55M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C17 | sing | 1.53Å | 1.56Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| O16 | C13 | doub | 1.21Å | 1.16Å | |
| C15 | C17 | sing | 1.53Å | 1.56Å | |
| C15 | C11 | sing | 1.55Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| C13 | N12 | sing | 1.34Å | 1.31Å | |
| O18 | C6 | sing | 1.36Å | 1.37Å | |
| C27 | O26 | sing | 1.43Å | 1.38Å | |
| O26 | C21 | sing | 1.36Å | 1.36Å | |
| C6 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N12 | C11 | sing | 1.47Å | 1.39Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| S8 | C1 | sing | 1.76Å | 1.76Å | Aromatic |
| S8 | C9 | sing | 1.71Å | 1.76Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.36Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.47Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.39Å | |
| C22 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| O25 | C28 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N10 | sing | 1.34Å | 1.32Å | Aromatic |
| C9 | N10 | doub | 1.28Å | 1.24Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| N12 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C17 | C15 | 114.5° | 109.5° |
| C19 | C17 | O18 | 111.2° | 109.4° |
| C19 | C17 | H7 | 107.2° | 109.5° |
| C17 | C19 | H8 | 109.5° | 109.5° |
| C17 | C19 | H9 | 109.5° | 109.4° |
| C17 | C19 | H10 | 109.5° | 109.5° |
| C15 | C14 | C13 | 102.4° | 104.2° |
| C14 | C15 | C17 | 111.6° | 111.0° |
| C14 | C15 | C11 | 105.8° | 101.8° |
| C15 | C14 | H4 | 111.2° | 110.5° |
| C15 | C14 | H5 | 111.2° | 110.5° |
| C14 | C15 | H6 | 108.6° | 111.0° |
| C14 | C13 | O16 | 123.8° | 125.0° |
| C14 | C13 | N12 | 109.9° | 110.1° |
| C13 | C14 | H4 | 111.2° | 110.5° |
| C13 | C14 | H5 | 111.2° | 110.5° |
| O16 | C13 | N12 | 126.3° | 124.9° |
| C17 | C15 | C11 | 113.8° | 110.9° |
| C15 | C17 | O18 | 107.6° | 109.4° |
| C17 | C15 | H6 | 108.2° | 110.9° |
| C15 | C17 | H7 | 107.2° | 109.5° |
| C15 | C11 | N12 | 103.5° | 105.5° |
| C15 | C11 | H2 | 111.0° | 110.3° |
| C15 | C11 | H3 | 111.0° | 110.3° |
| C11 | C15 | H6 | 108.6° | 111.0° |
| C17 | O18 | C6 | 119.1° | 117.0° |
| O18 | C17 | H7 | 108.9° | 109.5° |
| C13 | N12 | C11 | 116.4° | 111.3° |
| C13 | N12 | H21 | 121.8° | 124.4° |
| O18 | C6 | N5 | 121.3° | 119.7° |
| O18 | C6 | C1 | 121.3° | 119.7° |
| C27 | O26 | C21 | 124.8° | 117.0° |
| O26 | C27 | H14 | 109.5° | 109.4° |
| O26 | C27 | H15 | 109.5° | 109.5° |
| O26 | C27 | H16 | 109.4° | 109.5° |
| O26 | C21 | C20 | 123.8° | 120.1° |
| O26 | C21 | C22 | 117.1° | 120.0° |
| N5 | C6 | C1 | 117.4° | 120.7° |
| C6 | N5 | C4 | 123.4° | 121.7° |
| C6 | C1 | S8 | 125.1° | 132.4° |
| C6 | C1 | C2 | 120.7° | 119.7° |
| N5 | C4 | C7 | 117.9° | 119.3° |
| N5 | C4 | C3 | 121.4° | 121.4° |
| N12 | C11 | H2 | 110.9° | 110.2° |
| N12 | C11 | H3 | 110.9° | 110.3° |
| C11 | N12 | H21 | 121.8° | 124.3° |
| C21 | C20 | C7 | 121.3° | 119.9° |
| C20 | C21 | C22 | 119.0° | 119.9° |
| C21 | C20 | H11 | 119.4° | 120.0° |
| C20 | C7 | C4 | 118.3° | 120.1° |
| C20 | C7 | C24 | 120.0° | 119.9° |
| C7 | C20 | H11 | 119.3° | 120.1° |
| C21 | C22 | O25 | 117.8° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.1° |
| C1 | S8 | C9 | 84.0° | 90.8° |
| S8 | C1 | C2 | 114.2° | 107.9° |
| S8 | C9 | N10 | 114.7° | 111.4° |
| S8 | C9 | H20 | 122.7° | 124.3° |
| C1 | C2 | C3 | 120.9° | 117.4° |
| C1 | C2 | N10 | 109.3° | 112.0° |
| C7 | C4 | C3 | 120.5° | 119.3° |
| C4 | C7 | C24 | 121.2° | 120.0° |
| C4 | C3 | C2 | 116.2° | 119.2° |
| C4 | C3 | H1 | 121.9° | 120.4° |
| C7 | C24 | C23 | 118.2° | 120.0° |
| C7 | C24 | H13 | 120.9° | 120.0° |
| O25 | C22 | C23 | 122.9° | 120.0° |
| C22 | O25 | C28 | 120.5° | 117.0° |
| C22 | C23 | C24 | 122.0° | 120.1° |
| C22 | C23 | H12 | 119.0° | 119.9° |
| O25 | C28 | H17 | 109.5° | 109.5° |
| O25 | C28 | H18 | 109.5° | 109.5° |
| O25 | C28 | H19 | 109.5° | 109.5° |
| C3 | C2 | N10 | 129.9° | 130.6° |
| C2 | C3 | H1 | 121.9° | 120.4° |
| C2 | N10 | C9 | 117.9° | 117.8° |
| N10 | C9 | H20 | 122.6° | 124.3° |
| C24 | C23 | H12 | 119.0° | 120.0° |
| C23 | C24 | H13 | 120.9° | 120.0° |
| H2 | C11 | H3 | 109.5° | 110.2° |
| H4 | C14 | H5 | 109.5° | 110.5° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.4° |
| H14 | C27 | H15 | 109.5° | 109.5° |
| H14 | C27 | H16 | 109.5° | 109.5° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H17 | C28 | H18 | 109.4° | 109.5° |
| H17 | C28 | H19 | 109.5° | 109.4° |
| H18 | C28 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C17 | C15 | C14 | 69.9° | 180.0° |
| C19 | C17 | C15 | O18 | 124.2° | 120.0° |
| C19 | C17 | C15 | H7 | 118.8° | 120.1° |
| C19 | C17 | C15 | C11 | 170.4° | 67.6° |
| C19 | C17 | O18 | H7 | 117.9° | 120.0° |
| C19 | C17 | O18 | C6 | 89.9° | 90.0° |
| C19 | C17 | C15 | H6 | 49.5° | 56.1° |
| C17 | C19 | H8 | H9 | 120.0° | 120.0° |
| C17 | C19 | H8 | H10 | 120.0° | 120.1° |
| C17 | C19 | H9 | H10 | 120.0° | 120.0° |
| C15 | C14 | C13 | H4 | 118.8° | 118.7° |
| C15 | C14 | C13 | H5 | 118.9° | 118.7° |
| C15 | C14 | C13 | O16 | 173.2° | 163.8° |
| C14 | C15 | C17 | C11 | 119.7° | 112.4° |
| C14 | C15 | C17 | H6 | 119.4° | 123.9° |
| C14 | C15 | C11 | H6 | 116.4° | 118.2° |
| C14 | C15 | C17 | O18 | 54.3° | 60.0° |
| C15 | C14 | C13 | N12 | 8.1° | 16.2° |
| C14 | C15 | C11 | N12 | 13.7° | 25.4° |
| C14 | C15 | C11 | H2 | 105.3° | 144.4° |
| C14 | C15 | C11 | H3 | 132.8° | 93.7° |
| C15 | C14 | H4 | H5 | 123.3° | 122.6° |
| C14 | C15 | C17 | H7 | 171.3° | 59.9° |
| C14 | C13 | O16 | N12 | 178.4° | 180.0° |
| C13 | C14 | C15 | C17 | 111.2° | 142.8° |
| C13 | C14 | C15 | C11 | 13.1° | 24.8° |
| C14 | C13 | N12 | C11 | 0.9° | 0.4° |
| C13 | C14 | H4 | H5 | 123.3° | 122.6° |
| C13 | C14 | C15 | H6 | 129.6° | 93.4° |
| C14 | C13 | N12 | H21 | 179.1° | 179.7° |
| O16 | C13 | N12 | C11 | 177.7° | 179.5° |
| O16 | C13 | C14 | H4 | 54.4° | 45.2° |
| O16 | C13 | C14 | H5 | 67.9° | 77.5° |
| O16 | C13 | N12 | H21 | 2.3° | 0.4° |
| C17 | C15 | C11 | H6 | 120.7° | 123.7° |
| C15 | C17 | O18 | H7 | 115.9° | 120.0° |
| C15 | C17 | O18 | C6 | 143.9° | 150.0° |
| C17 | C15 | C11 | N12 | 109.2° | 143.5° |
| C17 | C15 | C11 | H2 | 131.8° | 97.5° |
| C17 | C15 | C11 | H3 | 9.8° | 24.5° |
| C17 | C15 | C14 | H4 | 7.7° | 98.4° |
| C17 | C15 | C14 | H5 | 129.9° | 24.2° |
| C15 | C17 | C19 | H8 | 180.0° | 180.0° |
| C15 | C17 | C19 | H9 | 60.0° | 60.0° |
| C15 | C17 | C19 | H10 | 60.0° | 59.9° |
| C11 | C15 | C17 | O18 | 65.4° | 172.4° |
| C15 | C11 | N12 | C13 | 9.5° | 17.0° |
| C15 | C11 | N12 | H2 | 119.1° | 119.0° |
| C15 | C11 | N12 | H3 | 119.1° | 119.0° |
| C15 | C11 | H2 | H3 | 122.8° | 122.0° |
| C11 | C15 | C14 | H4 | 132.0° | 143.5° |
| C11 | C15 | C14 | H5 | 105.7° | 93.9° |
| C11 | C15 | C17 | H7 | 51.6° | 52.4° |
| C15 | C11 | N12 | H21 | 170.5° | 163.1° |
| C17 | O18 | C6 | N5 | 14.1° | 0.0° |
| C17 | O18 | C6 | C1 | 165.7° | 179.9° |
| O18 | C17 | C15 | H6 | 173.7° | 63.8° |
| O18 | C17 | C19 | H8 | 57.7° | 60.0° |
| O18 | C17 | C19 | H9 | 177.7° | 180.0° |
| O18 | C17 | C19 | H10 | 62.3° | 60.0° |
| C13 | N12 | C11 | H21 | 180.0° | 179.9° |
| C13 | N12 | C11 | H2 | 109.6° | 136.0° |
| C13 | N12 | C11 | H3 | 128.5° | 102.0° |
| N12 | C13 | C14 | H4 | 127.0° | 134.9° |
| N12 | C13 | C14 | H5 | 110.8° | 102.4° |
| O18 | C6 | N5 | C1 | 179.8° | 179.9° |
| O18 | C6 | N5 | C4 | 179.6° | 180.0° |
| O18 | C6 | C1 | S8 | 0.5° | 0.4° |
| O18 | C6 | C1 | C2 | 178.3° | 180.0° |
| C6 | O18 | C17 | H7 | 28.0° | 30.0° |
| C27 | O26 | C21 | C20 | 16.1° | 0.0° |
| C27 | O26 | C21 | C22 | 164.0° | 180.0° |
| O26 | C27 | H14 | H15 | 120.0° | 120.0° |
| O26 | C27 | H14 | H16 | 120.0° | 120.0° |
| O26 | C27 | H15 | H16 | 120.0° | 120.0° |
| O26 | C21 | C20 | C22 | 179.8° | 180.0° |
| O26 | C21 | C20 | C7 | 178.0° | 180.0° |
| O26 | C21 | C22 | O25 | 0.9° | 0.0° |
| O26 | C21 | C22 | C23 | 179.3° | 180.0° |
| O26 | C21 | C20 | H11 | 2.0° | 0.2° |
| C21 | O26 | C27 | H14 | 180.0° | 60.0° |
| C21 | O26 | C27 | H15 | 60.0° | 60.0° |
| C21 | O26 | C27 | H16 | 60.0° | 180.0° |
| N5 | C6 | C1 | S8 | 179.8° | 179.7° |
| N5 | C6 | C1 | C2 | 1.4° | 0.1° |
| C6 | N5 | C4 | C7 | 176.9° | 180.0° |
| C6 | N5 | C4 | C3 | 1.0° | 0.0° |
| C1 | C6 | N5 | C4 | 0.1° | 0.1° |
| C6 | C1 | S8 | C2 | 178.9° | 179.6° |
| C6 | C1 | S8 | C9 | 178.7° | 179.6° |
| C6 | C1 | C2 | C3 | 1.6° | 0.1° |
| C6 | C1 | C2 | N10 | 178.5° | 179.9° |
| N5 | C4 | C7 | C20 | 3.1° | 0.0° |
| N5 | C4 | C7 | C3 | 175.9° | 180.0° |
| N5 | C4 | C7 | C24 | 174.5° | 180.0° |
| N5 | C4 | C3 | C2 | 0.9° | 0.0° |
| N5 | C4 | C3 | H1 | 179.1° | 180.0° |
| N12 | C11 | H2 | H3 | 122.7° | 122.0° |
| N12 | C11 | C15 | H6 | 130.2° | 92.8° |
| C21 | C20 | C7 | H11 | 180.0° | 179.8° |
| C21 | C20 | C7 | C4 | 176.3° | 180.0° |
| C21 | C20 | C7 | C24 | 4.8° | 0.0° |
| C20 | C21 | C22 | O25 | 179.3° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C7 | C20 | C21 | C22 | 1.8° | 0.0° |
| C20 | C7 | C4 | C24 | 171.4° | 180.0° |
| C20 | C7 | C4 | C3 | 172.8° | 180.0° |
| C20 | C7 | C24 | C23 | 4.9° | 0.0° |
| C20 | C7 | C24 | H13 | 175.1° | 180.0° |
| C21 | C22 | O25 | C23 | 178.4° | 180.0° |
| C21 | C22 | O25 | C28 | 161.1° | 180.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.1° |
| C22 | C21 | C20 | H11 | 178.2° | 179.7° |
| C21 | C22 | C23 | H12 | 179.5° | 179.9° |
| S8 | C1 | C2 | C3 | 179.5° | 179.8° |
| S8 | C1 | C2 | N10 | 0.4° | 0.3° |
| C1 | S8 | C9 | N10 | 0.0° | 0.2° |
| C1 | S8 | C9 | H20 | 180.0° | 180.0° |
| C9 | S8 | C1 | C2 | 0.2° | 0.0° |
| S8 | C9 | N10 | C2 | 0.3° | 0.5° |
| S8 | C9 | N10 | H20 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | N10 | 179.8° | 179.9° |
| C1 | C2 | N10 | C9 | 0.4° | 0.5° |
| C1 | C2 | C3 | H1 | 179.6° | 179.9° |
| C7 | C4 | C3 | C2 | 176.6° | 180.0° |
| C4 | C7 | C24 | C23 | 176.2° | 180.0° |
| C7 | C4 | C3 | H1 | 3.4° | 0.0° |
| C4 | C7 | C20 | H11 | 3.7° | 0.3° |
| C4 | C7 | C24 | H13 | 3.8° | 0.0° |
| C3 | C4 | C7 | C24 | 1.4° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | N10 | 179.8° | 180.0° |
| C7 | C24 | C23 | C22 | 2.3° | 0.0° |
| C7 | C24 | C23 | H13 | 180.0° | 180.0° |
| C24 | C7 | C20 | H11 | 175.2° | 179.8° |
| C7 | C24 | C23 | H12 | 177.6° | 179.9° |
| O25 | C22 | C23 | C24 | 178.9° | 179.9° |
| O25 | C22 | C23 | H12 | 1.1° | 0.1° |
| C22 | O25 | C28 | H17 | 180.0° | 60.1° |
| C22 | O25 | C28 | H18 | 60.0° | 60.0° |
| C22 | O25 | C28 | H19 | 60.0° | 180.0° |
| C23 | C22 | O25 | C28 | 17.2° | 0.0° |
| C22 | C23 | C24 | H12 | 180.0° | 180.0° |
| C22 | C23 | C24 | H13 | 177.7° | 180.0° |
| O25 | C28 | H17 | H18 | 120.0° | 120.0° |
| O25 | C28 | H17 | H19 | 120.0° | 120.0° |
| O25 | C28 | H18 | H19 | 120.0° | 120.0° |
| C3 | C2 | N10 | C9 | 179.4° | 179.6° |
| N10 | C2 | C3 | H1 | 0.2° | 0.0° |
| C2 | N10 | C9 | H20 | 179.7° | 179.8° |
| H2 | C11 | C15 | H6 | 11.1° | 26.2° |
| H2 | C11 | N12 | H21 | 70.5° | 44.1° |
| H3 | C11 | C15 | H6 | 110.8° | 148.2° |
| H3 | C11 | N12 | H21 | 51.4° | 77.9° |
| H4 | C14 | C15 | H6 | 111.5° | 25.4° |
| H5 | C14 | C15 | H6 | 10.7° | 148.0° |
| H6 | C15 | C17 | H7 | 69.2° | 176.2° |
| H7 | C17 | C19 | H8 | 61.3° | 60.0° |
| H7 | C17 | C19 | H9 | 58.7° | 60.1° |
| H7 | C17 | C19 | H10 | 178.7° | 180.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
| H12 | C23 | C24 | H13 | 2.3° | 0.0° |
| H14 | C27 | H15 | H16 | 120.0° | 120.0° |
| H17 | C28 | H18 | H19 | 120.0° | 119.9° |
