A1MDA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C07 | doub | 1.22Å | 1.18Å | |
| C07 | N09 | sing | 1.34Å | 1.47Å | |
| C07 | S06 | sing | 1.77Å | 1.67Å | |
| N09 | C10 | sing | 1.38Å | 1.66Å | |
| S06 | C05 | sing | 1.77Å | 1.66Å | |
| C10 | C05 | sing | 1.39Å | 1.49Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.37Å | 1.43Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.44Å | |
| C04 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.47Å | |
| C12 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C02 | C14 | sing | 1.51Å | 1.55Å | |
| C02 | O01 | doub | 1.21Å | 1.20Å | |
| C14 | C15 | sing | 1.53Å | 1.46Å | |
| C14 | C27 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C27 | N18 | sing | 1.47Å | 1.42Å | |
| N18 | C17 | sing | 1.47Å | 1.46Å | |
| N18 | C19 | sing | 1.47Å | 1.22Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| N03 | H7 | sing | 0.97Å | 1.00Å | |
| N09 | H8 | sing | 0.97Å | 1.00Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C07 | N09 | 113.7° | 127.0° |
| O08 | C07 | S06 | 134.1° | 127.0° |
| N09 | C07 | S06 | 112.1° | 106.0° |
| C07 | N09 | C10 | 108.0° | 118.6° |
| C07 | N09 | H8 | 126.0° | 120.6° |
| C07 | S06 | C05 | 100.3° | 94.7° |
| N09 | C10 | C05 | 107.6° | 114.5° |
| N09 | C10 | C11 | 128.8° | 127.9° |
| C10 | N09 | H8 | 126.0° | 120.7° |
| S06 | C05 | C10 | 112.0° | 106.1° |
| S06 | C05 | C04 | 132.8° | 132.3° |
| C05 | C10 | C11 | 123.6° | 117.5° |
| C10 | C05 | C04 | 115.2° | 121.5° |
| C10 | C11 | C12 | 120.2° | 120.9° |
| C10 | C11 | H1 | 119.9° | 119.5° |
| C05 | C04 | N03 | 117.5° | 120.1° |
| C05 | C04 | C13 | 122.8° | 119.8° |
| C11 | C12 | C13 | 118.0° | 121.0° |
| C12 | C11 | H1 | 119.9° | 119.6° |
| C11 | C12 | H2 | 121.0° | 119.6° |
| N03 | C04 | C13 | 119.6° | 120.1° |
| C04 | N03 | C02 | 114.4° | 120.0° |
| C04 | N03 | H7 | 122.8° | 120.0° |
| C04 | C13 | C12 | 120.2° | 119.3° |
| C04 | C13 | H3 | 119.9° | 120.4° |
| N03 | C02 | C14 | 117.6° | 120.0° |
| N03 | C02 | O01 | 121.0° | 120.0° |
| C02 | N03 | H7 | 122.8° | 120.0° |
| C13 | C12 | H2 | 121.0° | 119.5° |
| C12 | C13 | H3 | 119.9° | 120.4° |
| C14 | C02 | O01 | 121.3° | 120.0° |
| C02 | C14 | C15 | 108.4° | 109.5° |
| C02 | C14 | C27 | 106.1° | 109.5° |
| C02 | C14 | H4 | 109.9° | 109.5° |
| C15 | C14 | C27 | 111.0° | 109.3° |
| C14 | C15 | C16 | 111.8° | 109.2° |
| C15 | C14 | H4 | 111.2° | 109.5° |
| C14 | C15 | H5 | 108.9° | 109.5° |
| C14 | C15 | H6 | 108.9° | 109.5° |
| C14 | C27 | N18 | 108.6° | 109.5° |
| C27 | C14 | H4 | 110.1° | 109.5° |
| C14 | C27 | H22 | 109.7° | 109.5° |
| C14 | C27 | H23 | 109.7° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.3° |
| C16 | C15 | H5 | 108.9° | 109.5° |
| C16 | C15 | H6 | 108.9° | 109.5° |
| C15 | C16 | H9 | 108.6° | 109.5° |
| C15 | C16 | H10 | 108.6° | 109.5° |
| C16 | C17 | N18 | 112.6° | 109.5° |
| C17 | C16 | H9 | 108.6° | 109.5° |
| C17 | C16 | H10 | 108.6° | 109.5° |
| C16 | C17 | H11 | 108.7° | 109.4° |
| C16 | C17 | H12 | 108.7° | 109.4° |
| C27 | N18 | C17 | 111.8° | 111.2° |
| C27 | N18 | C19 | 112.3° | 111.0° |
| N18 | C27 | H22 | 109.7° | 109.5° |
| N18 | C27 | H23 | 109.7° | 109.4° |
| C17 | N18 | C19 | 115.9° | 111.0° |
| N18 | C17 | H11 | 108.7° | 109.4° |
| N18 | C17 | H12 | 108.7° | 109.5° |
| N18 | C19 | C20 | 113.6° | 109.4° |
| N18 | C19 | H14 | 108.4° | 109.5° |
| N18 | C19 | H15 | 108.4° | 109.5° |
| C19 | C20 | C21 | 111.6° | 109.5° |
| C20 | C19 | H14 | 108.4° | 109.4° |
| C20 | C19 | H15 | 108.4° | 109.4° |
| C19 | C20 | H16 | 108.9° | 109.5° |
| C19 | C20 | H17 | 109.0° | 109.5° |
| C20 | C21 | C26 | 119.4° | 119.6° |
| C20 | C21 | N22 | 119.3° | 119.6° |
| C21 | C20 | H16 | 109.0° | 109.5° |
| C21 | C20 | H17 | 109.0° | 109.5° |
| C26 | C21 | N22 | 121.3° | 120.8° |
| C21 | C26 | C25 | 117.4° | 119.1° |
| C21 | C26 | H21 | 121.3° | 120.4° |
| C21 | N22 | C23 | 123.8° | 121.7° |
| C26 | C25 | C24 | 119.3° | 118.5° |
| C26 | C25 | H20 | 120.3° | 120.7° |
| C25 | C26 | H21 | 121.3° | 120.5° |
| N22 | C23 | C24 | 117.7° | 120.7° |
| N22 | C23 | H18 | 121.2° | 119.6° |
| C25 | C24 | C23 | 120.5° | 119.2° |
| C25 | C24 | H19 | 119.8° | 120.4° |
| C24 | C25 | H20 | 120.3° | 120.8° |
| C24 | C23 | H18 | 121.2° | 119.7° |
| C23 | C24 | H19 | 119.8° | 120.4° |
| H5 | C15 | H6 | 109.5° | 109.6° |
| H9 | C16 | H10 | 109.5° | 109.6° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.4° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C07 | N09 | S06 | 179.5° | 179.5° |
| O08 | C07 | N09 | C10 | 179.8° | 179.9° |
| O08 | C07 | S06 | C05 | 180.0° | 179.8° |
| O08 | C07 | N09 | H8 | 0.2° | 0.5° |
| C07 | N09 | C10 | H8 | 180.0° | 179.5° |
| N09 | C07 | S06 | C05 | 0.6° | 0.3° |
| C07 | N09 | C10 | C05 | 0.5° | 0.4° |
| C07 | N09 | C10 | C11 | 179.5° | 179.8° |
| S06 | C07 | N09 | C10 | 0.7° | 0.4° |
| C07 | S06 | C05 | C10 | 0.2° | 0.0° |
| C07 | S06 | C05 | C04 | 178.9° | 180.0° |
| S06 | C07 | N09 | H8 | 179.3° | 180.0° |
| N09 | C10 | C05 | S06 | 0.1° | 0.2° |
| N09 | C10 | C05 | C11 | 180.0° | 179.8° |
| N09 | C10 | C05 | C04 | 179.4° | 179.8° |
| N09 | C10 | C11 | C12 | 179.5° | 179.8° |
| N09 | C10 | C11 | H1 | 0.5° | 0.3° |
| S06 | C05 | C10 | C04 | 179.3° | 179.9° |
| S06 | C05 | C10 | C11 | 179.9° | 180.0° |
| S06 | C05 | C04 | N03 | 2.4° | 0.0° |
| S06 | C05 | C04 | C13 | 179.5° | 180.0° |
| C05 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C05 | C04 | N03 | 178.5° | 180.0° |
| C10 | C05 | C04 | C13 | 0.5° | 0.0° |
| C05 | C10 | C11 | H1 | 179.5° | 179.9° |
| C05 | C10 | N09 | H8 | 179.5° | 180.0° |
| C11 | C10 | C05 | C04 | 0.6° | 0.1° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C10 | C11 | C12 | H2 | 179.8° | 179.9° |
| C11 | C10 | N09 | H8 | 0.5° | 0.2° |
| C05 | C04 | N03 | C13 | 178.1° | 180.0° |
| C05 | C04 | N03 | C02 | 141.9° | 145.4° |
| C05 | C04 | C13 | C12 | 0.2° | 0.0° |
| C05 | C04 | C13 | H3 | 179.7° | 180.0° |
| C05 | C04 | N03 | H7 | 38.1° | 34.6° |
| C11 | C12 | C13 | C04 | 0.1° | 0.1° |
| C11 | C12 | C13 | H2 | 180.0° | 179.9° |
| C11 | C12 | C13 | H3 | 179.9° | 180.0° |
| C04 | N03 | C02 | H7 | 180.0° | 180.0° |
| N03 | C04 | C13 | C12 | 178.2° | 179.9° |
| C04 | N03 | C02 | C14 | 177.8° | 175.6° |
| C04 | N03 | C02 | O01 | 0.8° | 4.3° |
| N03 | C04 | C13 | H3 | 1.8° | 0.0° |
| C13 | C04 | N03 | C02 | 40.0° | 34.5° |
| C04 | C13 | C12 | H3 | 180.0° | 179.9° |
| C04 | C13 | C12 | H2 | 179.9° | 180.0° |
| C13 | C04 | N03 | H7 | 140.0° | 145.4° |
| N03 | C02 | C14 | O01 | 177.0° | 179.9° |
| N03 | C02 | C14 | C15 | 67.3° | 60.0° |
| N03 | C02 | C14 | C27 | 173.4° | 179.8° |
| N03 | C02 | C14 | H4 | 54.4° | 60.1° |
| C13 | C12 | C11 | H1 | 179.8° | 180.0° |
| C02 | C14 | C15 | C27 | 116.2° | 119.9° |
| C02 | C14 | C15 | H4 | 120.9° | 120.1° |
| C02 | C14 | C27 | H4 | 118.9° | 120.1° |
| C02 | C14 | C15 | C16 | 172.1° | 177.6° |
| C02 | C14 | C27 | N18 | 179.4° | 179.1° |
| C02 | C14 | C15 | H5 | 67.6° | 62.5° |
| C02 | C14 | C15 | H6 | 51.7° | 57.7° |
| C14 | C02 | N03 | H7 | 2.2° | 4.5° |
| C02 | C14 | C27 | H22 | 59.5° | 59.1° |
| C02 | C14 | C27 | H23 | 60.7° | 60.9° |
| O01 | C02 | C14 | C15 | 109.7° | 120.1° |
| O01 | C02 | C14 | C27 | 9.6° | 0.2° |
| O01 | C02 | C14 | H4 | 128.6° | 119.8° |
| O01 | C02 | N03 | H7 | 179.2° | 175.6° |
| C15 | C14 | C27 | H4 | 123.6° | 120.0° |
| C14 | C15 | C16 | H5 | 120.3° | 119.9° |
| C14 | C15 | C16 | H6 | 120.3° | 119.9° |
| C14 | C15 | C16 | C17 | 48.1° | 57.6° |
| C15 | C14 | C27 | N18 | 61.8° | 59.2° |
| C14 | C15 | H5 | H6 | 118.9° | 120.1° |
| C14 | C15 | C16 | H9 | 72.5° | 62.3° |
| C14 | C15 | C16 | H10 | 168.6° | 177.6° |
| C15 | C14 | C27 | H22 | 58.1° | 60.9° |
| C15 | C14 | C27 | H23 | 178.3° | 179.2° |
| C27 | C14 | C15 | C16 | 55.9° | 57.7° |
| C14 | C27 | N18 | H22 | 119.9° | 120.0° |
| C14 | C27 | N18 | H23 | 119.9° | 120.0° |
| C14 | C27 | N18 | C17 | 60.0° | 61.8° |
| C14 | C27 | N18 | C19 | 167.7° | 174.2° |
| C27 | C14 | C15 | H5 | 176.2° | 177.6° |
| C27 | C14 | C15 | H6 | 64.5° | 62.2° |
| C14 | C27 | H22 | H23 | 120.4° | 120.0° |
| C15 | C16 | C17 | H9 | 120.5° | 119.9° |
| C15 | C16 | C17 | H10 | 120.5° | 119.9° |
| C15 | C16 | C17 | N18 | 46.4° | 59.2° |
| C16 | C15 | C14 | H4 | 67.1° | 62.3° |
| C16 | C15 | H5 | H6 | 119.0° | 120.2° |
| C15 | C16 | H9 | H10 | 118.4° | 120.1° |
| C15 | C16 | C17 | H11 | 166.8° | 179.2° |
| C15 | C16 | C17 | H12 | 74.1° | 60.8° |
| C16 | C17 | N18 | C27 | 53.3° | 61.8° |
| C16 | C17 | N18 | H11 | 120.5° | 120.0° |
| C16 | C17 | N18 | H12 | 120.5° | 120.0° |
| C16 | C17 | N18 | C19 | 176.2° | 174.2° |
| C17 | C16 | C15 | H5 | 168.4° | 177.6° |
| C17 | C16 | C15 | H6 | 72.3° | 62.2° |
| C17 | C16 | H9 | H10 | 118.4° | 120.1° |
| C16 | C17 | H11 | H12 | 118.6° | 120.0° |
| C27 | N18 | C17 | C19 | 130.5° | 124.0° |
| C27 | N18 | C19 | C20 | 50.6° | 169.8° |
| N18 | C27 | C14 | H4 | 61.8° | 60.8° |
| C27 | N18 | C17 | H11 | 173.8° | 178.2° |
| C27 | N18 | C17 | H12 | 67.2° | 58.2° |
| C27 | N18 | C19 | H14 | 70.0° | 70.2° |
| C27 | N18 | C19 | H15 | 171.2° | 49.8° |
| N18 | C27 | H22 | H23 | 120.4° | 120.0° |
| C17 | N18 | C19 | C20 | 79.6° | 66.1° |
| N18 | C17 | C16 | H9 | 74.2° | 60.7° |
| N18 | C17 | C16 | H10 | 166.9° | 179.1° |
| N18 | C17 | H11 | H12 | 118.6° | 120.0° |
| C17 | N18 | C19 | H14 | 159.8° | 53.9° |
| C17 | N18 | C19 | H15 | 41.0° | 174.0° |
| C17 | N18 | C27 | H22 | 59.9° | 58.3° |
| C17 | N18 | C27 | H23 | 179.9° | 178.2° |
| N18 | C19 | C20 | H14 | 120.6° | 120.0° |
| N18 | C19 | C20 | H15 | 120.6° | 120.0° |
| N18 | C19 | C20 | C21 | 169.6° | 179.9° |
| C19 | N18 | C17 | H11 | 55.8° | 54.2° |
| C19 | N18 | C17 | H12 | 63.3° | 65.8° |
| N18 | C19 | H14 | H15 | 118.1° | 120.0° |
| N18 | C19 | C20 | H16 | 49.3° | 59.9° |
| N18 | C19 | C20 | H17 | 70.0° | 60.0° |
| C19 | N18 | C27 | H22 | 72.4° | 65.8° |
| C19 | N18 | C27 | H23 | 47.8° | 54.2° |
| C19 | C20 | C21 | H16 | 120.3° | 120.0° |
| C19 | C20 | C21 | H17 | 120.3° | 120.0° |
| C19 | C20 | C21 | C26 | 125.3° | 125.0° |
| C19 | C20 | C21 | N22 | 53.7° | 54.7° |
| C20 | C19 | H14 | H15 | 118.1° | 120.0° |
| C19 | C20 | H16 | H17 | 119.0° | 120.0° |
| C20 | C21 | C26 | N22 | 178.9° | 179.8° |
| C20 | C21 | C26 | C25 | 179.6° | 179.8° |
| C20 | C21 | N22 | C23 | 179.6° | 180.0° |
| C21 | C20 | C19 | H14 | 69.8° | 60.0° |
| C21 | C20 | C19 | H15 | 49.0° | 60.0° |
| C21 | C20 | H16 | H17 | 119.0° | 120.0° |
| C20 | C21 | C26 | H21 | 0.4° | 0.1° |
| C21 | C26 | C25 | H21 | 180.0° | 179.8° |
| C26 | C21 | N22 | C23 | 0.6° | 0.3° |
| C21 | C26 | C25 | C24 | 0.5° | 0.5° |
| C26 | C21 | C20 | H16 | 114.4° | 5.0° |
| C26 | C21 | C20 | H17 | 4.9° | 114.9° |
| C21 | C26 | C25 | H20 | 179.5° | 179.7° |
| N22 | C21 | C26 | C25 | 0.6° | 0.5° |
| C21 | N22 | C23 | C24 | 0.4° | 0.0° |
| N22 | C21 | C20 | H16 | 66.6° | 174.7° |
| N22 | C21 | C20 | H17 | 174.0° | 65.3° |
| C21 | N22 | C23 | H18 | 179.6° | 180.0° |
| N22 | C21 | C26 | H21 | 179.4° | 179.7° |
| C26 | C25 | C24 | H20 | 180.0° | 179.8° |
| C26 | C25 | C24 | C23 | 0.3° | 0.3° |
| C26 | C25 | C24 | H19 | 179.6° | 179.8° |
| N22 | C23 | C24 | C25 | 0.3° | 0.0° |
| N22 | C23 | C24 | H18 | 180.0° | 180.0° |
| N22 | C23 | C24 | H19 | 179.7° | 180.0° |
| C25 | C24 | C23 | H19 | 180.0° | 179.9° |
| C25 | C24 | C23 | H18 | 179.8° | 180.0° |
| C24 | C25 | C26 | H21 | 179.5° | 179.7° |
| C23 | C24 | C25 | H20 | 179.6° | 180.0° |
| H1 | C11 | C12 | H2 | 0.2° | 0.1° |
| H2 | C12 | C13 | H3 | 0.1° | 0.1° |
| H4 | C14 | C15 | H5 | 53.3° | 57.6° |
| H4 | C14 | C15 | H6 | 172.6° | 177.8° |
| H4 | C14 | C27 | H22 | 178.3° | 179.2° |
| H4 | C14 | C27 | H23 | 58.1° | 59.2° |
| H5 | C15 | C16 | H9 | 47.9° | 57.6° |
| H5 | C15 | C16 | H10 | 71.1° | 62.5° |
| H6 | C15 | C16 | H9 | 167.2° | 177.9° |
| H6 | C15 | C16 | H10 | 48.2° | 57.7° |
| H9 | C16 | C17 | H11 | 46.3° | 59.3° |
| H9 | C16 | C17 | H12 | 165.4° | 179.3° |
| H10 | C16 | C17 | H11 | 72.7° | 60.9° |
| H10 | C16 | C17 | H12 | 46.4° | 59.1° |
| H14 | C19 | C20 | H16 | 169.9° | 180.0° |
| H14 | C19 | C20 | H17 | 50.6° | 60.0° |
| H15 | C19 | C20 | H16 | 71.3° | 60.0° |
| H15 | C19 | C20 | H17 | 169.3° | 180.0° |
| H18 | C23 | C24 | H19 | 0.3° | 0.1° |
| H19 | C24 | C25 | H20 | 0.4° | 0.1° |
| H20 | C25 | C26 | H21 | 0.5° | 0.1° |
