A1ER2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C6 | doub | 1.22Å | 1.23Å | |
| C6 | N8 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | sing | 1.48Å | 1.51Å | |
| CL21 | C20 | sing | 1.74Å | 1.74Å | |
| C19 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| N8 | C9 | sing | 1.46Å | 1.44Å | |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | N23 | sing | 1.39Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| N23 | C24 | sing | 1.39Å | 1.43Å | |
| O31 | C30 | doub | 1.22Å | 1.27Å | |
| O13 | C12 | doub | 1.22Å | 1.26Å | |
| C2 | C1 | sing | 1.53Å | 1.46Å | |
| N11 | C12 | sing | 1.35Å | 1.34Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.48Å | |
| C30 | C29 | sing | 1.47Å | 1.51Å | |
| C30 | O32 | sing | 1.35Å | 1.27Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.30Å | |
| C26 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | O17 | doub | 1.21Å | 1.26Å | |
| C16 | O18 | sing | 1.35Å | 1.29Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| N11 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| O32 | H20 | sing | 0.97Å | 0.95Å | |
| N8 | H21 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C6 | N8 | 118.8° | 120.0° |
| O7 | C6 | C5 | 120.0° | 120.1° |
| N8 | C6 | C5 | 120.7° | 120.0° |
| C6 | N8 | C9 | 125.1° | 120.0° |
| C6 | N8 | H21 | 117.5° | 120.0° |
| C6 | C5 | C19 | 115.5° | 120.1° |
| C6 | C5 | C4 | 125.3° | 120.0° |
| CL21 | C20 | C19 | 119.1° | 120.0° |
| CL21 | C20 | C22 | 118.9° | 120.0° |
| C5 | C19 | C20 | 120.1° | 119.9° |
| C19 | C5 | C4 | 118.9° | 119.9° |
| C5 | C19 | H16 | 120.0° | 120.0° |
| C19 | C20 | C22 | 121.7° | 120.0° |
| C20 | C19 | H16 | 120.0° | 120.0° |
| N8 | C9 | C10 | 115.6° | 109.5° |
| N8 | C9 | H12 | 107.9° | 109.5° |
| C9 | N8 | H21 | 117.4° | 120.0° |
| N8 | C9 | H22 | 107.9° | 109.5° |
| C5 | C4 | C3 | 121.3° | 119.9° |
| C5 | C4 | H1 | 119.3° | 120.0° |
| C20 | C22 | C3 | 118.8° | 120.1° |
| C20 | C22 | N23 | 121.8° | 119.9° |
| C4 | C3 | C22 | 119.2° | 120.1° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C3 | C4 | H1 | 119.3° | 120.1° |
| C3 | C22 | N23 | 119.4° | 120.0° |
| C22 | C3 | C2 | 120.7° | 119.9° |
| C22 | N23 | C24 | 128.6° | 120.0° |
| C22 | N23 | H17 | 115.7° | 120.0° |
| C9 | C10 | N11 | 106.9° | 109.5° |
| C9 | C10 | H2 | 110.1° | 109.5° |
| C9 | C10 | H3 | 110.1° | 109.5° |
| C10 | C9 | H12 | 107.9° | 109.4° |
| C10 | C9 | H22 | 107.9° | 109.5° |
| C3 | C2 | C1 | 119.0° | 109.4° |
| C3 | C2 | H10 | 107.1° | 109.5° |
| C3 | C2 | H11 | 107.0° | 109.5° |
| C10 | N11 | C12 | 120.7° | 120.0° |
| N11 | C10 | H2 | 110.1° | 109.5° |
| N11 | C10 | H3 | 110.1° | 109.5° |
| C10 | N11 | H13 | 119.6° | 120.0° |
| N23 | C24 | C25 | 121.9° | 120.2° |
| N23 | C24 | C29 | 119.0° | 120.1° |
| C24 | N23 | H17 | 115.7° | 120.0° |
| O31 | C30 | C29 | 115.6° | 120.0° |
| O31 | C30 | O32 | 125.9° | 120.0° |
| O13 | C12 | N11 | 122.0° | 120.0° |
| O13 | C12 | C14 | 122.6° | 120.0° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C1 | C2 | H10 | 107.0° | 109.5° |
| C1 | C2 | H11 | 107.0° | 109.5° |
| N11 | C12 | C14 | 115.4° | 120.0° |
| C12 | N11 | H13 | 119.7° | 120.0° |
| C25 | C24 | C29 | 119.1° | 119.7° |
| C24 | C25 | C26 | 120.6° | 120.1° |
| C24 | C25 | H18 | 119.7° | 120.0° |
| C24 | C29 | C30 | 121.2° | 120.3° |
| C24 | C29 | C28 | 119.4° | 119.5° |
| C12 | C14 | C15 | 122.9° | 120.0° |
| C12 | C14 | H14 | 118.6° | 120.0° |
| C29 | C30 | O32 | 118.5° | 120.0° |
| C30 | C29 | C28 | 119.3° | 120.2° |
| C30 | O32 | H20 | 109.5° | 117.0° |
| C25 | C26 | C27 | 120.3° | 120.4° |
| C25 | C26 | H5 | 119.8° | 119.8° |
| C26 | C25 | H18 | 119.7° | 120.0° |
| C29 | C28 | C27 | 120.5° | 120.0° |
| C29 | C28 | H6 | 119.8° | 120.0° |
| C14 | C15 | C16 | 125.7° | 120.0° |
| C14 | C15 | H4 | 117.1° | 120.0° |
| C15 | C14 | H14 | 118.5° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.3° |
| C27 | C26 | H5 | 119.8° | 119.8° |
| C26 | C27 | H19 | 120.0° | 119.8° |
| C27 | C28 | H6 | 119.7° | 120.0° |
| C28 | C27 | H19 | 120.0° | 119.8° |
| C15 | C16 | O17 | 117.6° | 120.0° |
| C15 | C16 | O18 | 117.0° | 120.0° |
| C16 | C15 | H4 | 117.1° | 120.0° |
| O17 | C16 | O18 | 125.4° | 120.0° |
| C16 | O18 | H15 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C6 | N8 | C5 | 172.1° | 179.9° |
| O7 | C6 | C5 | C19 | 0.1° | 180.0° |
| O7 | C6 | N8 | C9 | 83.7° | 0.0° |
| O7 | C6 | C5 | C4 | 173.5° | 0.1° |
| O7 | C6 | N8 | H21 | 96.3° | 179.9° |
| N8 | C6 | C5 | C19 | 171.9° | 0.0° |
| C6 | N8 | C9 | H21 | 180.0° | 179.9° |
| N8 | C6 | C5 | C4 | 1.6° | 180.0° |
| C6 | N8 | C9 | C10 | 179.5° | 180.0° |
| C6 | N8 | C9 | H12 | 58.6° | 60.0° |
| C6 | N8 | C9 | H22 | 59.5° | 60.0° |
| C6 | C5 | C19 | C4 | 173.9° | 179.9° |
| C6 | C5 | C19 | C20 | 173.1° | 179.9° |
| C5 | C6 | N8 | C9 | 88.4° | 180.0° |
| C6 | C5 | C4 | C3 | 172.3° | 180.0° |
| C6 | C5 | C4 | H1 | 7.7° | 0.2° |
| C6 | C5 | C19 | H16 | 6.9° | 0.1° |
| C5 | C6 | N8 | H21 | 91.6° | 0.0° |
| CL21 | C20 | C19 | C5 | 173.5° | 179.8° |
| CL21 | C20 | C19 | C22 | 174.0° | 179.5° |
| CL21 | C20 | C22 | C3 | 172.5° | 180.0° |
| CL21 | C20 | C22 | N23 | 8.3° | 0.5° |
| CL21 | C20 | C19 | H16 | 6.4° | 0.2° |
| C5 | C19 | C20 | H16 | 180.0° | 180.0° |
| C5 | C19 | C20 | C22 | 0.4° | 0.3° |
| C19 | C5 | C4 | C3 | 0.9° | 0.0° |
| C19 | C5 | C4 | H1 | 179.1° | 179.8° |
| C20 | C19 | C5 | C4 | 0.8° | 0.0° |
| C19 | C20 | C22 | C3 | 1.5° | 0.5° |
| C19 | C20 | C22 | N23 | 177.7° | 180.0° |
| N8 | C9 | C10 | H12 | 120.9° | 120.0° |
| N8 | C9 | C10 | H22 | 120.9° | 120.0° |
| N8 | C9 | C10 | N11 | 122.6° | 180.0° |
| N8 | C9 | C10 | H2 | 117.8° | 60.0° |
| N8 | C9 | C10 | H3 | 2.9° | 60.0° |
| N8 | C9 | H12 | H22 | 117.2° | 120.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C22 | 0.2° | 0.2° |
| C5 | C4 | C3 | C2 | 172.8° | 179.8° |
| C4 | C5 | C19 | H16 | 179.2° | 180.0° |
| C20 | C22 | C3 | C4 | 1.3° | 0.4° |
| C20 | C22 | C3 | N23 | 179.2° | 179.6° |
| C20 | C22 | C3 | C2 | 171.6° | 179.5° |
| C20 | C22 | N23 | C24 | 94.8° | 15.8° |
| C22 | C20 | C19 | H16 | 179.6° | 179.7° |
| C20 | C22 | N23 | H17 | 85.2° | 164.2° |
| C4 | C3 | C22 | C2 | 172.9° | 179.9° |
| C4 | C3 | C22 | N23 | 177.9° | 180.0° |
| C4 | C3 | C2 | C1 | 65.8° | 95.0° |
| C4 | C3 | C2 | H10 | 55.6° | 145.1° |
| C4 | C3 | C2 | H11 | 172.9° | 25.0° |
| C3 | C22 | N23 | C24 | 84.4° | 163.8° |
| C22 | C3 | C2 | C1 | 121.4° | 84.9° |
| C22 | C3 | C4 | H1 | 179.8° | 180.0° |
| C22 | C3 | C2 | H10 | 117.2° | 35.0° |
| C22 | C3 | C2 | H11 | 0.0° | 155.1° |
| C3 | C22 | N23 | H17 | 95.6° | 16.2° |
| N23 | C22 | C3 | C2 | 9.2° | 0.1° |
| C22 | N23 | C24 | H17 | 180.0° | 180.0° |
| C22 | N23 | C24 | C25 | 32.8° | 109.4° |
| C22 | N23 | C24 | C29 | 150.2° | 70.3° |
| C9 | C10 | N11 | H2 | 119.6° | 120.0° |
| C9 | C10 | N11 | H3 | 119.6° | 120.0° |
| C9 | C10 | N11 | C12 | 70.7° | 180.0° |
| C9 | C10 | H2 | H3 | 121.2° | 120.0° |
| C10 | C9 | H12 | H22 | 117.2° | 120.0° |
| C9 | C10 | N11 | H13 | 109.3° | 0.0° |
| C10 | C9 | N8 | H21 | 0.5° | 0.1° |
| C3 | C2 | C1 | H10 | 121.4° | 120.0° |
| C3 | C2 | C1 | H11 | 121.3° | 120.0° |
| C2 | C3 | C4 | H1 | 7.2° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H8 | 60.0° | 60.0° |
| C3 | C2 | C1 | H9 | 60.0° | 60.0° |
| C3 | C2 | H10 | H11 | 115.7° | 120.0° |
| C10 | N11 | C12 | O13 | 0.6° | 0.0° |
| C10 | N11 | C12 | H13 | 180.0° | 180.0° |
| C10 | N11 | C12 | C14 | 177.7° | 180.0° |
| N11 | C10 | H2 | H3 | 121.2° | 120.0° |
| N11 | C10 | C9 | H12 | 1.7° | 60.0° |
| N11 | C10 | C9 | H22 | 116.5° | 60.0° |
| N23 | C24 | C25 | C29 | 177.0° | 179.7° |
| N23 | C24 | C29 | C30 | 7.0° | 0.3° |
| N23 | C24 | C25 | C26 | 176.7° | 179.8° |
| N23 | C24 | C29 | C28 | 176.6° | 179.7° |
| N23 | C24 | C25 | H18 | 3.3° | 0.3° |
| O31 | C30 | C29 | C24 | 13.6° | 5.0° |
| O31 | C30 | C29 | O32 | 177.3° | 179.9° |
| O31 | C30 | C29 | C28 | 170.0° | 175.0° |
| O31 | C30 | O32 | H20 | 0.0° | 0.0° |
| O13 | C12 | N11 | C14 | 178.3° | 179.9° |
| O13 | C12 | C14 | C15 | 136.9° | 0.1° |
| O13 | C12 | N11 | H13 | 179.4° | 179.9° |
| O13 | C12 | C14 | H14 | 43.1° | 179.9° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C1 | C2 | H10 | H11 | 115.7° | 120.0° |
| N11 | C12 | C14 | C15 | 41.4° | 180.0° |
| C12 | N11 | C10 | H2 | 169.7° | 60.0° |
| C12 | N11 | C10 | H3 | 48.9° | 60.0° |
| N11 | C12 | C14 | H14 | 138.6° | 0.0° |
| C25 | C24 | C29 | C30 | 175.8° | 180.0° |
| C24 | C25 | C26 | H18 | 180.0° | 179.9° |
| C25 | C24 | C29 | C28 | 0.5° | 0.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.0° |
| C24 | C25 | C26 | H5 | 179.9° | 180.0° |
| C25 | C24 | N23 | H17 | 147.2° | 70.6° |
| C24 | C29 | C30 | C28 | 176.3° | 180.0° |
| C24 | C29 | C30 | O32 | 163.7° | 175.0° |
| C29 | C24 | C25 | C26 | 0.3° | 0.0° |
| C24 | C29 | C28 | C27 | 0.5° | 0.0° |
| C24 | C29 | C28 | H6 | 179.5° | 180.0° |
| C29 | C24 | N23 | H17 | 29.8° | 109.7° |
| C29 | C24 | C25 | H18 | 179.7° | 179.9° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 179.3° | 179.9° |
| C12 | C14 | C15 | H4 | 0.8° | 0.0° |
| C14 | C12 | N11 | H13 | 2.3° | 0.0° |
| C30 | C29 | C28 | C27 | 175.9° | 180.0° |
| C30 | C29 | C28 | H6 | 4.1° | 0.0° |
| C29 | C30 | O32 | H20 | 177.0° | 179.9° |
| O32 | C30 | C29 | C28 | 12.7° | 5.0° |
| C25 | C26 | C27 | H5 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C25 | C26 | C27 | H19 | 179.9° | 180.0° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C29 | C28 | C27 | H6 | 180.0° | 180.0° |
| C29 | C28 | C27 | H19 | 179.7° | 180.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | O17 | 16.0° | 0.0° |
| C14 | C15 | C16 | O18 | 165.2° | 180.0° |
| C26 | C27 | C28 | H19 | 180.0° | 180.0° |
| C26 | C27 | C28 | H6 | 179.7° | 180.0° |
| C27 | C26 | C25 | H18 | 179.9° | 179.9° |
| C28 | C27 | C26 | H5 | 180.0° | 180.0° |
| C15 | C16 | O17 | O18 | 178.7° | 180.0° |
| C16 | C15 | C14 | H14 | 0.7° | 0.0° |
| C15 | C16 | O18 | H15 | 178.7° | 180.0° |
| O17 | C16 | C15 | H4 | 164.0° | 180.0° |
| O17 | C16 | O18 | H15 | 0.0° | 0.0° |
| O18 | C16 | C15 | H4 | 14.7° | 0.1° |
| H2 | C10 | C9 | H12 | 121.3° | 60.0° |
| H2 | C10 | N11 | H13 | 10.3° | 120.0° |
| H2 | C10 | C9 | H22 | 3.1° | 180.0° |
| H3 | C10 | C9 | H12 | 118.0° | 180.0° |
| H3 | C10 | N11 | H13 | 131.1° | 120.0° |
| H3 | C10 | C9 | H22 | 123.9° | 60.0° |
| H4 | C15 | C14 | H14 | 179.3° | 180.0° |
| H5 | C26 | C25 | H18 | 0.1° | 0.0° |
| H5 | C26 | C27 | H19 | 0.1° | 0.0° |
| H6 | C28 | C27 | H19 | 0.3° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | C2 | H10 | 58.6° | 60.1° |
| H7 | C1 | C2 | H11 | 58.7° | 60.0° |
| H8 | C1 | C2 | H10 | 178.6° | 60.0° |
| H8 | C1 | C2 | H11 | 61.3° | 179.9° |
| H9 | C1 | C2 | H10 | 61.4° | 180.0° |
| H9 | C1 | C2 | H11 | 178.7° | 59.9° |
| H12 | C9 | N8 | H21 | 121.4° | 120.0° |
| H21 | N8 | C9 | H22 | 120.4° | 119.9° |
