A1AN9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | S21 | doub | 1.42Å | 1.48Å | |
| CL1 | C14 | sing | 1.74Å | 1.72Å | |
| S21 | N20 | sing | 1.66Å | 1.61Å | |
| S21 | O27 | doub | 1.42Å | 1.46Å | |
| S21 | C22 | sing | 1.81Å | 1.84Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| N20 | C15 | sing | 1.40Å | 1.38Å | |
| C24 | F25 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C3 | sing | 1.51Å | 1.54Å | |
| N12 | C13 | sing | 1.40Å | 1.39Å | |
| N12 | C4 | sing | 1.40Å | 1.38Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| O28 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C2 | sing | 1.47Å | 1.52Å | |
| C10 | N9 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | F19 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.37Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | N7 | sing | 1.36Å | 1.40Å | |
| N9 | C29 | sing | 1.47Å | 1.48Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | |
| C8 | N7 | doub | 1.30Å | 1.30Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| N12 | H18 | sing | 0.97Å | 1.00Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | S21 | N20 | 111.8° | 104.3° |
| O26 | S21 | O27 | 115.5° | 121.0° |
| O26 | S21 | C22 | 106.1° | 110.6° |
| CL1 | C14 | C15 | 120.5° | 120.1° |
| CL1 | C14 | C13 | 118.7° | 120.1° |
| N20 | S21 | O27 | 113.0° | 104.3° |
| N20 | S21 | C22 | 102.6° | 104.5° |
| S21 | N20 | C15 | 125.6° | 120.0° |
| S21 | N20 | H19 | 105.3° | 120.0° |
| O27 | S21 | C22 | 106.6° | 110.6° |
| S21 | C22 | C23 | 111.8° | 109.5° |
| S21 | C22 | H7 | 108.9° | 109.5° |
| S21 | C22 | H8 | 108.8° | 109.5° |
| C24 | C23 | C22 | 111.1° | 109.4° |
| C23 | C24 | F25 | 109.5° | 109.4° |
| C24 | C23 | H11 | 109.1° | 109.5° |
| C24 | C23 | H12 | 109.1° | 109.4° |
| C23 | C24 | H13 | 109.5° | 109.5° |
| C23 | C24 | H14 | 109.5° | 109.4° |
| C23 | C22 | H7 | 108.9° | 109.5° |
| C23 | C22 | H8 | 108.9° | 109.5° |
| C22 | C23 | H11 | 109.0° | 109.5° |
| C22 | C23 | H12 | 109.1° | 109.5° |
| N20 | C15 | C14 | 118.2° | 120.0° |
| N20 | C15 | C16 | 121.6° | 120.0° |
| C15 | N20 | H19 | 105.3° | 120.0° |
| F25 | C24 | H13 | 109.4° | 109.5° |
| F25 | C24 | H14 | 109.5° | 109.5° |
| C15 | C14 | C13 | 120.8° | 119.8° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C14 | C13 | N12 | 120.9° | 120.1° |
| C14 | C13 | C18 | 119.2° | 119.9° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H2 | 120.2° | 119.9° |
| C11 | C3 | C4 | 119.1° | 120.4° |
| C11 | C3 | C2 | 121.8° | 120.3° |
| C3 | C11 | H3 | 109.5° | 109.5° |
| C3 | C11 | H4 | 109.5° | 109.5° |
| C3 | C11 | H5 | 109.5° | 109.4° |
| C13 | N12 | C4 | 124.9° | 120.0° |
| N12 | C13 | C18 | 119.9° | 120.0° |
| C13 | N12 | H18 | 117.6° | 120.0° |
| N12 | C4 | C3 | 119.9° | 119.8° |
| N12 | C4 | C5 | 118.4° | 119.8° |
| C4 | N12 | H18 | 117.6° | 120.0° |
| C13 | C18 | C17 | 121.1° | 120.1° |
| C13 | C18 | F19 | 117.3° | 120.0° |
| C16 | C17 | C18 | 119.2° | 120.1° |
| C16 | C17 | H1 | 120.4° | 119.9° |
| C17 | C16 | H2 | 120.2° | 120.0° |
| C4 | C3 | C2 | 119.2° | 119.3° |
| C3 | C4 | C5 | 121.7° | 120.4° |
| C3 | C2 | C10 | 122.1° | 122.0° |
| C3 | C2 | C1 | 119.4° | 120.1° |
| C4 | C5 | C6 | 119.0° | 120.9° |
| C4 | C5 | H9 | 120.5° | 119.6° |
| O28 | C10 | C2 | 125.5° | 121.3° |
| O28 | C10 | N9 | 119.6° | 121.3° |
| C2 | C10 | N9 | 114.9° | 117.4° |
| C10 | C2 | C1 | 118.4° | 118.0° |
| C10 | N9 | C29 | 117.7° | 119.7° |
| C10 | N9 | C8 | 122.4° | 120.6° |
| C2 | C1 | C6 | 121.2° | 119.4° |
| C2 | C1 | N7 | 120.1° | 119.0° |
| C17 | C18 | F19 | 121.6° | 120.0° |
| C18 | C17 | H1 | 120.4° | 119.9° |
| C5 | C6 | C1 | 119.5° | 119.9° |
| C6 | C5 | H9 | 120.5° | 119.6° |
| C5 | C6 | H10 | 120.3° | 120.0° |
| C6 | C1 | N7 | 118.7° | 121.6° |
| C1 | C6 | H10 | 120.2° | 120.1° |
| C1 | N7 | C8 | 120.0° | 121.6° |
| C29 | N9 | C8 | 119.9° | 119.7° |
| N9 | C29 | H15 | 109.5° | 109.5° |
| N9 | C29 | H16 | 109.5° | 109.4° |
| N9 | C29 | H17 | 109.5° | 109.5° |
| N9 | C8 | N7 | 124.1° | 123.4° |
| N9 | C8 | H6 | 118.0° | 118.3° |
| N7 | C8 | H6 | 117.9° | 118.3° |
| H3 | C11 | H4 | 109.4° | 109.5° |
| H3 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.4° | 109.4° |
| H15 | C29 | H17 | 109.5° | 109.5° |
| H16 | C29 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | S21 | N20 | O27 | 132.3° | 127.8° |
| O26 | S21 | N20 | C22 | 113.3° | 116.1° |
| O26 | S21 | O27 | C22 | 117.6° | 131.5° |
| O26 | S21 | C22 | C23 | 44.8° | 68.4° |
| O26 | S21 | N20 | C15 | 174.6° | 56.4° |
| O26 | S21 | C22 | H7 | 165.2° | 171.6° |
| O26 | S21 | C22 | H8 | 75.5° | 51.6° |
| O26 | S21 | N20 | H19 | 63.2° | 123.7° |
| CL1 | C14 | C15 | N20 | 0.7° | 0.8° |
| CL1 | C14 | C15 | C13 | 178.5° | 179.2° |
| CL1 | C14 | C15 | C16 | 179.1° | 180.0° |
| CL1 | C14 | C13 | N12 | 0.4° | 0.3° |
| CL1 | C14 | C13 | C18 | 179.4° | 179.8° |
| N20 | S21 | O27 | C22 | 111.9° | 111.7° |
| N20 | S21 | C22 | C23 | 72.6° | 180.0° |
| S21 | N20 | C15 | H19 | 122.2° | 180.0° |
| S21 | N20 | C15 | C14 | 177.6° | 150.4° |
| S21 | N20 | C15 | C16 | 2.3° | 30.4° |
| N20 | S21 | C22 | H7 | 47.7° | 60.0° |
| N20 | S21 | C22 | H8 | 167.0° | 60.0° |
| O27 | S21 | C22 | C23 | 168.4° | 68.4° |
| O27 | S21 | N20 | C15 | 42.3° | 175.8° |
| O27 | S21 | C22 | H7 | 71.2° | 51.6° |
| O27 | S21 | C22 | H8 | 48.1° | 171.6° |
| O27 | S21 | N20 | H19 | 164.5° | 4.2° |
| S21 | C22 | C23 | C24 | 174.5° | 180.0° |
| S21 | C22 | C23 | H7 | 120.4° | 120.0° |
| S21 | C22 | C23 | H8 | 120.3° | 120.0° |
| C22 | S21 | N20 | C15 | 72.1° | 59.7° |
| S21 | C22 | H7 | H8 | 118.9° | 120.0° |
| S21 | C22 | C23 | H11 | 65.2° | 60.0° |
| S21 | C22 | C23 | H12 | 54.3° | 60.1° |
| C22 | S21 | N20 | H19 | 50.1° | 120.2° |
| C24 | C23 | C22 | H11 | 120.2° | 120.0° |
| C24 | C23 | C22 | H12 | 120.3° | 119.9° |
| C23 | C24 | F25 | H13 | 120.0° | 120.0° |
| C23 | C24 | F25 | H14 | 120.0° | 119.9° |
| C24 | C23 | C22 | H7 | 65.1° | 60.0° |
| C24 | C23 | C22 | H8 | 54.2° | 60.0° |
| C24 | C23 | H11 | H12 | 119.3° | 120.0° |
| C23 | C24 | H13 | H14 | 120.0° | 120.0° |
| C22 | C23 | C24 | F25 | 52.2° | 180.0° |
| C23 | C22 | H7 | H8 | 118.9° | 120.0° |
| C22 | C23 | H11 | H12 | 119.2° | 120.0° |
| C22 | C23 | C24 | H13 | 172.2° | 60.0° |
| C22 | C23 | C24 | H14 | 67.8° | 60.0° |
| N20 | C15 | C14 | C16 | 179.9° | 179.2° |
| N20 | C15 | C14 | C13 | 179.3° | 180.0° |
| N20 | C15 | C16 | C17 | 179.8° | 179.8° |
| N20 | C15 | C16 | H2 | 0.2° | 0.3° |
| F25 | C24 | C23 | H11 | 172.4° | 60.0° |
| F25 | C24 | C23 | H12 | 68.1° | 60.1° |
| F25 | C24 | H13 | H14 | 120.0° | 120.1° |
| C15 | C14 | C13 | N12 | 178.1° | 179.5° |
| C15 | C14 | C13 | C18 | 0.8° | 0.6° |
| C14 | C15 | C16 | C17 | 0.3° | 0.6° |
| C14 | C15 | C16 | H2 | 179.7° | 179.5° |
| C14 | C15 | N20 | H19 | 60.2° | 29.6° |
| C13 | C14 | C15 | C16 | 0.6° | 0.9° |
| C14 | C13 | N12 | C18 | 178.9° | 179.9° |
| C14 | C13 | N12 | C4 | 113.6° | 161.2° |
| C14 | C13 | C18 | C17 | 0.1° | 0.1° |
| C14 | C13 | C18 | F19 | 179.2° | 179.7° |
| C14 | C13 | N12 | H18 | 66.4° | 18.8° |
| C15 | C16 | C17 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.0° | 0.1° |
| C15 | C16 | C17 | H1 | 179.0° | 180.0° |
| C16 | C15 | N20 | H19 | 119.9° | 149.6° |
| C11 | C3 | C4 | N12 | 1.6° | 0.0° |
| C11 | C3 | C4 | C2 | 179.3° | 179.9° |
| C11 | C3 | C4 | C5 | 179.9° | 180.0° |
| C11 | C3 | C2 | C10 | 0.7° | 0.1° |
| C11 | C3 | C2 | C1 | 179.7° | 180.0° |
| C3 | C11 | H3 | H4 | 120.0° | 120.0° |
| C3 | C11 | H3 | H5 | 120.0° | 119.9° |
| C3 | C11 | H4 | H5 | 120.0° | 120.0° |
| C13 | N12 | C4 | H18 | 180.0° | 180.0° |
| C13 | N12 | C4 | C3 | 175.2° | 71.0° |
| C13 | N12 | C4 | C5 | 6.4° | 109.0° |
| N12 | C13 | C18 | C17 | 178.9° | 180.0° |
| N12 | C13 | C18 | F19 | 1.9° | 0.2° |
| C4 | N12 | C13 | C18 | 67.5° | 18.7° |
| N12 | C4 | C3 | C5 | 178.3° | 180.0° |
| N12 | C4 | C3 | C2 | 179.2° | 179.9° |
| N12 | C4 | C5 | C6 | 179.2° | 180.0° |
| N12 | C4 | C5 | H9 | 0.8° | 0.0° |
| C13 | C18 | C17 | C16 | 0.8° | 0.1° |
| C13 | C18 | C17 | F19 | 179.3° | 179.9° |
| C13 | C18 | C17 | H1 | 179.2° | 179.7° |
| C18 | C13 | N12 | H18 | 112.5° | 161.3° |
| C16 | C17 | C18 | H1 | 180.0° | 179.8° |
| C16 | C17 | C18 | F19 | 179.9° | 180.0° |
| C4 | C3 | C2 | C10 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C3 | C11 | H3 | 89.7° | 95.8° |
| C4 | C3 | C11 | H4 | 150.4° | 144.1° |
| C4 | C3 | C11 | H5 | 30.4° | 24.1° |
| C3 | C4 | C5 | H9 | 179.1° | 180.0° |
| C3 | C4 | N12 | H18 | 4.8° | 109.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C10 | O28 | 0.1° | 0.3° |
| C3 | C2 | C10 | C1 | 179.6° | 179.9° |
| C3 | C2 | C10 | N9 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.1° |
| C3 | C2 | C1 | N7 | 179.8° | 179.9° |
| C2 | C3 | C11 | H3 | 89.6° | 84.2° |
| C2 | C3 | C11 | H4 | 30.4° | 35.8° |
| C2 | C3 | C11 | H5 | 150.4° | 155.8° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C4 | C5 | C6 | H10 | 179.4° | 179.9° |
| C5 | C4 | N12 | H18 | 173.6° | 71.0° |
| O28 | C10 | C2 | N9 | 179.7° | 179.7° |
| O28 | C10 | C2 | C1 | 179.5° | 179.7° |
| O28 | C10 | N9 | C29 | 0.5° | 0.3° |
| O28 | C10 | N9 | C8 | 179.9° | 179.8° |
| C10 | C2 | C1 | C6 | 179.9° | 180.0° |
| C10 | C2 | C1 | N7 | 0.2° | 0.0° |
| C2 | C10 | N9 | C29 | 179.8° | 180.0° |
| C2 | C10 | N9 | C8 | 0.2° | 0.1° |
| N9 | C10 | C2 | C1 | 0.2° | 0.0° |
| C10 | N9 | C29 | C8 | 179.6° | 179.9° |
| C10 | N9 | C8 | N7 | 0.5° | 0.1° |
| C10 | N9 | C8 | H6 | 179.5° | 180.0° |
| C10 | N9 | C29 | H15 | 180.0° | 90.0° |
| C10 | N9 | C29 | H16 | 60.0° | 150.0° |
| C10 | N9 | C29 | H17 | 60.0° | 30.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | N7 | 179.9° | 180.0° |
| C2 | C1 | N7 | C8 | 0.1° | 0.0° |
| C2 | C1 | C6 | H10 | 179.7° | 180.0° |
| C18 | C17 | C16 | H2 | 179.0° | 180.0° |
| F19 | C18 | C17 | H1 | 0.0° | 0.1° |
| C5 | C6 | C1 | H10 | 180.0° | 180.0° |
| C5 | C6 | C1 | N7 | 179.8° | 180.0° |
| C6 | C1 | N7 | C8 | 179.8° | 180.0° |
| C1 | C6 | C5 | H9 | 179.4° | 180.0° |
| C1 | N7 | C8 | N9 | 0.4° | 0.0° |
| C1 | N7 | C8 | H6 | 179.5° | 180.0° |
| N7 | C1 | C6 | H10 | 0.2° | 0.0° |
| C29 | N9 | C8 | N7 | 179.9° | 180.0° |
| C29 | N9 | C8 | H6 | 0.1° | 0.0° |
| N9 | C29 | H15 | H16 | 120.0° | 119.9° |
| N9 | C29 | H15 | H17 | 120.0° | 120.1° |
| N9 | C29 | H16 | H17 | 120.0° | 120.0° |
| N9 | C8 | N7 | H6 | 180.0° | 179.9° |
| C8 | N9 | C29 | H15 | 0.4° | 89.9° |
| C8 | N9 | C29 | H16 | 120.4° | 30.0° |
| C8 | N9 | C29 | H17 | 119.6° | 150.0° |
| H1 | C17 | C16 | H2 | 1.0° | 0.1° |
| H3 | C11 | H4 | H5 | 120.0° | 120.0° |
| H7 | C22 | C23 | H11 | 55.2° | 60.0° |
| H7 | C22 | C23 | H12 | 174.6° | 179.9° |
| H8 | C22 | C23 | H11 | 174.5° | 180.0° |
| H8 | C22 | C23 | H12 | 66.1° | 59.9° |
| H9 | C5 | C6 | H10 | 0.6° | 0.1° |
| H11 | C23 | C24 | H13 | 67.6° | 180.0° |
| H11 | C23 | C24 | H14 | 52.4° | 60.0° |
| H12 | C23 | C24 | H13 | 51.9° | 59.9° |
| H12 | C23 | C24 | H14 | 171.9° | 179.9° |
| H15 | C29 | H16 | H17 | 120.0° | 120.0° |
