ME5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O3 | doub | 1.23Å | 1.24Å | |
| C1 | N1 | sing | 1.39Å | 1.38Å | |
| C1 | C3 | sing | 1.48Å | 1.41Å | |
| C2 | C3 | doub | 1.34Å | 1.43Å | |
| C2 | C4 | sing | 1.43Å | 1.43Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | S1 | sing | 1.68Å | 1.71Å | |
| C7 | C44 | doub | 1.38Å | 1.44Å | |
| C7 | C22 | sing | 1.38Å | 1.47Å | |
| C7 | C17 | sing | 1.49Å | 1.47Å | |
| C8 | C19 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C13 | N4 | sing | 1.44Å | 1.44Å | |
| C13 | C19 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.10Å | 1.10Å | |
| C14 | C16 | doub | 1.39Å | 1.47Å | |
| C14 | C44 | sing | 1.39Å | 1.45Å | |
| C14 | H14 | sing | 1.09Å | 1.08Å | |
| C15 | C23 | doub | 1.34Å | 1.44Å | |
| C15 | N2 | sing | 1.40Å | 1.38Å | |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | N2 | sing | 1.45Å | 1.42Å | |
| C16 | C18 | sing | 1.39Å | 1.47Å | |
| C19 | N1 | sing | 1.44Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | C24 | sing | 1.50Å | 1.50Å | |
| C21 | O1 | doub | 1.23Å | 1.23Å | |
| C21 | N2 | sing | 1.42Å | 1.45Å | |
| C22 | C18 | doub | 1.39Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.08Å | |
| C24 | C26 | doub | 1.33Å | 1.43Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | O2 | doub | 1.23Å | 1.22Å | |
| C17 | N4 | sing | 1.39Å | 1.35Å | |
| C44 | H44 | sing | 1.09Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| C23 | C26 | sing | 1.43Å | 1.42Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| C4 | C5 | doub | 1.38Å | 1.46Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| S1 | C5 | sing | 1.71Å | 1.70Å | |
| C5 | CL1 | sing | 1.71Å | 1.79Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C1 | N1 | 123.4° | 124.5° |
| O3 | C1 | C3 | 117.8° | 119.3° |
| N1 | C1 | C3 | 118.8° | 116.2° |
| C1 | N1 | C19 | 113.8° | 122.8° |
| C1 | N1 | HN1 | 123.1° | 119.6° |
| C1 | C3 | C2 | 122.7° | 126.8° |
| C1 | C3 | S1 | 122.2° | 117.5° |
| C3 | C2 | C4 | 108.9° | 110.1° |
| C3 | C2 | H2 | 125.6° | 125.6° |
| C2 | C3 | S1 | 115.1° | 115.7° |
| C4 | C2 | H2 | 125.6° | 124.3° |
| C2 | C4 | C5 | 112.3° | 112.1° |
| C2 | C4 | H4 | 123.9° | 124.2° |
| C3 | S1 | C5 | 91.7° | 90.1° |
| C44 | C7 | C22 | 122.0° | 122.3° |
| C44 | C7 | C17 | 119.9° | 118.9° |
| C7 | C44 | C14 | 118.8° | 118.9° |
| C7 | C44 | H44 | 120.6° | 121.7° |
| C22 | C7 | C17 | 117.3° | 118.9° |
| C7 | C22 | C18 | 119.1° | 118.9° |
| C7 | C22 | H22 | 120.4° | 121.8° |
| C7 | C17 | O2 | 124.7° | 119.2° |
| C7 | C17 | N4 | 113.2° | 115.9° |
| C19 | C8 | C10 | 112.1° | 104.9° |
| C19 | C8 | H81 | 108.6° | 109.7° |
| C19 | C8 | H82 | 108.0° | 113.4° |
| C8 | C19 | C13 | 91.9° | 102.1° |
| C8 | C19 | N1 | 107.6° | 111.1° |
| C8 | C19 | H19 | 121.3° | 112.0° |
| C10 | C8 | H81 | 108.6° | 109.0° |
| C10 | C8 | H82 | 108.0° | 111.9° |
| C8 | C10 | C12 | 93.6° | 106.4° |
| C8 | C10 | H101 | 115.2° | 111.0° |
| C8 | C10 | H102 | 118.2° | 110.5° |
| H81 | C8 | H82 | 111.6° | 107.9° |
| C12 | C10 | H101 | 115.2° | 111.7° |
| C12 | C10 | H102 | 118.2° | 109.9° |
| C10 | C12 | C13 | 111.3° | 105.7° |
| C10 | C12 | H121 | 108.9° | 109.7° |
| C10 | C12 | H122 | 108.5° | 111.7° |
| H101 | C10 | H102 | 97.9° | 107.4° |
| C13 | C12 | H121 | 108.9° | 111.4° |
| C13 | C12 | H122 | 108.5° | 111.4° |
| C12 | C13 | N4 | 111.1° | 113.1° |
| C12 | C13 | C19 | 94.7° | 104.3° |
| C12 | C13 | H13 | 120.4° | 109.0° |
| H121 | C12 | H122 | 110.9° | 107.0° |
| N4 | C13 | C19 | 116.7° | 114.2° |
| N4 | C13 | H13 | 99.9° | 106.7° |
| C13 | N4 | C17 | 119.6° | 122.4° |
| C13 | N4 | HN4 | 120.2° | 117.1° |
| C19 | C13 | H13 | 115.1° | 109.4° |
| C13 | C19 | N1 | 110.2° | 113.2° |
| C13 | C19 | H19 | 119.1° | 112.0° |
| C16 | C14 | C44 | 120.4° | 120.0° |
| C16 | C14 | H14 | 119.8° | 120.7° |
| C14 | C16 | N2 | 116.8° | 120.0° |
| C14 | C16 | C18 | 120.2° | 120.0° |
| C44 | C14 | H14 | 119.8° | 119.3° |
| C14 | C44 | H44 | 120.6° | 119.4° |
| C23 | C15 | N2 | 119.3° | 122.8° |
| C23 | C15 | H15 | 120.3° | 121.1° |
| C15 | C23 | C26 | 121.7° | 120.0° |
| C15 | C23 | H23 | 119.1° | 121.2° |
| N2 | C15 | H15 | 120.3° | 116.1° |
| C15 | N2 | C16 | 122.3° | 120.5° |
| C15 | N2 | C21 | 121.4° | 119.6° |
| N2 | C16 | C18 | 123.0° | 120.0° |
| C16 | N2 | C21 | 116.0° | 119.9° |
| C16 | C18 | C22 | 119.3° | 120.0° |
| C16 | C18 | H18 | 120.4° | 120.6° |
| N1 | C19 | H19 | 105.9° | 106.6° |
| C19 | N1 | HN1 | 123.1° | 117.5° |
| C24 | C21 | O1 | 121.6° | 116.7° |
| C24 | C21 | N2 | 119.8° | 116.4° |
| C21 | C24 | C26 | 116.7° | 120.6° |
| C21 | C24 | H24 | 121.6° | 118.0° |
| O1 | C21 | N2 | 118.6° | 126.8° |
| C18 | C22 | H22 | 120.5° | 119.3° |
| C22 | C18 | H18 | 120.4° | 119.4° |
| C26 | C24 | H24 | 121.6° | 121.5° |
| C24 | C26 | C23 | 121.0° | 120.5° |
| C24 | C26 | H26 | 119.5° | 121.1° |
| O2 | C17 | N4 | 122.1° | 124.9° |
| C17 | N4 | HN4 | 120.2° | 120.3° |
| C26 | C23 | H23 | 119.2° | 118.8° |
| C23 | C26 | H26 | 119.5° | 118.4° |
| C5 | C4 | H4 | 123.9° | 123.7° |
| C4 | C5 | S1 | 112.1° | 112.0° |
| C4 | C5 | CL1 | 127.2° | 127.8° |
| S1 | C5 | CL1 | 120.7° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C1 | N1 | C3 | 179.4° | 178.8° |
| O3 | C1 | C3 | C2 | 170.7° | 1.1° |
| O3 | C1 | C3 | S1 | 9.6° | 179.0° |
| O3 | C1 | N1 | C19 | 2.9° | 0.0° |
| O3 | C1 | N1 | HN1 | 177.1° | 175.8° |
| N1 | C1 | C3 | C2 | 8.7° | 180.0° |
| N1 | C1 | C3 | S1 | 170.9° | 0.1° |
| C1 | N1 | C19 | C8 | 134.8° | 152.2° |
| C1 | N1 | C19 | C13 | 126.4° | 93.6° |
| C1 | N1 | C19 | HN1 | 180.0° | 175.9° |
| C1 | N1 | C19 | H19 | 3.7° | 30.0° |
| C1 | C3 | C2 | S1 | 179.7° | 179.9° |
| C1 | C3 | C2 | C4 | 179.8° | 179.9° |
| C1 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | C1 | N1 | C19 | 176.5° | 178.8° |
| C3 | C1 | N1 | HN1 | 3.5° | 3.0° |
| C1 | C3 | S1 | C5 | 179.6° | 179.9° |
| C3 | C2 | C4 | H2 | 180.0° | 179.9° |
| C3 | C2 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C4 | H4 | 179.7° | 180.0° |
| C2 | C3 | S1 | C5 | 0.1° | 0.0° |
| C4 | C2 | C3 | S1 | 0.1° | 0.0° |
| C2 | C4 | C5 | H4 | 180.0° | 180.0° |
| C2 | C4 | C5 | S1 | 0.5° | 0.0° |
| C2 | C4 | C5 | CL1 | 178.5° | 180.0° |
| H2 | C2 | C3 | S1 | 179.9° | 179.9° |
| H2 | C2 | C4 | C5 | 179.6° | 179.9° |
| H2 | C2 | C4 | H4 | 0.4° | 0.1° |
| C3 | S1 | C5 | C4 | 0.3° | 0.0° |
| C3 | S1 | C5 | CL1 | 178.7° | 180.0° |
| C44 | C7 | C22 | C17 | 169.8° | 180.0° |
| C7 | C44 | C14 | C16 | 1.7° | 0.0° |
| C7 | C44 | C14 | H44 | 180.0° | 180.0° |
| C7 | C44 | C14 | H14 | 178.3° | 180.0° |
| C44 | C7 | C22 | C18 | 1.7° | 0.1° |
| C44 | C7 | C22 | H22 | 178.3° | 179.9° |
| C44 | C7 | C17 | O2 | 7.7° | 154.1° |
| C44 | C7 | C17 | N4 | 173.6° | 27.0° |
| C22 | C7 | C44 | C14 | 1.5° | 0.0° |
| C7 | C22 | C18 | C16 | 1.2° | 0.1° |
| C7 | C22 | C18 | H22 | 180.0° | 179.8° |
| C22 | C7 | C17 | O2 | 162.3° | 26.0° |
| C22 | C7 | C17 | N4 | 16.4° | 152.9° |
| C22 | C7 | C44 | H44 | 178.5° | 180.0° |
| C7 | C22 | C18 | H18 | 178.8° | 180.0° |
| C7 | C17 | N4 | C13 | 176.2° | 178.8° |
| C17 | C7 | C44 | C14 | 171.0° | 179.9° |
| C17 | C7 | C22 | C18 | 171.5° | 179.9° |
| C17 | C7 | C22 | H22 | 8.5° | 0.0° |
| C7 | C17 | O2 | N4 | 178.6° | 178.8° |
| C17 | C7 | C44 | H44 | 9.0° | 0.0° |
| C7 | C17 | N4 | HN4 | 3.8° | 3.0° |
| C19 | C8 | C10 | H81 | 120.0° | 117.4° |
| C19 | C8 | C10 | H82 | 118.9° | 123.4° |
| C19 | C8 | H81 | H82 | 118.9° | 124.0° |
| C19 | C8 | C10 | C12 | 21.4° | 21.0° |
| C19 | C8 | C10 | H101 | 98.6° | 142.8° |
| C19 | C8 | C10 | H102 | 146.3° | 98.2° |
| C8 | C19 | C13 | C12 | 54.0° | 40.2° |
| C8 | C19 | C13 | N4 | 170.4° | 164.2° |
| C8 | C19 | C13 | N1 | 109.6° | 119.4° |
| C8 | C19 | C13 | H19 | 127.8° | 119.9° |
| C8 | C19 | C13 | H13 | 72.8° | 76.3° |
| C8 | C19 | N1 | H19 | 131.1° | 122.2° |
| C8 | C19 | N1 | HN1 | 45.2° | 31.8° |
| C10 | C8 | H81 | H82 | 118.9° | 121.6° |
| C8 | C10 | C12 | H101 | 120.0° | 121.3° |
| C8 | C10 | C12 | H102 | 124.8° | 119.6° |
| C8 | C10 | H101 | H102 | 126.3° | 120.9° |
| C8 | C10 | C12 | C13 | 18.6° | 4.0° |
| C8 | C10 | C12 | H121 | 101.4° | 116.2° |
| C8 | C10 | C12 | H122 | 137.9° | 125.3° |
| C10 | C8 | C19 | C13 | 51.0° | 37.6° |
| C10 | C8 | C19 | N1 | 60.9° | 83.3° |
| C10 | C8 | C19 | H19 | 177.1° | 157.6° |
| H81 | C8 | C10 | C12 | 141.4° | 96.4° |
| H81 | C8 | C10 | H101 | 21.4° | 25.4° |
| H81 | C8 | C10 | H102 | 93.7° | 144.4° |
| H81 | C8 | C19 | C13 | 171.0° | 79.3° |
| H81 | C8 | C19 | N1 | 59.1° | 159.7° |
| H81 | C8 | C19 | H19 | 62.9° | 40.6° |
| H82 | C8 | C10 | C12 | 97.5° | 144.4° |
| H82 | C8 | C10 | H101 | 142.5° | 93.8° |
| H82 | C8 | C10 | H102 | 27.4° | 25.2° |
| H82 | C8 | C19 | C13 | 67.9° | 160.0° |
| H82 | C8 | C19 | N1 | 179.8° | 39.1° |
| H82 | C8 | C19 | H19 | 58.2° | 80.0° |
| C12 | C10 | H101 | H102 | 126.4° | 120.5° |
| C10 | C12 | C13 | H121 | 120.0° | 119.1° |
| C10 | C12 | C13 | H122 | 119.3° | 121.5° |
| C10 | C12 | H121 | H122 | 119.3° | 121.3° |
| C10 | C12 | C13 | N4 | 171.0° | 152.2° |
| C10 | C12 | C13 | C19 | 50.0° | 27.5° |
| C10 | C12 | C13 | H13 | 72.8° | 89.3° |
| H101 | C10 | C12 | C13 | 138.6° | 117.3° |
| H101 | C10 | C12 | H121 | 18.6° | 122.5° |
| H101 | C10 | C12 | H122 | 102.1° | 4.0° |
| H102 | C10 | C12 | C13 | 106.2° | 123.7° |
| H102 | C10 | C12 | H121 | 133.8° | 3.5° |
| H102 | C10 | C12 | H122 | 13.0° | 115.0° |
| C13 | C12 | H121 | H122 | 119.3° | 122.0° |
| C12 | C13 | N4 | C19 | 107.0° | 119.1° |
| C12 | C13 | N4 | H13 | 128.2° | 119.9° |
| C12 | C13 | C19 | H13 | 126.8° | 116.5° |
| C12 | C13 | C19 | N1 | 55.6° | 79.3° |
| C12 | C13 | C19 | H19 | 178.2° | 160.1° |
| C12 | C13 | N4 | C17 | 176.0° | 149.9° |
| C12 | C13 | N4 | HN4 | 4.0° | 26.0° |
| H121 | C12 | C13 | N4 | 51.0° | 33.1° |
| H121 | C12 | C13 | C19 | 70.0° | 91.6° |
| H121 | C12 | C13 | H13 | 167.2° | 151.6° |
| H122 | C12 | C13 | N4 | 69.7° | 86.4° |
| H122 | C12 | C13 | C19 | 169.3° | 149.0° |
| H122 | C12 | C13 | H13 | 46.4° | 32.2° |
| N4 | C13 | C19 | H13 | 116.7° | 119.5° |
| N4 | C13 | C19 | N1 | 60.9° | 44.7° |
| N4 | C13 | C19 | H19 | 61.8° | 75.9° |
| C13 | N4 | C17 | O2 | 2.5° | 0.0° |
| C13 | N4 | C17 | HN4 | 180.0° | 175.8° |
| C13 | C19 | N1 | H19 | 130.1° | 123.6° |
| C19 | C13 | N4 | C17 | 77.0° | 91.0° |
| C19 | C13 | N4 | HN4 | 103.0° | 93.1° |
| C13 | C19 | N1 | HN1 | 53.6° | 82.3° |
| H13 | C13 | C19 | N1 | 177.6° | 164.2° |
| H13 | C13 | C19 | H19 | 55.0° | 43.6° |
| H13 | C13 | N4 | C17 | 47.8° | 30.0° |
| H13 | C13 | N4 | HN4 | 132.2° | 145.9° |
| C16 | C14 | C44 | H14 | 180.0° | 180.0° |
| C14 | C16 | N2 | C15 | 101.2° | 150.0° |
| C14 | C16 | N2 | C18 | 178.5° | 180.0° |
| C14 | C16 | N2 | C21 | 73.6° | 31.1° |
| C14 | C16 | C18 | C22 | 4.4° | 0.0° |
| C16 | C14 | C44 | H44 | 178.3° | 179.9° |
| C14 | C16 | C18 | H18 | 175.6° | 179.9° |
| C44 | C14 | C16 | N2 | 173.9° | 180.0° |
| C44 | C14 | C16 | C18 | 4.7° | 0.1° |
| H14 | C14 | C16 | N2 | 6.1° | 0.0° |
| H14 | C14 | C16 | C18 | 175.3° | 180.0° |
| H14 | C14 | C44 | H44 | 1.7° | 0.0° |
| C23 | C15 | N2 | H15 | 180.0° | 179.7° |
| C23 | C15 | N2 | C16 | 173.8° | 179.5° |
| C23 | C15 | N2 | C21 | 0.8° | 1.6° |
| C15 | C23 | C26 | C24 | 0.4° | 0.6° |
| C15 | C23 | C26 | H23 | 180.0° | 179.6° |
| C15 | C23 | C26 | H26 | 179.6° | 179.0° |
| C15 | N2 | C16 | C21 | 174.8° | 178.9° |
| C15 | N2 | C16 | C18 | 77.3° | 29.9° |
| C15 | N2 | C21 | C24 | 0.8° | 3.0° |
| C15 | N2 | C21 | O1 | 179.6° | 174.4° |
| N2 | C15 | C23 | C26 | 0.2° | 0.3° |
| N2 | C15 | C23 | H23 | 179.9° | 179.9° |
| H15 | C15 | N2 | C16 | 6.2° | 0.2° |
| H15 | C15 | N2 | C21 | 179.3° | 178.7° |
| H15 | C15 | C23 | C26 | 179.8° | 179.3° |
| H15 | C15 | C23 | H23 | 0.1° | 0.2° |
| C16 | N2 | C21 | C24 | 174.0° | 178.1° |
| C16 | N2 | C21 | O1 | 5.6° | 4.5° |
| N2 | C16 | C18 | C22 | 174.1° | 180.0° |
| N2 | C16 | C18 | H18 | 5.9° | 0.0° |
| C18 | C16 | N2 | C21 | 107.9° | 148.9° |
| C16 | C18 | C22 | H18 | 180.0° | 179.9° |
| C16 | C18 | C22 | H22 | 178.7° | 179.9° |
| H19 | C19 | N1 | HN1 | 176.3° | 154.1° |
| C24 | C21 | O1 | N2 | 179.6° | 177.4° |
| C21 | C24 | C26 | H24 | 180.0° | 178.9° |
| C21 | C24 | C26 | C23 | 0.3° | 1.0° |
| C21 | C24 | C26 | H26 | 179.7° | 179.4° |
| O1 | C21 | C24 | C26 | 179.8° | 174.9° |
| O1 | C21 | C24 | H24 | 0.2° | 4.0° |
| N2 | C21 | C24 | C26 | 0.2° | 2.8° |
| N2 | C21 | C24 | H24 | 179.8° | 178.3° |
| H22 | C22 | C18 | H18 | 1.3° | 0.2° |
| C24 | C26 | C23 | H26 | 180.0° | 179.6° |
| C24 | C26 | C23 | H23 | 179.6° | 179.8° |
| H24 | C24 | C26 | C23 | 179.7° | 179.9° |
| H24 | C24 | C26 | H26 | 0.3° | 0.5° |
| O2 | C17 | N4 | HN4 | 177.5° | 175.8° |
| H23 | C23 | C26 | H26 | 0.4° | 0.6° |
| C4 | C5 | S1 | CL1 | 179.1° | 180.0° |
| H4 | C4 | C5 | S1 | 179.6° | 180.0° |
| H4 | C4 | C5 | CL1 | 1.5° | 0.0° |
