A1AB1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | O31 | sing | 1.43Å | 1.43Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C29 | O28 | sing | 1.43Å | 1.43Å | |
| O28 | C15 | sing | 1.36Å | 1.36Å | |
| C33 | O32 | sing | 1.43Å | 1.43Å | |
| F27 | C3 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| O34 | C19 | doub | 1.22Å | 1.22Å | |
| C14 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| O32 | C16 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.37Å | 1.37Å | Aromatic |
| C25 | N24 | doub | 1.32Å | 1.32Å | Aromatic |
| C25 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| O7 | C2 | sing | 1.36Å | 1.36Å | |
| O7 | C8 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.32Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.48Å | |
| C19 | N18 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| C17 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N18 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | F26 | sing | 1.35Å | 1.35Å | |
| C10 | N11 | doub | 1.34Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O35 | sing | 1.35Å | 1.36Å | |
| N11 | C12 | sing | 1.31Å | 1.31Å | Aromatic |
| O35 | C36 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| N18 | H8 | sing | 0.97Å | 1.00Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.09Å | 1.10Å | |
| C29 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| O31 | H15 | sing | 0.97Å | 0.95Å | |
| C33 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| C36 | H19 | sing | 1.09Å | 1.10Å | |
| C36 | H20 | sing | 1.09Å | 1.10Å | |
| C36 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O31 | C30 | C29 | 109.6° | 109.4° |
| O31 | C30 | H13 | 109.4° | 109.5° |
| O31 | C30 | H14 | 109.4° | 109.5° |
| C30 | O31 | H15 | 109.5° | 114.0° |
| C30 | C29 | O28 | 109.1° | 109.4° |
| C30 | C29 | H11 | 109.6° | 109.5° |
| C30 | C29 | H12 | 109.6° | 109.4° |
| C29 | C30 | H13 | 109.5° | 109.4° |
| C29 | C30 | H14 | 109.5° | 109.5° |
| C29 | O28 | C15 | 118.6° | 117.0° |
| O28 | C29 | H11 | 109.5° | 109.5° |
| O28 | C29 | H12 | 109.6° | 109.4° |
| O28 | C15 | C14 | 120.1° | 119.6° |
| O28 | C15 | C16 | 119.4° | 119.7° |
| C33 | O32 | C16 | 119.3° | 117.0° |
| O32 | C33 | H16 | 109.5° | 109.4° |
| O32 | C33 | H17 | 109.5° | 109.5° |
| O32 | C33 | H18 | 109.5° | 109.5° |
| F27 | C3 | C4 | 120.0° | 120.0° |
| F27 | C3 | C2 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.7° |
| C15 | C14 | C9 | 120.3° | 119.6° |
| C15 | C14 | H7 | 119.9° | 120.2° |
| C15 | C16 | O32 | 120.5° | 119.6° |
| C15 | C16 | C17 | 120.4° | 120.9° |
| O34 | C19 | C20 | 118.7° | 120.0° |
| O34 | C19 | N18 | 120.2° | 120.0° |
| C14 | C9 | C8 | 121.9° | 121.3° |
| C14 | C9 | C10 | 119.1° | 119.8° |
| C9 | C14 | H7 | 119.9° | 120.1° |
| O32 | C16 | C17 | 119.1° | 119.5° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H1 | 120.0° | 120.0° |
| C3 | C2 | O7 | 119.8° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C16 | C17 | C10 | 120.5° | 119.8° |
| C16 | C17 | H4 | 119.7° | 120.1° |
| N24 | C25 | C20 | 121.2° | 120.6° |
| C25 | N24 | C23 | 122.1° | 122.1° |
| N24 | C25 | H10 | 119.4° | 119.7° |
| C25 | C20 | C19 | 119.8° | 120.6° |
| C25 | C20 | C21 | 117.9° | 118.7° |
| C20 | C25 | H10 | 119.4° | 119.7° |
| C2 | O7 | C8 | 120.4° | 118.0° |
| O7 | C2 | C1 | 120.3° | 120.0° |
| O7 | C8 | C9 | 120.3° | 121.0° |
| O7 | C8 | C13 | 122.4° | 121.0° |
| C4 | C5 | N18 | 122.2° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H1 | 120.0° | 120.0° |
| N24 | C23 | C22 | 121.0° | 121.2° |
| N24 | C23 | H9 | 119.5° | 119.4° |
| C2 | C1 | C6 | 119.8° | 120.0° |
| C2 | C1 | F26 | 120.1° | 120.0° |
| C20 | C19 | N18 | 121.1° | 120.0° |
| C19 | C20 | C21 | 122.3° | 120.6° |
| C19 | N18 | C5 | 123.3° | 120.0° |
| C19 | N18 | H8 | 118.3° | 120.0° |
| C8 | C9 | C10 | 119.0° | 119.0° |
| C9 | C8 | C13 | 117.3° | 118.0° |
| C9 | C10 | C17 | 119.3° | 119.2° |
| C9 | C10 | N11 | 120.2° | 119.9° |
| C8 | C13 | C12 | 120.1° | 119.7° |
| C8 | C13 | H3 | 119.9° | 120.1° |
| C20 | C21 | C22 | 118.2° | 118.1° |
| C20 | C21 | O35 | 121.2° | 120.9° |
| C17 | C10 | N11 | 120.5° | 120.9° |
| C10 | C17 | H4 | 119.8° | 120.1° |
| N18 | C5 | C6 | 118.4° | 120.0° |
| C5 | N18 | H8 | 118.4° | 120.0° |
| C5 | C6 | C1 | 120.5° | 120.0° |
| C5 | C6 | H2 | 119.8° | 120.1° |
| C6 | C1 | F26 | 120.1° | 120.0° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C10 | N11 | C12 | 121.5° | 121.7° |
| C23 | C22 | C21 | 119.5° | 119.3° |
| C23 | C22 | H5 | 120.2° | 120.4° |
| C22 | C23 | H9 | 119.5° | 119.4° |
| C13 | C12 | N11 | 122.0° | 121.8° |
| C12 | C13 | H3 | 120.0° | 120.2° |
| C13 | C12 | H6 | 119.0° | 119.1° |
| C22 | C21 | O35 | 120.5° | 121.0° |
| C21 | C22 | H5 | 120.2° | 120.3° |
| C21 | O35 | C36 | 118.9° | 117.0° |
| N11 | C12 | H6 | 119.0° | 119.1° |
| O35 | C36 | H19 | 109.5° | 109.4° |
| O35 | C36 | H20 | 109.5° | 109.5° |
| O35 | C36 | H21 | 109.5° | 109.5° |
| H11 | C29 | H12 | 109.5° | 109.5° |
| H13 | C30 | H14 | 109.5° | 109.5° |
| H16 | C33 | H17 | 109.5° | 109.4° |
| H16 | C33 | H18 | 109.5° | 109.5° |
| H17 | C33 | H18 | 109.5° | 109.5° |
| H19 | C36 | H20 | 109.5° | 109.4° |
| H19 | C36 | H21 | 109.4° | 109.5° |
| H20 | C36 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O31 | C30 | C29 | H13 | 120.0° | 120.0° |
| O31 | C30 | C29 | H14 | 120.0° | 120.0° |
| O31 | C30 | C29 | O28 | 57.0° | 65.0° |
| O31 | C30 | C29 | H11 | 176.9° | 54.9° |
| O31 | C30 | C29 | H12 | 63.0° | 175.0° |
| O31 | C30 | H13 | H14 | 119.9° | 120.0° |
| C30 | C29 | O28 | H11 | 119.9° | 120.0° |
| C30 | C29 | O28 | H12 | 119.9° | 119.9° |
| C30 | C29 | O28 | C15 | 160.5° | 180.0° |
| C30 | C29 | H11 | H12 | 120.2° | 120.0° |
| C29 | C30 | H13 | H14 | 120.0° | 120.0° |
| C29 | C30 | O31 | H15 | 180.0° | 180.0° |
| C29 | O28 | C15 | C14 | 48.5° | 0.1° |
| C29 | O28 | C15 | C16 | 132.0° | 179.9° |
| O28 | C29 | H11 | H12 | 120.1° | 120.0° |
| O28 | C29 | C30 | H13 | 63.0° | 175.0° |
| O28 | C29 | C30 | H14 | 177.0° | 54.9° |
| O28 | C15 | C14 | C16 | 179.4° | 180.0° |
| O28 | C15 | C14 | C9 | 179.8° | 180.0° |
| O28 | C15 | C16 | O32 | 0.9° | 0.0° |
| O28 | C15 | C16 | C17 | 179.9° | 179.8° |
| O28 | C15 | C14 | H7 | 0.1° | 0.0° |
| C15 | O28 | C29 | H11 | 79.5° | 60.0° |
| C15 | O28 | C29 | H12 | 40.6° | 60.1° |
| C33 | O32 | C16 | C15 | 88.3° | 180.0° |
| C33 | O32 | C16 | C17 | 92.4° | 0.2° |
| O32 | C33 | H16 | H17 | 120.0° | 120.0° |
| O32 | C33 | H16 | H18 | 120.0° | 120.1° |
| O32 | C33 | H17 | H18 | 120.0° | 120.0° |
| F27 | C3 | C4 | C2 | 180.0° | 179.5° |
| F27 | C3 | C2 | O7 | 0.4° | 0.2° |
| F27 | C3 | C4 | C5 | 179.8° | 180.0° |
| F27 | C3 | C2 | C1 | 179.9° | 180.0° |
| F27 | C3 | C4 | H1 | 0.2° | 0.3° |
| C15 | C14 | C9 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | O32 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.2° |
| C15 | C14 | C9 | C8 | 179.9° | 180.0° |
| C15 | C14 | C9 | C10 | 0.1° | 0.1° |
| C16 | C15 | C14 | C9 | 0.4° | 0.0° |
| C15 | C16 | O32 | C17 | 179.2° | 179.8° |
| C15 | C16 | C17 | C10 | 0.3° | 0.5° |
| C15 | C16 | C17 | H4 | 179.7° | 179.3° |
| C16 | C15 | C14 | H7 | 179.6° | 180.0° |
| O34 | C19 | C20 | C25 | 6.1° | 179.7° |
| O34 | C19 | C20 | N18 | 179.0° | 179.9° |
| O34 | C19 | C20 | C21 | 173.1° | 0.1° |
| O34 | C19 | N18 | C5 | 0.1° | 4.6° |
| O34 | C19 | N18 | H8 | 179.9° | 175.4° |
| C14 | C9 | C8 | O7 | 0.2° | 0.2° |
| C14 | C9 | C8 | C10 | 180.0° | 179.9° |
| C14 | C9 | C8 | C13 | 179.9° | 180.0° |
| C14 | C9 | C10 | C17 | 0.0° | 0.3° |
| C14 | C9 | C10 | N11 | 180.0° | 179.5° |
| O32 | C16 | C17 | C10 | 179.5° | 179.7° |
| O32 | C16 | C17 | H4 | 0.5° | 0.5° |
| C16 | O32 | C33 | H16 | 180.0° | 180.0° |
| C16 | O32 | C33 | H17 | 60.0° | 60.0° |
| C16 | O32 | C33 | H18 | 60.0° | 60.0° |
| C4 | C3 | C2 | O7 | 179.6° | 179.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.5° |
| C3 | C4 | C5 | N18 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C2 | O7 | C1 | 179.6° | 179.8° |
| C3 | C2 | O7 | C8 | 96.5° | 89.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C3 | C2 | C1 | F26 | 179.9° | 179.8° |
| C2 | C3 | C4 | H1 | 179.7° | 179.8° |
| C16 | C17 | C10 | C9 | 0.0° | 0.5° |
| C16 | C17 | C10 | H4 | 180.0° | 179.7° |
| C16 | C17 | C10 | N11 | 179.9° | 179.7° |
| N24 | C25 | C20 | H10 | 180.0° | 179.5° |
| N24 | C25 | C20 | C19 | 179.3° | 179.7° |
| N24 | C25 | C20 | C21 | 0.1° | 0.5° |
| C25 | N24 | C23 | C22 | 0.3° | 0.3° |
| C25 | N24 | C23 | H9 | 179.7° | 179.7° |
| C20 | C25 | N24 | C23 | 0.1° | 0.6° |
| C25 | C20 | C19 | C21 | 179.1° | 179.8° |
| C25 | C20 | C19 | N18 | 174.9° | 0.2° |
| C25 | C20 | C21 | C22 | 0.2° | 0.2° |
| C25 | C20 | C21 | O35 | 179.8° | 179.7° |
| C2 | O7 | C8 | C9 | 179.6° | 179.7° |
| C2 | O7 | C8 | C13 | 0.1° | 0.0° |
| O7 | C2 | C1 | C6 | 179.7° | 180.0° |
| O7 | C2 | C1 | F26 | 0.3° | 0.0° |
| C8 | O7 | C2 | C1 | 83.0° | 90.0° |
| O7 | C8 | C9 | C13 | 179.7° | 179.8° |
| O7 | C8 | C9 | C10 | 179.8° | 179.7° |
| O7 | C8 | C13 | C12 | 179.8° | 180.0° |
| O7 | C8 | C13 | H3 | 0.2° | 0.1° |
| C4 | C5 | N18 | C19 | 47.7° | 144.9° |
| C4 | C5 | N18 | C6 | 179.4° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H2 | 179.6° | 180.0° |
| C4 | C5 | N18 | H8 | 132.3° | 35.1° |
| N24 | C23 | C22 | H9 | 180.0° | 180.0° |
| N24 | C23 | C22 | C21 | 0.2° | 0.0° |
| N24 | C23 | C22 | H5 | 179.8° | 180.0° |
| C23 | N24 | C25 | H10 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | F26 | 180.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.9° | 180.0° |
| C20 | C19 | N18 | C5 | 179.1° | 175.3° |
| C19 | C20 | C21 | C22 | 179.4° | 180.0° |
| C19 | C20 | C21 | O35 | 0.6° | 0.1° |
| C20 | C19 | N18 | H8 | 0.9° | 4.7° |
| C19 | C20 | C25 | H10 | 0.7° | 0.2° |
| N18 | C19 | C20 | C21 | 5.9° | 180.0° |
| C19 | N18 | C5 | H8 | 180.0° | 180.0° |
| C19 | N18 | C5 | C6 | 132.9° | 35.1° |
| C8 | C9 | C10 | C17 | 180.0° | 179.8° |
| C8 | C9 | C10 | N11 | 0.0° | 0.6° |
| C9 | C8 | C13 | C12 | 0.1° | 0.2° |
| C9 | C8 | C13 | H3 | 179.8° | 179.7° |
| C8 | C9 | C14 | H7 | 0.2° | 0.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.1° |
| C9 | C10 | C17 | N11 | 180.0° | 179.2° |
| C9 | C10 | N11 | C12 | 0.1° | 0.9° |
| C9 | C10 | C17 | H4 | 180.0° | 179.2° |
| C10 | C9 | C14 | H7 | 179.8° | 180.0° |
| C8 | C13 | C12 | H3 | 180.0° | 180.0° |
| C8 | C13 | C12 | N11 | 0.1° | 0.0° |
| C8 | C13 | C12 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | O35 | 180.0° | 180.0° |
| C20 | C21 | O35 | C36 | 130.5° | 180.0° |
| C20 | C21 | C22 | H5 | 180.0° | 179.9° |
| C21 | C20 | C25 | H10 | 179.9° | 180.0° |
| C17 | C10 | N11 | C12 | 179.9° | 179.9° |
| N18 | C5 | C6 | C1 | 179.7° | 180.0° |
| N18 | C5 | C4 | H1 | 0.2° | 0.0° |
| N18 | C5 | C6 | H2 | 0.3° | 0.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | F26 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.6° | 180.0° |
| C6 | C5 | N18 | H8 | 47.1° | 144.9° |
| F26 | C1 | C6 | H2 | 0.0° | 0.0° |
| C10 | N11 | C12 | C13 | 0.1° | 0.6° |
| N11 | C10 | C17 | H4 | 0.1° | 0.0° |
| C10 | N11 | C12 | H6 | 179.9° | 179.4° |
| C23 | C22 | C21 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | O35 | 179.9° | 180.0° |
| C13 | C12 | N11 | H6 | 180.0° | 180.0° |
| C22 | C21 | O35 | C36 | 49.6° | 0.0° |
| C21 | C22 | C23 | H9 | 179.8° | 180.0° |
| O35 | C21 | C22 | H5 | 0.0° | 0.0° |
| C21 | O35 | C36 | H19 | 180.0° | 60.0° |
| C21 | O35 | C36 | H20 | 60.0° | 180.0° |
| C21 | O35 | C36 | H21 | 60.0° | 60.0° |
| N11 | C12 | C13 | H3 | 179.9° | 180.0° |
| O35 | C36 | H19 | H20 | 120.0° | 119.9° |
| O35 | C36 | H19 | H21 | 120.0° | 120.0° |
| O35 | C36 | H20 | H21 | 120.0° | 120.0° |
| H3 | C13 | C12 | H6 | 0.0° | 0.0° |
| H5 | C22 | C23 | H9 | 0.2° | 0.0° |
| H11 | C29 | C30 | H13 | 56.9° | 65.0° |
| H11 | C29 | C30 | H14 | 63.1° | 174.9° |
| H12 | C29 | C30 | H13 | 177.0° | 55.0° |
| H12 | C29 | C30 | H14 | 57.1° | 65.0° |
| H13 | C30 | O31 | H15 | 60.0° | 60.0° |
| H14 | C30 | O31 | H15 | 59.9° | 60.0° |
| H16 | C33 | H17 | H18 | 120.0° | 120.0° |
| H19 | C36 | H20 | H21 | 120.0° | 120.1° |
