A1C3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C01 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C01 | C02 | sing | 1.41Å | 1.42Å | Aromatic |
| O07 | C05 | sing | 1.36Å | 1.40Å | |
| O07 | C08 | sing | 1.43Å | 1.41Å | |
| C05 | C04 | doub | 1.37Å | 1.41Å | Aromatic |
| C17 | C02 | doub | 1.40Å | 1.43Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.42Å | 1.36Å | Aromatic |
| BR1 | C16 | sing | 1.89Å | 1.94Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C03 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | O13 | sing | 1.43Å | 1.41Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.55Å | |
| F25 | C19 | sing | 1.40Å | 1.37Å | |
| C19 | F24 | sing | 1.40Å | 1.38Å | |
| C19 | P20 | sing | 1.82Å | 1.87Å | |
| O23 | P20 | doub | 1.48Å | 1.51Å | |
| P20 | O22 | sing | 1.61Å | 1.52Å | |
| P20 | O21 | sing | 1.61Å | 1.51Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| O13 | H15 | sing | 0.97Å | 0.95Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| O21 | H17 | sing | 0.97Å | 0.95Å | |
| O22 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C06 | C05 | 119.5° | 120.9° |
| C06 | C01 | C02 | 119.9° | 119.8° |
| C06 | C01 | H2 | 120.0° | 120.2° |
| C01 | C06 | H4 | 120.3° | 119.5° |
| C06 | C05 | O07 | 116.5° | 119.6° |
| C06 | C05 | C04 | 120.5° | 120.9° |
| C05 | C06 | H4 | 120.3° | 119.6° |
| C01 | C02 | C17 | 119.9° | 121.3° |
| C01 | C02 | C03 | 120.8° | 119.4° |
| C02 | C01 | H2 | 120.1° | 120.1° |
| C05 | O07 | C08 | 118.2° | 117.0° |
| O07 | C05 | C04 | 122.5° | 119.6° |
| O07 | C08 | C09 | 108.9° | 109.5° |
| O07 | C08 | H5 | 109.6° | 109.5° |
| O07 | C08 | H6 | 109.6° | 109.5° |
| C05 | C04 | C03 | 119.3° | 119.7° |
| C05 | C04 | H3 | 120.4° | 120.2° |
| C02 | C17 | C16 | 120.7° | 119.7° |
| C17 | C02 | C03 | 119.3° | 119.3° |
| C02 | C17 | H1 | 119.6° | 120.2° |
| C17 | C16 | BR1 | 115.4° | 119.5° |
| C17 | C16 | C15 | 120.5° | 121.0° |
| C16 | C17 | H1 | 119.7° | 120.2° |
| C02 | C03 | C04 | 119.9° | 119.4° |
| C02 | C03 | C14 | 119.8° | 119.4° |
| BR1 | C16 | C15 | 124.1° | 119.5° |
| C08 | C09 | C10 | 113.8° | 109.5° |
| C09 | C08 | H5 | 109.6° | 109.5° |
| C09 | C08 | H6 | 109.6° | 109.5° |
| C08 | C09 | H7 | 108.4° | 109.5° |
| C08 | C09 | H8 | 108.4° | 109.5° |
| C09 | C10 | C11 | 108.7° | 109.5° |
| C09 | C10 | O13 | 111.2° | 109.5° |
| C09 | C10 | C12 | 110.8° | 109.5° |
| C10 | C09 | H7 | 108.4° | 109.5° |
| C10 | C09 | H8 | 108.4° | 109.4° |
| C16 | C15 | C14 | 117.4° | 121.0° |
| C16 | C15 | C19 | 125.2° | 119.5° |
| C04 | C03 | C14 | 120.3° | 121.2° |
| C03 | C04 | H3 | 120.3° | 120.1° |
| C03 | C14 | C15 | 121.9° | 119.7° |
| C03 | C14 | H16 | 119.1° | 120.2° |
| C11 | C10 | O13 | 109.0° | 109.4° |
| C11 | C10 | C12 | 108.5° | 109.4° |
| C10 | C11 | H9 | 109.5° | 109.4° |
| C10 | C11 | H10 | 109.4° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.5° |
| O13 | C10 | C12 | 108.6° | 109.5° |
| C10 | O13 | H15 | 109.5° | 114.0° |
| C10 | C12 | H12 | 109.5° | 109.5° |
| C10 | C12 | H13 | 109.5° | 109.4° |
| C10 | C12 | H14 | 109.5° | 109.5° |
| C14 | C15 | C19 | 116.9° | 119.5° |
| C15 | C14 | H16 | 119.1° | 120.1° |
| C15 | C19 | F25 | 111.3° | 109.5° |
| C15 | C19 | F24 | 108.5° | 109.5° |
| C15 | C19 | P20 | 115.2° | 109.4° |
| F25 | C19 | F24 | 108.7° | 109.5° |
| F25 | C19 | P20 | 106.4° | 109.5° |
| F24 | C19 | P20 | 106.5° | 109.4° |
| C19 | P20 | O23 | 107.8° | 109.5° |
| C19 | P20 | O22 | 107.1° | 109.5° |
| C19 | P20 | O21 | 105.8° | 109.5° |
| O23 | P20 | O22 | 113.8° | 109.5° |
| O23 | P20 | O21 | 111.1° | 109.5° |
| O22 | P20 | O21 | 110.8° | 109.4° |
| P20 | O22 | H18 | 109.5° | 114.0° |
| P20 | O21 | H17 | 109.5° | 114.0° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.4° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C06 | C05 | H4 | 180.0° | 179.4° |
| C06 | C01 | C02 | H2 | 180.0° | 179.8° |
| C01 | C06 | C05 | O07 | 177.7° | 179.8° |
| C01 | C06 | C05 | C04 | 5.3° | 0.3° |
| C06 | C01 | C02 | C17 | 178.9° | 179.7° |
| C06 | C01 | C02 | C03 | 1.7° | 0.5° |
| C05 | C06 | C01 | C02 | 2.0° | 0.5° |
| C06 | C05 | O07 | C04 | 172.1° | 179.9° |
| C06 | C05 | O07 | C08 | 179.7° | 0.0° |
| C06 | C05 | C04 | C03 | 5.0° | 0.0° |
| C05 | C06 | C01 | H2 | 178.0° | 179.7° |
| C06 | C05 | C04 | H3 | 175.0° | 179.9° |
| C01 | C02 | C17 | C03 | 179.4° | 179.8° |
| C01 | C02 | C17 | C16 | 178.8° | 180.0° |
| C01 | C02 | C03 | C04 | 2.0° | 0.2° |
| C01 | C02 | C03 | C14 | 179.5° | 180.0° |
| C01 | C02 | C17 | H1 | 1.1° | 0.2° |
| C02 | C01 | C06 | H4 | 178.0° | 179.9° |
| C05 | O07 | C08 | C09 | 175.9° | 180.0° |
| O07 | C05 | C04 | C03 | 176.9° | 180.0° |
| O07 | C05 | C04 | H3 | 3.1° | 0.0° |
| O07 | C05 | C06 | H4 | 2.4° | 0.4° |
| C05 | O07 | C08 | H5 | 64.2° | 60.0° |
| C05 | O07 | C08 | H6 | 56.0° | 60.0° |
| C08 | O07 | C05 | C04 | 8.2° | 180.0° |
| O07 | C08 | C09 | H5 | 119.9° | 120.0° |
| O07 | C08 | C09 | H6 | 119.9° | 120.0° |
| O07 | C08 | C09 | C10 | 169.5° | 180.0° |
| O07 | C08 | H5 | H6 | 120.2° | 120.0° |
| O07 | C08 | C09 | H7 | 48.9° | 60.0° |
| O07 | C08 | C09 | H8 | 69.8° | 60.0° |
| C05 | C04 | C03 | C02 | 1.4° | 0.0° |
| C05 | C04 | C03 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | C14 | 176.1° | 179.8° |
| C04 | C05 | C06 | H4 | 174.7° | 179.7° |
| C02 | C17 | C16 | H1 | 180.0° | 179.8° |
| C02 | C17 | C16 | BR1 | 176.2° | 180.0° |
| C02 | C17 | C16 | C15 | 5.2° | 0.0° |
| C17 | C02 | C03 | C04 | 178.6° | 180.0° |
| C17 | C02 | C03 | C14 | 1.2° | 0.2° |
| C17 | C02 | C01 | H2 | 1.1° | 0.1° |
| C16 | C17 | C02 | C03 | 1.8° | 0.2° |
| C17 | C16 | BR1 | C15 | 178.5° | 179.9° |
| C17 | C16 | C15 | C14 | 7.8° | 0.3° |
| C17 | C16 | C15 | C19 | 178.9° | 180.0° |
| C02 | C03 | C04 | C14 | 177.5° | 179.8° |
| C02 | C03 | C14 | C15 | 4.1° | 0.1° |
| C03 | C02 | C17 | H1 | 178.3° | 180.0° |
| C03 | C02 | C01 | H2 | 178.3° | 179.7° |
| C02 | C03 | C04 | H3 | 178.6° | 180.0° |
| C02 | C03 | C14 | H16 | 175.9° | 180.0° |
| BR1 | C16 | C15 | C14 | 173.8° | 179.8° |
| BR1 | C16 | C15 | C19 | 2.6° | 0.1° |
| BR1 | C16 | C17 | H1 | 3.8° | 0.2° |
| C08 | C09 | C10 | H7 | 120.7° | 120.0° |
| C08 | C09 | C10 | H8 | 120.6° | 120.0° |
| C08 | C09 | C10 | C11 | 171.0° | 175.0° |
| C08 | C09 | C10 | O13 | 50.9° | 65.0° |
| C08 | C09 | C10 | C12 | 69.9° | 55.0° |
| C09 | C08 | H5 | H6 | 120.2° | 120.0° |
| C08 | C09 | H7 | H8 | 118.1° | 120.0° |
| C09 | C10 | C11 | O13 | 121.4° | 120.0° |
| C09 | C10 | C11 | C12 | 120.5° | 120.0° |
| C09 | C10 | O13 | C12 | 122.2° | 120.0° |
| C10 | C09 | C08 | H5 | 70.5° | 60.0° |
| C10 | C09 | C08 | H6 | 49.6° | 60.0° |
| C10 | C09 | H7 | H8 | 118.0° | 120.0° |
| C09 | C10 | C11 | H9 | 180.0° | 60.0° |
| C09 | C10 | C11 | H10 | 60.0° | 60.0° |
| C09 | C10 | C11 | H11 | 60.0° | 180.0° |
| C09 | C10 | C12 | H12 | 180.0° | 180.0° |
| C09 | C10 | C12 | H13 | 60.0° | 60.0° |
| C09 | C10 | C12 | H14 | 60.0° | 60.0° |
| C09 | C10 | O13 | H15 | 180.0° | 60.0° |
| C16 | C15 | C14 | C03 | 7.3° | 0.3° |
| C16 | C15 | C14 | C19 | 171.9° | 179.7° |
| C16 | C15 | C19 | F25 | 31.7° | 58.3° |
| C16 | C15 | C19 | F24 | 151.3° | 61.7° |
| C16 | C15 | C19 | P20 | 89.6° | 178.4° |
| C15 | C16 | C17 | H1 | 174.8° | 179.7° |
| C16 | C15 | C14 | H16 | 172.7° | 179.7° |
| C04 | C03 | C14 | C15 | 178.4° | 179.7° |
| C04 | C03 | C14 | H16 | 1.6° | 0.2° |
| C03 | C14 | C15 | H16 | 180.0° | 180.0° |
| C03 | C14 | C15 | C19 | 179.2° | 180.0° |
| C14 | C03 | C04 | H3 | 3.9° | 0.2° |
| C11 | C10 | O13 | C12 | 118.0° | 119.9° |
| C11 | C10 | C09 | H7 | 68.4° | 55.0° |
| C11 | C10 | C09 | H8 | 50.3° | 65.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.1° |
| C11 | C10 | C12 | H12 | 60.8° | 60.0° |
| C11 | C10 | C12 | H13 | 179.2° | 60.0° |
| C11 | C10 | C12 | H14 | 59.2° | 180.0° |
| C11 | C10 | O13 | H15 | 60.2° | 60.1° |
| O13 | C10 | C09 | H7 | 171.6° | 175.0° |
| O13 | C10 | C09 | H8 | 69.7° | 55.0° |
| O13 | C10 | C11 | H9 | 58.6° | 60.0° |
| O13 | C10 | C11 | H10 | 178.6° | 180.0° |
| O13 | C10 | C11 | H11 | 61.4° | 60.0° |
| O13 | C10 | C12 | H12 | 57.6° | 60.0° |
| O13 | C10 | C12 | H13 | 62.4° | 180.0° |
| O13 | C10 | C12 | H14 | 177.6° | 60.1° |
| C12 | C10 | C09 | H7 | 50.7° | 65.0° |
| C12 | C10 | C09 | H8 | 169.4° | 175.0° |
| C12 | C10 | C11 | H9 | 59.5° | 180.0° |
| C12 | C10 | C11 | H10 | 60.5° | 60.0° |
| C12 | C10 | C11 | H11 | 179.5° | 60.0° |
| C10 | C12 | H12 | H13 | 120.0° | 120.0° |
| C10 | C12 | H12 | H14 | 120.0° | 120.0° |
| C10 | C12 | H13 | H14 | 120.0° | 120.0° |
| C12 | C10 | O13 | H15 | 57.8° | 180.0° |
| C14 | C15 | C19 | F25 | 139.5° | 121.3° |
| C14 | C15 | C19 | F24 | 20.0° | 118.6° |
| C14 | C15 | C19 | P20 | 99.2° | 1.3° |
| C15 | C19 | F25 | F24 | 119.4° | 120.0° |
| C15 | C19 | F25 | P20 | 126.2° | 120.0° |
| C15 | C19 | F24 | P20 | 124.5° | 119.9° |
| C15 | C19 | P20 | O23 | 59.8° | 174.6° |
| C15 | C19 | P20 | O22 | 63.1° | 65.4° |
| C15 | C19 | P20 | O21 | 178.6° | 54.5° |
| C19 | C15 | C14 | H16 | 0.8° | 0.0° |
| F25 | C19 | F24 | P20 | 114.3° | 120.0° |
| F25 | C19 | P20 | O23 | 64.1° | 54.5° |
| F25 | C19 | P20 | O22 | 173.0° | 174.5° |
| F25 | C19 | P20 | O21 | 54.8° | 65.5° |
| F24 | C19 | P20 | O23 | 180.0° | 65.5° |
| F24 | C19 | P20 | O22 | 57.2° | 54.5° |
| F24 | C19 | P20 | O21 | 61.1° | 174.5° |
| C19 | P20 | O23 | O22 | 118.6° | 120.0° |
| C19 | P20 | O23 | O21 | 115.4° | 120.0° |
| C19 | P20 | O22 | O21 | 114.9° | 120.0° |
| C19 | P20 | O21 | H17 | 116.7° | 180.0° |
| C19 | P20 | O22 | H18 | 119.0° | 53.9° |
| O23 | P20 | O22 | O21 | 126.1° | 120.0° |
| O23 | P20 | O21 | H17 | 0.0° | 60.0° |
| O23 | P20 | O22 | H18 | 0.0° | 173.9° |
| O22 | P20 | O21 | H17 | 127.6° | 60.0° |
| O21 | P20 | O22 | H18 | 126.0° | 66.1° |
| H2 | C01 | C06 | H4 | 2.0° | 0.3° |
| H5 | C08 | C09 | H7 | 168.8° | 60.0° |
| H5 | C08 | C09 | H8 | 50.1° | 180.0° |
| H6 | C08 | C09 | H7 | 71.0° | 180.0° |
| H6 | C08 | C09 | H8 | 170.3° | 60.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
