A1MDP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C24 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C17 | sing | 1.51Å | 1.49Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| S13 | C17 | sing | 1.75Å | 1.71Å | Aromatic |
| C17 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| S13 | C14 | sing | 1.70Å | 1.73Å | Aromatic |
| C1 | C16 | sing | 1.48Å | 1.47Å | |
| C16 | C15 | sing | 1.45Å | 1.45Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | O23 | doub | 1.22Å | 1.21Å | |
| C15 | C14 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | N21 | sing | 1.38Å | 1.35Å | |
| C18 | C15 | sing | 1.46Å | 1.52Å | |
| N21 | C22 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C22 | sing | 1.48Å | 1.50Å | |
| O19 | C18 | doub | 1.22Å | 1.23Å | |
| O20 | C18 | sing | 1.35Å | 1.24Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H27 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| C4 | H29 | sing | 1.08Å | 1.08Å | |
| C5 | H30 | sing | 1.08Å | 1.08Å | |
| C6 | H31 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| C10 | H34 | sing | 1.08Å | 1.08Å | |
| C11 | H35 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| N21 | H37 | sing | 0.97Å | 1.00Å | |
| O20 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C24 | C17 | 113.1° | 109.4° |
| C26 | C24 | C25 | 109.9° | 109.5° |
| C26 | C24 | H38 | 107.3° | 109.5° |
| C24 | C26 | H42 | 109.5° | 109.4° |
| C24 | C26 | H43 | 109.4° | 109.4° |
| C24 | C26 | H44 | 109.5° | 109.5° |
| C3 | C2 | C1 | 120.8° | 119.9° |
| C2 | C3 | C4 | 119.0° | 120.1° |
| C3 | C2 | H27 | 119.6° | 120.1° |
| C2 | C3 | H28 | 120.5° | 119.9° |
| C2 | C1 | C16 | 119.1° | 120.1° |
| C2 | C1 | C6 | 120.0° | 119.7° |
| C1 | C2 | H27 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.6° | 120.3° |
| C4 | C3 | H28 | 120.5° | 119.9° |
| C3 | C4 | H29 | 119.7° | 119.8° |
| C17 | C24 | C25 | 111.0° | 109.5° |
| C24 | C17 | S13 | 118.8° | 124.7° |
| C24 | C17 | C16 | 129.5° | 124.6° |
| C17 | C24 | H38 | 107.8° | 109.5° |
| C25 | C24 | H38 | 107.5° | 109.5° |
| C24 | C25 | H39 | 109.5° | 109.4° |
| C24 | C25 | H40 | 109.4° | 109.5° |
| C24 | C25 | H41 | 109.5° | 109.5° |
| S13 | C17 | C16 | 111.7° | 110.8° |
| C17 | S13 | C14 | 92.9° | 92.7° |
| C17 | C16 | C1 | 121.3° | 123.6° |
| C17 | C16 | C15 | 112.7° | 112.7° |
| S13 | C14 | C15 | 110.7° | 111.0° |
| S13 | C14 | N21 | 122.1° | 124.5° |
| C1 | C16 | C15 | 126.1° | 123.6° |
| C16 | C1 | C6 | 121.0° | 120.1° |
| C16 | C15 | C14 | 112.0° | 112.8° |
| C16 | C15 | C18 | 126.8° | 123.6° |
| C1 | C6 | C5 | 119.6° | 119.9° |
| C1 | C6 | H31 | 120.2° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C4 | H29 | 119.7° | 119.9° |
| C4 | C5 | H30 | 120.0° | 119.9° |
| O23 | C22 | N21 | 127.4° | 120.0° |
| O23 | C22 | C7 | 117.2° | 120.0° |
| C15 | C14 | N21 | 127.2° | 124.5° |
| C14 | C15 | C18 | 121.2° | 123.6° |
| C14 | N21 | C22 | 131.2° | 120.0° |
| C14 | N21 | H37 | 114.4° | 120.0° |
| C15 | C18 | O19 | 122.5° | 120.0° |
| C15 | C18 | O20 | 119.5° | 120.0° |
| N21 | C22 | C7 | 115.3° | 120.0° |
| C22 | N21 | H37 | 114.4° | 120.0° |
| C9 | C8 | C7 | 120.3° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H32 | 119.8° | 120.1° |
| C8 | C9 | H33 | 119.9° | 120.0° |
| C8 | C7 | C22 | 119.2° | 120.2° |
| C8 | C7 | C12 | 119.3° | 119.7° |
| C7 | C8 | H32 | 119.9° | 120.0° |
| C22 | C7 | C12 | 121.5° | 120.1° |
| O19 | C18 | O20 | 118.0° | 120.0° |
| C18 | O20 | H1 | 109.5° | 117.0° |
| C9 | C10 | C11 | 120.0° | 120.2° |
| C10 | C9 | H33 | 119.9° | 119.9° |
| C9 | C10 | H34 | 120.0° | 119.9° |
| C7 | C12 | C11 | 120.2° | 119.9° |
| C7 | C12 | H36 | 119.9° | 120.1° |
| C6 | C5 | H30 | 120.0° | 120.0° |
| C5 | C6 | H31 | 120.2° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C11 | C10 | H34 | 120.0° | 119.9° |
| C10 | C11 | H35 | 120.1° | 119.9° |
| C12 | C11 | H35 | 120.0° | 119.9° |
| C11 | C12 | H36 | 119.9° | 120.1° |
| H39 | C25 | H40 | 109.5° | 109.5° |
| H39 | C25 | H41 | 109.5° | 109.5° |
| H40 | C25 | H41 | 109.5° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H44 | 109.5° | 109.5° |
| H43 | C26 | H44 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C24 | C17 | C25 | 124.0° | 120.0° |
| C26 | C24 | C17 | H38 | 118.5° | 120.0° |
| C26 | C24 | C25 | H38 | 116.5° | 120.0° |
| C26 | C24 | C17 | S13 | 34.6° | 59.7° |
| C26 | C24 | C17 | C16 | 145.8° | 120.0° |
| C26 | C24 | C25 | H39 | 180.0° | 60.0° |
| C26 | C24 | C25 | H40 | 60.0° | 60.0° |
| C26 | C24 | C25 | H41 | 60.0° | 180.0° |
| C24 | C26 | H42 | H43 | 120.0° | 120.0° |
| C24 | C26 | H42 | H44 | 120.0° | 120.0° |
| C24 | C26 | H43 | H44 | 120.0° | 120.0° |
| C3 | C2 | C1 | H27 | 180.0° | 179.9° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C3 | C2 | C1 | C16 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H29 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C16 | C17 | 85.7° | 115.0° |
| C2 | C1 | C16 | C6 | 179.4° | 179.8° |
| C2 | C1 | C16 | C15 | 94.0° | 65.1° |
| C2 | C1 | C6 | C5 | 0.7° | 0.6° |
| C1 | C2 | C3 | H28 | 179.9° | 179.9° |
| C2 | C1 | C6 | H31 | 179.3° | 180.0° |
| C3 | C4 | C5 | H29 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | C3 | C2 | H27 | 179.9° | 180.0° |
| C3 | C4 | C5 | H30 | 179.8° | 180.0° |
| C17 | C24 | C25 | H38 | 117.7° | 120.0° |
| C24 | C17 | S13 | C16 | 179.6° | 179.8° |
| C24 | C17 | S13 | C14 | 179.8° | 179.9° |
| C24 | C17 | C16 | C1 | 0.3° | 0.1° |
| C24 | C17 | C16 | C15 | 179.9° | 180.0° |
| C17 | C24 | C25 | H39 | 54.2° | 60.0° |
| C17 | C24 | C25 | H40 | 174.2° | 180.0° |
| C17 | C24 | C25 | H41 | 65.8° | 60.0° |
| C17 | C24 | C26 | H42 | 180.0° | 60.0° |
| C17 | C24 | C26 | H43 | 60.0° | 180.0° |
| C17 | C24 | C26 | H44 | 60.0° | 59.9° |
| C25 | C24 | C17 | S13 | 89.4° | 60.3° |
| C25 | C24 | C17 | C16 | 90.2° | 120.0° |
| C24 | C25 | H39 | H40 | 120.0° | 120.0° |
| C24 | C25 | H39 | H41 | 120.0° | 120.0° |
| C24 | C25 | H40 | H41 | 120.0° | 120.0° |
| C25 | C24 | C26 | H42 | 55.4° | 180.0° |
| C25 | C24 | C26 | H43 | 175.4° | 60.0° |
| C25 | C24 | C26 | H44 | 64.6° | 60.0° |
| S13 | C17 | C16 | C1 | 179.9° | 179.7° |
| S13 | C17 | C16 | C15 | 0.3° | 0.2° |
| C17 | S13 | C14 | C15 | 0.7° | 0.4° |
| C17 | S13 | C14 | N21 | 179.7° | 179.9° |
| S13 | C17 | C24 | H38 | 153.1° | 179.7° |
| C16 | C17 | S13 | C14 | 0.6° | 0.3° |
| C17 | C16 | C1 | C15 | 179.7° | 179.9° |
| C17 | C16 | C1 | C6 | 94.8° | 64.7° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | C18 | 179.9° | 180.0° |
| C16 | C17 | C24 | H38 | 27.3° | 0.0° |
| S13 | C14 | C15 | C16 | 0.6° | 0.3° |
| S13 | C14 | C15 | N21 | 179.6° | 179.8° |
| S13 | C14 | C15 | C18 | 179.6° | 179.7° |
| S13 | C14 | N21 | C22 | 10.0° | 0.3° |
| S13 | C14 | N21 | H37 | 170.0° | 179.7° |
| C1 | C16 | C15 | C14 | 179.5° | 180.0° |
| C1 | C16 | C15 | C18 | 0.2° | 0.1° |
| C16 | C1 | C6 | C5 | 179.8° | 179.7° |
| C16 | C1 | C2 | H27 | 0.0° | 0.0° |
| C16 | C1 | C6 | H31 | 0.2° | 0.3° |
| C15 | C16 | C1 | C6 | 85.4° | 115.2° |
| C16 | C15 | C14 | C18 | 179.7° | 180.0° |
| C16 | C15 | C14 | N21 | 179.8° | 180.0° |
| C16 | C15 | C18 | O19 | 6.8° | 90.0° |
| C16 | C15 | C18 | O20 | 173.4° | 90.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.7° |
| C1 | C6 | C5 | H31 | 180.0° | 179.4° |
| C6 | C1 | C2 | H27 | 179.4° | 179.8° |
| C1 | C6 | C5 | H30 | 179.6° | 179.7° |
| C4 | C5 | C6 | H30 | 180.0° | 179.6° |
| C5 | C4 | C3 | H28 | 179.7° | 179.9° |
| C4 | C5 | C6 | H31 | 179.6° | 180.0° |
| O23 | C22 | N21 | C14 | 1.1° | 0.0° |
| O23 | C22 | N21 | C7 | 177.8° | 179.9° |
| O23 | C22 | C7 | C8 | 26.0° | 0.1° |
| O23 | C22 | C7 | C12 | 152.5° | 179.8° |
| O23 | C22 | N21 | H37 | 178.9° | 179.9° |
| C15 | C14 | N21 | C22 | 169.5° | 180.0° |
| C14 | C15 | C18 | O19 | 173.5° | 90.0° |
| C14 | C15 | C18 | O20 | 6.3° | 90.0° |
| C15 | C14 | N21 | H37 | 10.5° | 0.0° |
| N21 | C14 | C15 | C18 | 0.0° | 0.0° |
| C14 | N21 | C22 | H37 | 180.0° | 180.0° |
| C14 | N21 | C22 | C7 | 178.9° | 180.0° |
| C15 | C18 | O19 | O20 | 179.8° | 179.9° |
| C15 | C18 | O20 | H1 | 179.8° | 180.0° |
| N21 | C22 | C7 | C8 | 156.0° | 180.0° |
| N21 | C22 | C7 | C12 | 25.5° | 0.3° |
| C9 | C8 | C7 | H32 | 180.0° | 180.0° |
| C9 | C8 | C7 | C22 | 179.8° | 179.9° |
| C8 | C9 | C10 | H33 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 1.7° | 0.2° |
| C8 | C9 | C10 | C11 | 0.5° | 0.0° |
| C8 | C9 | C10 | H34 | 179.5° | 180.0° |
| C8 | C7 | C22 | C12 | 178.5° | 179.7° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C8 | C7 | C12 | C11 | 0.9° | 0.5° |
| C7 | C8 | C9 | H33 | 178.5° | 180.0° |
| C8 | C7 | C12 | H36 | 179.1° | 180.0° |
| C22 | C7 | C12 | C11 | 179.4° | 179.8° |
| C22 | C7 | C8 | H32 | 0.3° | 0.0° |
| C22 | C7 | C12 | H36 | 0.6° | 0.2° |
| C7 | C22 | N21 | H37 | 1.1° | 0.0° |
| O19 | C18 | O20 | H1 | 0.0° | 0.0° |
| C9 | C10 | C11 | H34 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C9 | C8 | H32 | 178.5° | 180.0° |
| C9 | C10 | C11 | H35 | 179.6° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.6° |
| C7 | C12 | C11 | H36 | 180.0° | 179.5° |
| C12 | C7 | C8 | H32 | 178.3° | 179.7° |
| C7 | C12 | C11 | H35 | 179.8° | 179.7° |
| C6 | C5 | C4 | H29 | 179.8° | 179.7° |
| C10 | C11 | C12 | H35 | 180.0° | 179.7° |
| C11 | C10 | C9 | H33 | 179.5° | 180.0° |
| C10 | C11 | C12 | H36 | 179.9° | 179.9° |
| C12 | C11 | C10 | H34 | 179.6° | 179.7° |
| H27 | C2 | C3 | H28 | 0.1° | 0.0° |
| H28 | C3 | C4 | H29 | 0.3° | 0.0° |
| H29 | C4 | C5 | H30 | 0.2° | 0.1° |
| H30 | C5 | C6 | H31 | 0.4° | 0.4° |
| H32 | C8 | C9 | H33 | 1.6° | 0.0° |
| H33 | C9 | C10 | H34 | 0.5° | 0.0° |
| H34 | C10 | C11 | H35 | 0.4° | 0.0° |
| H35 | C11 | C12 | H36 | 0.1° | 0.2° |
| H38 | C24 | C25 | H39 | 63.5° | 180.0° |
| H38 | C24 | C25 | H40 | 56.5° | 60.0° |
| H38 | C24 | C25 | H41 | 176.5° | 60.0° |
| H38 | C24 | C26 | H42 | 61.2° | 60.0° |
| H38 | C24 | C26 | H43 | 58.8° | 60.0° |
| H38 | C24 | C26 | H44 | 178.8° | 180.0° |
| H39 | C25 | H40 | H41 | 120.0° | 120.0° |
| H42 | C26 | H43 | H44 | 120.0° | 120.0° |
