A1AHG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O33 | S12 | doub | 1.42Å | 1.58Å | |
| O34 | S12 | doub | 1.42Å | 1.58Å | |
| O32 | S12 | sing | 1.52Å | 1.58Å | |
| S12 | C09 | sing | 1.76Å | 1.90Å | |
| C09 | C08 | doub | 1.39Å | 1.47Å | Aromatic |
| C09 | C10 | sing | 1.36Å | 1.46Å | Aromatic |
| C08 | C07 | sing | 1.36Å | 1.46Å | Aromatic |
| C10 | C06 | doub | 1.40Å | 1.49Å | Aromatic |
| C07 | C05 | doub | 1.40Å | 1.49Å | Aromatic |
| C06 | C05 | sing | 1.42Å | 1.43Å | Aromatic |
| C06 | C01 | sing | 1.41Å | 1.49Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.50Å | Aromatic |
| C01 | C02 | doub | 1.36Å | 1.46Å | Aromatic |
| C04 | O13 | sing | 1.36Å | 1.47Å | |
| C04 | C03 | doub | 1.40Å | 1.46Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.46Å | Aromatic |
| C02 | S11 | sing | 1.76Å | 1.90Å | |
| C03 | N14 | sing | 1.36Å | 1.53Å | |
| O36 | S11 | doub | 1.42Å | 1.58Å | |
| S11 | O37 | doub | 1.42Å | 1.58Å | |
| S11 | O35 | sing | 1.52Å | 1.58Å | |
| N14 | N15 | doub | 1.29Å | 1.27Å | |
| N15 | C16 | sing | 1.37Å | 1.53Å | |
| C16 | C17 | doub | 1.40Å | 1.45Å | Aromatic |
| C16 | C21 | sing | 1.40Å | 1.45Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.46Å | Aromatic |
| C21 | C20 | doub | 1.37Å | 1.45Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.45Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.60Å | |
| C22 | N23 | doub | 1.29Å | 1.40Å | Aromatic |
| C22 | S26 | sing | 1.76Å | 1.78Å | Aromatic |
| N23 | C24 | sing | 1.34Å | 1.47Å | Aromatic |
| S26 | C25 | sing | 1.76Å | 1.80Å | Aromatic |
| C24 | C25 | doub | 1.40Å | 1.45Å | Aromatic |
| C24 | C27 | sing | 1.41Å | 1.48Å | Aromatic |
| C25 | C30 | sing | 1.39Å | 1.47Å | Aromatic |
| C27 | C28 | doub | 1.36Å | 1.45Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.47Å | Aromatic |
| C28 | C29 | sing | 1.39Å | 1.47Å | Aromatic |
| C29 | C31 | sing | 1.51Å | 1.60Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C30 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| O13 | H15 | sing | 0.97Å | 0.95Å | |
| O32 | H16 | sing | 0.97Å | 0.95Å | |
| O35 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O33 | S12 | O34 | 110.6° | 123.1° |
| O33 | S12 | O32 | 100.2° | 106.4° |
| O33 | S12 | C09 | 110.5° | 106.4° |
| O34 | S12 | O32 | 112.0° | 106.4° |
| O34 | S12 | C09 | 111.3° | 106.4° |
| O32 | S12 | C09 | 111.7° | 107.2° |
| S12 | O32 | H16 | 109.5° | 114.0° |
| S12 | C09 | C08 | 120.4° | 119.5° |
| S12 | C09 | C10 | 119.8° | 119.5° |
| C08 | C09 | C10 | 119.8° | 121.0° |
| C09 | C08 | C07 | 120.1° | 120.9° |
| C09 | C08 | H3 | 120.0° | 119.6° |
| C09 | C10 | C06 | 120.1° | 119.7° |
| C09 | C10 | H4 | 120.0° | 120.1° |
| C08 | C07 | C05 | 120.2° | 119.7° |
| C08 | C07 | H2 | 119.9° | 120.2° |
| C07 | C08 | H3 | 119.9° | 119.5° |
| C10 | C06 | C05 | 120.3° | 119.3° |
| C10 | C06 | C01 | 119.8° | 120.9° |
| C06 | C10 | H4 | 119.9° | 120.2° |
| C07 | C05 | C06 | 119.6° | 119.4° |
| C07 | C05 | C04 | 120.3° | 121.1° |
| C05 | C07 | H2 | 119.9° | 120.1° |
| C05 | C06 | C01 | 119.9° | 119.8° |
| C06 | C05 | C04 | 120.1° | 119.5° |
| C06 | C01 | C02 | 119.9° | 120.2° |
| C06 | C01 | H1 | 120.0° | 119.9° |
| C05 | C04 | O13 | 119.5° | 120.4° |
| C05 | C04 | C03 | 119.8° | 119.3° |
| C01 | C02 | C03 | 120.5° | 121.0° |
| C01 | C02 | S11 | 120.0° | 119.5° |
| C02 | C01 | H1 | 120.1° | 119.9° |
| O13 | C04 | C03 | 120.7° | 120.3° |
| C04 | O13 | H15 | 109.5° | 114.0° |
| C04 | C03 | C02 | 119.7° | 120.3° |
| C04 | C03 | N14 | 122.6° | 119.8° |
| C03 | C02 | S11 | 119.5° | 119.5° |
| C02 | C03 | N14 | 117.7° | 119.9° |
| C02 | S11 | O36 | 111.1° | 106.4° |
| C02 | S11 | O37 | 110.4° | 106.4° |
| C02 | S11 | O35 | 111.4° | 107.2° |
| C03 | N14 | N15 | 123.8° | 120.0° |
| O36 | S11 | O37 | 111.4° | 123.1° |
| O36 | S11 | O35 | 101.2° | 106.4° |
| O37 | S11 | O35 | 111.0° | 106.4° |
| S11 | O35 | H17 | 109.5° | 114.1° |
| N14 | N15 | C16 | 117.6° | 120.0° |
| N15 | C16 | C17 | 120.8° | 120.0° |
| N15 | C16 | C21 | 119.3° | 120.0° |
| C17 | C16 | C21 | 119.9° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H5 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.2° | 119.9° |
| C16 | C21 | H8 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H5 | 120.0° | 120.0° |
| C17 | C18 | H6 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.1° |
| C21 | C20 | H7 | 120.0° | 119.9° |
| C20 | C21 | H8 | 119.9° | 120.1° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | C22 | 120.5° | 120.0° |
| C19 | C18 | H6 | 119.9° | 120.0° |
| C20 | C19 | C22 | 119.6° | 120.0° |
| C19 | C20 | H7 | 120.0° | 120.0° |
| C19 | C22 | N23 | 126.7° | 124.9° |
| C19 | C22 | S26 | 126.1° | 124.8° |
| N23 | C22 | S26 | 107.2° | 110.3° |
| C22 | N23 | C24 | 115.7° | 118.0° |
| C22 | S26 | C25 | 97.3° | 90.4° |
| N23 | C24 | C25 | 114.9° | 112.9° |
| N23 | C24 | C27 | 125.1° | 128.8° |
| S26 | C25 | C24 | 104.9° | 108.4° |
| S26 | C25 | C30 | 135.1° | 131.3° |
| C25 | C24 | C27 | 119.9° | 118.3° |
| C24 | C25 | C30 | 120.0° | 120.3° |
| C24 | C27 | C28 | 120.1° | 120.6° |
| C24 | C27 | H9 | 119.9° | 119.7° |
| C25 | C30 | C29 | 120.1° | 120.0° |
| C25 | C30 | H11 | 120.0° | 120.0° |
| C27 | C28 | C29 | 120.0° | 120.7° |
| C28 | C27 | H9 | 119.9° | 119.7° |
| C27 | C28 | H10 | 120.0° | 119.6° |
| C30 | C29 | C28 | 119.9° | 120.1° |
| C30 | C29 | C31 | 120.1° | 120.0° |
| C29 | C30 | H11 | 119.9° | 120.0° |
| C28 | C29 | C31 | 120.0° | 120.0° |
| C29 | C28 | H10 | 120.0° | 119.7° |
| C29 | C31 | H12 | 109.5° | 109.5° |
| C29 | C31 | H13 | 109.4° | 109.4° |
| C29 | C31 | H14 | 109.4° | 109.5° |
| H12 | C31 | H13 | 109.5° | 109.5° |
| H12 | C31 | H14 | 109.5° | 109.5° |
| H13 | C31 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O33 | S12 | O34 | O32 | 110.8° | 122.9° |
| O33 | S12 | O34 | C09 | 123.3° | 123.0° |
| O33 | S12 | O32 | C09 | 117.1° | 113.6° |
| O33 | S12 | C09 | C08 | 94.8° | 156.5° |
| O33 | S12 | C09 | C10 | 84.7° | 23.8° |
| O33 | S12 | O32 | H16 | 0.0° | 66.4° |
| O34 | S12 | O32 | C09 | 125.7° | 113.6° |
| O34 | S12 | C09 | C08 | 28.6° | 23.6° |
| O34 | S12 | C09 | C10 | 152.0° | 156.7° |
| O34 | S12 | O32 | H16 | 117.3° | 66.4° |
| O32 | S12 | C09 | C08 | 154.6° | 90.0° |
| O32 | S12 | C09 | C10 | 25.9° | 89.7° |
| S12 | C09 | C08 | C10 | 179.5° | 179.7° |
| S12 | C09 | C08 | C07 | 179.8° | 179.9° |
| S12 | C09 | C10 | C06 | 179.7° | 180.0° |
| S12 | C09 | C08 | H3 | 0.2° | 0.0° |
| S12 | C09 | C10 | H4 | 0.3° | 0.2° |
| C09 | S12 | O32 | H16 | 117.1° | 180.0° |
| C09 | C08 | C07 | H3 | 180.0° | 179.9° |
| C08 | C09 | C10 | C06 | 0.3° | 0.3° |
| C09 | C08 | C07 | C05 | 0.2° | 0.1° |
| C09 | C08 | C07 | H2 | 179.8° | 180.0° |
| C08 | C09 | C10 | H4 | 179.8° | 179.9° |
| C10 | C09 | C08 | C07 | 0.4° | 0.4° |
| C09 | C10 | C06 | H4 | 180.0° | 179.7° |
| C09 | C10 | C06 | C05 | 0.0° | 0.0° |
| C09 | C10 | C06 | C01 | 179.9° | 179.4° |
| C10 | C09 | C08 | H3 | 179.6° | 179.7° |
| C08 | C07 | C05 | H2 | 180.0° | 179.9° |
| C08 | C07 | C05 | C06 | 0.0° | 0.2° |
| C08 | C07 | C05 | C04 | 179.9° | 179.9° |
| C10 | C06 | C05 | C07 | 0.1° | 0.3° |
| C10 | C06 | C05 | C01 | 179.9° | 179.5° |
| C10 | C06 | C05 | C04 | 180.0° | 180.0° |
| C10 | C06 | C01 | C02 | 179.9° | 180.0° |
| C10 | C06 | C01 | H1 | 0.0° | 0.3° |
| C07 | C05 | C06 | C04 | 179.9° | 179.7° |
| C07 | C05 | C06 | C01 | 180.0° | 179.7° |
| C07 | C05 | C04 | O13 | 0.0° | 0.0° |
| C07 | C05 | C04 | C03 | 180.0° | 180.0° |
| C05 | C07 | C08 | H3 | 179.8° | 180.0° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C06 | C05 | C04 | O13 | 179.9° | 179.8° |
| C06 | C05 | C04 | C03 | 0.1° | 0.3° |
| C05 | C06 | C01 | H1 | 180.0° | 179.7° |
| C06 | C05 | C07 | H2 | 180.0° | 179.7° |
| C05 | C06 | C10 | H4 | 180.0° | 179.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.5° |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C06 | C01 | C02 | C03 | 0.0° | 0.3° |
| C06 | C01 | C02 | S11 | 180.0° | 179.8° |
| C01 | C06 | C10 | H4 | 0.1° | 0.3° |
| C05 | C04 | O13 | C03 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | N14 | 180.0° | 180.0° |
| C04 | C05 | C07 | H2 | 0.1° | 0.0° |
| C05 | C04 | O13 | H15 | 180.0° | 90.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | S11 | 180.0° | 180.0° |
| C01 | C02 | C03 | N14 | 180.0° | 180.0° |
| C01 | C02 | S11 | O36 | 23.6° | 83.5° |
| C01 | C02 | S11 | O37 | 100.5° | 143.5° |
| C01 | C02 | S11 | O35 | 135.7° | 30.0° |
| O13 | C04 | C03 | C02 | 180.0° | 180.0° |
| O13 | C04 | C03 | N14 | 0.0° | 0.0° |
| C04 | C03 | C02 | N14 | 180.0° | 180.0° |
| C04 | C03 | C02 | S11 | 180.0° | 180.0° |
| C04 | C03 | N14 | N15 | 0.1° | 0.0° |
| C03 | C04 | O13 | H15 | 0.0° | 90.0° |
| C03 | C02 | S11 | O36 | 156.3° | 96.5° |
| C03 | C02 | S11 | O37 | 79.5° | 36.4° |
| C03 | C02 | S11 | O35 | 44.3° | 150.0° |
| C02 | C03 | N14 | N15 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 180.0° | 180.0° |
| S11 | C02 | C03 | N14 | 0.1° | 0.0° |
| C02 | S11 | O36 | O37 | 123.6° | 123.0° |
| C02 | S11 | O36 | O35 | 118.4° | 114.1° |
| C02 | S11 | O37 | O35 | 124.1° | 114.1° |
| S11 | C02 | C01 | H1 | 0.0° | 0.0° |
| C02 | S11 | O35 | H17 | 118.1° | 180.0° |
| C03 | N14 | N15 | C16 | 180.0° | 180.0° |
| O36 | S11 | O37 | O35 | 112.0° | 122.9° |
| O36 | S11 | O35 | H17 | 0.0° | 66.5° |
| O37 | S11 | O35 | H17 | 118.4° | 66.4° |
| N14 | N15 | C16 | C17 | 179.9° | 179.9° |
| N14 | N15 | C16 | C21 | 0.0° | 0.2° |
| N15 | C16 | C17 | C21 | 179.9° | 179.7° |
| N15 | C16 | C17 | C18 | 179.9° | 179.7° |
| N15 | C16 | C21 | C20 | 180.0° | 179.8° |
| N15 | C16 | C17 | H5 | 0.1° | 0.3° |
| N15 | C16 | C21 | H8 | 0.1° | 0.2° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.1° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H6 | 179.9° | 180.0° |
| C17 | C16 | C21 | H8 | 179.9° | 179.9° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | H8 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.1° |
| C21 | C16 | C17 | H5 | 179.9° | 180.0° |
| C16 | C21 | C20 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | C22 | 179.9° | 179.9° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | C22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 179.9° | 180.0° |
| C18 | C19 | C22 | N23 | 179.0° | 0.0° |
| C18 | C19 | C22 | S26 | 1.0° | 179.7° |
| C19 | C18 | C17 | H5 | 179.9° | 180.0° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C20 | C19 | C22 | N23 | 1.0° | 180.0° |
| C20 | C19 | C22 | S26 | 179.0° | 0.3° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C19 | C22 | N23 | S26 | 180.0° | 179.7° |
| C19 | C22 | N23 | C24 | 180.0° | 180.0° |
| C19 | C22 | S26 | C25 | 180.0° | 180.0° |
| C22 | C19 | C18 | H6 | 0.1° | 0.0° |
| C22 | C19 | C20 | H7 | 0.0° | 0.0° |
| N23 | C22 | S26 | C25 | 0.0° | 0.3° |
| C22 | N23 | C24 | C25 | 0.0° | 0.1° |
| C22 | N23 | C24 | C27 | 180.0° | 179.8° |
| S26 | C22 | N23 | C24 | 0.0° | 0.3° |
| C22 | S26 | C25 | C24 | 0.0° | 0.2° |
| C22 | S26 | C25 | C30 | 180.0° | 179.8° |
| N23 | C24 | C25 | S26 | 0.0° | 0.1° |
| N23 | C24 | C25 | C27 | 180.0° | 179.9° |
| N23 | C24 | C25 | C30 | 180.0° | 179.8° |
| N23 | C24 | C27 | C28 | 180.0° | 179.8° |
| N23 | C24 | C27 | H9 | 0.0° | 0.2° |
| S26 | C25 | C24 | C30 | 180.0° | 180.0° |
| S26 | C25 | C24 | C27 | 180.0° | 180.0° |
| S26 | C25 | C30 | C29 | 180.0° | 179.9° |
| S26 | C25 | C30 | H11 | 0.0° | 0.1° |
| C25 | C24 | C27 | C28 | 0.0° | 0.0° |
| C24 | C25 | C30 | C29 | 0.0° | 0.0° |
| C25 | C24 | C27 | H9 | 180.0° | 180.0° |
| C24 | C25 | C30 | H11 | 180.0° | 180.0° |
| C27 | C24 | C25 | C30 | 0.0° | 0.0° |
| C24 | C27 | C28 | H9 | 180.0° | 180.0° |
| C24 | C27 | C28 | C29 | 0.0° | 0.0° |
| C24 | C27 | C28 | H10 | 180.0° | 179.9° |
| C25 | C30 | C29 | H11 | 180.0° | 180.0° |
| C25 | C30 | C29 | C28 | 0.0° | 0.1° |
| C25 | C30 | C29 | C31 | 179.9° | 179.9° |
| C27 | C28 | C29 | C30 | 0.0° | 0.1° |
| C27 | C28 | C29 | H10 | 180.0° | 179.9° |
| C27 | C28 | C29 | C31 | 179.9° | 179.9° |
| C30 | C29 | C28 | C31 | 179.9° | 180.0° |
| C30 | C29 | C28 | H10 | 180.0° | 180.0° |
| C30 | C29 | C31 | H12 | 90.0° | 90.0° |
| C30 | C29 | C31 | H13 | 150.0° | 30.0° |
| C30 | C29 | C31 | H14 | 30.1° | 150.0° |
| C29 | C28 | C27 | H9 | 180.0° | 180.0° |
| C28 | C29 | C30 | H11 | 180.0° | 179.9° |
| C28 | C29 | C31 | H12 | 90.0° | 90.0° |
| C28 | C29 | C31 | H13 | 30.0° | 150.0° |
| C28 | C29 | C31 | H14 | 150.0° | 30.0° |
| C31 | C29 | C28 | H10 | 0.1° | 0.0° |
| C31 | C29 | C30 | H11 | 0.0° | 0.1° |
| C29 | C31 | H12 | H13 | 120.0° | 120.0° |
| C29 | C31 | H12 | H14 | 120.0° | 120.0° |
| C29 | C31 | H13 | H14 | 120.0° | 120.0° |
| H2 | C07 | C08 | H3 | 0.2° | 0.1° |
| H5 | C17 | C18 | H6 | 0.1° | 0.0° |
| H7 | C20 | C21 | H8 | 0.0° | 0.1° |
| H9 | C27 | C28 | H10 | 0.0° | 0.1° |
| H12 | C31 | H13 | H14 | 120.0° | 120.0° |
