ME1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.35Å | |
| C1 | CL27 | sing | 1.71Å | 1.78Å | |
| C1 | S5 | sing | 1.71Å | 1.75Å | |
| C2 | C3 | sing | 1.42Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | doub | 1.34Å | 1.38Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.52Å | 1.53Å | |
| C9 | N8 | sing | 1.44Å | 1.48Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | N11 | sing | 1.45Å | 1.47Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C12 | C14 | sing | 1.45Å | 1.47Å | |
| C12 | O13 | doub | 1.24Å | 1.23Å | |
| C12 | N11 | sing | 1.40Å | 1.36Å | |
| C14 | C15 | doub | 1.40Å | 1.46Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.47Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C17 | doub | 1.40Å | 1.48Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C19 | C18 | doub | 1.39Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.09Å | 1.08Å | |
| C21 | C22 | doub | 1.34Å | 1.44Å | |
| C21 | N20 | sing | 1.40Å | 1.40Å | |
| C21 | H21 | sing | 1.09Å | 1.08Å | |
| C22 | C23 | sing | 1.43Å | 1.44Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | C23 | doub | 1.34Å | 1.44Å | |
| C24 | C25 | sing | 1.50Å | 1.49Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C4 | C6 | sing | 1.48Å | 1.41Å | |
| C4 | S5 | sing | 1.69Å | 1.73Å | |
| C6 | O7 | doub | 1.23Å | 1.24Å | |
| C6 | N8 | sing | 1.39Å | 1.35Å | |
| N8 | HN8 | sing | 1.02Å | 1.00Å | |
| N11 | HN11 | sing | 1.01Å | 1.00Å | |
| C17 | N20 | sing | 1.45Å | 1.41Å | |
| C17 | C18 | sing | 1.39Å | 1.48Å | Aromatic |
| C18 | H18 | sing | 1.09Å | 1.08Å | |
| N20 | C25 | sing | 1.42Å | 1.46Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | O26 | doub | 1.23Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | CL27 | 109.8° | 127.9° |
| C2 | C1 | S5 | 111.6° | 112.0° |
| C1 | C2 | C3 | 114.5° | 112.1° |
| C1 | C2 | H2 | 122.8° | 123.6° |
| CL27 | C1 | S5 | 138.5° | 120.1° |
| C1 | S5 | C4 | 89.2° | 90.1° |
| C3 | C2 | H2 | 122.8° | 124.3° |
| C2 | C3 | C4 | 113.2° | 110.1° |
| C2 | C3 | H3 | 123.4° | 124.3° |
| C4 | C3 | H3 | 123.4° | 125.6° |
| C3 | C4 | C6 | 110.0° | 126.9° |
| C3 | C4 | S5 | 111.5° | 115.7° |
| C10 | C9 | N8 | 114.2° | 112.0° |
| C10 | C9 | H91 | 108.0° | 110.3° |
| C10 | C9 | H92 | 106.9° | 111.4° |
| C9 | C10 | N11 | 118.9° | 112.2° |
| C9 | C10 | H101 | 106.5° | 111.4° |
| C9 | C10 | H102 | 104.3° | 110.1° |
| N8 | C9 | H91 | 107.9° | 107.0° |
| N8 | C9 | H92 | 106.9° | 107.5° |
| C9 | N8 | C6 | 110.3° | 122.7° |
| C9 | N8 | HN8 | 124.8° | 117.5° |
| H91 | C9 | H92 | 113.2° | 108.5° |
| N11 | C10 | H101 | 106.4° | 107.4° |
| N11 | C10 | H102 | 104.3° | 107.0° |
| C10 | N11 | C12 | 118.3° | 123.6° |
| C10 | N11 | HN11 | 120.9° | 117.0° |
| H101 | C10 | H102 | 117.2° | 108.6° |
| C14 | C12 | O13 | 121.8° | 120.5° |
| C14 | C12 | N11 | 116.3° | 117.0° |
| C12 | C14 | C15 | 116.7° | 120.0° |
| C12 | C14 | C19 | 121.6° | 120.1° |
| O13 | C12 | N11 | 122.0° | 122.5° |
| C12 | N11 | HN11 | 120.8° | 119.3° |
| C15 | C14 | C19 | 121.6° | 119.9° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C14 | C15 | H15 | 120.5° | 120.6° |
| C14 | C19 | C18 | 119.5° | 120.0° |
| C14 | C19 | H19 | 120.2° | 120.6° |
| C16 | C15 | H15 | 120.5° | 119.3° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H16 | 119.9° | 119.4° |
| C17 | C16 | H16 | 119.9° | 120.7° |
| C16 | C17 | N20 | 117.0° | 119.9° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C18 | C19 | H19 | 120.3° | 119.4° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C19 | C18 | H18 | 120.4° | 119.3° |
| C22 | C21 | N20 | 117.0° | 122.8° |
| C22 | C21 | H21 | 121.5° | 121.1° |
| C21 | C22 | C23 | 123.2° | 120.0° |
| C21 | C22 | H22 | 118.4° | 121.2° |
| N20 | C21 | H21 | 121.5° | 116.1° |
| C21 | N20 | C17 | 119.2° | 120.5° |
| C21 | N20 | C25 | 123.2° | 119.6° |
| C23 | C22 | H22 | 118.4° | 118.7° |
| C22 | C23 | C24 | 120.3° | 120.5° |
| C22 | C23 | H23 | 119.8° | 118.5° |
| C23 | C24 | C25 | 117.4° | 120.6° |
| C23 | C24 | H24 | 121.3° | 121.4° |
| C24 | C23 | H23 | 119.8° | 121.0° |
| C25 | C24 | H24 | 121.3° | 118.0° |
| C24 | C25 | N20 | 118.8° | 116.4° |
| C24 | C25 | O26 | 119.5° | 116.8° |
| C6 | C4 | S5 | 138.4° | 117.4° |
| C4 | C6 | O7 | 117.6° | 119.2° |
| C4 | C6 | N8 | 122.7° | 116.1° |
| O7 | C6 | N8 | 119.7° | 124.6° |
| C6 | N8 | HN8 | 124.8° | 119.8° |
| N20 | C17 | C18 | 122.3° | 120.0° |
| C17 | N20 | C25 | 117.3° | 119.9° |
| C17 | C18 | H18 | 120.4° | 120.7° |
| N20 | C25 | O26 | 121.7° | 126.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | CL27 | S5 | 176.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| C2 | C1 | S5 | C4 | 0.8° | 0.0° |
| CL27 | C1 | C2 | C3 | 177.5° | 180.0° |
| CL27 | C1 | C2 | H2 | 2.5° | 0.0° |
| CL27 | C1 | S5 | C4 | 176.0° | 180.0° |
| S5 | C1 | C2 | C3 | 0.2° | 0.0° |
| S5 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | S5 | C4 | C3 | 1.1° | 0.0° |
| C1 | S5 | C4 | C6 | 175.3° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C6 | 176.3° | 179.9° |
| C2 | C3 | C4 | S5 | 1.2° | 0.0° |
| H2 | C2 | C3 | C4 | 179.4° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.1° |
| C3 | C4 | C6 | S5 | 176.5° | 179.9° |
| C3 | C4 | C6 | O7 | 6.0° | 1.1° |
| C3 | C4 | C6 | N8 | 174.1° | 180.0° |
| H3 | C3 | C4 | C6 | 3.7° | 0.0° |
| H3 | C3 | C4 | S5 | 178.8° | 179.9° |
| C10 | C9 | N8 | H91 | 120.0° | 121.0° |
| C10 | C9 | N8 | H92 | 117.9° | 122.6° |
| C10 | C9 | H91 | H92 | 118.1° | 122.2° |
| C9 | C10 | N11 | H101 | 120.0° | 122.7° |
| C9 | C10 | N11 | H102 | 115.5° | 120.8° |
| C9 | C10 | H101 | H102 | 116.1° | 121.4° |
| C9 | C10 | N11 | C12 | 86.8° | 90.0° |
| C10 | C9 | N8 | C6 | 109.9° | 90.0° |
| C10 | C9 | N8 | HN8 | 70.1° | 94.1° |
| C9 | C10 | N11 | HN11 | 93.2° | 85.9° |
| N8 | C9 | H91 | H92 | 118.1° | 115.7° |
| N8 | C9 | C10 | N11 | 57.3° | 59.1° |
| N8 | C9 | C10 | H101 | 62.7° | 179.5° |
| N8 | C9 | C10 | H102 | 172.8° | 60.0° |
| C9 | N8 | C6 | C4 | 180.0° | 178.8° |
| C9 | N8 | C6 | O7 | 0.1° | 0.1° |
| C9 | N8 | C6 | HN8 | 180.0° | 175.9° |
| H91 | C9 | C10 | N11 | 62.7° | 60.0° |
| H91 | C9 | C10 | H101 | 177.3° | 60.4° |
| H91 | C9 | C10 | H102 | 52.8° | 179.0° |
| H91 | C9 | N8 | C6 | 10.1° | 149.1° |
| H91 | C9 | N8 | HN8 | 169.9° | 26.9° |
| H92 | C9 | C10 | N11 | 175.2° | 179.5° |
| H92 | C9 | C10 | H101 | 55.2° | 60.1° |
| H92 | C9 | C10 | H102 | 69.3° | 60.5° |
| H92 | C9 | N8 | C6 | 132.2° | 32.7° |
| H92 | C9 | N8 | HN8 | 47.8° | 143.3° |
| N11 | C10 | H101 | H102 | 116.1° | 115.4° |
| C10 | N11 | C12 | C14 | 166.3° | 178.9° |
| C10 | N11 | C12 | O13 | 13.9° | 0.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 175.8° |
| H101 | C10 | N11 | C12 | 153.1° | 147.3° |
| H101 | C10 | N11 | HN11 | 26.8° | 36.8° |
| H102 | C10 | N11 | C12 | 28.7° | 30.8° |
| H102 | C10 | N11 | HN11 | 151.3° | 153.2° |
| C14 | C12 | O13 | N11 | 179.8° | 178.8° |
| C12 | C14 | C15 | C19 | 179.2° | 179.9° |
| C12 | C14 | C15 | C16 | 177.6° | 179.9° |
| C12 | C14 | C15 | H15 | 2.4° | 0.1° |
| C12 | C14 | C19 | C18 | 177.3° | 179.9° |
| C12 | C14 | C19 | H19 | 2.7° | 0.0° |
| C14 | C12 | N11 | HN11 | 13.7° | 3.1° |
| O13 | C12 | C14 | C15 | 28.0° | 26.0° |
| O13 | C12 | C14 | C19 | 152.7° | 154.1° |
| O13 | C12 | N11 | HN11 | 166.1° | 175.8° |
| N11 | C12 | C14 | C15 | 151.8° | 152.9° |
| N11 | C12 | C14 | C19 | 27.5° | 27.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 1.9° | 0.0° |
| C15 | C14 | C19 | H19 | 178.1° | 179.9° |
| C19 | C14 | C15 | C16 | 1.6° | 0.0° |
| C19 | C14 | C15 | H15 | 178.4° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C14 | C19 | C18 | H18 | 179.6° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N20 | 176.5° | 180.0° |
| C15 | C16 | C17 | C18 | 1.6° | 0.0° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| C16 | C17 | C18 | C19 | 1.3° | 0.0° |
| C16 | C17 | N20 | C21 | 96.8° | 150.0° |
| C16 | C17 | N20 | C18 | 174.9° | 180.0° |
| C16 | C17 | C18 | H18 | 178.7° | 180.0° |
| C16 | C17 | N20 | C25 | 76.6° | 31.1° |
| H16 | C16 | C17 | N20 | 3.4° | 0.0° |
| H16 | C16 | C17 | C18 | 178.4° | 179.9° |
| C19 | C18 | C17 | N20 | 176.0° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| H19 | C19 | C18 | C17 | 179.6° | 179.9° |
| H19 | C19 | C18 | H18 | 0.4° | 0.0° |
| C22 | C21 | N20 | H21 | 180.0° | 179.8° |
| C21 | C22 | C23 | H22 | 180.0° | 179.5° |
| C21 | C22 | C23 | C24 | 2.8° | 0.7° |
| C22 | C21 | N20 | C17 | 170.7° | 179.5° |
| C22 | C21 | N20 | C25 | 2.2° | 1.6° |
| C21 | C22 | C23 | H23 | 177.2° | 179.0° |
| N20 | C21 | C22 | C23 | 1.2° | 0.4° |
| N20 | C21 | C22 | H22 | 178.8° | 179.9° |
| C21 | N20 | C25 | C24 | 4.0° | 3.0° |
| C21 | N20 | C17 | C25 | 173.3° | 178.9° |
| C21 | N20 | C17 | C18 | 88.4° | 30.0° |
| C21 | N20 | C25 | O26 | 175.6° | 174.5° |
| H21 | C21 | C22 | C23 | 178.8° | 179.3° |
| H21 | C21 | C22 | H22 | 1.2° | 0.2° |
| H21 | C21 | N20 | C17 | 9.3° | 0.3° |
| H21 | C21 | N20 | C25 | 177.8° | 178.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.9° | 0.9° |
| C22 | C23 | C24 | H24 | 179.2° | 179.9° |
| H22 | C22 | C23 | C24 | 177.2° | 179.7° |
| H22 | C22 | C23 | H23 | 2.8° | 0.5° |
| C23 | C24 | C25 | H24 | 180.0° | 179.0° |
| C23 | C24 | C25 | N20 | 2.3° | 2.8° |
| C23 | C24 | C25 | O26 | 177.3° | 175.0° |
| C24 | C25 | N20 | C17 | 169.1° | 178.0° |
| C24 | C25 | N20 | O26 | 179.6° | 177.5° |
| C25 | C24 | C23 | H23 | 179.1° | 179.4° |
| H24 | C24 | C25 | N20 | 177.7° | 178.2° |
| H24 | C24 | C23 | H23 | 0.9° | 0.4° |
| H24 | C24 | C25 | O26 | 2.7° | 4.0° |
| C4 | C6 | O7 | N8 | 179.9° | 178.7° |
| C4 | C6 | N8 | HN8 | 0.0° | 3.0° |
| S5 | C4 | C6 | O7 | 170.5° | 178.9° |
| S5 | C4 | C6 | N8 | 9.4° | 0.1° |
| O7 | C6 | N8 | HN8 | 179.9° | 175.8° |
| N20 | C17 | C18 | H18 | 4.0° | 0.0° |
| C17 | N20 | C25 | O26 | 11.3° | 4.5° |
| C18 | C17 | N20 | C25 | 98.3° | 148.9° |
