A1CAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.38Å | 1.30Å | |
| C2 | N3 | doub | 1.29Å | 1.30Å | |
| N3 | N4 | sing | 1.39Å | 1.41Å | |
| N4 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.40Å | |
| O9 | C10 | sing | 1.36Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | S17 | sing | 1.76Å | 1.76Å | |
| S17 | O18 | doub | 1.42Å | 1.43Å | |
| S17 | O19 | doub | 1.42Å | 1.48Å | |
| S17 | O20 | sing | 1.52Å | 1.55Å | |
| C16 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C22 | sing | 1.35Å | 1.39Å | |
| C22 | O23 | doub | 1.21Å | 1.22Å | |
| C22 | C24 | sing | 1.52Å | 1.50Å | |
| C24 | C2 | sing | 1.51Å | 1.47Å | |
| C21 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1A | sing | 0.97Å | 1.00Å | |
| N1 | H1B | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 124.0° | 126.5° |
| N1 | C2 | C24 | 120.8° | 126.5° |
| C2 | N1 | H1A | 120.0° | 120.1° |
| C2 | N1 | H1B | 120.0° | 120.0° |
| C2 | N3 | N4 | 104.3° | 112.9° |
| N3 | C2 | C24 | 115.2° | 107.0° |
| N3 | N4 | C5 | 117.7° | 124.4° |
| N3 | N4 | C22 | 114.4° | 111.2° |
| N4 | C5 | C6 | 120.3° | 120.0° |
| C5 | N4 | C22 | 127.8° | 124.4° |
| N4 | C5 | C21 | 119.4° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | C21 | 120.2° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.1° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | O9 | 122.6° | 120.0° |
| C7 | C8 | C16 | 119.2° | 120.0° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| C8 | O9 | C10 | 117.9° | 118.0° |
| O9 | C8 | C16 | 118.1° | 119.9° |
| O9 | C10 | C11 | 118.6° | 120.1° |
| O9 | C10 | C15 | 120.9° | 120.1° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | C15 | 120.6° | 119.8° |
| C10 | C11 | H11 | 120.4° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.1° |
| C12 | C11 | H11 | 120.4° | 120.1° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.1° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C10 | 119.8° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| C8 | C16 | S17 | 121.7° | 120.0° |
| C8 | C16 | C21 | 120.0° | 120.0° |
| C16 | S17 | O18 | 107.0° | 106.4° |
| C16 | S17 | O19 | 106.0° | 106.4° |
| C16 | S17 | O20 | 103.6° | 107.3° |
| S17 | C16 | C21 | 118.1° | 120.0° |
| O18 | S17 | O19 | 115.2° | 123.1° |
| O18 | S17 | O20 | 115.1° | 106.4° |
| O19 | S17 | O20 | 108.8° | 106.5° |
| S17 | O20 | H20 | 109.5° | 114.0° |
| C16 | C21 | C5 | 120.1° | 120.0° |
| C16 | C21 | H21 | 119.9° | 120.1° |
| N4 | C22 | O23 | 126.6° | 127.4° |
| N4 | C22 | C24 | 104.3° | 105.3° |
| O23 | C22 | C24 | 129.1° | 127.3° |
| C22 | C24 | C2 | 101.8° | 103.6° |
| C22 | C24 | H24B | 111.3° | 110.5° |
| C22 | C24 | H24A | 111.3° | 110.6° |
| C2 | C24 | H24B | 111.4° | 110.6° |
| C2 | C24 | H24A | 111.4° | 110.6° |
| C5 | C21 | H21 | 120.0° | 119.9° |
| C10 | C15 | H15 | 120.1° | 120.0° |
| H1A | N1 | H1B | 120.0° | 119.9° |
| H24B | C24 | H24A | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C24 | 179.3° | 179.9° |
| N1 | C2 | N3 | N4 | 178.5° | 180.0° |
| N1 | C2 | C24 | C22 | 178.6° | 180.0° |
| C2 | N1 | H1A | H1B | 179.9° | 179.7° |
| N1 | C2 | C24 | H24B | 62.7° | 61.5° |
| N1 | C2 | C24 | H24A | 59.8° | 61.4° |
| C2 | N3 | N4 | C5 | 179.2° | 180.0° |
| C2 | N3 | N4 | C22 | 1.5° | 0.0° |
| N3 | C2 | C24 | C22 | 2.1° | 0.1° |
| N3 | C2 | N1 | H1A | 0.0° | 179.9° |
| N3 | C2 | N1 | H1B | 180.0° | 0.2° |
| N3 | C2 | C24 | H24B | 116.6° | 118.5° |
| N3 | C2 | C24 | H24A | 120.9° | 118.5° |
| N3 | N4 | C5 | C22 | 177.3° | 179.9° |
| N3 | N4 | C5 | C6 | 170.9° | 179.9° |
| N3 | N4 | C22 | O23 | 178.5° | 179.9° |
| N3 | N4 | C22 | C24 | 0.2° | 0.0° |
| N4 | N3 | C2 | C24 | 2.2° | 0.1° |
| N3 | N4 | C5 | C21 | 11.1° | 0.4° |
| N4 | C5 | C6 | C21 | 178.0° | 179.7° |
| N4 | C5 | C6 | C7 | 177.4° | 179.7° |
| N4 | C5 | C21 | C16 | 177.6° | 179.7° |
| C5 | N4 | C22 | O23 | 1.1° | 0.0° |
| C5 | N4 | C22 | C24 | 177.6° | 179.9° |
| N4 | C5 | C6 | H6 | 2.6° | 0.3° |
| N4 | C5 | C21 | H21 | 2.4° | 0.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C21 | C16 | 0.3° | 0.0° |
| C6 | C5 | N4 | C22 | 11.8° | 0.0° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | C5 | C21 | H21 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | O9 | 175.1° | 179.9° |
| C6 | C7 | C8 | C16 | 1.0° | 0.0° |
| C7 | C6 | C5 | C21 | 0.6° | 0.0° |
| C7 | C8 | O9 | C16 | 176.1° | 180.0° |
| C7 | C8 | O9 | C10 | 72.9° | 0.4° |
| C7 | C8 | C16 | S17 | 174.3° | 180.0° |
| C7 | C8 | C16 | C21 | 1.3° | 0.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C8 | O9 | C10 | C11 | 166.5° | 90.3° |
| O9 | C8 | C16 | S17 | 9.4° | 0.0° |
| O9 | C8 | C16 | C21 | 175.0° | 180.0° |
| C8 | O9 | C10 | C15 | 13.6° | 90.0° |
| O9 | C8 | C7 | H7 | 4.9° | 0.0° |
| O9 | C10 | C11 | C15 | 179.9° | 179.7° |
| O9 | C10 | C11 | C12 | 179.9° | 179.7° |
| O9 | C10 | C15 | C14 | 180.0° | 179.7° |
| C10 | O9 | C8 | C16 | 110.9° | 179.6° |
| O9 | C10 | C15 | H15 | 0.0° | 0.3° |
| O9 | C10 | C11 | H11 | 0.0° | 0.3° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C15 | C14 | 0.2° | 0.0° |
| C11 | C10 | C15 | H15 | 179.8° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | C15 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 0.2° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 179.9° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C8 | C16 | S17 | C21 | 175.6° | 180.0° |
| C8 | C16 | S17 | O18 | 65.5° | 96.5° |
| C8 | C16 | S17 | O19 | 57.9° | 36.4° |
| C8 | C16 | S17 | O20 | 172.5° | 150.0° |
| C8 | C16 | C21 | C5 | 0.6° | 0.0° |
| C16 | C8 | C7 | H7 | 179.0° | 180.0° |
| C8 | C16 | C21 | H21 | 179.4° | 180.0° |
| C16 | S17 | O18 | O19 | 117.5° | 122.9° |
| C16 | S17 | O18 | O20 | 114.5° | 114.1° |
| C16 | S17 | O19 | O20 | 110.9° | 114.2° |
| S17 | C16 | C21 | C5 | 175.1° | 180.0° |
| S17 | C16 | C21 | H21 | 4.9° | 0.1° |
| C16 | S17 | O20 | H20 | 112.5° | 180.0° |
| O18 | S17 | O19 | O20 | 131.1° | 122.9° |
| O18 | S17 | C16 | C21 | 118.9° | 83.6° |
| O18 | S17 | O20 | H20 | 131.1° | 66.5° |
| O19 | S17 | C16 | C21 | 117.7° | 143.6° |
| O19 | S17 | O20 | H20 | 0.0° | 66.4° |
| O20 | S17 | C16 | C21 | 3.1° | 29.9° |
| C16 | C21 | C5 | H21 | 180.0° | 179.9° |
| N4 | C22 | O23 | C24 | 178.4° | 179.9° |
| N4 | C22 | C24 | C2 | 1.0° | 0.0° |
| C22 | N4 | C5 | C21 | 166.2° | 179.7° |
| N4 | C22 | C24 | H24B | 117.8° | 118.5° |
| N4 | C22 | C24 | H24A | 119.8° | 118.6° |
| O23 | C22 | C24 | C2 | 179.7° | 179.9° |
| O23 | C22 | C24 | H24B | 60.9° | 61.6° |
| O23 | C22 | C24 | H24A | 61.6° | 61.3° |
| C22 | C24 | C2 | H24B | 118.7° | 118.5° |
| C22 | C24 | C2 | H24A | 118.7° | 118.6° |
| C22 | C24 | H24B | H24A | 123.5° | 122.9° |
| C24 | C2 | N1 | H1A | 179.2° | 0.0° |
| C24 | C2 | N1 | H1B | 0.7° | 179.7° |
| C2 | C24 | H24B | H24A | 123.6° | 122.9° |
| C21 | C5 | C6 | H6 | 179.4° | 180.0° |
| C15 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C15 | C14 | H14 | 179.8° | 179.9° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.2° | 0.2° |
| H15 | C15 | C14 | H14 | 0.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
