A1AST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C03 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | O11 | doub | 1.21Å | 1.18Å | |
| C10 | N12 | sing | 1.35Å | 1.45Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | N27 | sing | 1.32Å | 1.32Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| N27 | C28 | doub | 1.32Å | 1.32Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C20 | sing | 1.48Å | 1.38Å | |
| C20 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| N12 | C13 | sing | 1.47Å | 1.45Å | |
| C17 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.48Å | |
| C16 | C15 | sing | 1.52Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| O22 | C14 | sing | 1.44Å | 1.43Å | |
| C15 | C14 | sing | 1.55Å | 1.49Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | 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 | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| N12 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C03 | 120.0° | 120.0° |
| CL01 | C02 | C07 | 119.7° | 120.0° |
| C02 | C03 | C04 | 119.6° | 120.0° |
| C03 | C02 | C07 | 120.3° | 120.0° |
| C02 | C03 | H1 | 120.2° | 120.0° |
| C03 | C04 | C05 | 120.4° | 120.0° |
| C04 | C03 | H1 | 120.2° | 120.0° |
| C03 | C04 | H2 | 119.8° | 120.0° |
| C02 | C07 | C08 | 119.5° | 120.1° |
| C02 | C07 | C06 | 120.1° | 120.0° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C05 | C04 | H2 | 119.8° | 120.0° |
| C04 | C05 | H3 | 120.0° | 120.0° |
| C08 | C07 | C06 | 120.4° | 120.0° |
| C07 | C08 | C09 | 112.9° | 109.4° |
| C07 | C08 | H5 | 108.6° | 109.5° |
| C07 | C08 | H6 | 108.6° | 109.4° |
| C07 | C06 | C05 | 119.7° | 120.0° |
| C07 | C06 | H4 | 120.1° | 120.0° |
| C06 | C05 | H3 | 120.0° | 120.0° |
| C05 | C06 | H4 | 120.2° | 120.0° |
| C08 | C09 | C10 | 113.2° | 109.4° |
| C09 | C08 | H5 | 108.6° | 109.5° |
| C09 | C08 | H6 | 108.6° | 109.5° |
| C08 | C09 | H7 | 108.5° | 109.5° |
| C08 | C09 | H8 | 108.5° | 109.4° |
| C09 | C10 | O11 | 120.4° | 120.0° |
| C09 | C10 | N12 | 119.6° | 120.0° |
| C10 | C09 | H7 | 108.6° | 109.5° |
| C10 | C09 | H8 | 108.5° | 109.5° |
| O11 | C10 | N12 | 120.1° | 120.1° |
| C10 | N12 | C13 | 120.6° | 120.0° |
| C10 | N12 | H21 | 119.7° | 120.0° |
| C25 | C26 | N27 | 120.7° | 121.0° |
| C26 | C25 | C24 | 120.2° | 119.3° |
| C26 | C25 | H18 | 119.9° | 120.4° |
| C25 | C26 | H19 | 119.6° | 119.5° |
| C26 | N27 | C28 | 119.7° | 121.9° |
| N27 | C26 | H19 | 119.7° | 119.5° |
| C25 | C24 | C23 | 117.6° | 118.3° |
| C25 | C24 | H17 | 121.2° | 120.8° |
| C24 | C25 | H18 | 119.9° | 120.3° |
| N27 | C28 | C23 | 123.3° | 120.6° |
| N27 | C28 | H20 | 118.3° | 119.7° |
| C18 | C19 | C20 | 120.8° | 120.2° |
| C19 | C18 | C17 | 119.5° | 119.9° |
| C19 | C18 | H15 | 120.2° | 120.0° |
| C18 | C19 | H16 | 119.6° | 119.9° |
| C19 | C20 | C23 | 117.3° | 120.0° |
| C19 | C20 | C21 | 119.7° | 120.0° |
| C20 | C19 | H16 | 119.6° | 119.9° |
| C24 | C23 | C28 | 118.5° | 118.9° |
| C24 | C23 | C20 | 123.6° | 120.5° |
| C23 | C24 | H17 | 121.2° | 120.9° |
| C28 | C23 | C20 | 117.9° | 120.5° |
| C23 | C28 | H20 | 118.4° | 119.7° |
| C18 | C17 | C16 | 120.0° | 120.2° |
| C18 | C17 | H14 | 120.0° | 119.9° |
| C17 | C18 | H15 | 120.3° | 120.1° |
| C23 | C20 | C21 | 123.0° | 120.0° |
| C20 | C21 | C16 | 119.6° | 118.8° |
| C20 | C21 | O22 | 131.5° | 129.8° |
| N12 | C13 | C14 | 111.4° | 109.5° |
| N12 | C13 | H9 | 109.0° | 109.5° |
| N12 | C13 | H10 | 109.0° | 109.5° |
| C13 | N12 | H21 | 119.7° | 120.0° |
| C17 | C16 | C21 | 120.4° | 120.9° |
| C17 | C16 | C15 | 131.0° | 132.1° |
| C16 | C17 | H14 | 120.0° | 119.9° |
| C16 | C21 | O22 | 108.9° | 111.4° |
| C21 | C16 | C15 | 108.6° | 107.0° |
| C21 | O22 | C14 | 107.4° | 109.1° |
| C16 | C15 | C14 | 105.7° | 101.9° |
| C16 | C15 | H12 | 110.4° | 110.9° |
| C16 | C15 | H13 | 110.4° | 111.0° |
| C13 | C14 | O22 | 110.0° | 110.8° |
| C13 | C14 | C15 | 111.0° | 110.7° |
| C14 | C13 | H9 | 109.0° | 109.5° |
| C14 | C13 | H10 | 109.0° | 109.4° |
| C13 | C14 | H11 | 109.3° | 110.6° |
| O22 | C14 | C15 | 106.0° | 103.0° |
| O22 | C14 | H11 | 110.6° | 110.8° |
| C15 | C14 | H11 | 109.9° | 110.8° |
| C14 | C15 | H12 | 110.4° | 111.0° |
| C14 | C15 | H13 | 110.4° | 110.9° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H7 | C09 | H8 | 109.4° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C03 | C07 | 180.0° | 179.7° |
| CL01 | C02 | C03 | C04 | 179.9° | 179.7° |
| CL01 | C02 | C07 | C08 | 0.1° | 0.3° |
| CL01 | C02 | C07 | C06 | 179.9° | 179.8° |
| CL01 | C02 | C03 | H1 | 0.2° | 0.3° |
| C02 | C03 | C04 | H1 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C03 | C02 | C07 | C08 | 180.0° | 180.0° |
| C03 | C02 | C07 | C06 | 0.1° | 0.1° |
| C02 | C03 | C04 | H2 | 179.6° | 180.0° |
| C04 | C03 | C02 | C07 | 0.2° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | C05 | H3 | 179.5° | 180.0° |
| C02 | C07 | C08 | C06 | 179.9° | 180.0° |
| C02 | C07 | C06 | C05 | 0.1° | 0.1° |
| C02 | C07 | C08 | C09 | 151.9° | 85.0° |
| C07 | C02 | C03 | H1 | 179.8° | 180.0° |
| C02 | C07 | C06 | H4 | 179.9° | 180.0° |
| C02 | C07 | C08 | H5 | 87.6° | 155.0° |
| C02 | C07 | C08 | H6 | 31.4° | 35.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.1° |
| C04 | C05 | C06 | H3 | 180.0° | 179.9° |
| C05 | C04 | C03 | H1 | 179.5° | 180.0° |
| C04 | C05 | C06 | H4 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 180.0° | 179.9° |
| C07 | C08 | C09 | H5 | 120.5° | 120.0° |
| C07 | C08 | C09 | H6 | 120.5° | 119.9° |
| C07 | C08 | C09 | C10 | 87.4° | 180.0° |
| C08 | C07 | C06 | H4 | 0.0° | 0.0° |
| C07 | C08 | H5 | H6 | 118.4° | 120.0° |
| C07 | C08 | C09 | H7 | 33.2° | 60.0° |
| C07 | C08 | C09 | H8 | 152.1° | 60.0° |
| C07 | C06 | C05 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 28.2° | 95.0° |
| C07 | C06 | C05 | H3 | 179.8° | 180.0° |
| C06 | C07 | C08 | H5 | 92.3° | 25.0° |
| C06 | C07 | C08 | H6 | 148.7° | 145.0° |
| C06 | C05 | C04 | H2 | 179.6° | 180.0° |
| C08 | C09 | C10 | H7 | 120.6° | 120.0° |
| C08 | C09 | C10 | H8 | 120.6° | 120.0° |
| C08 | C09 | C10 | O11 | 8.0° | 0.0° |
| C08 | C09 | C10 | N12 | 172.2° | 180.0° |
| C09 | C08 | H5 | H6 | 118.4° | 120.0° |
| C08 | C09 | H7 | H8 | 118.3° | 120.0° |
| C09 | C10 | O11 | N12 | 179.8° | 179.9° |
| C09 | C10 | N12 | C13 | 179.4° | 180.0° |
| C10 | C09 | C08 | H5 | 152.1° | 60.0° |
| C10 | C09 | C08 | H6 | 33.1° | 60.1° |
| C10 | C09 | H7 | H8 | 118.3° | 120.0° |
| C09 | C10 | N12 | H21 | 0.6° | 0.0° |
| O11 | C10 | N12 | C13 | 0.4° | 0.0° |
| O11 | C10 | C09 | H7 | 112.6° | 119.9° |
| O11 | C10 | C09 | H8 | 128.5° | 120.0° |
| O11 | C10 | N12 | H21 | 179.6° | 180.0° |
| C10 | N12 | C13 | H21 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 98.1° | 180.0° |
| N12 | C10 | C09 | H7 | 67.2° | 60.0° |
| N12 | C10 | C09 | H8 | 51.7° | 60.1° |
| C10 | N12 | C13 | H9 | 141.6° | 60.1° |
| C10 | N12 | C13 | H10 | 22.2° | 60.0° |
| C25 | C26 | N27 | H19 | 180.0° | 179.9° |
| C26 | C25 | C24 | H18 | 180.0° | 180.0° |
| C25 | C26 | N27 | C28 | 0.5° | 0.3° |
| C26 | C25 | C24 | C23 | 0.7° | 0.0° |
| C26 | C25 | C24 | H17 | 179.3° | 180.0° |
| N27 | C26 | C25 | C24 | 0.4° | 0.0° |
| C26 | N27 | C28 | C23 | 1.0° | 0.5° |
| N27 | C26 | C25 | H18 | 179.6° | 180.0° |
| C26 | N27 | C28 | H20 | 179.0° | 179.7° |
| C25 | C24 | C23 | H17 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 1.1° | 0.2° |
| C25 | C24 | C23 | C20 | 178.6° | 179.9° |
| C24 | C25 | C26 | H19 | 179.6° | 179.9° |
| N27 | C28 | C23 | C24 | 1.4° | 0.5° |
| N27 | C28 | C23 | H20 | 180.0° | 179.8° |
| N27 | C28 | C23 | C20 | 179.0° | 179.8° |
| C28 | N27 | C26 | H19 | 179.5° | 179.8° |
| C18 | C19 | C20 | H16 | 180.0° | 180.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | C23 | 179.6° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C20 | C23 | C24 | 139.4° | 50.0° |
| C19 | C20 | C23 | C28 | 38.1° | 129.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C20 | C23 | C21 | 179.8° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.3° |
| C19 | C20 | C21 | O22 | 180.0° | 179.1° |
| C20 | C19 | C18 | H15 | 179.9° | 179.9° |
| C24 | C23 | C28 | C20 | 177.6° | 179.7° |
| C24 | C23 | C20 | C21 | 40.4° | 130.0° |
| C23 | C24 | C25 | H18 | 179.3° | 180.0° |
| C24 | C23 | C28 | H20 | 178.7° | 179.7° |
| C28 | C23 | C20 | C21 | 142.1° | 50.2° |
| C28 | C23 | C24 | H17 | 178.9° | 179.7° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.0° | 0.4° |
| C18 | C17 | C16 | C15 | 179.8° | 179.7° |
| C17 | C18 | C19 | H16 | 180.0° | 179.8° |
| C23 | C20 | C21 | C16 | 179.6° | 179.7° |
| C23 | C20 | C21 | O22 | 0.3° | 0.9° |
| C23 | C20 | C19 | H16 | 0.3° | 0.0° |
| C20 | C23 | C24 | H17 | 1.4° | 0.0° |
| C20 | C23 | C28 | H20 | 1.0° | 0.0° |
| C20 | C21 | C16 | C17 | 0.0° | 0.5° |
| C20 | C21 | C16 | O22 | 179.9° | 179.5° |
| C20 | C21 | C16 | C15 | 179.7° | 179.5° |
| C20 | C21 | O22 | C14 | 168.4° | 161.8° |
| C21 | C20 | C19 | H16 | 179.9° | 180.0° |
| N12 | C13 | C14 | H9 | 120.3° | 120.0° |
| N12 | C13 | C14 | H10 | 120.3° | 120.0° |
| N12 | C13 | C14 | O22 | 67.8° | 68.9° |
| N12 | C13 | C14 | C15 | 49.2° | 177.5° |
| N12 | C13 | H9 | H10 | 119.1° | 120.0° |
| N12 | C13 | C14 | H11 | 170.6° | 54.3° |
| C17 | C16 | C21 | C15 | 179.8° | 180.0° |
| C17 | C16 | C21 | O22 | 180.0° | 179.1° |
| C17 | C16 | C15 | C14 | 169.0° | 164.6° |
| C17 | C16 | C15 | H12 | 71.6° | 77.2° |
| C17 | C16 | C15 | H13 | 49.6° | 46.5° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C21 | O22 | C14 | 11.5° | 18.7° |
| C21 | C16 | C15 | C14 | 10.8° | 15.4° |
| C21 | C16 | C15 | H12 | 108.7° | 102.8° |
| C21 | C16 | C15 | H13 | 130.2° | 133.5° |
| C21 | C16 | C17 | H14 | 180.0° | 179.7° |
| O22 | C21 | C16 | C15 | 0.2° | 0.9° |
| C21 | O22 | C14 | C13 | 102.3° | 145.9° |
| C21 | O22 | C14 | C15 | 17.8° | 27.5° |
| C21 | O22 | C14 | H11 | 136.9° | 91.0° |
| C16 | C15 | C14 | C13 | 101.9° | 143.6° |
| C16 | C15 | C14 | O22 | 17.5° | 25.2° |
| C16 | C15 | C14 | H12 | 119.4° | 118.1° |
| C16 | C15 | C14 | H13 | 119.4° | 118.2° |
| C16 | C15 | C14 | H11 | 137.1° | 93.3° |
| C16 | C15 | H12 | H13 | 121.7° | 123.7° |
| C15 | C16 | C17 | H14 | 0.2° | 0.3° |
| C13 | C14 | O22 | C15 | 120.1° | 118.4° |
| C13 | C14 | O22 | H11 | 120.8° | 123.1° |
| C13 | C14 | C15 | H11 | 121.0° | 123.1° |
| C14 | C13 | H9 | H10 | 119.1° | 120.0° |
| C13 | C14 | C15 | H12 | 138.7° | 25.5° |
| C13 | C14 | C15 | H13 | 17.5° | 98.2° |
| C14 | C13 | N12 | H21 | 81.9° | 0.0° |
| O22 | C14 | C15 | H11 | 119.5° | 118.5° |
| O22 | C14 | C13 | H9 | 171.9° | 171.1° |
| O22 | C14 | C13 | H10 | 52.5° | 51.1° |
| O22 | C14 | C15 | H12 | 101.9° | 92.9° |
| O22 | C14 | C15 | H13 | 137.0° | 143.4° |
| C15 | C14 | C13 | H9 | 71.1° | 57.5° |
| C15 | C14 | C13 | H10 | 169.5° | 62.5° |
| C14 | C15 | H12 | H13 | 121.7° | 123.8° |
| H1 | C03 | C04 | H2 | 0.4° | 0.0° |
| H2 | C04 | C05 | H3 | 0.4° | 0.0° |
| H3 | C05 | C06 | H4 | 0.2° | 0.1° |
| H5 | C08 | C09 | H7 | 87.3° | NaN° |
| H5 | C08 | C09 | H8 | 31.6° | 60.0° |
| H6 | C08 | C09 | H7 | 153.7° | 60.0° |
| H6 | C08 | C09 | H8 | 87.4° | 180.0° |
| H9 | C13 | C14 | H11 | 50.3° | 65.7° |
| H9 | C13 | N12 | H21 | 38.4° | 120.0° |
| H10 | C13 | C14 | H11 | 69.1° | 174.3° |
| H10 | C13 | N12 | H21 | 157.8° | 120.0° |
| H11 | C14 | C15 | H12 | 17.7° | 148.6° |
| H11 | C14 | C15 | H13 | 103.5° | 24.9° |
| H14 | C17 | C18 | H15 | 0.0° | 0.0° |
| H15 | C18 | C19 | H16 | 0.1° | 0.2° |
| H17 | C24 | C25 | H18 | 0.7° | 0.1° |
| H18 | C25 | C26 | H19 | 0.4° | 0.0° |






