A1H16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.51Å | |
| O2 | P1 | sing | 1.61Å | 1.52Å | |
| P1 | O1 | sing | 1.61Å | 1.58Å | |
| P1 | O3 | sing | 1.61Å | 1.52Å | |
| O1 | C9 | sing | 1.43Å | 1.40Å | |
| C9 | C6 | sing | 1.51Å | 1.51Å | |
| O6 | C11 | doub | 1.22Å | 1.28Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.41Å | |
| C5 | C8 | doub | 1.36Å | 1.36Å | |
| C11 | C8 | sing | 1.47Å | 1.38Å | |
| C11 | N2 | sing | 1.32Å | 1.32Å | |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | S1 | sing | 1.77Å | 1.80Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.33Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | O5 | sing | 1.36Å | 1.23Å | |
| C2 | C7 | sing | 1.51Å | 1.41Å | |
| C10 | S1 | sing | 1.77Å | 1.69Å | |
| C10 | S2 | doub | 1.71Å | 1.70Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| O3 | H11 | sing | 0.97Å | 0.95Å | |
| O2 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O2 | 117.1° | 109.5° |
| O4 | P1 | O1 | 107.9° | 109.4° |
| O4 | P1 | O3 | 114.7° | 109.5° |
| O2 | P1 | O1 | 101.6° | 109.4° |
| O2 | P1 | O3 | 107.5° | 109.5° |
| P1 | O2 | H12 | 109.5° | 114.0° |
| O1 | P1 | O3 | 106.8° | 109.5° |
| P1 | O1 | C9 | 126.3° | 123.0° |
| P1 | O3 | H11 | 109.5° | 114.0° |
| O1 | C9 | C6 | 118.5° | 109.5° |
| O1 | C9 | H9 | 107.2° | 109.5° |
| O1 | C9 | H10 | 107.2° | 109.4° |
| C9 | C6 | C1 | 117.1° | 120.5° |
| C9 | C6 | C4 | 120.5° | 120.4° |
| C6 | C9 | H9 | 107.2° | 109.5° |
| C6 | C9 | H10 | 107.1° | 109.5° |
| O6 | C11 | C8 | 123.5° | 122.6° |
| O6 | C11 | N2 | 120.0° | 122.5° |
| C1 | C6 | C4 | 122.4° | 119.1° |
| C6 | C1 | N1 | 118.1° | 121.1° |
| C6 | C1 | H8 | 120.9° | 119.5° |
| C6 | C4 | C5 | 117.5° | 121.0° |
| C6 | C4 | C3 | 117.2° | 118.0° |
| C1 | N1 | C2 | 118.9° | 122.2° |
| N1 | C1 | H8 | 120.9° | 119.5° |
| C4 | C5 | C8 | 133.7° | 120.0° |
| C5 | C4 | C3 | 125.2° | 121.0° |
| C4 | C5 | H2 | 113.2° | 120.0° |
| C5 | C8 | C11 | 121.7° | 128.0° |
| C5 | C8 | S1 | 130.5° | 128.0° |
| C8 | C5 | H2 | 113.2° | 120.0° |
| C8 | C11 | N2 | 116.4° | 114.9° |
| C11 | C8 | S1 | 107.4° | 104.0° |
| C11 | N2 | C10 | 112.1° | 119.6° |
| C11 | N2 | H7 | 124.0° | 120.2° |
| C4 | C3 | C2 | 119.0° | 118.8° |
| C4 | C3 | O5 | 121.1° | 120.6° |
| C8 | S1 | C10 | 88.5° | 94.6° |
| N1 | C2 | C3 | 124.4° | 120.8° |
| N1 | C2 | C7 | 112.8° | 119.6° |
| N2 | C10 | S1 | 115.4° | 106.9° |
| N2 | C10 | S2 | 121.3° | 126.5° |
| C10 | N2 | H7 | 123.9° | 120.2° |
| C2 | C3 | O5 | 119.9° | 120.6° |
| C3 | C2 | C7 | 122.8° | 119.6° |
| C3 | O5 | H1 | 109.5° | 114.0° |
| C2 | C7 | H4 | 109.5° | 109.5° |
| C2 | C7 | H5 | 109.5° | 109.5° |
| C2 | C7 | H6 | 109.5° | 109.5° |
| S1 | C10 | S2 | 123.3° | 126.6° |
| H4 | C7 | H5 | 109.4° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O2 | O1 | 117.2° | 120.0° |
| O4 | P1 | O2 | O3 | 130.8° | 120.0° |
| O4 | P1 | O1 | O3 | 123.8° | 120.0° |
| O4 | P1 | O1 | C9 | 49.1° | 55.0° |
| O4 | P1 | O3 | H11 | 0.0° | 180.0° |
| O4 | P1 | O2 | H12 | 0.0° | 60.0° |
| O2 | P1 | O1 | O3 | 112.5° | 120.0° |
| O2 | P1 | O1 | C9 | 172.8° | 175.1° |
| O2 | P1 | O3 | H11 | 132.1° | 60.0° |
| P1 | O1 | C9 | C6 | 81.4° | 180.0° |
| P1 | O1 | C9 | H9 | 157.3° | 60.0° |
| P1 | O1 | C9 | H10 | 39.9° | 60.0° |
| O1 | P1 | O3 | H11 | 119.5° | 60.0° |
| O1 | P1 | O2 | H12 | 117.2° | 180.0° |
| O3 | P1 | O1 | C9 | 74.7° | 65.0° |
| O3 | P1 | O2 | H12 | 130.8° | 60.0° |
| O1 | C9 | C6 | H9 | 121.3° | 120.0° |
| O1 | C9 | C6 | H10 | 121.3° | 120.0° |
| O1 | C9 | C6 | C1 | 118.4° | 0.0° |
| O1 | C9 | C6 | C4 | 63.2° | 180.0° |
| O1 | C9 | H9 | H10 | 115.9° | 120.0° |
| C9 | C6 | C1 | C4 | 178.4° | 180.0° |
| C9 | C6 | C1 | N1 | 175.6° | 180.0° |
| C9 | C6 | C4 | C5 | 1.1° | 0.0° |
| C9 | C6 | C4 | C3 | 175.5° | 179.9° |
| C9 | C6 | C1 | H8 | 4.4° | 0.0° |
| C6 | C9 | H9 | H10 | 115.9° | 120.0° |
| O6 | C11 | C8 | C5 | 5.0° | 0.0° |
| O6 | C11 | C8 | N2 | 176.2° | 180.0° |
| O6 | C11 | C8 | S1 | 179.3° | 179.7° |
| O6 | C11 | N2 | C10 | 179.8° | 180.0° |
| O6 | C11 | N2 | H7 | 0.2° | 0.0° |
| C6 | C1 | N1 | H8 | 180.0° | 180.0° |
| C1 | C6 | C4 | C5 | 179.4° | 180.0° |
| C1 | C6 | C4 | C3 | 2.9° | 0.0° |
| C6 | C1 | N1 | C2 | 2.4° | 0.0° |
| C1 | C6 | C9 | H9 | 120.3° | 120.0° |
| C1 | C6 | C9 | H10 | 2.9° | 120.0° |
| C4 | C6 | C1 | N1 | 2.8° | 0.0° |
| C6 | C4 | C5 | C3 | 176.3° | 180.0° |
| C6 | C4 | C5 | C8 | 164.6° | 122.5° |
| C6 | C4 | C3 | C2 | 2.5° | 0.0° |
| C6 | C4 | C3 | O5 | 179.6° | 180.0° |
| C6 | C4 | C5 | H2 | 15.4° | 57.5° |
| C4 | C6 | C1 | H8 | 177.2° | 180.0° |
| C4 | C6 | C9 | H9 | 58.1° | 60.0° |
| C4 | C6 | C9 | H10 | 175.6° | 60.1° |
| C1 | N1 | C2 | C3 | 2.3° | 0.0° |
| C1 | N1 | C2 | C7 | 179.4° | 180.0° |
| C4 | C5 | C8 | H2 | 180.0° | 180.0° |
| C4 | C5 | C8 | C11 | 171.6° | 173.9° |
| C4 | C5 | C8 | S1 | 15.6° | 5.7° |
| C5 | C4 | C3 | C2 | 178.8° | 180.0° |
| C5 | C4 | C3 | O5 | 3.3° | 0.0° |
| C5 | C8 | C11 | S1 | 174.3° | 179.8° |
| C5 | C8 | C11 | N2 | 178.9° | 180.0° |
| C8 | C5 | C4 | C3 | 19.2° | 57.5° |
| C5 | C8 | S1 | C10 | 176.7° | 180.0° |
| C8 | C11 | N2 | C10 | 3.9° | 0.0° |
| C11 | C8 | S1 | C10 | 3.0° | 0.3° |
| C11 | C8 | C5 | H2 | 8.4° | 6.0° |
| C8 | C11 | N2 | H7 | 176.1° | 180.0° |
| N2 | C11 | C8 | S1 | 4.6° | 0.2° |
| C11 | N2 | C10 | H7 | 180.0° | 179.9° |
| C11 | N2 | C10 | S1 | 1.2° | 0.2° |
| C11 | N2 | C10 | S2 | 178.5° | 179.9° |
| C4 | C3 | C2 | N1 | 2.4° | 0.0° |
| C4 | C3 | C2 | O5 | 177.9° | 180.0° |
| C4 | C3 | C2 | C7 | 179.1° | 180.0° |
| C3 | C4 | C5 | H2 | 160.8° | 122.5° |
| C4 | C3 | O5 | H1 | 180.0° | 92.5° |
| C8 | S1 | C10 | N2 | 1.2° | 0.3° |
| C8 | S1 | C10 | S2 | 179.2° | 180.0° |
| S1 | C8 | C5 | H2 | 164.4° | 174.3° |
| N1 | C2 | C3 | C7 | 176.8° | 180.0° |
| N1 | C2 | C3 | O5 | 179.7° | 180.0° |
| N1 | C2 | C7 | H4 | 0.0° | 90.0° |
| N1 | C2 | C7 | H5 | 120.0° | 150.0° |
| N1 | C2 | C7 | H6 | 120.0° | 30.0° |
| C2 | N1 | C1 | H8 | 177.6° | 180.0° |
| N2 | C10 | S1 | S2 | 179.7° | 179.7° |
| C3 | C2 | C7 | H4 | 177.1° | 90.0° |
| C3 | C2 | C7 | H5 | 62.9° | 30.0° |
| C3 | C2 | C7 | H6 | 57.1° | 150.0° |
| C2 | C3 | O5 | H1 | 2.1° | 87.6° |
| O5 | C3 | C2 | C7 | 2.9° | 0.0° |
| C2 | C7 | H4 | H5 | 120.0° | 120.0° |
| C2 | C7 | H4 | H6 | 120.0° | 120.0° |
| C2 | C7 | H5 | H6 | 120.0° | 120.0° |
| S1 | C10 | N2 | H7 | 178.8° | 179.7° |
| S2 | C10 | N2 | H7 | 1.5° | 0.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
