A1IX5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C28 | O27 | sing | 1.45Å | 1.35Å | |
| O32 | C24 | doub | 1.21Å | 1.17Å | |
| O16 | C1 | sing | 1.36Å | 1.36Å | |
| O27 | C24 | sing | 1.34Å | 1.30Å | |
| C24 | C21 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| N18 | C6 | sing | 1.40Å | 1.45Å | |
| N18 | C19 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S10 | sing | 1.76Å | 1.77Å | |
| N11 | S10 | sing | 1.66Å | 1.71Å | |
| S10 | O15 | doub | 1.42Å | 1.52Å | |
| S10 | O14 | doub | 1.42Å | 1.48Å | |
| C28 | H1 | sing | 1.09Å | 1.10Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| O16 | H9 | sing | 0.97Å | 0.95Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | O27 | C24 | 127.5° | 116.9° |
| O27 | C28 | H1 | 109.5° | 109.4° |
| O27 | C28 | H2 | 109.4° | 109.5° |
| O27 | C28 | H3 | 109.5° | 109.4° |
| O32 | C24 | O27 | 114.2° | 120.0° |
| O32 | C24 | C21 | 122.7° | 120.0° |
| O16 | C1 | C2 | 121.9° | 120.1° |
| O16 | C1 | C6 | 119.9° | 120.1° |
| C1 | O16 | H9 | 109.5° | 114.0° |
| O27 | C24 | C21 | 122.8° | 120.0° |
| C24 | C21 | C19 | 112.0° | 109.5° |
| C24 | C21 | H4 | 108.8° | 109.5° |
| C24 | C21 | H5 | 108.8° | 109.5° |
| C2 | C1 | C6 | 118.2° | 119.8° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C1 | C2 | H14 | 118.7° | 120.0° |
| C1 | C6 | N18 | 122.6° | 120.1° |
| C1 | C6 | C5 | 120.2° | 119.8° |
| C21 | C19 | N18 | 110.9° | 109.5° |
| C19 | C21 | H4 | 108.9° | 109.4° |
| C19 | C21 | H5 | 108.8° | 109.5° |
| C21 | C19 | H6 | 109.1° | 109.5° |
| C21 | C19 | H7 | 109.1° | 109.5° |
| C6 | N18 | C19 | 118.4° | 120.0° |
| N18 | C6 | C5 | 117.0° | 120.1° |
| C6 | N18 | H8 | 107.2° | 119.9° |
| N18 | C19 | H6 | 109.1° | 109.4° |
| N18 | C19 | H7 | 109.1° | 109.5° |
| C19 | N18 | H8 | 107.2° | 120.0° |
| C2 | C3 | C4 | 118.2° | 120.2° |
| C2 | C3 | H13 | 120.9° | 119.9° |
| C3 | C2 | H14 | 118.7° | 120.0° |
| C6 | C5 | C4 | 118.8° | 120.0° |
| C6 | C5 | H10 | 120.6° | 120.0° |
| C3 | C4 | C5 | 121.9° | 120.2° |
| C3 | C4 | S10 | 118.1° | 119.9° |
| C4 | C3 | H13 | 120.9° | 119.9° |
| C5 | C4 | S10 | 120.0° | 119.9° |
| C4 | C5 | H10 | 120.6° | 120.0° |
| C4 | S10 | N11 | 113.0° | 107.2° |
| C4 | S10 | O15 | 105.8° | 106.4° |
| C4 | S10 | O14 | 105.0° | 106.4° |
| N11 | S10 | O15 | 106.8° | 106.4° |
| N11 | S10 | O14 | 114.5° | 106.4° |
| S10 | N11 | H11 | 109.5° | 120.0° |
| S10 | N11 | H12 | 109.4° | 120.0° |
| O15 | S10 | O14 | 111.5° | 123.1° |
| H1 | C28 | H2 | 109.5° | 109.5° |
| H1 | C28 | H3 | 109.5° | 109.5° |
| H2 | C28 | H3 | 109.5° | 109.5° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H6 | C19 | H7 | 109.4° | 109.4° |
| H11 | N11 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | O27 | C24 | O32 | 0.6° | 0.1° |
| C28 | O27 | C24 | C21 | 173.4° | 179.8° |
| O27 | C28 | H1 | H2 | 120.0° | 120.0° |
| O27 | C28 | H1 | H3 | 120.0° | 119.9° |
| O27 | C28 | H2 | H3 | 120.0° | 120.0° |
| O32 | C24 | O27 | C21 | 174.0° | 179.7° |
| O32 | C24 | C21 | C19 | 174.4° | 0.0° |
| O32 | C24 | C21 | H4 | 65.2° | 120.0° |
| O32 | C24 | C21 | H5 | 54.1° | 120.0° |
| O16 | C1 | C2 | C6 | 178.5° | 179.9° |
| O16 | C1 | C6 | N18 | 1.1° | 0.0° |
| O16 | C1 | C2 | C3 | 179.1° | 179.9° |
| O16 | C1 | C6 | C5 | 177.5° | 179.7° |
| O16 | C1 | C2 | H14 | 0.9° | 0.1° |
| O27 | C24 | C21 | C19 | 12.1° | 179.7° |
| C24 | O27 | C28 | H1 | 180.0° | 180.0° |
| C24 | O27 | C28 | H2 | 60.0° | 60.0° |
| C24 | O27 | C28 | H3 | 60.0° | 60.1° |
| O27 | C24 | C21 | H4 | 108.3° | 60.3° |
| O27 | C24 | C21 | H5 | 132.5° | 59.7° |
| C24 | C21 | C19 | H4 | 120.4° | 120.0° |
| C24 | C21 | C19 | H5 | 120.4° | 120.0° |
| C24 | C21 | C19 | N18 | 76.4° | 180.0° |
| C24 | C21 | H4 | H5 | 118.9° | 120.0° |
| C24 | C21 | C19 | H6 | 43.8° | 60.0° |
| C24 | C21 | C19 | H7 | 163.4° | 60.0° |
| C2 | C1 | C6 | N18 | 177.4° | 179.9° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 1.0° | 0.2° |
| C1 | C2 | C3 | C4 | 1.2° | 0.2° |
| C2 | C1 | O16 | H9 | 180.0° | 90.0° |
| C1 | C2 | C3 | H13 | 178.8° | 180.0° |
| C1 | C6 | N18 | C5 | 176.5° | 179.7° |
| C1 | C6 | N18 | C19 | 103.7° | 179.8° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.2° |
| C1 | C6 | N18 | H8 | 17.6° | 0.3° |
| C6 | C1 | O16 | H9 | 1.5° | 90.1° |
| C1 | C6 | C5 | H10 | 178.0° | 179.7° |
| C6 | C1 | C2 | H14 | 179.4° | 180.0° |
| C21 | C19 | N18 | C6 | 153.7° | 180.0° |
| C21 | C19 | N18 | H6 | 120.2° | 120.0° |
| C21 | C19 | N18 | H7 | 120.2° | 120.1° |
| C19 | C21 | H4 | H5 | 118.9° | 120.0° |
| C21 | C19 | H6 | H7 | 119.3° | 120.0° |
| C21 | C19 | N18 | H8 | 32.4° | 0.1° |
| C6 | N18 | C19 | H8 | 121.3° | 179.9° |
| N18 | C6 | C5 | C4 | 178.6° | 179.9° |
| C6 | N18 | C19 | H6 | 33.4° | 60.0° |
| C6 | N18 | C19 | H7 | 86.1° | 59.9° |
| N18 | C6 | C5 | H10 | 1.4° | 0.0° |
| C19 | N18 | C6 | C5 | 72.8° | 0.0° |
| N18 | C19 | C21 | H4 | 163.3° | 60.0° |
| N18 | C19 | C21 | H5 | 44.0° | 59.9° |
| N18 | C19 | H6 | H7 | 119.4° | 119.9° |
| C2 | C3 | C4 | H13 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | S10 | 179.1° | 179.8° |
| C6 | C5 | C4 | C3 | 1.4° | 0.0° |
| C6 | C5 | C4 | H10 | 180.0° | 179.9° |
| C6 | C5 | C4 | S10 | 179.4° | 180.0° |
| C5 | C6 | N18 | H8 | 165.9° | 180.0° |
| C3 | C4 | C5 | S10 | 179.2° | 180.0° |
| C3 | C4 | S10 | N11 | 54.0° | 90.0° |
| C3 | C4 | S10 | O15 | 170.5° | 156.5° |
| C3 | C4 | S10 | O14 | 71.5° | 23.6° |
| C3 | C4 | C5 | H10 | 178.7° | 179.9° |
| C4 | C3 | C2 | H14 | 178.8° | 179.8° |
| C5 | C4 | S10 | N11 | 126.7° | 90.0° |
| C5 | C4 | S10 | O15 | 10.3° | 23.6° |
| C5 | C4 | S10 | O14 | 107.8° | 156.5° |
| C5 | C4 | C3 | H13 | 179.8° | 180.0° |
| C4 | S10 | N11 | O15 | 115.8° | 113.5° |
| C4 | S10 | N11 | O14 | 120.2° | 113.6° |
| C4 | S10 | O15 | O14 | 113.6° | 122.9° |
| S10 | C4 | C5 | H10 | 0.6° | 0.1° |
| C4 | S10 | N11 | H11 | 180.0° | 0.0° |
| C4 | S10 | N11 | H12 | 60.0° | 180.0° |
| S10 | C4 | C3 | H13 | 0.9° | 0.0° |
| N11 | S10 | O15 | O14 | 125.8° | 123.0° |
| S10 | N11 | H11 | H12 | 120.0° | 180.0° |
| O15 | S10 | N11 | H11 | 64.2° | 113.5° |
| O15 | S10 | N11 | H12 | 55.8° | 66.5° |
| O14 | S10 | N11 | H11 | 59.8° | 113.5° |
| O14 | S10 | N11 | H12 | 179.8° | 66.4° |
| H1 | C28 | H2 | H3 | 120.0° | 120.1° |
| H4 | C21 | C19 | H6 | 76.5° | 180.0° |
| H4 | C21 | C19 | H7 | 43.0° | 60.0° |
| H5 | C21 | C19 | H6 | 164.2° | 60.1° |
| H5 | C21 | C19 | H7 | 76.3° | 180.0° |
| H6 | C19 | N18 | H8 | 87.9° | 120.1° |
| H7 | C19 | N18 | H8 | 152.6° | 120.0° |
| H13 | C3 | C2 | H14 | 1.2° | 0.0° |
