A1CPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O07 | C06 | sing | 1.43Å | 1.40Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| O03 | C04 | sing | 1.45Å | 1.40Å | |
| O03 | C02 | sing | 1.35Å | 1.40Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C08 | sing | 1.47Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.18Å | |
| C10 | C19 | sing | 1.41Å | 1.37Å | Aromatic |
| C08 | N20 | sing | 1.38Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| F16 | C14 | sing | 1.40Å | 1.36Å | |
| C19 | N20 | sing | 1.37Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C14 | F17 | sing | 1.40Å | 1.36Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N20 | H11 | sing | 0.97Å | 1.00Å | |
| O07 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O07 | C06 | C05 | 108.0° | 109.5° |
| O07 | C06 | H5 | 109.9° | 109.5° |
| O07 | C06 | H6 | 109.9° | 109.4° |
| C06 | O07 | H12 | 109.5° | 114.1° |
| C06 | C05 | C04 | 111.9° | 109.5° |
| C06 | C05 | H3 | 108.9° | 109.5° |
| C06 | C05 | H4 | 108.9° | 109.5° |
| C05 | C06 | H5 | 109.9° | 109.5° |
| C05 | C06 | H6 | 109.9° | 109.5° |
| C04 | O03 | C02 | 112.1° | 117.1° |
| O03 | C04 | C05 | 109.1° | 109.5° |
| O03 | C04 | H1 | 109.6° | 109.5° |
| O03 | C04 | H2 | 109.6° | 109.4° |
| O03 | C02 | C08 | 121.2° | 120.1° |
| O03 | C02 | O01 | 119.7° | 120.0° |
| C05 | C04 | H1 | 109.6° | 109.5° |
| C05 | C04 | H2 | 109.6° | 109.5° |
| C04 | C05 | H3 | 108.9° | 109.4° |
| C04 | C05 | H4 | 108.9° | 109.4° |
| C10 | C09 | C08 | 106.0° | 107.7° |
| C09 | C10 | C11 | 133.6° | 133.4° |
| C09 | C10 | C19 | 106.3° | 107.0° |
| C10 | C09 | H7 | 127.0° | 126.2° |
| C09 | C08 | C02 | 126.4° | 125.5° |
| C09 | C08 | N20 | 108.9° | 109.1° |
| C08 | C09 | H7 | 127.0° | 126.1° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C11 | C10 | C19 | 120.1° | 119.6° |
| C10 | C11 | H8 | 120.1° | 120.1° |
| C11 | C12 | C13 | 119.7° | 120.6° |
| C12 | C11 | H8 | 120.0° | 120.1° |
| C11 | C12 | H9 | 120.1° | 119.7° |
| C08 | C02 | O01 | 119.2° | 120.0° |
| C02 | C08 | N20 | 124.7° | 125.4° |
| C10 | C19 | N20 | 108.8° | 107.4° |
| C10 | C19 | C18 | 120.3° | 119.4° |
| C08 | N20 | C19 | 110.0° | 108.8° |
| C08 | N20 | H11 | 125.0° | 125.6° |
| C12 | C13 | C18 | 120.9° | 120.7° |
| C12 | C13 | C14 | 118.8° | 119.7° |
| C13 | C12 | H9 | 120.2° | 119.7° |
| F16 | C14 | C13 | 109.7° | 109.5° |
| F16 | C14 | F15 | 109.4° | 109.5° |
| F16 | C14 | F17 | 109.6° | 109.4° |
| N20 | C19 | C18 | 130.9° | 133.2° |
| C19 | N20 | H11 | 125.0° | 125.6° |
| C19 | C18 | C13 | 119.1° | 119.8° |
| C19 | C18 | H10 | 120.4° | 120.1° |
| C18 | C13 | C14 | 120.3° | 119.7° |
| C13 | C18 | H10 | 120.4° | 120.1° |
| C13 | C14 | F15 | 111.0° | 109.5° |
| C13 | C14 | F17 | 108.4° | 109.5° |
| F15 | C14 | F17 | 108.7° | 109.5° |
| H1 | C04 | H2 | 109.5° | 109.4° |
| H3 | C05 | H4 | 109.4° | 109.5° |
| H5 | C06 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O07 | C06 | C05 | H5 | 119.8° | 120.0° |
| O07 | C06 | C05 | H6 | 119.8° | 119.9° |
| O07 | C06 | C05 | C04 | 78.3° | 180.0° |
| O07 | C06 | C05 | H3 | 161.3° | 60.0° |
| O07 | C06 | C05 | H4 | 42.0° | 60.1° |
| O07 | C06 | H5 | H6 | 120.7° | 119.9° |
| C06 | C05 | C04 | O03 | 90.9° | 180.0° |
| C06 | C05 | C04 | H3 | 120.4° | 120.1° |
| C06 | C05 | C04 | H4 | 120.4° | 120.0° |
| C06 | C05 | C04 | H1 | 149.2° | 60.0° |
| C06 | C05 | C04 | H2 | 29.0° | 60.0° |
| C06 | C05 | H3 | H4 | 118.9° | 120.1° |
| C05 | C06 | H5 | H6 | 120.7° | 120.0° |
| C05 | C06 | O07 | H12 | 180.0° | 180.0° |
| O03 | C04 | C05 | H1 | 119.9° | 120.1° |
| O03 | C04 | C05 | H2 | 119.9° | 120.0° |
| C04 | O03 | C02 | C08 | 163.8° | 180.0° |
| C04 | O03 | C02 | O01 | 15.6° | 0.1° |
| O03 | C04 | H1 | H2 | 120.2° | 120.0° |
| O03 | C04 | C05 | H3 | 148.7° | 60.0° |
| O03 | C04 | C05 | H4 | 29.5° | 60.0° |
| C02 | O03 | C04 | C05 | 124.2° | 180.0° |
| O03 | C02 | C08 | C09 | 7.7° | 180.0° |
| O03 | C02 | C08 | O01 | 179.4° | 179.9° |
| O03 | C02 | C08 | N20 | 172.8° | 0.1° |
| C02 | O03 | C04 | H1 | 4.3° | 59.9° |
| C02 | O03 | C04 | H2 | 115.8° | 60.0° |
| C05 | C04 | H1 | H2 | 120.2° | 120.0° |
| C04 | C05 | H3 | H4 | 118.9° | 119.9° |
| C04 | C05 | C06 | H5 | 41.5° | 60.0° |
| C04 | C05 | C06 | H6 | 161.9° | 60.1° |
| C10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C09 | C10 | C11 | C19 | 179.8° | 179.7° |
| C09 | C10 | C11 | C12 | 179.8° | 179.7° |
| C10 | C09 | C08 | C02 | 179.8° | 180.0° |
| C10 | C09 | C08 | N20 | 0.2° | 0.0° |
| C09 | C10 | C19 | N20 | 0.2° | 0.0° |
| C09 | C10 | C19 | C18 | 179.8° | 180.0° |
| C09 | C10 | C11 | H8 | 0.2° | 0.3° |
| C08 | C09 | C10 | C11 | 179.9° | 179.7° |
| C09 | C08 | C02 | N20 | 179.5° | 180.0° |
| C09 | C08 | C02 | O01 | 171.7° | 0.1° |
| C08 | C09 | C10 | C19 | 0.3° | 0.0° |
| C09 | C08 | N20 | C19 | 0.0° | 0.0° |
| C09 | C08 | N20 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C19 | N20 | 179.9° | 179.8° |
| C11 | C10 | C19 | C18 | 0.1° | 0.2° |
| C11 | C10 | C09 | H7 | 0.1° | 0.3° |
| C10 | C11 | C12 | H9 | 179.7° | 179.9° |
| C12 | C11 | C10 | C19 | 0.1° | 0.0° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C18 | 0.6° | 0.2° |
| C11 | C12 | C13 | C14 | 179.6° | 179.8° |
| C02 | C08 | N20 | C19 | 179.7° | 180.0° |
| C02 | C08 | C09 | H7 | 0.2° | 0.0° |
| C02 | C08 | N20 | H11 | 0.4° | 0.1° |
| O01 | C02 | C08 | N20 | 7.8° | 180.0° |
| C10 | C19 | N20 | C08 | 0.1° | 0.0° |
| C10 | C19 | N20 | C18 | 180.0° | 180.0° |
| C10 | C19 | C18 | C13 | 0.3° | 0.5° |
| C19 | C10 | C09 | H7 | 179.7° | 180.0° |
| C19 | C10 | C11 | H8 | 179.9° | 180.0° |
| C10 | C19 | C18 | H10 | 179.7° | 179.6° |
| C10 | C19 | N20 | H11 | 179.8° | 180.0° |
| C08 | N20 | C19 | H11 | 180.0° | 180.0° |
| C08 | N20 | C19 | C18 | 179.9° | 180.0° |
| N20 | C08 | C09 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | F16 | 59.4° | 30.5° |
| C12 | C13 | C18 | C19 | 0.6° | 0.5° |
| C12 | C13 | C18 | C14 | 179.0° | 179.5° |
| C12 | C13 | C14 | F15 | 179.6° | 89.5° |
| C12 | C13 | C14 | F17 | 60.3° | 150.5° |
| C13 | C12 | C11 | H8 | 179.7° | 180.0° |
| C12 | C13 | C18 | H10 | 179.4° | 179.6° |
| F16 | C14 | C13 | C18 | 121.5° | 150.0° |
| F16 | C14 | C13 | F15 | 121.0° | 120.0° |
| F16 | C14 | C13 | F17 | 119.7° | 120.0° |
| F16 | C14 | F15 | F17 | 119.7° | 120.0° |
| N20 | C19 | C18 | C13 | 179.6° | 179.5° |
| N20 | C19 | C18 | H10 | 0.4° | 0.4° |
| C19 | C18 | C13 | H10 | 180.0° | 180.0° |
| C19 | C18 | C13 | C14 | 179.6° | 180.0° |
| C18 | C19 | N20 | H11 | 0.1° | 0.0° |
| C18 | C13 | C14 | F15 | 0.5° | 90.0° |
| C18 | C13 | C14 | F17 | 118.8° | 30.0° |
| C18 | C13 | C12 | H9 | 179.4° | 179.8° |
| C13 | C14 | F15 | F17 | 119.1° | 120.0° |
| C14 | C13 | C12 | H9 | 0.4° | 0.3° |
| C14 | C13 | C18 | H10 | 0.4° | 0.0° |
| H1 | C04 | C05 | H3 | 28.8° | 60.1° |
| H1 | C04 | C05 | H4 | 90.4° | 180.0° |
| H2 | C04 | C05 | H3 | 91.3° | 180.0° |
| H2 | C04 | C05 | H4 | 149.4° | 60.0° |
| H3 | C05 | C06 | H5 | 78.9° | 180.0° |
| H3 | C05 | C06 | H6 | 41.5° | 59.9° |
| H4 | C05 | C06 | H5 | 161.8° | 60.0° |
| H4 | C05 | C06 | H6 | 77.7° | 180.0° |
| H5 | C06 | O07 | H12 | 60.2° | 60.0° |
| H6 | C06 | O07 | H12 | 60.2° | 60.0° |
| H8 | C11 | C12 | H9 | 0.3° | 0.0° |
