A1H3D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | C27 | doub | 1.22Å | 1.24Å | |
| C27 | O28 | sing | 1.35Å | 1.25Å | |
| C25 | C27 | sing | 1.48Å | 1.46Å | |
| C25 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.40Å | 1.36Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.48Å | |
| S10 | C20 | sing | 1.81Å | 1.74Å | |
| C9 | S10 | sing | 1.81Å | 1.76Å | |
| C3 | C9 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| O4 | C3 | sing | 1.44Å | 1.43Å | |
| O6 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.55Å | 1.52Å | |
| C5 | O4 | sing | 1.44Å | 1.43Å | |
| C1 | C5 | sing | 1.54Å | 1.52Å | |
| N8 | C5 | sing | 1.46Å | 1.48Å | |
| O7 | C1 | sing | 1.43Å | 1.44Å | |
| N8 | C14 | sing | 1.36Å | 1.34Å | Aromatic |
| C11 | N8 | sing | 1.37Å | 1.34Å | Aromatic |
| C14 | N13 | doub | 1.30Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | N15 | doub | 1.33Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.33Å | 1.36Å | Aromatic |
| C18 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| N19 | C18 | sing | 1.38Å | 1.36Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| N19 | H7 | sing | 0.97Å | 1.00Å | |
| O28 | H8 | sing | 0.97Å | 0.95Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C27 | O28 | 125.9° | 120.0° |
| O29 | C27 | C25 | 119.0° | 120.0° |
| O28 | C27 | C25 | 115.1° | 120.0° |
| C27 | O28 | H8 | 109.5° | 117.1° |
| C27 | C25 | C24 | 124.3° | 120.2° |
| C27 | C25 | C26 | 112.7° | 120.1° |
| C24 | C25 | C26 | 123.0° | 119.7° |
| C25 | C24 | C23 | 117.1° | 119.9° |
| C25 | C24 | H24 | 121.4° | 120.0° |
| C25 | C26 | C21 | 118.9° | 119.8° |
| C25 | C26 | H26 | 120.5° | 120.1° |
| C24 | C23 | C22 | 120.9° | 120.1° |
| C24 | C23 | H23 | 119.6° | 119.9° |
| C23 | C24 | H24 | 121.5° | 120.1° |
| C23 | C22 | C21 | 118.8° | 120.3° |
| C23 | C22 | H22 | 120.6° | 119.8° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C22 | C21 | C26 | 121.3° | 120.2° |
| C22 | C21 | C20 | 123.3° | 120.0° |
| C21 | C22 | H22 | 120.6° | 119.8° |
| C26 | C21 | C20 | 115.4° | 119.9° |
| C21 | C26 | H26 | 120.5° | 120.1° |
| C21 | C20 | S10 | 107.2° | 109.5° |
| C21 | C20 | H202 | 110.1° | 109.4° |
| C21 | C20 | H201 | 110.1° | 109.5° |
| C20 | S10 | C9 | 99.4° | 103.0° |
| S10 | C20 | H202 | 110.0° | 109.5° |
| S10 | C20 | H201 | 110.0° | 109.5° |
| S10 | C9 | C3 | 105.0° | 109.5° |
| S10 | C9 | H92 | 110.6° | 109.5° |
| S10 | C9 | H91 | 110.6° | 109.4° |
| C9 | C3 | C2 | 110.7° | 110.4° |
| C9 | C3 | O4 | 109.9° | 110.4° |
| C9 | C3 | H3 | 109.3° | 110.3° |
| C3 | C9 | H92 | 110.6° | 109.5° |
| C3 | C9 | H91 | 110.6° | 109.5° |
| C2 | C3 | O4 | 107.0° | 104.8° |
| C3 | C2 | O6 | 110.7° | 110.7° |
| C3 | C2 | C1 | 104.8° | 104.1° |
| C3 | C2 | H2 | 109.7° | 110.5° |
| C2 | C3 | H3 | 109.3° | 110.3° |
| C3 | O4 | C5 | 108.3° | 105.3° |
| O4 | C3 | H3 | 110.7° | 110.5° |
| O6 | C2 | C1 | 110.5° | 110.5° |
| O6 | C2 | H2 | 111.1° | 110.5° |
| C2 | O6 | HO6 | 109.5° | 114.0° |
| C2 | C1 | C5 | 102.9° | 104.1° |
| C2 | C1 | O7 | 111.6° | 110.6° |
| C2 | C1 | H1 | 109.7° | 110.5° |
| C1 | C2 | H2 | 109.8° | 110.5° |
| O4 | C5 | C1 | 104.8° | 104.8° |
| O4 | C5 | N8 | 112.1° | 110.4° |
| O4 | C5 | H5 | 110.0° | 110.4° |
| C1 | C5 | N8 | 112.0° | 110.4° |
| C5 | C1 | O7 | 111.7° | 110.6° |
| C5 | C1 | H1 | 109.7° | 110.5° |
| C1 | C5 | H5 | 108.7° | 110.4° |
| C5 | N8 | C14 | 127.4° | 126.3° |
| C5 | N8 | C11 | 124.1° | 126.3° |
| N8 | C5 | H5 | 109.2° | 110.4° |
| O7 | C1 | H1 | 110.9° | 110.4° |
| C1 | O7 | HO7 | 109.5° | 114.0° |
| C14 | N8 | C11 | 108.5° | 107.4° |
| N8 | C14 | N13 | 108.6° | 110.0° |
| N8 | C14 | H4 | 125.7° | 125.0° |
| N8 | C11 | N15 | 132.2° | 134.9° |
| N8 | C11 | C12 | 108.0° | 106.0° |
| C14 | N13 | C12 | 108.0° | 109.4° |
| N13 | C14 | H4 | 125.7° | 125.0° |
| N13 | C12 | C11 | 106.9° | 107.2° |
| N13 | C12 | C18 | 134.2° | 134.6° |
| N15 | C11 | C12 | 119.8° | 119.1° |
| C11 | N15 | C16 | 120.0° | 120.6° |
| C11 | C12 | C18 | 119.0° | 118.2° |
| N15 | C16 | N17 | 121.8° | 122.5° |
| N15 | C16 | H16 | 119.1° | 118.8° |
| C16 | N17 | C18 | 120.4° | 121.2° |
| N17 | C16 | H16 | 119.1° | 118.8° |
| N17 | C18 | C12 | 119.1° | 118.4° |
| N17 | C18 | N19 | 119.6° | 120.8° |
| C12 | C18 | N19 | 121.3° | 120.8° |
| C18 | N19 | HN19 | 109.5° | 120.0° |
| C18 | N19 | H7 | 109.5° | 120.0° |
| H202 | C20 | H201 | 109.4° | 109.4° |
| H92 | C9 | H91 | 109.4° | 109.5° |
| HN19 | N19 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C27 | O28 | C25 | 179.5° | 180.0° |
| O29 | C27 | C25 | C24 | 2.1° | 180.0° |
| O29 | C27 | C25 | C26 | 178.1° | 0.2° |
| O29 | C27 | O28 | H8 | 0.0° | 0.0° |
| O28 | C27 | C25 | C24 | 177.4° | 0.0° |
| O28 | C27 | C25 | C26 | 2.3° | 179.7° |
| C27 | C25 | C24 | C26 | 179.7° | 179.8° |
| C27 | C25 | C24 | C23 | 178.6° | 180.0° |
| C27 | C25 | C26 | C21 | 178.8° | 179.7° |
| C27 | C25 | C24 | H24 | 1.4° | 0.0° |
| C27 | C25 | C26 | H26 | 1.2° | 0.0° |
| C25 | C27 | O28 | H8 | 179.5° | 179.9° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 1.0° | 0.0° |
| C24 | C25 | C26 | C21 | 1.5° | 0.6° |
| C25 | C24 | C23 | H23 | 179.0° | 180.0° |
| C24 | C25 | C26 | H26 | 178.5° | 179.7° |
| C26 | C25 | C24 | C23 | 1.7° | 0.3° |
| C25 | C26 | C21 | C22 | 0.6° | 0.6° |
| C25 | C26 | C21 | H26 | 180.0° | 179.7° |
| C25 | C26 | C21 | C20 | 179.5° | 179.7° |
| C26 | C25 | C24 | H24 | 178.4° | 179.7° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C23 | C22 | H22 | 179.7° | 180.0° |
| C23 | C22 | C21 | H22 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.1° | 0.3° |
| C23 | C22 | C21 | C20 | 179.9° | 180.0° |
| C22 | C23 | C24 | H24 | 179.0° | 180.0° |
| C22 | C21 | C26 | C20 | 179.8° | 179.7° |
| C22 | C21 | C20 | S10 | 16.1° | 89.7° |
| C22 | C21 | C20 | H202 | 103.5° | 30.3° |
| C22 | C21 | C20 | H201 | 135.8° | 150.2° |
| C21 | C22 | C23 | H23 | 179.7° | 180.0° |
| C22 | C21 | C26 | H26 | 179.4° | 179.7° |
| C26 | C21 | C20 | S10 | 164.1° | 90.0° |
| C26 | C21 | C20 | H202 | 76.3° | 150.0° |
| C26 | C21 | C20 | H201 | 44.4° | 30.1° |
| C26 | C21 | C22 | H22 | 179.9° | 179.6° |
| C21 | C20 | S10 | H202 | 119.7° | 120.0° |
| C21 | C20 | S10 | H201 | 119.7° | 120.1° |
| C21 | C20 | S10 | C9 | 168.7° | 180.0° |
| C21 | C20 | H202 | H201 | 121.1° | 120.0° |
| C20 | C21 | C22 | H22 | 0.1° | 0.0° |
| C20 | C21 | C26 | H26 | 0.5° | 0.0° |
| C20 | S10 | C9 | C3 | 56.3° | 180.0° |
| S10 | C20 | H202 | H201 | 121.0° | 120.0° |
| C20 | S10 | C9 | H92 | 63.0° | 60.0° |
| C20 | S10 | C9 | H91 | 175.7° | 60.0° |
| S10 | C9 | C3 | H92 | 119.3° | 120.0° |
| S10 | C9 | C3 | H91 | 119.3° | 120.0° |
| S10 | C9 | C3 | C2 | 78.8° | 175.0° |
| S10 | C9 | C3 | O4 | 163.3° | 69.6° |
| C9 | S10 | C20 | H202 | 49.0° | 60.0° |
| C9 | S10 | C20 | H201 | 71.6° | 59.9° |
| S10 | C9 | C3 | H3 | 41.6° | 52.8° |
| S10 | C9 | H92 | H91 | 122.0° | 119.9° |
| C9 | C3 | C2 | O4 | 119.7° | 118.9° |
| C9 | C3 | C2 | H3 | 120.5° | 122.2° |
| C9 | C3 | O4 | H3 | 120.8° | 122.3° |
| C9 | C3 | C2 | O6 | 123.9° | 98.4° |
| C9 | C3 | C2 | C1 | 116.9° | 142.8° |
| C9 | C3 | O4 | C5 | 139.6° | 159.3° |
| C9 | C3 | C2 | H2 | 1.0° | 24.2° |
| C3 | C9 | H92 | H91 | 122.1° | 120.0° |
| C2 | C3 | O4 | H3 | 118.9° | 118.8° |
| C3 | C2 | O6 | C1 | 115.7° | 114.7° |
| C3 | C2 | O6 | H2 | 122.2° | 122.7° |
| C3 | C2 | C1 | H2 | 117.8° | 118.6° |
| C2 | C3 | O4 | C5 | 19.4° | 40.5° |
| C3 | C2 | C1 | C5 | 22.2° | 0.0° |
| C3 | C2 | C1 | O7 | 142.1° | 118.8° |
| C3 | C2 | C1 | H1 | 94.6° | 118.6° |
| C2 | C3 | C9 | H92 | 161.9° | 55.0° |
| C2 | C3 | C9 | H91 | 40.5° | 65.1° |
| C3 | C2 | O6 | HO6 | 180.0° | 176.1° |
| O4 | C3 | C2 | O6 | 116.3° | 142.7° |
| O4 | C3 | C2 | C1 | 2.9° | 23.9° |
| C3 | O4 | C5 | C1 | 33.9° | 40.5° |
| C3 | O4 | C5 | N8 | 155.5° | 159.3° |
| O4 | C3 | C2 | H2 | 120.7° | 94.7° |
| C3 | O4 | C5 | H5 | 82.8° | 78.4° |
| O4 | C3 | C9 | H92 | 44.0° | 170.4° |
| O4 | C3 | C9 | H91 | 77.4° | 50.4° |
| O6 | C2 | C1 | H2 | 122.9° | 122.6° |
| O6 | C2 | C1 | C5 | 97.2° | 118.8° |
| O6 | C2 | C1 | O7 | 22.8° | 0.1° |
| O6 | C2 | C1 | H1 | 146.1° | 122.6° |
| O6 | C2 | C3 | H3 | 3.5° | 23.7° |
| C2 | C1 | C5 | O4 | 34.2° | 24.0° |
| C2 | C1 | C5 | O7 | 119.9° | 118.8° |
| C2 | C1 | C5 | H1 | 116.7° | 118.6° |
| C2 | C1 | C5 | N8 | 156.0° | 142.8° |
| C2 | C1 | O7 | H1 | 122.6° | 122.6° |
| C1 | C2 | C3 | H3 | 122.7° | 95.0° |
| C2 | C1 | C5 | H5 | 83.3° | 94.9° |
| C1 | C2 | O6 | HO6 | 64.3° | 61.4° |
| C2 | C1 | O7 | HO7 | 180.0° | 65.3° |
| O4 | C5 | C1 | N8 | 121.7° | 118.8° |
| O4 | C5 | C1 | H5 | 117.5° | 118.9° |
| O4 | C5 | N8 | H5 | 122.1° | 122.3° |
| O4 | C5 | C1 | O7 | 154.1° | 142.8° |
| O4 | C5 | N8 | C14 | 58.4° | 20.6° |
| O4 | C5 | N8 | C11 | 122.0° | 159.6° |
| O4 | C5 | C1 | H1 | 82.5° | 94.7° |
| C5 | O4 | C3 | H3 | 99.5° | 78.4° |
| C1 | C5 | N8 | H5 | 120.5° | 122.3° |
| C5 | C1 | O7 | H1 | 122.7° | 122.6° |
| C1 | C5 | N8 | C14 | 59.0° | 94.8° |
| C1 | C5 | N8 | C11 | 120.6° | 85.0° |
| C5 | C1 | C2 | H2 | 140.0° | 118.6° |
| C5 | C1 | O7 | HO7 | 65.4° | 180.0° |
| N8 | C5 | C1 | O7 | 84.1° | 98.4° |
| C5 | N8 | C14 | C11 | 179.7° | 179.8° |
| C5 | N8 | C14 | N13 | 179.8° | 179.8° |
| C5 | N8 | C11 | N15 | 0.6° | 0.2° |
| C5 | N8 | C11 | C12 | 179.7° | 179.8° |
| N8 | C5 | C1 | H1 | 39.2° | 24.2° |
| C5 | N8 | C14 | H4 | 0.2° | 0.2° |
| O7 | C1 | C2 | H2 | 100.1° | 122.6° |
| O7 | C1 | C5 | H5 | 36.6° | 23.9° |
| N8 | C14 | N13 | H4 | 180.0° | 180.0° |
| N8 | C14 | N13 | C12 | 0.1° | 0.0° |
| C14 | N8 | C11 | N15 | 179.7° | 179.6° |
| C14 | N8 | C11 | C12 | 0.1° | 0.1° |
| C14 | N8 | C5 | H5 | 179.5° | 143.0° |
| C11 | N8 | C14 | N13 | 0.1° | 0.0° |
| N8 | C11 | C12 | N13 | 0.0° | 0.1° |
| N8 | C11 | N15 | C12 | 179.6° | 179.5° |
| N8 | C11 | N15 | C16 | 179.9° | 179.9° |
| N8 | C11 | C12 | C18 | 179.9° | 180.0° |
| C11 | N8 | C14 | H4 | 179.9° | 180.0° |
| C11 | N8 | C5 | H5 | 0.1° | 37.2° |
| C14 | N13 | C12 | C11 | 0.1° | 0.1° |
| C14 | N13 | C12 | C18 | 179.9° | 180.0° |
| N13 | C12 | C11 | N15 | 179.7° | 179.7° |
| N13 | C12 | C11 | C18 | 179.9° | 180.0° |
| N13 | C12 | C18 | N17 | 179.9° | 180.0° |
| N13 | C12 | C18 | N19 | 0.0° | 0.0° |
| C12 | N13 | C14 | H4 | 179.9° | 180.0° |
| C11 | N15 | C16 | N17 | 0.3° | 0.2° |
| N15 | C11 | C12 | C18 | 0.3° | 0.3° |
| C11 | N15 | C16 | H16 | 179.7° | 179.7° |
| C12 | C11 | N15 | C16 | 0.5° | 0.4° |
| C11 | C12 | C18 | N17 | 0.0° | 0.1° |
| C11 | C12 | C18 | N19 | 179.9° | 180.0° |
| N15 | C16 | N17 | H16 | 180.0° | 179.9° |
| N15 | C16 | N17 | C18 | 0.0° | 0.1° |
| C16 | N17 | C18 | C12 | 0.1° | 0.1° |
| C16 | N17 | C18 | N19 | 179.9° | 179.8° |
| N17 | C18 | C12 | N19 | 179.9° | 180.0° |
| C18 | N17 | C16 | H16 | 180.0° | 180.0° |
| N17 | C18 | N19 | HN19 | 0.0° | 180.0° |
| N17 | C18 | N19 | H7 | 120.0° | 0.1° |
| C12 | C18 | N19 | HN19 | 179.9° | 0.0° |
| C12 | C18 | N19 | H7 | 60.1° | 179.9° |
| C18 | N19 | HN19 | H7 | 120.0° | 179.9° |
| H1 | C1 | C2 | H2 | 23.2° | 0.0° |
| H1 | C1 | C5 | H5 | 160.0° | 146.5° |
| H1 | C1 | O7 | HO7 | 57.3° | 57.4° |
| H2 | C2 | C3 | H3 | 119.5° | 146.4° |
| H2 | C2 | O6 | HO6 | 57.9° | 61.2° |
| H22 | C22 | C23 | H23 | 0.3° | 0.1° |
| H23 | C23 | C24 | H24 | 1.0° | 0.0° |
| H3 | C3 | C9 | H92 | 77.6° | 67.2° |
| H3 | C3 | C9 | H91 | 160.9° | 172.7° |
