A1ASU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.37Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C03 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.41Å | Aromatic |
| C06 | C09 | sing | 1.48Å | 1.46Å | |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | N13 | sing | 1.37Å | 1.41Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.28Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.37Å | Aromatic |
| N13 | C14 | sing | 1.40Å | 1.43Å | |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C20 | sing | 1.48Å | 1.46Å | |
| C21 | C20 | doub | 1.35Å | 1.36Å | Aromatic |
| C21 | S22 | sing | 1.76Å | 1.70Å | Aromatic |
| C20 | N25 | sing | 1.33Å | 1.41Å | Aromatic |
| S22 | C23 | sing | 1.71Å | 1.75Å | Aromatic |
| N25 | C23 | doub | 1.29Å | 1.33Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.47Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 119.3° | 120.1° |
| C04 | C05 | C06 | 120.5° | 119.9° |
| C05 | C04 | H4 | 120.3° | 120.0° |
| C04 | C05 | H5 | 119.7° | 120.0° |
| C04 | C03 | O02 | 120.6° | 120.0° |
| C04 | C03 | C08 | 120.6° | 120.1° |
| C03 | C04 | H4 | 120.4° | 119.9° |
| C05 | C06 | C09 | 119.9° | 120.1° |
| C05 | C06 | C07 | 119.7° | 119.8° |
| C06 | C05 | H5 | 119.8° | 120.0° |
| C03 | O02 | C01 | 116.5° | 117.0° |
| O02 | C03 | C08 | 118.8° | 119.9° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| C03 | C08 | C07 | 119.6° | 120.1° |
| C03 | C08 | H7 | 120.2° | 120.0° |
| C09 | C10 | N11 | 107.2° | 108.8° |
| C10 | C09 | C06 | 130.8° | 126.8° |
| C10 | C09 | N13 | 105.0° | 106.4° |
| C09 | C10 | H8 | 126.4° | 125.6° |
| C10 | N11 | N12 | 110.1° | 110.2° |
| N11 | C10 | H8 | 126.4° | 125.6° |
| C09 | C06 | C07 | 120.4° | 120.1° |
| C06 | C09 | N13 | 124.2° | 126.8° |
| C06 | C07 | C08 | 120.2° | 120.0° |
| C06 | C07 | H6 | 119.9° | 120.0° |
| C09 | N13 | N12 | 108.8° | 106.2° |
| C09 | N13 | C14 | 128.8° | 126.9° |
| N11 | N12 | N13 | 108.9° | 108.3° |
| C08 | C07 | H6 | 119.9° | 120.0° |
| C07 | C08 | H7 | 120.2° | 120.0° |
| N12 | N13 | C14 | 122.4° | 126.9° |
| N13 | C14 | C19 | 119.1° | 120.0° |
| N13 | C14 | C15 | 119.2° | 119.9° |
| C14 | C19 | C18 | 118.7° | 120.1° |
| C19 | C14 | C15 | 121.7° | 120.1° |
| C14 | C19 | H12 | 120.7° | 119.9° |
| C19 | C18 | C17 | 120.1° | 119.9° |
| C19 | C18 | H11 | 119.9° | 120.1° |
| C18 | C19 | H12 | 120.7° | 119.9° |
| C14 | C15 | C16 | 118.7° | 120.1° |
| C14 | C15 | H9 | 120.7° | 120.0° |
| C18 | C17 | C16 | 121.0° | 119.9° |
| C18 | C17 | C20 | 119.4° | 120.0° |
| C17 | C18 | H11 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.8° | 119.9° |
| C16 | C15 | H9 | 120.6° | 120.0° |
| C15 | C16 | H10 | 120.1° | 120.0° |
| C16 | C17 | C20 | 119.6° | 120.0° |
| C17 | C16 | H10 | 120.1° | 120.1° |
| C17 | C20 | C21 | 125.1° | 123.0° |
| C17 | C20 | N25 | 119.0° | 122.9° |
| C20 | C21 | S22 | 110.7° | 107.9° |
| C21 | C20 | N25 | 115.8° | 114.0° |
| C20 | C21 | H13 | 124.6° | 126.0° |
| C21 | S22 | C23 | 90.0° | 90.4° |
| S22 | C21 | H13 | 124.6° | 126.0° |
| C20 | N25 | C23 | 109.2° | 117.1° |
| S22 | C23 | N25 | 114.2° | 110.5° |
| S22 | C23 | C24 | 122.3° | 124.8° |
| N25 | C23 | C24 | 123.4° | 124.8° |
| C23 | C24 | H14 | 109.5° | 109.5° |
| C23 | C24 | H15 | 109.5° | 109.5° |
| C23 | C24 | H16 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H14 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.9° | 179.7° |
| C05 | C04 | C03 | C08 | 0.2° | 0.0° |
| C04 | C05 | C06 | C09 | 179.6° | 180.0° |
| C04 | C05 | C06 | C07 | 0.2° | 0.0° |
| C03 | C04 | C05 | C06 | 0.1° | 0.0° |
| C04 | C03 | O02 | C08 | 179.9° | 179.7° |
| C04 | C03 | O02 | C01 | 154.8° | 0.3° |
| C04 | C03 | C08 | C07 | 0.3° | 0.0° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C04 | C03 | C08 | H7 | 179.7° | 180.0° |
| C05 | C06 | C09 | C10 | 60.8° | 25.2° |
| C05 | C06 | C09 | C07 | 179.4° | 180.0° |
| C05 | C06 | C09 | N13 | 119.0° | 155.2° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| C05 | C06 | C07 | H6 | 179.9° | 180.0° |
| O02 | C03 | C08 | C07 | 179.8° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 59.9° |
| O02 | C03 | C04 | H4 | 0.0° | 0.3° |
| O02 | C03 | C08 | H7 | 0.2° | 0.3° |
| C01 | O02 | C03 | C08 | 25.4° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C03 | C08 | C07 | C06 | 0.2° | 0.0° |
| C03 | C08 | C07 | H7 | 180.0° | 180.0° |
| C08 | C03 | C04 | H4 | 179.8° | 180.0° |
| C03 | C08 | C07 | H6 | 179.8° | 180.0° |
| C09 | C10 | N11 | H8 | 180.0° | 180.0° |
| C10 | C09 | C06 | N13 | 179.8° | 179.6° |
| C10 | C09 | C06 | C07 | 118.5° | 154.8° |
| C09 | C10 | N11 | N12 | 0.1° | 0.0° |
| C10 | C09 | N13 | N12 | 0.0° | 0.4° |
| C10 | C09 | N13 | C14 | 179.9° | 179.8° |
| N11 | C10 | C09 | C06 | 179.9° | 180.0° |
| N11 | C10 | C09 | N13 | 0.1° | 0.3° |
| C10 | N11 | N12 | N13 | 0.1° | 0.2° |
| C09 | C06 | C07 | C08 | 179.5° | 179.9° |
| C06 | C09 | N13 | N12 | 179.9° | 179.9° |
| C06 | C09 | N13 | C14 | 0.0° | 0.1° |
| C09 | C06 | C05 | H5 | 0.4° | 0.0° |
| C09 | C06 | C07 | H6 | 0.6° | 0.0° |
| C06 | C09 | C10 | H8 | 0.1° | 0.0° |
| C07 | C06 | C09 | N13 | 61.6° | 24.8° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | H5 | 179.8° | 180.0° |
| C06 | C07 | C08 | H7 | 179.8° | 180.0° |
| C09 | N13 | N12 | N11 | 0.0° | 0.4° |
| C09 | N13 | N12 | C14 | 179.9° | 179.8° |
| C09 | N13 | C14 | C19 | 54.2° | 135.2° |
| C09 | N13 | C14 | C15 | 126.9° | 45.1° |
| N13 | C09 | C10 | H8 | 180.0° | 179.7° |
| N11 | N12 | N13 | C14 | 180.0° | 179.8° |
| N12 | N11 | C10 | H8 | 179.9° | 180.0° |
| N12 | N13 | C14 | C19 | 125.8° | 45.1° |
| N12 | N13 | C14 | C15 | 53.2° | 134.7° |
| N13 | C14 | C19 | C15 | 178.9° | 179.7° |
| N13 | C14 | C19 | C18 | 179.5° | 179.7° |
| N13 | C14 | C15 | C16 | 179.5° | 179.8° |
| N13 | C14 | C15 | H9 | 0.5° | 0.2° |
| N13 | C14 | C19 | H12 | 0.5° | 0.2° |
| C14 | C19 | C18 | H12 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.0° |
| C19 | C14 | C15 | H9 | 179.4° | 180.0° |
| C14 | C19 | C18 | H11 | 179.5° | 180.0° |
| C18 | C19 | C14 | C15 | 0.6° | 0.0° |
| C19 | C18 | C17 | H11 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | C20 | 179.6° | 179.9° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.0° |
| C14 | C15 | C16 | H10 | 179.4° | 179.9° |
| C15 | C14 | C19 | H12 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | C20 | 179.2° | 180.0° |
| C18 | C17 | C20 | C21 | 16.6° | 0.2° |
| C18 | C17 | C20 | N25 | 163.5° | 180.0° |
| C18 | C17 | C16 | H10 | 179.5° | 180.0° |
| C17 | C18 | C19 | H12 | 179.5° | 180.0° |
| C15 | C16 | C17 | H10 | 180.0° | 180.0° |
| C15 | C16 | C17 | C20 | 179.7° | 180.0° |
| C16 | C17 | C20 | C21 | 162.6° | 179.7° |
| C16 | C17 | C20 | N25 | 17.3° | 0.0° |
| C17 | C16 | C15 | H9 | 179.5° | 180.0° |
| C16 | C17 | C18 | H11 | 179.5° | 180.0° |
| C17 | C20 | C21 | N25 | 179.9° | 179.8° |
| C17 | C20 | C21 | S22 | 180.0° | 180.0° |
| C17 | C20 | N25 | C23 | 180.0° | 180.0° |
| C20 | C17 | C16 | H10 | 0.3° | 0.0° |
| C20 | C17 | C18 | H11 | 0.4° | 0.0° |
| C17 | C20 | C21 | H13 | 0.0° | 0.1° |
| C20 | C21 | S22 | H13 | 180.0° | 180.0° |
| C20 | C21 | S22 | C23 | 0.0° | 0.2° |
| C21 | C20 | N25 | C23 | 0.1° | 0.2° |
| S22 | C21 | C20 | N25 | 0.1° | 0.2° |
| C21 | S22 | C23 | N25 | 0.1° | 0.1° |
| C21 | S22 | C23 | C24 | 179.9° | 179.9° |
| C20 | N25 | C23 | S22 | 0.1° | 0.1° |
| C20 | N25 | C23 | C24 | 180.0° | 180.0° |
| N25 | C20 | C21 | H13 | 179.9° | 179.7° |
| S22 | C23 | N25 | C24 | 179.9° | 179.9° |
| C23 | S22 | C21 | H13 | 180.0° | 179.8° |
| S22 | C23 | C24 | H14 | 0.0° | 90.1° |
| S22 | C23 | C24 | H15 | 120.0° | 29.9° |
| S22 | C23 | C24 | H16 | 120.0° | 149.8° |
| N25 | C23 | C24 | H14 | 179.9° | 90.0° |
| N25 | C23 | C24 | H15 | 59.9° | 150.0° |
| N25 | C23 | C24 | H16 | 60.1° | 30.1° |
| C23 | C24 | H14 | H15 | 120.0° | 120.0° |
| C23 | C24 | H14 | H16 | 120.0° | 120.0° |
| C23 | C24 | H15 | H16 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 0.1° | 0.0° |
| H6 | C07 | C08 | H7 | 0.2° | 0.0° |
| H9 | C15 | C16 | H10 | 0.5° | 0.0° |
| H11 | C18 | C19 | H12 | 0.5° | 0.0° |
| H14 | C24 | H15 | H16 | 120.0° | 120.0° |
