A1MCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C16 | doub | 1.21Å | 1.26Å | |
| O4 | C16 | sing | 1.34Å | 1.26Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N3 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.21Å | 1.25Å | |
| N3 | C4 | sing | 1.37Å | 1.40Å | |
| N1 | C4 | sing | 1.36Å | 1.35Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C4 | N2 | doub | 1.32Å | 1.35Å | |
| O5 | C3 | doub | 1.22Å | 1.35Å | |
| N2 | C1 | sing | 1.33Å | 1.35Å | |
| C3 | C2 | sing | 1.42Å | 1.41Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.51Å | |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| N4 | C6 | sing | 1.35Å | 1.34Å | |
| N4 | C7 | sing | 1.47Å | 1.46Å | |
| C6 | O2 | doub | 1.22Å | 1.24Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C17 | sing | 1.48Å | 1.50Å | |
| C22 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| O4 | H17 | sing | 0.97Å | 0.95Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C16 | O4 | 121.9° | 120.0° |
| O3 | C16 | C15 | 118.7° | 120.0° |
| O4 | C16 | C15 | 119.4° | 120.0° |
| C16 | O4 | H17 | 109.5° | 117.0° |
| C16 | C15 | C14 | 114.5° | 109.5° |
| C16 | C15 | H8 | 108.2° | 109.5° |
| C16 | C15 | H9 | 108.2° | 109.4° |
| C15 | C14 | C5 | 114.0° | 109.5° |
| C14 | C15 | H8 | 108.2° | 109.5° |
| C14 | C15 | H9 | 108.2° | 109.5° |
| C15 | C14 | H10 | 108.3° | 109.5° |
| C15 | C14 | H11 | 108.3° | 109.4° |
| C14 | C5 | N3 | 113.9° | 120.0° |
| C14 | C5 | O1 | 122.4° | 120.0° |
| C5 | C14 | H10 | 108.4° | 109.5° |
| C5 | C14 | H11 | 108.3° | 109.5° |
| N3 | C5 | O1 | 123.7° | 119.9° |
| C5 | N3 | C4 | 129.0° | 120.0° |
| C5 | N3 | H5 | 115.5° | 120.0° |
| N3 | C4 | N1 | 116.8° | 119.1° |
| N3 | C4 | N2 | 118.9° | 119.1° |
| C4 | N3 | H5 | 115.5° | 120.0° |
| C4 | N1 | C3 | 117.5° | 120.0° |
| N1 | C4 | N2 | 124.2° | 121.8° |
| C4 | N1 | H4 | 121.2° | 119.9° |
| N1 | C3 | O5 | 115.5° | 120.7° |
| N1 | C3 | C2 | 123.8° | 118.5° |
| C3 | N1 | H4 | 121.2° | 120.1° |
| C4 | N2 | C1 | 117.1° | 121.6° |
| O5 | C3 | C2 | 120.7° | 120.8° |
| N2 | C1 | C2 | 124.0° | 119.7° |
| N2 | C1 | H1 | 118.0° | 120.2° |
| C3 | C2 | C1 | 113.3° | 118.3° |
| C3 | C2 | C6 | 123.7° | 120.8° |
| C1 | C2 | C6 | 122.9° | 120.8° |
| C2 | C1 | H1 | 118.0° | 120.1° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | C8 | 120.2° | 120.2° |
| C10 | C9 | H6 | 119.9° | 119.9° |
| C9 | C10 | H7 | 119.8° | 119.9° |
| C10 | C11 | C12 | 121.1° | 119.9° |
| C11 | C10 | H7 | 119.8° | 120.0° |
| C10 | C11 | H16 | 119.5° | 120.1° |
| C2 | C6 | N4 | 116.6° | 120.0° |
| C2 | C6 | O2 | 121.9° | 120.0° |
| C9 | C8 | C7 | 121.4° | 120.0° |
| C9 | C8 | C13 | 118.4° | 120.1° |
| C8 | C9 | H6 | 119.9° | 119.8° |
| C11 | C12 | C13 | 117.5° | 119.7° |
| C11 | C12 | C17 | 121.4° | 120.1° |
| C12 | C11 | H16 | 119.4° | 120.1° |
| C6 | N4 | C7 | 123.6° | 120.0° |
| N4 | C6 | O2 | 121.4° | 120.0° |
| C6 | N4 | H15 | 118.2° | 120.1° |
| N4 | C7 | C8 | 116.6° | 109.5° |
| N4 | C7 | H2 | 107.7° | 109.5° |
| N4 | C7 | H3 | 107.7° | 109.5° |
| C7 | N4 | H15 | 118.2° | 119.9° |
| C7 | C8 | C13 | 120.1° | 119.9° |
| C8 | C7 | H2 | 107.6° | 109.5° |
| C8 | C7 | H3 | 107.7° | 109.4° |
| C8 | C13 | C12 | 122.3° | 119.9° |
| C8 | C13 | H12 | 118.8° | 120.1° |
| C13 | C12 | C17 | 121.0° | 120.1° |
| C12 | C13 | H12 | 118.9° | 120.0° |
| C12 | C17 | C22 | 121.2° | 120.1° |
| C12 | C17 | C18 | 121.2° | 120.1° |
| C17 | C22 | C21 | 120.9° | 119.9° |
| C22 | C17 | C18 | 117.6° | 119.8° |
| C17 | C22 | H20 | 119.5° | 120.1° |
| C22 | C21 | C20 | 120.6° | 120.1° |
| C22 | C21 | H19 | 119.7° | 119.9° |
| C21 | C22 | H20 | 119.6° | 120.0° |
| C17 | C18 | C19 | 121.4° | 119.9° |
| C17 | C18 | H13 | 119.3° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.3° |
| C21 | C20 | H18 | 120.3° | 119.8° |
| C20 | C21 | H19 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H13 | 119.3° | 120.1° |
| C18 | C19 | H14 | 120.0° | 119.9° |
| C20 | C19 | H14 | 120.0° | 120.0° |
| C19 | C20 | H18 | 120.3° | 119.9° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C16 | O4 | C15 | 177.7° | 180.0° |
| O3 | C16 | C15 | C14 | 41.2° | 0.0° |
| O3 | C16 | C15 | H8 | 79.6° | 120.0° |
| O3 | C16 | C15 | H9 | 162.0° | 120.1° |
| O3 | C16 | O4 | H17 | 0.0° | 0.0° |
| O4 | C16 | C15 | C14 | 136.5° | 180.0° |
| O4 | C16 | C15 | H8 | 102.7° | 59.9° |
| O4 | C16 | C15 | H9 | 15.8° | 60.0° |
| C16 | C15 | C14 | H8 | 120.8° | 120.0° |
| C16 | C15 | C14 | H9 | 120.8° | 120.0° |
| C16 | C15 | C14 | C5 | 179.9° | 180.0° |
| C16 | C15 | H8 | H9 | 117.7° | 119.9° |
| C16 | C15 | C14 | H10 | 59.4° | 60.0° |
| C16 | C15 | C14 | H11 | 59.3° | 59.9° |
| C15 | C16 | O4 | H17 | 177.7° | 180.0° |
| C15 | C14 | C5 | H10 | 120.6° | 120.0° |
| C15 | C14 | C5 | H11 | 120.7° | 120.0° |
| C15 | C14 | C5 | N3 | 129.3° | 180.0° |
| C15 | C14 | C5 | O1 | 52.7° | 0.0° |
| C14 | C15 | H8 | H9 | 117.7° | 120.0° |
| C15 | C14 | H10 | H11 | 117.9° | 119.9° |
| C14 | C5 | N3 | O1 | 178.0° | 180.0° |
| C14 | C5 | N3 | C4 | 168.8° | 180.0° |
| C14 | C5 | N3 | H5 | 11.2° | 0.0° |
| C5 | C14 | C15 | H8 | 59.2° | 60.0° |
| C5 | C14 | C15 | H9 | 59.3° | 60.0° |
| C5 | C14 | H10 | H11 | 118.0° | 120.1° |
| C5 | N3 | C4 | H5 | 180.0° | 180.0° |
| C5 | N3 | C4 | N1 | 177.0° | 179.5° |
| C5 | N3 | C4 | N2 | 5.7° | 0.0° |
| N3 | C5 | C14 | H10 | 110.0° | 60.0° |
| N3 | C5 | C14 | H11 | 8.7° | 60.0° |
| O1 | C5 | N3 | C4 | 13.2° | 0.0° |
| O1 | C5 | N3 | H5 | 166.8° | 179.9° |
| O1 | C5 | C14 | H10 | 68.0° | 120.0° |
| O1 | C5 | C14 | H11 | 173.3° | 120.0° |
| N3 | C4 | N1 | N2 | 177.1° | 179.4° |
| N3 | C4 | N1 | C3 | 179.6° | 179.8° |
| N3 | C4 | N2 | C1 | 179.3° | 180.0° |
| N3 | C4 | N1 | H4 | 0.4° | 0.6° |
| C4 | N1 | C3 | H4 | 180.0° | 179.6° |
| C4 | N1 | C3 | O5 | 179.2° | 180.0° |
| N1 | C4 | N2 | C1 | 3.6° | 0.6° |
| C4 | N1 | C3 | C2 | 0.2° | 0.1° |
| N1 | C4 | N3 | H5 | 3.0° | 0.5° |
| C3 | N1 | C4 | N2 | 2.5° | 0.3° |
| N1 | C3 | O5 | C2 | 179.0° | 180.0° |
| N1 | C3 | C2 | C1 | 1.5° | 0.1° |
| N1 | C3 | C2 | C6 | 177.3° | 179.9° |
| C4 | N2 | C1 | C2 | 2.1° | 0.5° |
| C4 | N2 | C1 | H1 | 177.9° | 179.7° |
| N2 | C4 | N1 | H4 | 177.5° | 180.0° |
| N2 | C4 | N3 | H5 | 174.3° | 179.9° |
| O5 | C3 | C2 | C1 | 179.5° | 180.0° |
| O5 | C3 | C2 | C6 | 3.7° | 0.1° |
| O5 | C3 | N1 | H4 | 0.8° | 0.3° |
| N2 | C1 | C2 | C3 | 0.3° | 0.3° |
| N2 | C1 | C2 | H1 | 180.0° | 179.8° |
| N2 | C1 | C2 | C6 | 176.1° | 179.8° |
| C3 | C2 | C1 | C6 | 175.8° | 179.9° |
| C3 | C2 | C6 | N4 | 3.5° | 5.9° |
| C3 | C2 | C6 | O2 | 172.6° | 174.2° |
| C3 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C3 | N1 | H4 | 179.8° | 179.7° |
| C1 | C2 | C6 | N4 | 178.9° | 174.2° |
| C1 | C2 | C6 | O2 | 2.8° | 5.7° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 1.0° | 0.4° |
| C10 | C9 | C8 | C7 | 179.5° | 179.7° |
| C10 | C9 | C8 | C13 | 0.6° | 0.3° |
| C9 | C10 | C11 | H16 | 179.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C10 | C11 | C12 | H16 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 1.6° | 0.7° |
| C10 | C11 | C12 | C17 | 179.3° | 179.8° |
| C11 | C10 | C9 | H6 | 179.8° | 179.8° |
| C2 | C6 | N4 | O2 | 176.2° | 179.9° |
| C2 | C6 | N4 | C7 | 178.9° | 174.9° |
| C6 | C2 | C1 | H1 | 3.9° | 0.1° |
| C2 | C6 | N4 | H15 | 1.1° | 5.2° |
| C9 | C8 | C7 | N4 | 19.9° | 90.0° |
| C9 | C8 | C7 | C13 | 179.9° | 179.9° |
| C9 | C8 | C13 | C12 | 0.0° | 0.1° |
| C9 | C8 | C7 | H2 | 140.9° | 150.0° |
| C9 | C8 | C7 | H3 | 101.1° | 30.0° |
| C8 | C9 | C10 | H7 | 179.9° | 180.0° |
| C9 | C8 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C8 | 1.1° | 0.4° |
| C11 | C12 | C13 | C17 | 179.1° | 179.6° |
| C11 | C12 | C17 | C22 | 36.1° | 179.8° |
| C11 | C12 | C17 | C18 | 144.2° | 0.4° |
| C12 | C11 | C10 | H7 | 179.0° | 179.5° |
| C11 | C12 | C13 | H12 | 178.9° | 179.5° |
| C6 | N4 | C7 | H15 | 180.0° | 180.0° |
| C6 | N4 | C7 | C8 | 87.5° | 179.9° |
| C6 | N4 | C7 | H2 | 33.5° | 60.0° |
| C6 | N4 | C7 | H3 | 151.5° | 60.0° |
| C7 | N4 | C6 | O2 | 2.8° | 5.0° |
| N4 | C7 | C8 | H2 | 121.0° | 120.0° |
| N4 | C7 | C8 | H3 | 121.0° | 120.0° |
| N4 | C7 | C8 | C13 | 160.0° | 90.0° |
| N4 | C7 | H2 | H3 | 116.8° | 120.0° |
| O2 | C6 | N4 | H15 | 177.2° | 174.9° |
| C7 | C8 | C13 | C12 | 179.9° | 180.0° |
| C8 | C7 | H2 | H3 | 116.8° | 120.0° |
| C7 | C8 | C9 | H6 | 0.5° | 0.0° |
| C7 | C8 | C13 | H12 | 0.2° | 0.0° |
| C8 | C7 | N4 | H15 | 92.5° | 0.0° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C8 | C13 | C12 | C17 | 179.8° | 180.0° |
| C13 | C8 | C7 | H2 | 39.0° | 30.0° |
| C13 | C8 | C7 | H3 | 79.0° | 150.0° |
| C13 | C8 | C9 | H6 | 179.4° | 180.0° |
| C13 | C12 | C17 | C22 | 144.9° | 0.2° |
| C13 | C12 | C17 | C18 | 34.9° | 180.0° |
| C13 | C12 | C11 | H16 | 178.4° | 179.7° |
| C12 | C17 | C22 | C18 | 179.8° | 179.8° |
| C12 | C17 | C22 | C21 | 180.0° | 179.8° |
| C12 | C17 | C18 | C19 | 179.6° | 180.0° |
| C17 | C12 | C13 | H12 | 0.2° | 0.0° |
| C12 | C17 | C18 | H13 | 0.4° | 0.0° |
| C17 | C12 | C11 | H16 | 0.7° | 0.1° |
| C12 | C17 | C22 | H20 | 0.1° | 0.0° |
| C17 | C22 | C21 | H20 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 0.4° | 0.5° |
| C22 | C17 | C18 | C19 | 0.2° | 0.2° |
| C22 | C17 | C18 | H13 | 179.9° | 179.7° |
| C17 | C22 | C21 | H19 | 179.6° | 179.8° |
| C21 | C22 | C17 | C18 | 0.2° | 0.5° |
| C22 | C21 | C20 | H19 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.2° | 0.3° |
| C22 | C21 | C20 | H18 | 179.8° | 179.8° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | H14 | 179.7° | 180.0° |
| C18 | C17 | C22 | H20 | 179.7° | 179.8° |
| C21 | C20 | C19 | C18 | 0.2° | 0.0° |
| C21 | C20 | C19 | H18 | 180.0° | 179.9° |
| C21 | C20 | C19 | H14 | 179.9° | 180.0° |
| C20 | C21 | C22 | H20 | 179.5° | 179.7° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C18 | C19 | C20 | H18 | 179.8° | 180.0° |
| C20 | C19 | C18 | H13 | 179.6° | 180.0° |
| C19 | C20 | C21 | H19 | 179.8° | 180.0° |
| H2 | C7 | N4 | H15 | 146.5° | 120.0° |
| H3 | C7 | N4 | H15 | 28.5° | 120.0° |
| H6 | C9 | C10 | H7 | 0.1° | 0.3° |
| H7 | C10 | C11 | H16 | 1.0° | 0.1° |
| H8 | C15 | C14 | H10 | 179.9° | 60.0° |
| H8 | C15 | C14 | H11 | 61.5° | 180.0° |
| H9 | C15 | C14 | H10 | 61.4° | 180.0° |
| H9 | C15 | C14 | H11 | 179.9° | 60.0° |
| H13 | C18 | C19 | H14 | 0.3° | 0.0° |
| H14 | C19 | C20 | H18 | 0.1° | 0.1° |
| H18 | C20 | C21 | H19 | 0.2° | 0.0° |
| H19 | C21 | C22 | H20 | 0.4° | 0.0° |
