MD8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C13 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.55Å | 1.51Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C14 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C10 | C9 | sing | 1.55Å | 1.51Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | C12 | sing | 1.51Å | 1.53Å | |
| C12 | N | sing | 1.47Å | 1.47Å | |
| C9 | N | sing | 1.47Å | 1.47Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.35Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | O | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N2 | sing | 1.47Å | 1.48Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C18 | O2 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| N2 | H23 | sing | 1.01Å | 1.00Å | |
| N2 | H24 | sing | 1.01Å | 1.00Å | |
| O2 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C13 | N1 | 123.4° | 120.0° |
| O1 | C13 | C12 | 119.8° | 120.0° |
| C10 | C11 | C12 | 104.4° | 103.0° |
| C11 | C10 | C9 | 104.1° | 101.6° |
| C11 | C10 | H3 | 110.8° | 110.8° |
| C11 | C10 | H4 | 110.8° | 111.1° |
| C10 | C11 | H5 | 110.7° | 110.7° |
| C10 | C11 | H6 | 110.7° | 110.7° |
| C11 | C12 | C13 | 110.1° | 109.9° |
| C11 | C12 | N | 103.3° | 107.2° |
| C12 | C11 | H5 | 110.7° | 110.7° |
| C12 | C11 | H6 | 110.7° | 110.7° |
| C11 | C12 | H7 | 110.7° | 109.9° |
| N1 | C14 | C15 | 113.5° | 109.4° |
| C14 | N1 | C13 | 122.7° | 120.0° |
| N1 | C14 | H8 | 108.5° | 109.5° |
| N1 | C14 | H9 | 108.5° | 109.4° |
| C14 | N1 | H22 | 118.6° | 120.0° |
| C14 | C15 | C20 | 121.4° | 119.9° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C15 | C14 | H8 | 108.4° | 109.5° |
| C15 | C14 | H9 | 108.4° | 109.5° |
| C10 | C9 | N | 102.8° | 104.9° |
| C9 | C10 | H3 | 110.8° | 111.0° |
| C9 | C10 | H4 | 110.8° | 111.0° |
| C10 | C9 | H20 | 111.1° | 110.4° |
| C10 | C9 | H21 | 111.1° | 110.4° |
| N1 | C13 | C12 | 116.8° | 120.0° |
| C13 | N1 | H22 | 118.6° | 120.0° |
| C13 | C12 | N | 110.3° | 109.9° |
| C13 | C12 | H7 | 110.7° | 110.0° |
| C12 | N | C9 | 112.2° | 108.7° |
| C12 | N | C8 | 118.7° | 125.6° |
| N | C12 | H7 | 111.5° | 109.9° |
| C9 | N | C8 | 129.1° | 125.7° |
| N | C9 | H20 | 111.1° | 110.3° |
| N | C9 | H21 | 111.1° | 110.4° |
| C20 | C15 | C16 | 118.1° | 120.1° |
| C15 | C20 | C19 | 121.2° | 120.0° |
| C15 | C20 | H14 | 119.4° | 120.0° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C15 | C16 | H10 | 119.3° | 119.9° |
| C20 | C19 | C18 | 120.0° | 119.9° |
| C20 | C19 | H12 | 120.0° | 120.0° |
| C19 | C20 | H14 | 119.4° | 120.0° |
| N | C8 | O | 121.3° | 120.0° |
| N | C8 | C7 | 119.3° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C17 | C16 | H10 | 119.3° | 120.1° |
| C16 | C17 | H11 | 120.0° | 120.0° |
| O | C8 | C7 | 119.4° | 120.0° |
| C8 | C7 | N2 | 107.6° | 109.5° |
| C8 | C7 | C6 | 109.4° | 109.5° |
| C8 | C7 | H19 | 109.8° | 109.5° |
| C19 | C18 | C17 | 119.3° | 119.9° |
| C19 | C18 | O2 | 121.8° | 120.0° |
| C18 | C19 | H12 | 120.0° | 120.0° |
| C17 | C18 | O2 | 118.9° | 120.1° |
| C18 | C17 | H11 | 120.0° | 120.1° |
| N2 | C7 | C6 | 109.3° | 109.5° |
| N2 | C7 | H19 | 110.8° | 109.5° |
| C7 | N2 | H23 | 109.5° | 111.0° |
| C7 | N2 | H24 | 109.5° | 111.0° |
| C7 | C6 | C3 | 114.4° | 109.5° |
| C7 | C6 | H17 | 108.2° | 109.5° |
| C7 | C6 | H18 | 108.2° | 109.4° |
| C6 | C7 | H19 | 109.9° | 109.4° |
| C18 | O2 | H26 | 109.5° | 113.9° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C4 | C5 | C | 120.2° | 120.0° |
| C5 | C4 | H15 | 119.6° | 120.0° |
| C4 | C5 | H16 | 119.9° | 120.0° |
| C4 | C3 | C6 | 120.8° | 120.0° |
| C4 | C3 | C2 | 118.4° | 120.0° |
| C3 | C4 | H15 | 119.6° | 120.0° |
| C5 | C | C1 | 119.6° | 120.0° |
| C5 | C | H1 | 120.2° | 120.0° |
| C | C5 | H16 | 119.9° | 120.0° |
| C6 | C3 | C2 | 120.8° | 120.0° |
| C3 | C6 | H17 | 108.2° | 109.5° |
| C3 | C6 | H18 | 108.2° | 109.5° |
| C3 | C2 | C1 | 120.7° | 120.0° |
| C3 | C2 | H13 | 119.6° | 120.0° |
| C | C1 | C2 | 120.3° | 120.0° |
| C1 | C | H1 | 120.2° | 120.0° |
| C | C1 | H2 | 119.9° | 120.0° |
| C2 | C1 | H2 | 119.8° | 120.0° |
| C1 | C2 | H13 | 119.6° | 120.0° |
| H3 | C10 | H4 | 109.5° | 111.0° |
| H5 | C11 | H6 | 109.5° | 110.8° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.4° |
| H20 | C9 | H21 | 109.5° | 110.4° |
| H23 | N2 | H24 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C13 | C12 | C11 | 71.9° | 118.5° |
| O1 | C13 | N1 | C14 | 2.4° | 0.1° |
| O1 | C13 | N1 | C12 | 179.6° | 179.9° |
| O1 | C13 | C12 | N | 41.5° | 0.7° |
| O1 | C13 | C12 | H7 | 165.4° | 120.4° |
| O1 | C13 | N1 | H22 | 177.6° | 180.0° |
| C10 | C11 | C12 | H5 | 119.2° | 118.4° |
| C10 | C11 | C12 | H6 | 119.2° | 118.4° |
| C11 | C10 | C9 | H3 | 119.1° | 117.9° |
| C11 | C10 | C9 | H4 | 119.1° | 118.2° |
| C10 | C11 | C12 | C13 | 142.1° | 97.1° |
| C10 | C11 | C12 | N | 24.3° | 22.3° |
| C11 | C10 | C9 | N | 33.3° | 36.9° |
| C11 | C10 | H3 | H4 | 122.5° | 123.9° |
| C10 | C11 | H5 | H6 | 122.4° | 123.3° |
| C10 | C11 | C12 | H7 | 95.1° | 141.7° |
| C11 | C10 | C9 | H20 | 85.6° | 81.9° |
| C11 | C10 | C9 | H21 | 152.2° | 155.8° |
| C12 | C11 | C10 | C9 | 36.2° | 35.5° |
| C11 | C12 | C13 | N1 | 107.8° | 61.4° |
| C11 | C12 | C13 | N | 113.4° | 117.8° |
| C11 | C12 | C13 | H7 | 122.7° | 121.1° |
| C11 | C12 | N | H7 | 118.9° | 119.4° |
| C11 | C12 | N | C9 | 3.5° | 0.8° |
| C11 | C12 | N | C8 | 175.0° | 178.9° |
| C12 | C11 | C10 | H3 | 155.4° | 82.5° |
| C12 | C11 | C10 | H4 | 82.9° | 153.7° |
| C12 | C11 | H5 | H6 | 122.3° | 123.2° |
| N1 | C14 | C15 | H8 | 120.6° | 120.0° |
| N1 | C14 | C15 | H9 | 120.6° | 119.9° |
| C14 | N1 | C13 | H22 | 180.0° | 179.9° |
| C14 | N1 | C13 | C12 | 178.0° | 180.0° |
| N1 | C14 | C15 | C20 | 114.0° | 90.0° |
| N1 | C14 | C15 | C16 | 63.9° | 89.8° |
| N1 | C14 | H8 | H9 | 118.2° | 119.9° |
| C15 | C14 | N1 | C13 | 118.3° | 180.0° |
| C14 | C15 | C20 | C16 | 177.9° | 179.8° |
| C14 | C15 | C20 | C19 | 176.8° | 179.6° |
| C14 | C15 | C16 | C17 | 176.4° | 179.9° |
| C15 | C14 | H8 | H9 | 118.1° | 120.1° |
| C14 | C15 | C16 | H10 | 3.6° | 0.0° |
| C14 | C15 | C20 | H14 | 3.2° | 0.0° |
| C15 | C14 | N1 | H22 | 61.7° | 0.0° |
| C10 | C9 | N | C12 | 18.7° | 23.9° |
| C10 | C9 | N | H20 | 118.9° | 118.8° |
| C10 | C9 | N | H21 | 118.9° | 118.9° |
| C10 | C9 | N | C8 | 163.1° | 155.8° |
| C9 | C10 | H3 | H4 | 122.5° | 124.0° |
| C9 | C10 | C11 | H5 | 155.4° | 82.8° |
| C9 | C10 | C11 | H6 | 82.9° | 153.9° |
| C10 | C9 | H20 | H21 | 123.1° | 122.3° |
| N1 | C13 | C12 | N | 138.8° | 179.2° |
| N1 | C13 | C12 | H7 | 14.9° | 59.7° |
| C13 | N1 | C14 | H8 | 121.1° | 59.9° |
| C13 | N1 | C14 | H9 | 2.3° | 60.1° |
| C13 | C12 | N | H7 | 123.5° | 121.2° |
| C13 | C12 | N | C9 | 121.1° | 120.3° |
| C13 | C12 | N | C8 | 57.3° | 59.5° |
| C13 | C12 | C11 | H5 | 98.7° | 144.5° |
| C13 | C12 | C11 | H6 | 22.9° | 21.3° |
| C12 | C13 | N1 | H22 | 2.1° | 0.1° |
| C12 | N | C9 | C8 | 178.2° | 179.7° |
| C12 | N | C8 | O | 2.4° | 0.0° |
| C12 | N | C8 | C7 | 177.4° | 180.0° |
| N | C12 | C11 | H5 | 143.5° | 96.0° |
| N | C12 | C11 | H6 | 94.9° | 140.7° |
| C12 | N | C9 | H20 | 100.3° | 94.9° |
| C12 | N | C9 | H21 | 137.6° | 142.8° |
| C9 | N | C8 | O | 179.5° | 179.7° |
| C9 | N | C8 | C7 | 0.8° | 0.3° |
| N | C9 | C10 | H3 | 152.5° | 81.0° |
| N | C9 | C10 | H4 | 85.8° | 155.1° |
| C9 | N | C12 | H7 | 115.4° | 118.5° |
| N | C9 | H20 | H21 | 123.1° | 122.3° |
| C15 | C20 | C19 | H14 | 180.0° | 179.6° |
| C20 | C15 | C16 | C17 | 1.5° | 0.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.7° |
| C20 | C15 | C14 | H8 | 125.4° | 150.0° |
| C20 | C15 | C14 | H9 | 6.6° | 29.9° |
| C20 | C15 | C16 | H10 | 178.5° | 179.7° |
| C15 | C20 | C19 | H12 | 179.8° | 179.7° |
| C16 | C15 | C20 | C19 | 1.1° | 0.6° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C16 | C15 | C14 | H8 | 56.7° | 30.2° |
| C16 | C15 | C14 | H9 | 175.5° | 150.3° |
| C15 | C16 | C17 | H11 | 179.3° | 180.0° |
| C16 | C15 | C20 | H14 | 178.9° | 179.7° |
| C20 | C19 | C18 | H12 | 180.0° | 179.6° |
| C20 | C19 | C18 | C17 | 1.0° | 0.4° |
| C20 | C19 | C18 | O2 | 178.6° | 179.8° |
| N | C8 | O | C7 | 179.7° | 180.0° |
| N | C8 | C7 | N2 | 131.7° | 160.0° |
| N | C8 | C7 | C6 | 109.6° | 80.0° |
| C8 | N | C12 | H7 | 66.1° | 61.7° |
| N | C8 | C7 | H19 | 11.0° | 39.9° |
| C8 | N | C9 | H20 | 78.0° | 85.3° |
| C8 | N | C9 | H21 | 44.2° | 36.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.1° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | O2 | 179.1° | 179.9° |
| O | C8 | C7 | N2 | 48.0° | 20.0° |
| O | C8 | C7 | C6 | 70.6° | 100.0° |
| O | C8 | C7 | H19 | 168.7° | 140.0° |
| C8 | C7 | N2 | C6 | 118.7° | 120.0° |
| C8 | C7 | N2 | H19 | 120.0° | 120.0° |
| C8 | C7 | C6 | H19 | 120.6° | 120.0° |
| C8 | C7 | C6 | C3 | 68.8° | 175.0° |
| C8 | C7 | C6 | H17 | 52.0° | 64.9° |
| C8 | C7 | C6 | H18 | 170.5° | 54.9° |
| C8 | C7 | N2 | H23 | 180.0° | 176.1° |
| C8 | C7 | N2 | H24 | 60.0° | 60.0° |
| C19 | C18 | C17 | O2 | 179.7° | 179.9° |
| C19 | C18 | C17 | H11 | 179.4° | 180.0° |
| C18 | C19 | C20 | H14 | 179.8° | 179.7° |
| C19 | C18 | O2 | H26 | 180.0° | 90.1° |
| C18 | C17 | C16 | H10 | 179.3° | 180.0° |
| C17 | C18 | C19 | H12 | 179.0° | 180.0° |
| C17 | C18 | O2 | H26 | 0.3° | 90.1° |
| N2 | C7 | C6 | H19 | 121.8° | 120.0° |
| N2 | C7 | C6 | C3 | 173.7° | 65.0° |
| N2 | C7 | C6 | H17 | 65.6° | 55.1° |
| N2 | C7 | C6 | H18 | 52.9° | 175.0° |
| C7 | N2 | H23 | H24 | 120.0° | 123.9° |
| C7 | C6 | C3 | C4 | 60.9° | 90.0° |
| C7 | C6 | C3 | H17 | 120.7° | 120.1° |
| C7 | C6 | C3 | H18 | 120.7° | 120.0° |
| C7 | C6 | C3 | C2 | 117.3° | 90.0° |
| C7 | C6 | H17 | H18 | 117.7° | 119.9° |
| C6 | C7 | N2 | H23 | 61.3° | 63.9° |
| C6 | C7 | N2 | H24 | 58.7° | 60.0° |
| O2 | C18 | C17 | H11 | 0.9° | 0.1° |
| O2 | C18 | C19 | H12 | 1.3° | 0.2° |
| C5 | C4 | C3 | H15 | 180.0° | 179.5° |
| C4 | C5 | C | H16 | 180.0° | 179.5° |
| C5 | C4 | C3 | C6 | 178.2° | 179.7° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C4 | C5 | C | C1 | 0.5° | 0.5° |
| C4 | C5 | C | H1 | 179.5° | 179.7° |
| C3 | C4 | C5 | C | 0.4° | 0.5° |
| C4 | C3 | C6 | C2 | 178.2° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H13 | 179.6° | 180.0° |
| C3 | C4 | C5 | H16 | 179.6° | 180.0° |
| C4 | C3 | C6 | H17 | 178.4° | 30.0° |
| C4 | C3 | C6 | H18 | 59.9° | 150.0° |
| C5 | C | C1 | H1 | 180.0° | 179.8° |
| C5 | C | C1 | C2 | 0.1° | 0.3° |
| C5 | C | C1 | H2 | 179.9° | 179.8° |
| C | C5 | C4 | H15 | 179.7° | 179.9° |
| C6 | C3 | C2 | C1 | 177.9° | 180.0° |
| C6 | C3 | C2 | H13 | 2.2° | 0.0° |
| C6 | C3 | C4 | H15 | 1.9° | 0.3° |
| C3 | C6 | H17 | H18 | 117.7° | 120.0° |
| C3 | C6 | C7 | H19 | 51.8° | 55.0° |
| C3 | C2 | C1 | C | 0.3° | 0.0° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 179.7° | 180.0° |
| C2 | C3 | C4 | H15 | 179.9° | 179.7° |
| C2 | C3 | C6 | H17 | 3.4° | 150.0° |
| C2 | C3 | C6 | H18 | 122.0° | 30.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | H13 | 179.7° | 180.0° |
| C1 | C | C5 | H16 | 179.5° | 180.0° |
| C2 | C1 | C | H1 | 179.8° | 180.0° |
| H1 | C | C1 | H2 | 0.2° | 0.0° |
| H1 | C | C5 | H16 | 0.5° | 0.2° |
| H2 | C1 | C2 | H13 | 0.3° | 0.0° |
| H3 | C10 | C11 | H5 | 85.4° | 159.1° |
| H3 | C10 | C11 | H6 | 36.2° | 35.8° |
| H3 | C10 | C9 | H20 | 33.5° | 160.2° |
| H3 | C10 | C9 | H21 | 88.6° | 38.0° |
| H4 | C10 | C11 | H5 | 36.3° | 35.3° |
| H4 | C10 | C11 | H6 | 157.9° | 88.0° |
| H4 | C10 | C9 | H20 | 155.3° | 36.3° |
| H4 | C10 | C9 | H21 | 33.1° | 86.0° |
| H5 | C11 | C12 | H7 | 24.1° | 23.3° |
| H6 | C11 | C12 | H7 | 145.6° | 99.9° |
| H8 | C14 | N1 | H22 | 58.9° | 120.0° |
| H9 | C14 | N1 | H22 | 177.7° | 120.0° |
| H10 | C16 | C17 | H11 | 0.7° | 0.1° |
| H12 | C19 | C20 | H14 | 0.2° | 0.1° |
| H15 | C4 | C5 | H16 | 0.4° | 0.5° |
| H17 | C6 | C7 | H19 | 172.5° | 175.1° |
| H18 | C6 | C7 | H19 | 68.9° | 65.0° |
| H19 | C7 | N2 | H23 | 60.0° | 56.0° |
| H19 | C7 | N2 | H24 | 180.0° | 180.0° |
