N5 | 118.8° | 120.0° |
| C2 | C3 | O4 | 121.3° | 120.0° |
| C3 | C2 | H14 | 109.6° | 109.5° |
| C3 | C2 | H15 | 109.5° | 109.5° |
| C9 | C27 | O30 | 108.8° | 109.5° |
| C9 | C27 | C28 | 107.6° | 109.5° |
| C9 | C27 | H16 | 111.5° | 109.5° |
| C3 | N5 | C6 | 120.2° | 120.0° |
| N5 | C3 | O4 | 120.0° | 119.9° |
| C3 | N5 | H17 | 119.9° | 120.0° |
| N5 | C6 | H1 | 109.6° | 109.5° |
| N5 | C6 | H2 | 109.6° | 109.5° |
| C6 | N5 | H17 | 119.9° | 120.0° |
| O30 | C27 | C28 | 104.3° | 109.4° |
| O30 | C27 | H16 | 112.9° | 109.4° |
| C27 | O30 | H19 | 109.5° | 114.0° |
| C27 | C28 | O29 | 107.7° | 109.5° |
| C27 | C28 | H7 | 109.9° | 109.5° |
| C27 | C28 | H8 | 109.9° | 109.5° |
| C28 | C27 | H16 | 111.3° | 109.5° |
| O29 | C28 | H7 | 109.9° | 109.4° |
| O29 | C28 | H8 | 109.9° | 109.4° |
| C28 | O29 | H18 | 109.5° | 114.0° |
| H1 | C6 | H2 | 109.4° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C23 | F24 | F26 | 121.1° | 120.0° |
| F25 | C23 | F24 | O22 | 119.8° | 120.0° |
| F25 | C23 | F26 | O22 | 122.8° | 120.0° |
| F25 | C23 | O22 | C19 | 165.7° | 60.0° |
| F24 | C23 | F26 | O22 | 119.7° | 120.0° |
| F24 | C23 | O22 | C19 | 78.0° | 60.0° |
| F26 | C23 | O22 | C19 | 42.7° | 180.0° |
| C23 | O22 | C19 | C20 | 46.6° | 180.0° |
| C23 | O22 | C19 | C18 | 131.6° | 0.3° |
| O22 | C19 | C20 | C18 | 178.2° | 179.7° |
| O22 | C19 | C20 | C21 | 178.7° | 180.0° |
| O22 | C19 | C18 | C17 | 178.7° | 179.7° |
| O22 | C19 | C20 | H5 | 1.3° | 0.2° |
| O22 | C19 | C18 | H13 | 1.3° | 0.3° |
| C19 | C20 | C21 | H5 | 180.0° | 179.8° |
| C19 | C20 | C21 | C16 | 2.9° | 0.3° |
| C20 | C19 | C18 | C17 | 3.2° | 0.0° |
| C19 | C20 | C21 | H6 | 177.1° | 180.0° |
| C20 | C19 | C18 | H13 | 176.8° | 179.9° |
| C21 | C20 | C19 | C18 | 3.1° | 0.3° |
| C20 | C21 | C16 | H6 | 180.0° | 179.8° |
| C20 | C21 | C16 | C17 | 2.7° | 0.0° |
| C20 | C21 | C16 | N14 | 179.4° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 3.0° | 0.3° |
| C19 | C18 | C17 | H4 | 177.0° | 180.0° |
| C18 | C19 | C20 | H5 | 176.9° | 180.0° |
| C21 | C16 | C17 | C18 | 2.7° | 0.3° |
| C21 | C16 | C17 | N14 | 176.6° | 180.0° |
| C21 | C16 | N14 | C13 | 14.9° | 145.0° |
| C21 | C16 | N14 | N15 | 161.6° | 34.7° |
| C21 | C16 | C17 | H4 | 177.3° | 180.0° |
| C16 | C21 | C20 | H5 | 177.1° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C18 | C17 | C16 | N14 | 179.4° | 179.8° |
| C17 | C16 | N14 | C13 | 161.7° | 35.0° |
| C17 | C16 | N14 | N15 | 21.7° | 145.3° |
| C17 | C16 | C21 | H6 | 177.3° | 179.8° |
| C16 | C17 | C18 | H13 | 177.0° | 179.7° |
| C16 | N14 | C13 | N12 | 2.7° | 0.0° |
| C16 | N14 | C13 | N15 | 177.0° | 179.8° |
| C16 | N14 | C13 | C8 | 178.3° | 180.0° |
| C16 | N14 | N15 | C7 | 179.2° | 179.8° |
| N14 | C16 | C17 | H4 | 0.6° | 0.1° |
| N14 | C16 | C21 | H6 | 0.6° | 0.2° |
| C11 | N12 | C13 | N14 | 179.8° | 180.0° |
| N12 | C11 | C10 | H12 | 180.0° | 179.9° |
| C11 | N12 | C13 | C8 | 1.0° | 0.0° |
| N12 | C11 | C10 | C9 | 1.1° | 0.0° |
| N12 | C11 | C10 | H3 | 178.9° | 180.0° |
| N12 | C13 | N14 | C8 | 179.0° | 180.0° |
| N12 | C13 | N14 | N15 | 179.7° | 179.8° |
| C13 | N12 | C11 | C10 | 0.2° | 0.1° |
| N12 | C13 | C8 | C7 | 179.3° | 180.0° |
| N12 | C13 | C8 | C9 | 0.4° | 0.0° |
| C13 | N12 | C11 | H12 | 179.8° | 180.0° |
| C13 | N14 | N15 | C7 | 2.1° | 0.4° |
| N14 | C13 | C8 | C7 | 0.2° | 0.0° |
| N14 | C13 | C8 | C9 | 179.5° | 180.0° |
| N15 | N14 | C13 | C8 | 1.3° | 0.2° |
| N14 | N15 | C7 | C8 | 2.0° | 0.4° |
| N14 | N15 | C7 | C6 | 179.2° | 179.9° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 1.6° | 0.0° |
| C11 | C10 | C9 | C27 | 179.4° | 180.0° |
| C13 | C8 | C7 | N15 | 1.1° | 0.3° |
| C13 | C8 | C9 | C10 | 0.9° | 0.0° |
| C13 | C8 | C7 | C9 | 179.6° | 179.9° |
| C13 | C8 | C7 | C6 | 179.8° | 180.0° |
| C13 | C8 | C9 | C27 | 178.6° | 180.0° |
| C1 | C2 | C3 | H14 | 120.0° | 120.0° |
| C1 | C2 | C3 | H15 | 119.9° | 120.0° |
| C1 | C2 | C3 | N5 | 94.9° | 180.0° |
| C1 | C2 | C3 | O4 | 85.5° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | H14 | H15 | 120.2° | 120.0° |
| N15 | C7 | C8 | C6 | 178.7° | 179.7° |
| N15 | C7 | C8 | C9 | 179.3° | 179.8° |
| N15 | C7 | C6 | N5 | 100.6° | 90.3° |
| N15 | C7 | C6 | H1 | 19.3° | 29.6° |
| N15 | C7 | C6 | H2 | 139.5° | 149.6° |
| C10 | C9 | C8 | C7 | 179.5° | 180.0° |
| C10 | C9 | C8 | C27 | 177.7° | 180.0° |
| C10 | C9 | C27 | O30 | 124.8° | 25.0° |
| C10 | C9 | C27 | C28 | 12.3° | 95.0° |
| C9 | C10 | C11 | H12 | 178.8° | 180.0° |
| C10 | C9 | C27 | H16 | 110.0° | 144.9° |
| C7 | C8 | C9 | C27 | 1.8° | 0.1° |
| C8 | C7 | C6 | N5 | 77.9° | 90.1° |
| C8 | C7 | C6 | H1 | 162.1° | 150.0° |
| C8 | C7 | C6 | H2 | 42.0° | 30.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.1° |
| C8 | C9 | C27 | O30 | 52.9° | 155.1° |
| C8 | C9 | C27 | C28 | 165.4° | 85.0° |
| C8 | C9 | C10 | H3 | 178.4° | 179.9° |
| C8 | C9 | C27 | H16 | 72.3° | 35.1° |
| C7 | C6 | N5 | C3 | 138.7° | 180.0° |
| C7 | C6 | N5 | H1 | 119.9° | 120.0° |
| C7 | C6 | N5 | H2 | 119.9° | 120.0° |
| C7 | C6 | H1 | H2 | 120.3° | 120.0° |
| C7 | C6 | N5 | H17 | 41.3° | 0.0° |
| C2 | C3 | N5 | O4 | 179.6° | 180.0° |
| C2 | C3 | N5 | C6 | 179.2° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 60.0° |
| C3 | C2 | C1 | H10 | 60.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | H14 | H15 | 120.2° | 120.0° |
| C2 | C3 | N5 | H17 | 0.8° | 0.0° |
| C9 | C27 | O30 | C28 | 114.7° | 120.0° |
| C9 | C27 | O30 | H16 | 124.4° | 120.0° |
| C9 | C27 | C28 | H16 | 122.4° | 120.1° |
| C9 | C27 | C28 | O29 | 177.0° | 175.0° |
| C27 | C9 | C10 | H3 | 0.6° | 0.1° |
| C9 | C27 | C28 | H7 | 57.3° | 55.1° |
| C9 | C27 | C28 | H8 | 63.3° | 65.0° |
| C9 | C27 | O30 | H19 | 180.0° | 59.9° |
| C3 | N5 | C6 | H17 | 180.0° | 180.0° |
| C3 | N5 | C6 | H1 | 18.7° | 60.0° |
| C3 | N5 | C6 | H2 | 101.4° | 60.0° |
| N5 | C3 | C2 | H14 | 25.0° | 60.0° |
| N5 | C3 | C2 | H15 | 145.1° | 60.0° |
| C6 | N5 | C3 | O4 | 0.3° | 0.0° |
| N5 | C6 | H1 | H2 | 120.3° | 120.0° |
| O4 | C3 | C2 | H14 | 154.6° | 120.0° |
| O4 | C3 | C2 | H15 | 34.5° | 120.0° |
| O4 | C3 | N5 | H17 | 179.6° | 180.0° |
| O30 | C27 | C28 | H16 | 122.1° | 119.9° |
| O30 | C27 | C28 | O29 | 67.5° | 65.0° |
| O30 | C27 | C28 | H7 | 172.8° | 175.1° |
| O30 | C27 | C28 | H8 | 52.2° | 55.0° |
| C27 | C28 | O29 | H7 | 119.7° | 120.0° |
| C27 | C28 | O29 | H8 | 119.7° | 120.0° |
| C27 | C28 | H7 | H8 | 120.8° | 120.0° |
| C27 | C28 | O29 | H18 | 180.0° | 180.0° |
| C28 | C27 | O30 | H19 | 65.4° | 60.1° |
| O29 | C28 | H7 | H8 | 120.8° | 120.0° |
| O29 | C28 | C27 | H16 | 54.6° | 55.0° |
| H1 | C6 | N5 | H17 | 161.2° | 120.0° |
| H2 | C6 | N5 | H17 | 78.6° | 120.0° |
| H3 | C10 | C11 | H12 | 1.1° | 0.1° |
| H4 | C17 | C18 | H13 | 3.0° | 0.0° |
| H5 | C20 | C21 | H6 | 2.9° | 0.2° |
| H7 | C28 | C27 | H16 | 65.1° | 65.0° |
| H7 | C28 | O29 | H18 | 60.3° | 60.0° |
| H8 | C28 | C27 | H16 | 174.3° | 174.9° |
| H8 | C28 | O29 | H18 | 60.3° | 60.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H9 | C1 | C2 | H14 | 60.1° | 60.0° |
| H9 | C1 | C2 | H15 | 60.1° | 180.0° |
| H10 | C1 | C2 | H14 | 59.9° | 180.0° |
| H10 | C1 | C2 | H15 | 179.9° | 60.0° |
| H11 | C1 | C2 | H14 | 179.9° | 60.0° |
| H11 | C1 | C2 | H15 | 59.9° | 60.0° |
| H16 | C27 | O30 | H19 | 55.6° | 180.0° |
