A1AOP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N20 | C28 | doub | 1.32Å | 1.43Å | Aromatic |
| N20 | C29 | sing | 1.32Å | 1.43Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C22 | doub | 1.40Å | 1.46Å | Aromatic |
| C31 | C22 | sing | 1.40Å | 1.44Å | Aromatic |
| C22 | C14 | sing | 1.48Å | 1.46Å | |
| C14 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C21 | C18 | doub | 1.38Å | 1.36Å | Aromatic |
| O15 | S6 | doub | 1.42Å | 1.45Å | |
| C4 | S6 | sing | 1.76Å | 1.70Å | |
| C4 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| S6 | C24 | sing | 1.81Å | 1.79Å | |
| S6 | O16 | doub | 1.42Å | 1.45Å | |
| C9 | N7 | sing | 1.39Å | 1.41Å | |
| N7 | S1 | sing | 1.66Å | 1.73Å | |
| C26 | C19 | doub | 1.37Å | 1.35Å | Aromatic |
| C26 | C23 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| F27 | C23 | sing | 1.35Å | 1.30Å | |
| C23 | C17 | doub | 1.37Å | 1.34Å | Aromatic |
| C10 | S3 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C17 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| S3 | C2 | sing | 1.75Å | 1.72Å | Aromatic |
| C8 | C5 | sing | 1.45Å | 1.43Å | Aromatic |
| C2 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.75Å | |
| C5 | C25 | sing | 1.51Å | 1.52Å | |
| O12 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O13 | doub | 1.42Å | 1.46Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N20 | C29 | 122.6° | 122.1° |
| N20 | C28 | C30 | 119.7° | 120.9° |
| N20 | C28 | H11 | 120.1° | 119.6° |
| N20 | C29 | C31 | 119.6° | 120.9° |
| N20 | C29 | H13 | 120.2° | 119.6° |
| C28 | C30 | C22 | 117.4° | 119.0° |
| C28 | C30 | H10 | 121.3° | 120.5° |
| C30 | C28 | H11 | 120.2° | 119.6° |
| C29 | C31 | C22 | 118.0° | 119.0° |
| C29 | C31 | H12 | 121.0° | 120.5° |
| C31 | C29 | H13 | 120.2° | 119.5° |
| C30 | C22 | C31 | 122.7° | 118.2° |
| C30 | C22 | C14 | 118.2° | 120.9° |
| C22 | C30 | H10 | 121.3° | 120.4° |
| C31 | C22 | C14 | 119.1° | 120.9° |
| C22 | C31 | H12 | 121.0° | 120.5° |
| C22 | C14 | C11 | 117.1° | 120.1° |
| C22 | C14 | C21 | 121.1° | 120.0° |
| C11 | C14 | C21 | 121.7° | 119.9° |
| C14 | C11 | C4 | 117.2° | 120.0° |
| C14 | C11 | H14 | 121.4° | 120.0° |
| C14 | C21 | C18 | 119.4° | 119.9° |
| C14 | C21 | H9 | 120.3° | 120.0° |
| C11 | C4 | S6 | 118.1° | 120.0° |
| C11 | C4 | C9 | 122.2° | 120.0° |
| C4 | C11 | H14 | 121.4° | 120.1° |
| C21 | C18 | C9 | 120.0° | 120.0° |
| C21 | C18 | H8 | 120.0° | 120.0° |
| C18 | C21 | H9 | 120.3° | 120.0° |
| O15 | S6 | C4 | 103.9° | 104.2° |
| O15 | S6 | C24 | 112.5° | 110.6° |
| O15 | S6 | O16 | 108.3° | 121.0° |
| S6 | C4 | C9 | 119.6° | 120.0° |
| C4 | S6 | C24 | 104.6° | 104.5° |
| C4 | S6 | O16 | 106.8° | 104.3° |
| C4 | C9 | C18 | 119.3° | 120.1° |
| C4 | C9 | N7 | 117.3° | 120.0° |
| C18 | C9 | N7 | 123.3° | 119.9° |
| C9 | C18 | H8 | 120.0° | 120.0° |
| C24 | S6 | O16 | 119.4° | 110.6° |
| S6 | C24 | H15 | 109.5° | 109.5° |
| S6 | C24 | H16 | 109.5° | 109.4° |
| S6 | C24 | H17 | 109.5° | 109.5° |
| C9 | N7 | S1 | 122.9° | 120.0° |
| C9 | N7 | H7 | 106.0° | 120.0° |
| N7 | S1 | C2 | 111.3° | 107.2° |
| N7 | S1 | O12 | 115.9° | 106.4° |
| N7 | S1 | O13 | 99.4° | 106.4° |
| S1 | N7 | H7 | 106.0° | 120.0° |
| C19 | C26 | C23 | 117.1° | 120.2° |
| C26 | C19 | C10 | 115.2° | 120.4° |
| C19 | C26 | H1 | 121.4° | 119.9° |
| C26 | C19 | H2 | 122.4° | 119.8° |
| C26 | C23 | F27 | 117.3° | 119.8° |
| C26 | C23 | C17 | 129.6° | 120.4° |
| C23 | C26 | H1 | 121.5° | 119.9° |
| C19 | C10 | S3 | 123.7° | 130.5° |
| C19 | C10 | C8 | 126.6° | 119.9° |
| C10 | C19 | H2 | 122.4° | 119.8° |
| F27 | C23 | C17 | 113.0° | 119.8° |
| C23 | C17 | C8 | 112.8° | 120.3° |
| C23 | C17 | H3 | 123.6° | 119.8° |
| S3 | C10 | C8 | 109.6° | 109.7° |
| C10 | S3 | C2 | 90.8° | 92.2° |
| C10 | C8 | C17 | 118.3° | 118.9° |
| C10 | C8 | C5 | 113.8° | 111.8° |
| C17 | C8 | C5 | 127.9° | 129.3° |
| C8 | C17 | H3 | 123.6° | 119.8° |
| S3 | C2 | C5 | 115.7° | 111.4° |
| S3 | C2 | S1 | 116.9° | 124.3° |
| C8 | C5 | C2 | 110.1° | 114.9° |
| C8 | C5 | C25 | 126.0° | 122.5° |
| C5 | C2 | S1 | 127.3° | 124.3° |
| C2 | C5 | C25 | 123.9° | 122.5° |
| C2 | S1 | O12 | 99.7° | 106.4° |
| C2 | S1 | O13 | 104.1° | 106.4° |
| C5 | C25 | H4 | 109.5° | 109.5° |
| C5 | C25 | H5 | 109.4° | 109.5° |
| C5 | C25 | H6 | 109.5° | 109.5° |
| O12 | S1 | O13 | 126.0° | 123.1° |
| H4 | C25 | H5 | 109.5° | 109.4° |
| H4 | C25 | H6 | 109.5° | 109.5° |
| H5 | C25 | H6 | 109.5° | 109.5° |
| H15 | C24 | H16 | 109.5° | 109.5° |
| H15 | C24 | H17 | 109.5° | 109.5° |
| H16 | C24 | H17 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N20 | C28 | C30 | H11 | 180.0° | 179.9° |
| C28 | N20 | C29 | C31 | 0.1° | 0.3° |
| N20 | C28 | C30 | C22 | 1.3° | 0.0° |
| N20 | C28 | C30 | H10 | 178.7° | 180.0° |
| C28 | N20 | C29 | H13 | 179.9° | 179.6° |
| C29 | N20 | C28 | C30 | 0.4° | 0.3° |
| N20 | C29 | C31 | H13 | 180.0° | 179.9° |
| N20 | C29 | C31 | C22 | 0.8° | 0.0° |
| C29 | N20 | C28 | H11 | 179.6° | 179.7° |
| N20 | C29 | C31 | H12 | 179.2° | 180.0° |
| C28 | C30 | C22 | H10 | 180.0° | 180.0° |
| C28 | C30 | C22 | C31 | 2.1° | 0.3° |
| C28 | C30 | C22 | C14 | 178.4° | 180.0° |
| C29 | C31 | C22 | C30 | 1.8° | 0.3° |
| C29 | C31 | C22 | H12 | 180.0° | 179.9° |
| C29 | C31 | C22 | C14 | 178.7° | 180.0° |
| C30 | C22 | C31 | C14 | 179.5° | 179.7° |
| C30 | C22 | C14 | C11 | 26.3° | 180.0° |
| C30 | C22 | C14 | C21 | 155.0° | 0.6° |
| C22 | C30 | C28 | H11 | 178.7° | 179.9° |
| C30 | C22 | C31 | H12 | 178.2° | 179.8° |
| C31 | C22 | C14 | C11 | 154.1° | 0.3° |
| C31 | C22 | C14 | C21 | 24.6° | 179.1° |
| C31 | C22 | C30 | H10 | 177.9° | 179.7° |
| C22 | C31 | C29 | H13 | 179.2° | 180.0° |
| C22 | C14 | C11 | C21 | 178.7° | 179.4° |
| C22 | C14 | C11 | C4 | 176.7° | 180.0° |
| C22 | C14 | C21 | C18 | 179.1° | 179.7° |
| C22 | C14 | C21 | H9 | 0.9° | 0.4° |
| C14 | C22 | C30 | H10 | 1.6° | 0.1° |
| C14 | C22 | C31 | H12 | 1.4° | 0.1° |
| C22 | C14 | C11 | H14 | 3.3° | 0.5° |
| C14 | C11 | C4 | H14 | 180.0° | 179.5° |
| C11 | C14 | C21 | C18 | 2.3° | 0.3° |
| C14 | C11 | C4 | S6 | 178.4° | 179.7° |
| C14 | C11 | C4 | C9 | 5.1° | 0.6° |
| C11 | C14 | C21 | H9 | 177.8° | 179.8° |
| C21 | C14 | C11 | C4 | 4.6° | 0.6° |
| C14 | C21 | C18 | H9 | 180.0° | 179.9° |
| C14 | C21 | C18 | C9 | 0.2° | 0.0° |
| C14 | C21 | C18 | H8 | 179.8° | 179.9° |
| C21 | C14 | C11 | H14 | 175.4° | 179.9° |
| C11 | C4 | S6 | O15 | 3.0° | 129.2° |
| C11 | C4 | S6 | C9 | 176.6° | 179.7° |
| C11 | C4 | C9 | C18 | 3.2° | 0.2° |
| C11 | C4 | S6 | C24 | 115.1° | 114.7° |
| C11 | C4 | S6 | O16 | 117.3° | 1.4° |
| C11 | C4 | C9 | N7 | 177.8° | 179.7° |
| C21 | C18 | C9 | C4 | 0.6° | 0.0° |
| C21 | C18 | C9 | H8 | 180.0° | 180.0° |
| C21 | C18 | C9 | N7 | 179.5° | 180.0° |
| O15 | S6 | C4 | C24 | 118.2° | 116.1° |
| O15 | S6 | C4 | O16 | 114.3° | 127.8° |
| O15 | S6 | C4 | C9 | 173.6° | 51.1° |
| O15 | S6 | C24 | O16 | 128.5° | 136.8° |
| O15 | S6 | C24 | H15 | 180.0° | 51.6° |
| O15 | S6 | C24 | H16 | 60.0° | 68.4° |
| O15 | S6 | C24 | H17 | 60.0° | 171.6° |
| S6 | C4 | C9 | C18 | 179.7° | 180.0° |
| C4 | S6 | C24 | O16 | 119.3° | 111.6° |
| S6 | C4 | C9 | N7 | 1.3° | 0.0° |
| S6 | C4 | C11 | H14 | 1.6° | 0.3° |
| C4 | S6 | C24 | H15 | 67.9° | 60.0° |
| C4 | S6 | C24 | H16 | 52.2° | 180.0° |
| C4 | S6 | C24 | H17 | 172.1° | 60.0° |
| C4 | C9 | C18 | N7 | 178.9° | 179.9° |
| C9 | C4 | S6 | C24 | 68.3° | 65.0° |
| C9 | C4 | S6 | O16 | 59.3° | 178.9° |
| C4 | C9 | N7 | S1 | 170.4° | 144.7° |
| C4 | C9 | N7 | H7 | 48.5° | 35.3° |
| C4 | C9 | C18 | H8 | 179.4° | 180.0° |
| C9 | C4 | C11 | H14 | 174.9° | 180.0° |
| C18 | C9 | N7 | S1 | 8.6° | 35.2° |
| C18 | C9 | N7 | H7 | 130.4° | 144.7° |
| C9 | C18 | C21 | H9 | 179.8° | 179.9° |
| S6 | C24 | H15 | H16 | 120.0° | 120.0° |
| S6 | C24 | H15 | H17 | 120.0° | 120.0° |
| S6 | C24 | H16 | H17 | 120.0° | 120.0° |
| O16 | S6 | C24 | H15 | 51.5° | 171.6° |
| O16 | S6 | C24 | H16 | 171.5° | 68.4° |
| O16 | S6 | C24 | H17 | 68.6° | 51.6° |
| C9 | N7 | S1 | H7 | 121.8° | 180.0° |
| C9 | N7 | S1 | C2 | 63.8° | 67.9° |
| C9 | N7 | S1 | O12 | 49.1° | 45.6° |
| C9 | N7 | S1 | O13 | 173.0° | 178.5° |
| N7 | C9 | C18 | H8 | 0.5° | 0.1° |
| N7 | S1 | C2 | S3 | 123.9° | 29.7° |
| N7 | S1 | C2 | C5 | 59.1° | 150.0° |
| N7 | S1 | C2 | O12 | 122.8° | 113.5° |
| N7 | S1 | C2 | O13 | 106.2° | 113.6° |
| N7 | S1 | O12 | O13 | 125.2° | 122.9° |
| C19 | C26 | C23 | H1 | 180.0° | 179.5° |
| C26 | C19 | C10 | H2 | 180.0° | 179.5° |
| C19 | C26 | C23 | F27 | 179.2° | 179.7° |
| C19 | C26 | C23 | C17 | 5.1° | 0.3° |
| C26 | C19 | C10 | S3 | 178.7° | 179.8° |
| C26 | C19 | C10 | C8 | 2.2° | 0.4° |
| C23 | C26 | C19 | C10 | 0.5° | 0.5° |
| C26 | C23 | F27 | C17 | 176.3° | 180.0° |
| C26 | C23 | C17 | C8 | 8.0° | 0.0° |
| C23 | C26 | C19 | H2 | 179.6° | 180.0° |
| C26 | C23 | C17 | H3 | 172.0° | 180.0° |
| C19 | C10 | S3 | C8 | 179.2° | 179.8° |
| C19 | C10 | C8 | C17 | 0.9° | 0.2° |
| C19 | C10 | S3 | C2 | 178.2° | 180.0° |
| C19 | C10 | C8 | C5 | 178.9° | 179.8° |
| C10 | C19 | C26 | H1 | 179.6° | 179.9° |
| F27 | C23 | C17 | C8 | 176.2° | 180.0° |
| F27 | C23 | C26 | H1 | 0.8° | 0.3° |
| F27 | C23 | C17 | H3 | 3.8° | 0.0° |
| C23 | C17 | C8 | C10 | 5.4° | 0.0° |
| C23 | C17 | C8 | H3 | 180.0° | 180.0° |
| C23 | C17 | C8 | C5 | 176.9° | 179.5° |
| C17 | C23 | C26 | H1 | 174.8° | 179.7° |
| S3 | C10 | C8 | C17 | 178.3° | 180.0° |
| S3 | C10 | C8 | C5 | 0.3° | 0.4° |
| C10 | S3 | C2 | C5 | 1.7° | 0.0° |
| C10 | S3 | C2 | S1 | 179.1° | 179.8° |
| S3 | C10 | C19 | H2 | 1.3° | 0.3° |
| C10 | C8 | C17 | C5 | 177.7° | 179.5° |
| C8 | C10 | S3 | C2 | 1.1° | 0.3° |
| C10 | C8 | C5 | C2 | 0.9° | 0.4° |
| C10 | C8 | C5 | C25 | 178.3° | 179.6° |
| C8 | C10 | C19 | H2 | 177.8° | 180.0° |
| C10 | C8 | C17 | H3 | 174.6° | 180.0° |
| C17 | C8 | C5 | C2 | 176.8° | 179.9° |
| C17 | C8 | C5 | C25 | 3.9° | 0.1° |
| S3 | C2 | C5 | C8 | 1.8° | 0.2° |
| S3 | C2 | C5 | S1 | 177.1° | 179.8° |
| S3 | C2 | C5 | C25 | 177.5° | 179.8° |
| S3 | C2 | S1 | O12 | 1.2° | 143.3° |
| S3 | C2 | S1 | O13 | 129.9° | 83.8° |
| C8 | C5 | C2 | C25 | 179.3° | 180.0° |
| C8 | C5 | C2 | S1 | 178.8° | 180.0° |
| C5 | C8 | C17 | H3 | 3.1° | 0.5° |
| C8 | C5 | C25 | H4 | 90.4° | 90.0° |
| C8 | C5 | C25 | H5 | 149.5° | 29.9° |
| C8 | C5 | C25 | H6 | 29.6° | 150.0° |
| C5 | C2 | S1 | O12 | 178.2° | 36.5° |
| C5 | C2 | S1 | O13 | 47.1° | 96.4° |
| C2 | C5 | C25 | H4 | 90.4° | 90.0° |
| C2 | C5 | C25 | H5 | 29.6° | 150.0° |
| C2 | C5 | C25 | H6 | 149.6° | 30.0° |
| S1 | C2 | C5 | C25 | 0.4° | 0.0° |
| C2 | S1 | O12 | O13 | 115.4° | 123.0° |
| C2 | S1 | N7 | H7 | 58.1° | 112.1° |
| C5 | C25 | H4 | H5 | 120.0° | 120.0° |
| C5 | C25 | H4 | H6 | 120.0° | 120.1° |
| C5 | C25 | H5 | H6 | 120.0° | 120.0° |
| O12 | S1 | N7 | H7 | 170.9° | 134.4° |
| O13 | S1 | N7 | H7 | 51.1° | 1.5° |
| H1 | C26 | C19 | H2 | 0.4° | 0.6° |
| H4 | C25 | H5 | H6 | 120.0° | 120.0° |
| H8 | C18 | C21 | H9 | 0.2° | 0.1° |
| H10 | C30 | C28 | H11 | 1.3° | 0.0° |
| H12 | C31 | C29 | H13 | 0.8° | 0.1° |
| H15 | C24 | H16 | H17 | 120.0° | 120.1° |
