A1CPT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.51Å | 1.53Å | |
| C06 | S05 | sing | 1.81Å | 1.81Å | |
| N09 | C07 | sing | 1.35Å | 1.46Å | |
| N09 | C10 | sing | 1.40Å | 1.46Å | |
| C07 | O08 | doub | 1.21Å | 1.19Å | |
| C19 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| S05 | C04 | sing | 1.81Å | 1.81Å | |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| F16 | C14 | sing | 1.40Å | 1.36Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C14 | F17 | sing | 1.40Å | 1.36Å | |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| N09 | H9 | sing | 0.97Å | 1.00Å | |
| O03 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | S05 | 110.5° | 109.5° |
| C06 | C07 | N09 | 117.6° | 120.0° |
| C06 | C07 | O08 | 119.7° | 120.0° |
| C07 | C06 | H3 | 109.2° | 109.5° |
| C07 | C06 | H4 | 109.2° | 109.5° |
| C06 | S05 | C04 | 108.1° | 103.0° |
| S05 | C06 | H3 | 109.2° | 109.4° |
| S05 | C06 | H4 | 109.2° | 109.5° |
| C07 | N09 | C10 | 127.1° | 120.1° |
| N09 | C07 | O08 | 122.7° | 120.0° |
| C07 | N09 | H9 | 116.5° | 119.9° |
| N09 | C10 | C19 | 117.7° | 120.1° |
| N09 | C10 | C11 | 123.1° | 120.0° |
| C10 | N09 | H9 | 116.5° | 120.0° |
| C10 | C19 | C18 | 120.8° | 119.9° |
| C19 | C10 | C11 | 119.2° | 119.9° |
| C10 | C19 | H8 | 119.6° | 120.0° |
| C19 | C18 | C13 | 119.6° | 120.1° |
| C19 | C18 | H7 | 120.2° | 119.9° |
| C18 | C19 | H8 | 119.6° | 120.1° |
| S05 | C04 | C02 | 109.4° | 109.5° |
| S05 | C04 | H1 | 109.5° | 109.4° |
| S05 | C04 | H2 | 109.5° | 109.5° |
| C10 | C11 | C12 | 120.3° | 119.9° |
| C10 | C11 | H5 | 119.8° | 120.1° |
| C18 | C13 | C12 | 120.3° | 120.2° |
| C18 | C13 | C14 | 119.6° | 119.9° |
| C13 | C18 | H7 | 120.2° | 120.0° |
| F16 | C14 | C13 | 108.9° | 109.5° |
| F16 | C14 | F15 | 109.4° | 109.5° |
| F16 | C14 | F17 | 109.5° | 109.4° |
| C04 | C02 | O01 | 119.8° | 120.0° |
| C04 | C02 | O03 | 119.9° | 120.0° |
| C02 | C04 | H1 | 109.5° | 109.5° |
| C02 | C04 | H2 | 109.5° | 109.5° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H5 | 119.8° | 120.0° |
| C11 | C12 | H6 | 120.1° | 119.9° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C13 | C12 | H6 | 120.1° | 120.0° |
| C13 | C14 | F15 | 109.1° | 109.5° |
| C13 | C14 | F17 | 110.5° | 109.5° |
| F15 | C14 | F17 | 109.4° | 109.4° |
| O01 | C02 | O03 | 120.3° | 120.0° |
| C02 | O03 | H10 | 109.5° | 117.0° |
| H1 | C04 | H2 | 109.5° | 109.5° |
| H3 | C06 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | S05 | H3 | 120.2° | 120.0° |
| C07 | C06 | S05 | H4 | 120.1° | 120.1° |
| C06 | C07 | N09 | O08 | 179.9° | 180.0° |
| C06 | C07 | N09 | C10 | 179.8° | 174.7° |
| C07 | C06 | S05 | C04 | 113.4° | 180.0° |
| C07 | C06 | H3 | H4 | 119.5° | 120.1° |
| C06 | C07 | N09 | H9 | 0.2° | 5.3° |
| S05 | C06 | C07 | N09 | 134.6° | 180.0° |
| S05 | C06 | C07 | O08 | 45.5° | 0.0° |
| C06 | S05 | C04 | C02 | 150.9° | 179.9° |
| C06 | S05 | C04 | H1 | 89.1° | 60.0° |
| C06 | S05 | C04 | H2 | 30.9° | 60.0° |
| S05 | C06 | H3 | H4 | 119.5° | 120.0° |
| C07 | N09 | C10 | H9 | 180.0° | 180.0° |
| C07 | N09 | C10 | C19 | 179.2° | 146.9° |
| C07 | N09 | C10 | C11 | 1.1° | 33.3° |
| N09 | C07 | C06 | H3 | 105.3° | 60.0° |
| N09 | C07 | C06 | H4 | 14.5° | 60.0° |
| C10 | N09 | C07 | O08 | 0.1° | 5.3° |
| N09 | C10 | C19 | C11 | 179.7° | 179.8° |
| N09 | C10 | C19 | C18 | 179.7° | 179.8° |
| N09 | C10 | C11 | C12 | 179.8° | 179.8° |
| N09 | C10 | C11 | H5 | 0.2° | 0.3° |
| N09 | C10 | C19 | H8 | 0.3° | 0.2° |
| O08 | C07 | C06 | H3 | 74.6° | 120.0° |
| O08 | C07 | C06 | H4 | 165.7° | 120.0° |
| O08 | C07 | N09 | H9 | 180.0° | 174.7° |
| C10 | C19 | C18 | H8 | 180.0° | 180.0° |
| C10 | C19 | C18 | C13 | 0.4° | 0.1° |
| C19 | C10 | C11 | C12 | 0.1° | 0.0° |
| C19 | C10 | C11 | H5 | 179.8° | 180.0° |
| C10 | C19 | C18 | H7 | 179.6° | 180.0° |
| C19 | C10 | N09 | H9 | 0.9° | 33.1° |
| C18 | C19 | C10 | C11 | 0.0° | 0.0° |
| C19 | C18 | C13 | H7 | 180.0° | 179.9° |
| C19 | C18 | C13 | C12 | 0.7° | 0.1° |
| C19 | C18 | C13 | C14 | 179.7° | 180.0° |
| S05 | C04 | C02 | H1 | 120.0° | 119.9° |
| S05 | C04 | C02 | H2 | 120.0° | 120.0° |
| S05 | C04 | C02 | O01 | 1.1° | 0.1° |
| S05 | C04 | C02 | O03 | 178.8° | 180.0° |
| S05 | C04 | H1 | H2 | 120.0° | 120.0° |
| C04 | S05 | C06 | H3 | 126.5° | 60.0° |
| C04 | S05 | C06 | H4 | 6.8° | 60.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | H6 | 179.8° | 180.0° |
| C11 | C10 | C19 | H8 | 180.0° | 180.0° |
| C11 | C10 | N09 | H9 | 178.8° | 146.7° |
| C18 | C13 | C14 | F16 | 43.7° | 30.0° |
| C18 | C13 | C12 | C11 | 0.6° | 0.1° |
| C18 | C13 | C12 | C14 | 179.0° | 179.9° |
| C18 | C13 | C14 | F15 | 163.1° | 90.0° |
| C18 | C13 | C14 | F17 | 76.6° | 149.9° |
| C18 | C13 | C12 | H6 | 179.4° | 180.0° |
| C13 | C18 | C19 | H8 | 179.6° | 179.9° |
| F16 | C14 | C13 | C12 | 135.2° | 149.9° |
| F16 | C14 | C13 | F15 | 119.4° | 120.0° |
| F16 | C14 | C13 | F17 | 120.3° | 119.9° |
| F16 | C14 | F15 | F17 | 120.0° | 119.9° |
| C04 | C02 | O01 | O03 | 180.0° | 179.9° |
| C02 | C04 | H1 | H2 | 120.0° | 120.1° |
| C04 | C02 | O03 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.6° | 179.9° |
| C12 | C13 | C14 | F15 | 15.8° | 90.0° |
| C12 | C13 | C14 | F17 | 104.4° | 30.0° |
| C13 | C12 | C11 | H5 | 179.8° | 180.0° |
| C12 | C13 | C18 | H7 | 179.3° | 179.9° |
| C13 | C14 | F15 | F17 | 120.9° | 120.0° |
| C14 | C13 | C12 | H6 | 0.4° | 0.0° |
| C14 | C13 | C18 | H7 | 0.3° | 0.0° |
| O01 | C02 | C04 | H1 | 118.9° | 120.0° |
| O01 | C02 | C04 | H2 | 121.1° | 120.0° |
| O01 | C02 | O03 | H10 | 0.0° | 0.0° |
| O03 | C02 | C04 | H1 | 61.2° | 60.1° |
| O03 | C02 | C04 | H2 | 58.8° | 60.0° |
| H5 | C11 | C12 | H6 | 0.1° | 0.1° |
| H7 | C18 | C19 | H8 | 0.4° | 0.0° |
