A1ASP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| CL01 | C02 | sing | 1.74Å | 1.76Å | |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C05 | sing | 1.51Å | 1.50Å | |
| C05 | O22 | doub | 1.21Å | 1.23Å | |
| C05 | N06 | sing | 1.35Å | 1.41Å | |
| N06 | C07 | sing | 1.40Å | 1.38Å | |
| C19 | C18 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | N20 | sing | 1.34Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.42Å | Aromatic |
| N20 | C21 | doub | 1.31Å | 1.35Å | Aromatic |
| C07 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.40Å | Aromatic |
| N17 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.40Å | 1.43Å | |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| F12 | C10 | sing | 1.40Å | 1.34Å | |
| F11 | C10 | sing | 1.40Å | 1.34Å | |
| C10 | F13 | sing | 1.40Å | 1.34Å | |
| C04 | H1 | sing | 1.09Å | 1.10Å | |
| C04 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.08Å | 1.08Å | |
| N06 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C24 | 118.6° | 120.0° |
| C25 | C26 | C02 | 119.2° | 120.0° |
| C26 | C25 | H11 | 120.7° | 120.0° |
| C25 | C26 | H12 | 120.4° | 120.0° |
| C25 | C24 | C23 | 120.7° | 120.1° |
| C25 | C24 | H10 | 119.6° | 120.0° |
| C24 | C25 | H11 | 120.7° | 120.0° |
| C26 | C02 | CL01 | 115.7° | 120.0° |
| C26 | C02 | C03 | 124.5° | 120.0° |
| C02 | C26 | H12 | 120.4° | 120.0° |
| C24 | C23 | C03 | 123.2° | 120.0° |
| C24 | C23 | H9 | 118.4° | 120.0° |
| C23 | C24 | H10 | 119.6° | 120.0° |
| CL01 | C02 | C03 | 119.8° | 120.0° |
| C02 | C03 | C23 | 113.7° | 120.0° |
| C02 | C03 | C04 | 125.1° | 120.0° |
| C23 | C03 | C04 | 121.0° | 120.0° |
| C03 | C23 | H9 | 118.4° | 120.0° |
| C03 | C04 | C05 | 114.6° | 109.5° |
| C03 | C04 | H1 | 108.2° | 109.5° |
| C03 | C04 | H2 | 108.2° | 109.5° |
| C04 | C05 | O22 | 116.8° | 120.0° |
| C04 | C05 | N06 | 124.7° | 120.0° |
| C05 | C04 | H1 | 108.2° | 109.4° |
| C05 | C04 | H2 | 108.2° | 109.5° |
| O22 | C05 | N06 | 118.5° | 120.0° |
| C05 | N06 | C07 | 128.2° | 120.0° |
| C05 | N06 | H13 | 115.9° | 120.0° |
| N06 | C07 | C16 | 122.4° | 120.1° |
| N06 | C07 | C08 | 121.3° | 120.1° |
| C07 | N06 | H13 | 115.9° | 120.0° |
| C18 | C19 | N20 | 109.7° | 108.2° |
| C19 | C18 | N17 | 107.2° | 106.8° |
| C19 | C18 | H6 | 126.4° | 126.6° |
| C18 | C19 | H7 | 125.2° | 125.9° |
| C19 | N20 | C21 | 106.0° | 109.4° |
| N20 | C19 | H7 | 125.2° | 125.9° |
| C18 | N17 | C21 | 105.0° | 107.1° |
| C18 | N17 | C16 | 125.5° | 126.5° |
| N17 | C18 | H6 | 126.4° | 126.6° |
| N20 | C21 | N17 | 112.1° | 108.6° |
| N20 | C21 | H8 | 124.0° | 125.7° |
| C16 | C07 | C08 | 116.3° | 119.8° |
| C07 | C16 | N17 | 122.1° | 120.1° |
| C07 | C16 | C15 | 119.7° | 119.8° |
| C07 | C08 | C09 | 123.5° | 120.0° |
| C07 | C08 | H3 | 118.2° | 120.0° |
| C21 | N17 | C16 | 129.5° | 126.5° |
| N17 | C21 | H8 | 124.0° | 125.7° |
| N17 | C16 | C15 | 118.3° | 120.1° |
| C16 | C15 | C14 | 122.2° | 120.0° |
| C16 | C15 | H5 | 118.9° | 120.0° |
| C08 | C09 | C14 | 119.8° | 120.2° |
| C08 | C09 | C10 | 120.3° | 119.9° |
| C09 | C08 | H3 | 118.2° | 120.0° |
| C15 | C14 | C09 | 118.5° | 120.2° |
| C15 | C14 | H4 | 120.8° | 119.9° |
| C14 | C15 | H5 | 118.9° | 119.9° |
| C14 | C09 | C10 | 119.9° | 119.9° |
| C09 | C14 | H4 | 120.8° | 119.9° |
| C09 | C10 | F12 | 113.9° | 109.5° |
| C09 | C10 | F11 | 114.3° | 109.4° |
| C09 | C10 | F13 | 114.2° | 109.5° |
| F12 | C10 | F11 | 104.4° | 109.5° |
| F12 | C10 | F13 | 104.6° | 109.5° |
| F11 | C10 | F13 | 104.2° | 109.5° |
| H1 | C04 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C24 | H11 | 180.0° | 180.0° |
| C25 | C26 | C02 | H12 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C26 | C02 | CL01 | 179.7° | 179.7° |
| C25 | C26 | C02 | C03 | 1.3° | 0.0° |
| C26 | C25 | C24 | H10 | 179.8° | 179.9° |
| C24 | C25 | C26 | C02 | 0.0° | 0.0° |
| C25 | C24 | C23 | H10 | 180.0° | 179.9° |
| C25 | C24 | C23 | C03 | 1.7° | 0.1° |
| C25 | C24 | C23 | H9 | 178.3° | 180.0° |
| C24 | C25 | C26 | H12 | 180.0° | 180.0° |
| C26 | C02 | CL01 | C03 | 178.5° | 179.7° |
| C26 | C02 | C03 | C23 | 2.5° | 0.0° |
| C26 | C02 | C03 | C04 | 177.7° | 180.0° |
| C02 | C26 | C25 | H11 | 180.0° | 180.0° |
| C24 | C23 | C03 | C02 | 2.7° | 0.0° |
| C24 | C23 | C03 | H9 | 180.0° | 180.0° |
| C24 | C23 | C03 | C04 | 178.1° | 180.0° |
| C23 | C24 | C25 | H11 | 179.8° | 180.0° |
| CL01 | C02 | C03 | C23 | 179.1° | 179.7° |
| CL01 | C02 | C03 | C04 | 4.0° | 0.3° |
| CL01 | C02 | C26 | H12 | 0.3° | 0.3° |
| C02 | C03 | C23 | C04 | 175.4° | 180.0° |
| C02 | C03 | C04 | C05 | 98.6° | 85.0° |
| C02 | C03 | C04 | H1 | 140.6° | 155.0° |
| C02 | C03 | C04 | H2 | 22.1° | 35.0° |
| C02 | C03 | C23 | H9 | 177.3° | 180.0° |
| C03 | C02 | C26 | H12 | 178.7° | 180.0° |
| C23 | C03 | C04 | C05 | 76.2° | 95.0° |
| C23 | C03 | C04 | H1 | 44.5° | 25.0° |
| C23 | C03 | C04 | H2 | 163.0° | 145.0° |
| C03 | C23 | C24 | H10 | 178.3° | 180.0° |
| C03 | C04 | C05 | H1 | 120.8° | 120.0° |
| C03 | C04 | C05 | H2 | 120.7° | 120.0° |
| C03 | C04 | C05 | O22 | 148.2° | 0.0° |
| C03 | C04 | C05 | N06 | 29.8° | 180.0° |
| C03 | C04 | H1 | H2 | 117.7° | 120.0° |
| C04 | C03 | C23 | H9 | 1.9° | 0.0° |
| C04 | C05 | O22 | N06 | 178.1° | 180.0° |
| C04 | C05 | N06 | C07 | 176.9° | 174.5° |
| C05 | C04 | H1 | H2 | 117.7° | 120.0° |
| C04 | C05 | N06 | H13 | 3.1° | 5.6° |
| O22 | C05 | N06 | C07 | 1.0° | 5.5° |
| O22 | C05 | C04 | H1 | 27.4° | 120.0° |
| O22 | C05 | C04 | H2 | 91.1° | 120.0° |
| O22 | C05 | N06 | H13 | 179.0° | 174.5° |
| C05 | N06 | C07 | H13 | 180.0° | 180.0° |
| C05 | N06 | C07 | C16 | 93.3° | 154.9° |
| C05 | N06 | C07 | C08 | 88.9° | 24.8° |
| N06 | C05 | C04 | H1 | 150.6° | 60.0° |
| N06 | C05 | C04 | H2 | 90.9° | 60.0° |
| N06 | C07 | C16 | C08 | 177.9° | 179.7° |
| N06 | C07 | C16 | N17 | 2.2° | 0.3° |
| N06 | C07 | C16 | C15 | 179.4° | 179.7° |
| N06 | C07 | C08 | C09 | 179.2° | 179.7° |
| N06 | C07 | C08 | H3 | 0.8° | 0.3° |
| C18 | C19 | N20 | H7 | 180.0° | 179.9° |
| C19 | C18 | N17 | H6 | 180.0° | 179.8° |
| C18 | C19 | N20 | C21 | 0.6° | 0.3° |
| C19 | C18 | N17 | C21 | 0.6° | 0.2° |
| C19 | C18 | N17 | C16 | 179.2° | 179.7° |
| N20 | C19 | C18 | N17 | 0.0° | 0.0° |
| C19 | N20 | C21 | N17 | 1.1° | 0.4° |
| N20 | C19 | C18 | H6 | 180.0° | 179.7° |
| C19 | N20 | C21 | H8 | 179.0° | 179.9° |
| C18 | N17 | C21 | N20 | 1.0° | 0.4° |
| C18 | N17 | C16 | C07 | 57.9° | 130.0° |
| C18 | N17 | C21 | C16 | 178.5° | 180.0° |
| C18 | N17 | C16 | C15 | 123.6° | 50.0° |
| N17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C18 | N17 | C21 | H8 | 179.0° | 179.9° |
| N20 | C21 | N17 | H8 | 180.0° | 179.6° |
| N20 | C21 | N17 | C16 | 179.5° | 179.5° |
| C21 | N20 | C19 | H7 | 179.4° | 179.8° |
| C07 | C16 | N17 | C21 | 120.3° | 50.0° |
| C07 | C16 | N17 | C15 | 178.4° | 180.0° |
| C16 | C07 | C08 | C09 | 1.3° | 0.0° |
| C07 | C16 | C15 | C14 | 1.3° | 0.0° |
| C16 | C07 | C08 | H3 | 178.7° | 180.0° |
| C07 | C16 | C15 | H5 | 178.7° | 179.9° |
| C16 | C07 | N06 | H13 | 86.7° | 25.1° |
| C08 | C07 | C16 | N17 | 180.0° | 180.0° |
| C08 | C07 | C16 | C15 | 1.6° | 0.0° |
| C07 | C08 | C09 | H3 | 180.0° | 180.0° |
| C07 | C08 | C09 | C14 | 0.8° | 0.0° |
| C07 | C08 | C09 | C10 | 179.6° | 180.0° |
| C08 | C07 | N06 | H13 | 91.1° | 155.2° |
| C21 | N17 | C16 | C15 | 58.1° | 129.9° |
| C21 | N17 | C18 | H6 | 179.4° | 180.0° |
| N17 | C16 | C15 | C14 | 179.8° | 180.0° |
| N17 | C16 | C15 | H5 | 0.2° | 0.1° |
| C16 | N17 | C18 | H6 | 0.9° | 0.0° |
| C16 | N17 | C21 | H8 | 0.5° | 0.1° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C09 | 0.7° | 0.0° |
| C16 | C15 | C14 | H4 | 179.3° | 180.0° |
| C08 | C09 | C14 | C15 | 0.4° | 0.0° |
| C08 | C09 | C14 | C10 | 179.7° | 180.0° |
| C08 | C09 | C10 | F12 | 51.6° | 30.0° |
| C08 | C09 | C10 | F11 | 68.3° | 150.0° |
| C08 | C09 | C10 | F13 | 171.7° | 90.0° |
| C08 | C09 | C14 | H4 | 179.6° | 180.0° |
| C15 | C14 | C09 | H4 | 180.0° | 180.0° |
| C15 | C14 | C09 | C10 | 179.9° | 180.0° |
| C14 | C09 | C10 | F12 | 128.1° | 150.0° |
| C14 | C09 | C10 | F11 | 112.0° | 30.1° |
| C14 | C09 | C10 | F13 | 8.0° | 89.9° |
| C14 | C09 | C08 | H3 | 179.3° | 180.0° |
| C09 | C14 | C15 | H5 | 179.3° | 179.9° |
| C09 | C10 | F12 | F11 | 125.4° | 120.0° |
| C09 | C10 | F12 | F13 | 125.4° | 120.0° |
| C09 | C10 | F11 | F13 | 125.4° | 120.0° |
| C10 | C09 | C08 | H3 | 0.4° | 0.0° |
| C10 | C09 | C14 | H4 | 0.1° | 0.1° |
| F12 | C10 | F11 | F13 | 109.5° | 120.0° |
| H4 | C14 | C15 | H5 | 0.7° | 0.0° |
| H6 | C18 | C19 | H7 | 0.0° | 0.2° |
| H9 | C23 | C24 | H10 | 1.7° | 0.1° |
| H10 | C24 | C25 | H11 | 0.2° | 0.0° |
| H11 | C25 | C26 | H12 | 0.0° | 0.0° |
