A1IEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C20 | doub | 1.22Å | 1.25Å | |
| C20 | O22 | sing | 1.35Å | 1.32Å | |
| C20 | C2 | sing | 1.47Å | 1.46Å | |
| C23 | O22 | sing | 1.45Å | 1.44Å | |
| C3 | C2 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.37Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | S11 | sing | 1.76Å | 1.81Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C12 | S11 | sing | 1.81Å | 1.82Å | |
| C6 | S7 | sing | 1.76Å | 1.74Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| S7 | N10 | sing | 1.66Å | 1.61Å | |
| S7 | O9 | doub | 1.42Å | 1.45Å | |
| S7 | O8 | doub | 1.42Å | 1.49Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N10 | H11 | sing | 0.97Å | 1.00Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | C20 | O22 | 123.5° | 120.0° |
| O21 | C20 | C2 | 124.1° | 120.0° |
| O22 | C20 | C2 | 112.3° | 120.0° |
| C20 | O22 | C23 | 118.8° | 117.0° |
| C20 | C2 | C3 | 115.9° | 120.1° |
| C20 | C2 | C1 | 122.5° | 120.1° |
| O22 | C23 | H6 | 109.5° | 109.5° |
| O22 | C23 | H7 | 109.5° | 109.5° |
| O22 | C23 | H8 | 109.5° | 109.4° |
| C2 | C3 | C4 | 113.1° | 120.0° |
| C3 | C2 | C1 | 120.9° | 119.9° |
| C2 | C3 | H9 | 123.4° | 120.0° |
| C3 | C4 | C5 | 126.7° | 120.0° |
| C4 | C3 | H9 | 123.5° | 120.0° |
| C3 | C4 | H10 | 116.6° | 120.0° |
| C2 | C1 | C6 | 125.6° | 119.9° |
| C2 | C1 | H13 | 117.2° | 120.1° |
| C4 | C5 | C6 | 117.3° | 120.2° |
| C4 | C5 | S11 | 119.8° | 119.9° |
| C5 | C4 | H10 | 116.7° | 120.0° |
| C18 | C19 | C17 | 123.2° | 120.0° |
| C19 | C18 | C14 | 118.1° | 120.0° |
| C19 | C18 | H14 | 120.9° | 120.0° |
| C18 | C19 | H15 | 118.4° | 120.0° |
| C19 | C17 | C16 | 117.3° | 120.0° |
| C17 | C19 | H15 | 118.4° | 119.9° |
| C19 | C17 | H16 | 121.3° | 120.0° |
| C18 | C14 | C13 | 118.1° | 120.0° |
| C18 | C14 | C15 | 119.2° | 120.0° |
| C14 | C18 | H14 | 121.0° | 120.0° |
| C17 | C16 | C15 | 118.8° | 120.0° |
| C17 | C16 | H5 | 120.6° | 119.9° |
| C16 | C17 | H16 | 121.3° | 120.1° |
| C1 | C6 | C5 | 115.6° | 120.1° |
| C1 | C6 | S7 | 124.8° | 120.0° |
| C6 | C1 | H13 | 117.2° | 120.0° |
| C6 | C5 | S11 | 122.8° | 119.9° |
| C5 | C6 | S7 | 119.5° | 120.0° |
| C5 | S11 | C12 | 103.3° | 103.0° |
| C13 | C14 | C15 | 122.5° | 120.0° |
| C14 | C13 | C12 | 112.9° | 109.5° |
| C14 | C13 | H1 | 108.6° | 109.4° |
| C14 | C13 | H2 | 108.6° | 109.5° |
| C14 | C15 | C16 | 122.9° | 120.0° |
| C14 | C15 | H17 | 118.5° | 120.0° |
| C13 | C12 | S11 | 110.4° | 109.5° |
| C12 | C13 | H1 | 108.6° | 109.5° |
| C12 | C13 | H2 | 108.6° | 109.5° |
| C13 | C12 | H3 | 109.2° | 109.5° |
| C13 | C12 | H4 | 109.3° | 109.5° |
| S11 | C12 | H3 | 109.3° | 109.5° |
| S11 | C12 | H4 | 109.2° | 109.5° |
| C6 | S7 | N10 | 100.6° | 107.2° |
| C6 | S7 | O9 | 106.4° | 106.4° |
| C6 | S7 | O8 | 109.7° | 106.4° |
| C15 | C16 | H5 | 120.6° | 120.0° |
| C16 | C15 | H17 | 118.6° | 120.0° |
| N10 | S7 | O9 | 111.9° | 106.4° |
| N10 | S7 | O8 | 110.4° | 106.4° |
| S7 | N10 | H11 | 109.5° | 120.0° |
| S7 | N10 | H12 | 109.5° | 120.0° |
| O9 | S7 | O8 | 116.5° | 123.2° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.4° | 109.4° |
| H6 | C23 | H7 | 109.5° | 109.6° |
| H6 | C23 | H8 | 109.4° | 109.4° |
| H7 | C23 | H8 | 109.5° | 109.4° |
| H11 | N10 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C20 | O22 | C2 | 178.5° | 179.9° |
| O21 | C20 | O22 | C23 | 0.2° | 0.1° |
| O21 | C20 | C2 | C3 | 6.5° | 179.8° |
| O21 | C20 | C2 | C1 | 177.0° | 0.0° |
| O22 | C20 | C2 | C3 | 175.0° | 0.3° |
| O22 | C20 | C2 | C1 | 4.5° | 180.0° |
| C20 | O22 | C23 | H6 | 180.0° | 59.9° |
| C20 | O22 | C23 | H7 | 60.0° | 180.0° |
| C20 | O22 | C23 | H8 | 60.0° | 60.0° |
| C2 | C20 | O22 | C23 | 178.3° | 180.0° |
| C20 | C2 | C3 | C1 | 170.7° | 179.7° |
| C20 | C2 | C3 | C4 | 178.2° | 180.0° |
| C20 | C2 | C1 | C6 | 179.2° | 179.7° |
| C20 | C2 | C3 | H9 | 1.8° | 0.0° |
| C20 | C2 | C1 | H13 | 0.8° | 0.0° |
| O22 | C23 | H6 | H7 | 120.0° | 120.1° |
| O22 | C23 | H6 | H8 | 120.0° | 119.9° |
| O22 | C23 | H7 | H8 | 120.0° | 119.9° |
| C2 | C3 | C4 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 3.6° | 0.0° |
| C3 | C2 | C1 | C6 | 10.8° | 0.6° |
| C2 | C3 | C4 | H10 | 176.4° | 180.0° |
| C3 | C2 | C1 | H13 | 169.2° | 179.7° |
| C4 | C3 | C2 | C1 | 7.5° | 0.3° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.9° | 0.1° |
| C3 | C4 | C5 | S11 | 179.0° | 180.0° |
| C2 | C1 | C6 | H13 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 8.5° | 0.6° |
| C2 | C1 | C6 | S7 | 173.8° | 179.8° |
| C1 | C2 | C3 | H9 | 172.5° | 179.7° |
| C4 | C5 | C6 | C1 | 3.7° | 0.4° |
| C4 | C5 | C6 | S11 | 177.0° | 179.9° |
| C4 | C5 | S11 | C12 | 37.3° | 0.0° |
| C4 | C5 | C6 | S7 | 178.4° | 180.0° |
| C5 | C4 | C3 | H9 | 176.5° | 179.9° |
| C18 | C19 | C17 | H15 | 180.0° | 179.2° |
| C19 | C18 | C14 | H14 | 180.0° | 179.5° |
| C18 | C19 | C17 | C16 | 4.0° | 0.5° |
| C19 | C18 | C14 | C13 | 178.0° | 179.5° |
| C19 | C18 | C14 | C15 | 2.9° | 0.6° |
| C18 | C19 | C17 | H16 | 176.0° | 179.5° |
| C17 | C19 | C18 | C14 | 2.2° | 0.8° |
| C19 | C17 | C16 | H16 | 180.0° | 180.0° |
| C19 | C17 | C16 | C15 | 6.3° | 0.0° |
| C19 | C17 | C16 | H5 | 173.6° | 179.8° |
| C17 | C19 | C18 | H14 | 177.8° | 179.7° |
| C18 | C14 | C13 | C15 | 174.9° | 179.9° |
| C18 | C14 | C13 | C12 | 107.1° | 90.0° |
| C18 | C14 | C15 | C16 | 5.6° | 0.1° |
| C18 | C14 | C13 | H1 | 13.4° | 150.0° |
| C18 | C14 | C13 | H2 | 132.4° | 30.0° |
| C14 | C18 | C19 | H15 | 177.8° | 180.0° |
| C18 | C14 | C15 | H17 | 174.3° | 180.0° |
| C17 | C16 | C15 | C14 | 7.5° | 0.2° |
| C17 | C16 | C15 | H5 | 180.0° | 179.7° |
| C16 | C17 | C19 | H15 | 176.0° | 179.7° |
| C17 | C16 | C15 | H17 | 172.5° | 179.7° |
| C1 | C6 | C5 | S7 | 177.9° | 179.6° |
| C1 | C6 | C5 | S11 | 179.3° | 179.7° |
| C1 | C6 | S7 | N10 | 16.1° | 115.3° |
| C1 | C6 | S7 | O9 | 132.9° | 1.8° |
| C1 | C6 | S7 | O8 | 100.2° | 131.1° |
| C6 | C5 | S11 | C12 | 145.9° | 179.9° |
| C5 | C6 | S7 | N10 | 166.2° | 65.1° |
| C5 | C6 | S7 | O9 | 49.4° | 178.6° |
| C5 | C6 | S7 | O8 | 77.4° | 48.5° |
| C6 | C5 | C4 | H10 | 178.1° | 180.0° |
| C5 | C6 | C1 | H13 | 171.5° | 179.7° |
| C5 | S11 | C12 | C13 | 60.1° | 180.0° |
| S11 | C5 | C6 | S7 | 1.4° | 0.1° |
| C5 | S11 | C12 | H3 | 179.7° | 60.0° |
| C5 | S11 | C12 | H4 | 60.0° | 60.0° |
| S11 | C5 | C4 | H10 | 1.0° | 0.1° |
| C14 | C13 | C12 | H1 | 120.5° | 120.0° |
| C14 | C13 | C12 | H2 | 120.5° | 120.0° |
| C14 | C13 | C12 | S11 | 165.7° | 180.0° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C13 | H1 | H2 | 118.4° | 120.0° |
| C14 | C13 | C12 | H3 | 45.6° | 60.0° |
| C14 | C13 | C12 | H4 | 74.1° | 60.0° |
| C13 | C14 | C18 | H14 | 2.0° | 0.0° |
| C13 | C14 | C15 | H17 | 0.5° | 0.1° |
| C15 | C14 | C13 | C12 | 67.9° | 90.0° |
| C14 | C15 | C16 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | H1 | 171.7° | 30.0° |
| C15 | C14 | C13 | H2 | 52.7° | 150.0° |
| C14 | C15 | C16 | H5 | 172.5° | 180.0° |
| C15 | C14 | C18 | H14 | 177.1° | 179.9° |
| C13 | C12 | S11 | H3 | 120.1° | 120.0° |
| C13 | C12 | S11 | H4 | 120.2° | 120.0° |
| C12 | C13 | H1 | H2 | 118.4° | 120.0° |
| C13 | C12 | H3 | H4 | 119.6° | 120.0° |
| S11 | C12 | C13 | H1 | 73.8° | 60.0° |
| S11 | C12 | C13 | H2 | 45.2° | 60.0° |
| S11 | C12 | H3 | H4 | 119.6° | 120.0° |
| C6 | S7 | N10 | O9 | 112.6° | 113.5° |
| C6 | S7 | N10 | O8 | 115.9° | 113.5° |
| C6 | S7 | O9 | O8 | 122.7° | 123.0° |
| C6 | S7 | N10 | H11 | 180.0° | 150.0° |
| C6 | S7 | N10 | H12 | 60.0° | 30.0° |
| S7 | C6 | C1 | H13 | 6.2° | 0.1° |
| C15 | C16 | C17 | H16 | 173.7° | 180.0° |
| N10 | S7 | O9 | O8 | 128.3° | 123.0° |
| S7 | N10 | H11 | H12 | 120.0° | 179.9° |
| O9 | S7 | N10 | H11 | 67.4° | 96.5° |
| O9 | S7 | N10 | H12 | 52.6° | 83.5° |
| O8 | S7 | N10 | H11 | 64.1° | 36.4° |
| O8 | S7 | N10 | H12 | 175.9° | 143.5° |
| H1 | C13 | C12 | H3 | 166.1° | 60.0° |
| H1 | C13 | C12 | H4 | 46.4° | 180.0° |
| H2 | C13 | C12 | H3 | 75.0° | 180.0° |
| H2 | C13 | C12 | H4 | 165.3° | 60.0° |
| H5 | C16 | C17 | H16 | 6.3° | 0.3° |
| H5 | C16 | C15 | H17 | 7.5° | 0.0° |
| H6 | C23 | H7 | H8 | 120.0° | 120.0° |
| H9 | C3 | C4 | H10 | 3.5° | 0.0° |
| H14 | C18 | C19 | H15 | 2.2° | 0.5° |
| H15 | C19 | C17 | H16 | 4.0° | 0.2° |
