A1H3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C24 | sing | 1.74Å | 1.79Å | |
| O29 | C28 | doub | 1.21Å | 1.25Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C25 | sing | 1.48Å | 1.50Å | |
| C28 | O30 | sing | 1.35Å | 1.25Å | |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| N13 | C14 | doub | 1.30Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
| C20 | S10 | sing | 1.81Å | 1.76Å | |
| C14 | N8 | sing | 1.36Å | 1.34Å | Aromatic |
| S10 | C9 | sing | 1.81Å | 1.76Å | |
| N19 | C18 | sing | 1.38Å | 1.36Å | |
| C12 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | O7 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.55Å | 1.52Å | |
| C1 | C5 | sing | 1.55Å | 1.52Å | |
| C18 | N17 | sing | 1.33Å | 1.35Å | Aromatic |
| N8 | C11 | sing | 1.37Å | 1.33Å | Aromatic |
| N8 | C5 | sing | 1.46Å | 1.48Å | |
| C2 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | O6 | sing | 1.43Å | 1.43Å | |
| C11 | N15 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | O4 | sing | 1.44Å | 1.42Å | |
| O4 | C3 | sing | 1.44Å | 1.43Å | |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N19 | H14 | sing | 0.97Å | 1.00Å | |
| N19 | H15 | sing | 0.97Å | 1.00Å | |
| O30 | H16 | sing | 0.97Å | 0.95Å | |
| O6 | H17 | sing | 0.97Å | 0.95Å | |
| O7 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C24 | C23 | 118.9° | 120.1° |
| CL1 | C24 | C25 | 120.9° | 120.1° |
| O29 | C28 | C25 | 121.3° | 120.0° |
| O29 | C28 | O30 | 121.2° | 120.0° |
| C23 | C24 | C25 | 120.1° | 119.8° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C24 | C23 | H8 | 119.8° | 119.9° |
| C24 | C25 | C28 | 122.2° | 120.2° |
| C24 | C25 | C26 | 119.5° | 119.6° |
| C23 | C22 | C21 | 119.2° | 120.4° |
| C23 | C22 | H7 | 120.4° | 119.8° |
| C22 | C23 | H8 | 119.8° | 120.0° |
| C25 | C28 | O30 | 117.5° | 120.0° |
| C28 | C25 | C26 | 118.3° | 120.2° |
| C28 | O30 | H16 | 109.5° | 117.0° |
| C25 | C26 | C21 | 120.3° | 119.9° |
| C25 | C26 | H9 | 119.9° | 120.0° |
| C22 | C21 | C26 | 120.4° | 120.2° |
| C22 | C21 | C20 | 120.1° | 119.9° |
| C21 | C22 | H7 | 120.4° | 119.8° |
| C26 | C21 | C20 | 119.5° | 119.9° |
| C21 | C26 | H9 | 119.9° | 120.1° |
| C21 | C20 | S10 | 111.1° | 109.4° |
| C21 | C20 | H5 | 109.1° | 109.5° |
| C21 | C20 | H6 | 109.1° | 109.5° |
| C14 | N13 | C12 | 107.8° | 109.5° |
| N13 | C14 | N8 | 108.8° | 110.0° |
| N13 | C14 | H2 | 125.6° | 125.0° |
| N13 | C12 | C18 | 133.9° | 134.7° |
| N13 | C12 | C11 | 107.0° | 107.1° |
| C20 | S10 | C9 | 105.0° | 103.0° |
| S10 | C20 | H5 | 109.1° | 109.5° |
| S10 | C20 | H6 | 109.0° | 109.5° |
| C14 | N8 | C11 | 108.4° | 107.4° |
| C14 | N8 | C5 | 127.4° | 126.3° |
| N8 | C14 | H2 | 125.6° | 125.0° |
| S10 | C9 | C3 | 112.2° | 109.5° |
| S10 | C9 | H12 | 108.8° | 109.5° |
| S10 | C9 | H13 | 108.8° | 109.4° |
| N19 | C18 | C12 | 121.3° | 120.8° |
| N19 | C18 | N17 | 119.9° | 120.8° |
| C18 | N19 | H14 | 109.5° | 120.0° |
| C18 | N19 | H15 | 109.5° | 120.0° |
| C18 | C12 | C11 | 119.1° | 118.2° |
| C12 | C18 | N17 | 118.7° | 118.5° |
| C12 | C11 | N8 | 107.9° | 106.0° |
| C12 | C11 | N15 | 120.0° | 119.0° |
| O7 | C1 | C2 | 113.4° | 110.9° |
| O7 | C1 | C5 | 110.7° | 110.9° |
| O7 | C1 | H1 | 110.4° | 110.8° |
| C1 | O7 | H18 | 109.5° | 114.0° |
| C2 | C1 | C5 | 103.7° | 102.1° |
| C1 | C2 | C3 | 104.9° | 104.2° |
| C1 | C2 | O6 | 111.2° | 110.5° |
| C2 | C1 | H1 | 109.2° | 110.9° |
| C1 | C2 | H4 | 109.9° | 110.5° |
| C1 | C5 | N8 | 111.4° | 110.6° |
| C1 | C5 | O4 | 104.7° | 103.5° |
| C5 | C1 | H1 | 109.2° | 110.9° |
| C1 | C5 | H11 | 108.8° | 110.6° |
| C18 | N17 | C16 | 120.9° | 121.2° |
| C11 | N8 | C5 | 124.2° | 126.3° |
| N8 | C11 | N15 | 132.1° | 134.9° |
| N8 | C5 | O4 | 112.5° | 110.6° |
| N8 | C5 | H11 | 109.3° | 110.7° |
| C3 | C2 | O6 | 109.6° | 110.4° |
| C2 | C3 | C9 | 114.7° | 109.8° |
| C2 | C3 | O4 | 106.5° | 107.3° |
| C3 | C2 | H4 | 109.9° | 110.5° |
| C2 | C3 | H10 | 108.3° | 109.9° |
| O6 | C2 | H4 | 111.2° | 110.6° |
| C2 | O6 | H17 | 109.5° | 114.0° |
| C11 | N15 | C16 | 119.4° | 120.7° |
| C9 | C3 | O4 | 109.2° | 110.0° |
| C9 | C3 | H10 | 108.4° | 109.9° |
| C3 | C9 | H12 | 108.8° | 109.5° |
| C3 | C9 | H13 | 108.8° | 109.5° |
| C5 | O4 | C3 | 108.0° | 107.0° |
| O4 | C5 | H11 | 110.0° | 110.6° |
| O4 | C3 | H10 | 109.6° | 109.9° |
| N17 | C16 | N15 | 121.8° | 122.4° |
| N17 | C16 | H3 | 119.1° | 118.8° |
| N15 | C16 | H3 | 119.1° | 118.8° |
| H5 | C20 | H6 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H14 | N19 | H15 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C24 | C23 | C25 | 179.9° | 180.0° |
| CL1 | C24 | C23 | C22 | 179.9° | 179.9° |
| CL1 | C24 | C25 | C28 | 0.1° | 0.1° |
| CL1 | C24 | C25 | C26 | 179.7° | 179.8° |
| CL1 | C24 | C23 | H8 | 0.1° | 0.0° |
| O29 | C28 | C25 | C24 | 26.8° | 0.1° |
| O29 | C28 | C25 | O30 | 180.0° | 179.9° |
| O29 | C28 | C25 | C26 | 153.5° | 179.8° |
| O29 | C28 | O30 | H16 | 0.0° | 0.0° |
| C24 | C23 | C22 | H8 | 180.0° | 179.9° |
| C23 | C24 | C25 | C28 | 179.8° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.2° |
| C24 | C23 | C22 | C21 | 0.2° | 0.1° |
| C24 | C23 | C22 | H7 | 179.8° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.1° |
| C24 | C25 | C28 | C26 | 179.7° | 179.7° |
| C24 | C25 | C28 | O30 | 153.2° | 180.0° |
| C24 | C25 | C26 | C21 | 0.4° | 0.6° |
| C25 | C24 | C23 | H8 | 180.0° | 180.0° |
| C24 | C25 | C26 | H9 | 179.5° | 180.0° |
| C23 | C22 | C21 | H7 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.5° | 0.2° |
| C23 | C22 | C21 | C20 | 179.7° | 179.9° |
| C28 | C25 | C26 | C21 | 179.9° | 179.7° |
| C28 | C25 | C26 | H9 | 0.1° | 0.3° |
| C25 | C28 | O30 | H16 | 180.0° | 179.9° |
| O30 | C28 | C25 | C26 | 26.4° | 0.3° |
| C25 | C26 | C21 | C22 | 0.7° | 0.5° |
| C25 | C26 | C21 | H9 | 180.0° | 179.5° |
| C25 | C26 | C21 | C20 | 179.9° | 179.7° |
| C22 | C21 | C26 | C20 | 179.2° | 179.7° |
| C22 | C21 | C20 | S10 | 69.0° | 90.0° |
| C22 | C21 | C20 | H5 | 51.3° | 150.0° |
| C22 | C21 | C20 | H6 | 170.8° | 30.0° |
| C21 | C22 | C23 | H8 | 179.8° | 180.0° |
| C22 | C21 | C26 | H9 | 179.3° | 180.0° |
| C26 | C21 | C20 | S10 | 111.8° | 90.3° |
| C26 | C21 | C20 | H5 | 127.9° | 29.7° |
| C26 | C21 | C20 | H6 | 8.4° | 149.7° |
| C26 | C21 | C22 | H7 | 179.5° | 179.7° |
| C21 | C20 | S10 | H5 | 120.2° | 120.0° |
| C21 | C20 | S10 | H6 | 120.2° | 120.0° |
| C21 | C20 | S10 | C9 | 174.5° | 180.0° |
| C21 | C20 | H5 | H6 | 119.3° | 120.1° |
| C20 | C21 | C22 | H7 | 0.3° | 0.1° |
| C20 | C21 | C26 | H9 | 0.1° | 0.3° |
| N13 | C14 | N8 | H2 | 180.0° | 179.6° |
| C14 | N13 | C12 | C18 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 0.1° | 0.0° |
| N13 | C14 | N8 | C11 | 0.4° | 0.4° |
| N13 | C14 | N8 | C5 | 179.4° | 180.0° |
| C12 | N13 | C14 | N8 | 0.3° | 0.3° |
| N13 | C12 | C18 | N19 | 0.1° | 0.1° |
| N13 | C12 | C18 | C11 | 179.9° | 179.9° |
| N13 | C12 | C18 | N17 | 179.8° | 180.0° |
| N13 | C12 | C11 | N8 | 0.1° | 0.2° |
| N13 | C12 | C11 | N15 | 179.7° | 180.0° |
| C12 | N13 | C14 | H2 | 179.7° | 179.9° |
| C20 | S10 | C9 | C3 | 111.1° | 180.0° |
| S10 | C20 | H5 | H6 | 119.2° | 120.0° |
| C20 | S10 | C9 | H12 | 9.3° | 59.9° |
| C20 | S10 | C9 | H13 | 128.5° | 60.0° |
| C14 | N8 | C11 | C12 | 0.3° | 0.4° |
| C14 | N8 | C5 | C1 | 55.2° | 95.0° |
| C14 | N8 | C11 | C5 | 179.1° | 179.6° |
| C14 | N8 | C11 | N15 | 179.8° | 179.9° |
| C14 | N8 | C5 | O4 | 62.0° | 19.0° |
| C14 | N8 | C5 | H11 | 175.4° | 142.0° |
| S10 | C9 | C3 | C2 | 29.6° | 175.0° |
| S10 | C9 | C3 | H12 | 120.4° | 120.0° |
| S10 | C9 | C3 | H13 | 120.4° | 119.9° |
| S10 | C9 | C3 | O4 | 89.9° | 67.1° |
| C9 | S10 | C20 | H5 | 65.2° | 60.0° |
| C9 | S10 | C20 | H6 | 54.3° | 60.0° |
| S10 | C9 | C3 | H10 | 150.8° | 54.0° |
| S10 | C9 | H12 | H13 | 118.7° | 119.9° |
| N19 | C18 | C12 | N17 | 179.9° | 179.9° |
| N19 | C18 | C12 | C11 | 180.0° | 180.0° |
| N19 | C18 | N17 | C16 | 179.9° | 180.0° |
| C18 | N19 | H14 | H15 | 120.0° | 179.9° |
| C18 | C12 | C11 | N8 | 179.8° | 179.7° |
| C18 | C12 | C11 | N15 | 0.2° | 0.0° |
| C12 | C18 | N17 | C16 | 0.0° | 0.0° |
| C12 | C18 | N19 | H14 | 179.9° | 0.1° |
| C12 | C18 | N19 | H15 | 59.9° | 180.0° |
| C11 | C12 | C18 | N17 | 0.1° | 0.0° |
| C12 | C11 | N8 | N15 | 179.5° | 179.7° |
| C12 | C11 | N8 | C5 | 179.3° | 179.9° |
| C12 | C11 | N15 | C16 | 0.2° | 0.0° |
| O7 | C1 | C2 | C5 | 120.2° | 118.2° |
| O7 | C1 | C2 | H1 | 123.5° | 123.5° |
| O7 | C1 | C5 | H1 | 121.7° | 123.6° |
| O7 | C1 | C5 | N8 | 85.0° | 86.3° |
| O7 | C1 | C2 | C3 | 135.5° | 139.1° |
| O7 | C1 | C2 | O6 | 17.1° | 20.5° |
| O7 | C1 | C5 | O4 | 153.1° | 155.2° |
| O7 | C1 | C2 | H4 | 106.5° | 102.2° |
| O7 | C1 | C5 | H11 | 35.5° | 36.8° |
| C2 | C1 | C5 | H1 | 116.3° | 118.2° |
| C2 | C1 | C5 | N8 | 153.0° | 155.5° |
| C1 | C2 | C3 | O6 | 119.5° | 118.7° |
| C1 | C2 | C3 | H4 | 118.0° | 118.7° |
| C1 | C2 | O6 | H4 | 122.8° | 122.7° |
| C1 | C2 | C3 | C9 | 126.3° | 121.6° |
| C2 | C1 | C5 | O4 | 31.1° | 37.0° |
| C1 | C2 | C3 | O4 | 5.4° | 2.1° |
| C1 | C2 | C3 | H10 | 112.4° | 117.4° |
| C2 | C1 | C5 | H11 | 86.5° | 81.5° |
| C1 | C2 | O6 | H17 | 180.0° | 61.5° |
| C2 | C1 | O7 | H18 | 180.0° | 61.4° |
| C1 | C5 | N8 | C11 | 123.6° | 85.5° |
| C1 | C5 | N8 | O4 | 117.2° | 114.1° |
| C1 | C5 | N8 | H11 | 120.2° | 123.0° |
| C5 | C1 | C2 | C3 | 15.3° | 20.8° |
| C5 | C1 | C2 | O6 | 103.1° | 97.8° |
| C1 | C5 | O4 | H11 | 116.7° | 118.5° |
| C1 | C5 | O4 | C3 | 36.1° | 40.1° |
| C5 | C1 | C2 | H4 | 133.4° | 139.5° |
| C5 | C1 | O7 | H18 | 63.9° | 174.2° |
| C18 | N17 | C16 | N15 | 0.0° | 0.0° |
| C18 | N17 | C16 | H3 | 180.0° | 179.9° |
| N17 | C18 | N19 | H14 | 0.0° | 180.0° |
| N17 | C18 | N19 | H15 | 120.0° | 0.1° |
| C11 | N8 | C5 | O4 | 119.1° | 160.5° |
| N8 | C11 | N15 | C16 | 179.7° | 179.7° |
| C11 | N8 | C14 | H2 | 179.6° | 180.0° |
| C11 | N8 | C5 | H11 | 3.4° | 37.5° |
| C5 | N8 | C11 | N15 | 1.1° | 0.4° |
| N8 | C5 | O4 | H11 | 122.1° | 123.0° |
| N8 | C5 | O4 | C3 | 157.3° | 158.6° |
| N8 | C5 | C1 | H1 | 36.7° | 37.3° |
| C5 | N8 | C14 | H2 | 0.6° | 0.4° |
| C3 | C2 | O6 | H4 | 121.7° | 122.6° |
| C2 | C3 | C9 | O4 | 119.4° | 117.9° |
| C2 | C3 | C9 | H10 | 121.2° | 121.0° |
| C2 | C3 | O4 | C5 | 26.0° | 26.6° |
| C2 | C3 | O4 | H10 | 117.0° | 119.4° |
| C3 | C2 | C1 | H1 | 101.0° | 97.4° |
| C2 | C3 | C9 | H12 | 90.8° | 55.0° |
| C2 | C3 | C9 | H13 | 150.0° | 65.0° |
| C3 | C2 | O6 | H17 | 64.5° | 176.2° |
| O6 | C2 | C3 | C9 | 114.2° | 119.7° |
| O6 | C2 | C3 | O4 | 124.9° | 120.7° |
| O6 | C2 | C1 | H1 | 140.6° | 144.0° |
| O6 | C2 | C3 | H10 | 7.0° | 1.3° |
| C11 | N15 | C16 | N17 | 0.1° | 0.0° |
| C11 | N15 | C16 | H3 | 179.9° | 179.9° |
| C9 | C3 | O4 | C5 | 150.5° | 146.0° |
| C9 | C3 | O4 | H10 | 118.6° | 121.1° |
| C9 | C3 | C2 | H4 | 8.3° | 2.9° |
| C3 | C9 | H12 | H13 | 118.7° | 120.0° |
| O4 | C5 | C1 | H1 | 85.2° | 81.2° |
| C5 | O4 | C3 | H10 | 90.9° | 92.9° |
| O4 | C3 | C2 | H4 | 112.6° | 116.6° |
| C3 | O4 | C5 | H11 | 80.6° | 78.4° |
| O4 | C3 | C9 | H12 | 149.7° | 172.8° |
| O4 | C3 | C9 | H13 | 30.6° | 52.8° |
| N17 | C16 | N15 | H3 | 180.0° | 179.9° |
| H1 | C1 | C2 | H4 | 17.0° | 21.3° |
| H1 | C1 | C5 | H11 | 157.2° | 160.3° |
| H1 | C1 | O7 | H18 | 57.2° | 62.2° |
| H4 | C2 | C3 | H10 | 129.5° | 124.0° |
| H4 | C2 | O6 | H17 | 57.2° | 61.2° |
| H7 | C22 | C23 | H8 | 0.2° | 0.1° |
| H10 | C3 | C9 | H12 | 30.4° | 66.0° |
| H10 | C3 | C9 | H13 | 88.8° | 174.0° |
