M4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C20 | sing | 1.48Å | 1.48Å | |
| N1 | C9 | sing | 1.39Å | 1.33Å | |
| O1 | C7 | doub | 1.22Å | 1.24Å | |
| S1 | O2 | doub | 1.42Å | 1.51Å | |
| S1 | O3 | doub | 1.42Å | 1.47Å | |
| S1 | O4 | sing | 1.52Å | 1.51Å | |
| S1 | C10 | sing | 1.76Å | 1.67Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.39Å | 1.36Å | |
| N2 | C13 | sing | 1.40Å | 1.35Å | |
| S2 | N3 | sing | 1.66Å | 1.50Å | |
| S2 | O6 | doub | 1.42Å | 1.50Å | |
| S2 | O8 | doub | 1.42Å | 1.49Å | |
| S2 | C16 | sing | 1.76Å | 1.62Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | sing | 1.47Å | 1.48Å | |
| O7 | C20 | doub | 1.22Å | 1.27Å | |
| C8 | C9 | doub | 1.40Å | 1.50Å | Aromatic |
| C8 | C19 | sing | 1.41Å | 1.47Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C19 | doub | 1.40Å | 1.49Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.52Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.1° | 119.7° |
| C2 | C1 | C20 | 119.3° | 120.6° |
| C1 | C2 | C3 | 120.8° | 119.8° |
| C1 | C2 | H2 | 119.6° | 120.1° |
| C6 | C1 | C20 | 120.7° | 119.7° |
| C1 | C6 | C5 | 118.8° | 119.7° |
| C1 | C6 | C7 | 119.9° | 119.7° |
| C1 | C20 | O7 | 116.7° | 120.3° |
| C1 | C20 | C19 | 120.1° | 119.3° |
| N1 | C9 | C8 | 117.1° | 120.1° |
| N1 | C9 | C10 | 120.3° | 120.1° |
| C9 | N1 | HN1 | 109.5° | 120.0° |
| C9 | N1 | HN1A | 109.5° | 120.0° |
| O1 | C7 | C6 | 121.5° | 120.4° |
| O1 | C7 | C8 | 116.4° | 120.4° |
| O2 | S1 | O3 | 101.5° | 123.2° |
| O2 | S1 | O4 | 113.5° | 106.4° |
| O2 | S1 | C10 | 113.1° | 106.4° |
| O3 | S1 | O4 | 104.0° | 106.4° |
| O3 | S1 | C10 | 114.9° | 106.4° |
| O4 | S1 | C10 | 109.3° | 107.2° |
| S1 | O4 | HO4 | 109.5° | 114.0° |
| S1 | C10 | C9 | 122.5° | 119.7° |
| S1 | C10 | C11 | 121.1° | 119.7° |
| C2 | C3 | C4 | 119.9° | 120.5° |
| C3 | C2 | H2 | 119.6° | 120.1° |
| C2 | C3 | H3 | 120.0° | 119.8° |
| C12 | N2 | C13 | 130.0° | 120.0° |
| N2 | C12 | C11 | 124.0° | 120.1° |
| N2 | C12 | C19 | 114.9° | 120.1° |
| C12 | N2 | HN2 | 115.0° | 120.0° |
| N2 | C13 | C14 | 113.5° | 120.1° |
| N2 | C13 | C18 | 124.7° | 120.1° |
| C13 | N2 | HN2 | 115.0° | 120.0° |
| N3 | S2 | O6 | 109.8° | 106.4° |
| N3 | S2 | O8 | 109.6° | 106.4° |
| N3 | S2 | C16 | 110.2° | 107.3° |
| S2 | N3 | HN3 | 109.5° | 119.9° |
| S2 | N3 | HN3A | 109.5° | 120.0° |
| O6 | S2 | O8 | 107.8° | 123.1° |
| O6 | S2 | C16 | 109.6° | 106.4° |
| O8 | S2 | C16 | 109.7° | 106.4° |
| S2 | C16 | C15 | 117.4° | 119.9° |
| S2 | C16 | C17 | 122.5° | 119.9° |
| C3 | C4 | C5 | 118.8° | 120.5° |
| C4 | C3 | H3 | 120.0° | 119.8° |
| C3 | C4 | H4 | 120.6° | 119.8° |
| C4 | C5 | C6 | 121.5° | 119.8° |
| C5 | C4 | H4 | 120.5° | 119.7° |
| C4 | C5 | H5 | 119.3° | 120.1° |
| C5 | C6 | C7 | 121.3° | 120.6° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C6 | C7 | C8 | 122.1° | 119.2° |
| C7 | C8 | C9 | 122.2° | 120.7° |
| C7 | C8 | C19 | 117.6° | 119.7° |
| O7 | C20 | C19 | 123.3° | 120.4° |
| C9 | C8 | C19 | 120.2° | 119.6° |
| C8 | C9 | C10 | 122.6° | 119.7° |
| C8 | C19 | C12 | 114.7° | 119.5° |
| C8 | C19 | C20 | 119.7° | 119.8° |
| C9 | C10 | C11 | 116.5° | 120.7° |
| C10 | C11 | C12 | 124.8° | 120.7° |
| C10 | C11 | H11 | 117.6° | 119.6° |
| C11 | C12 | C19 | 121.2° | 119.7° |
| C12 | C11 | H11 | 117.6° | 119.6° |
| C12 | C19 | C20 | 125.5° | 120.7° |
| C14 | C13 | C18 | 121.8° | 119.9° |
| C13 | C14 | C15 | 120.9° | 119.9° |
| C13 | C14 | H14 | 119.5° | 120.0° |
| C13 | C18 | C17 | 117.5° | 119.9° |
| C13 | C18 | H18 | 121.2° | 120.1° |
| C14 | C15 | C16 | 118.9° | 120.1° |
| C15 | C14 | H14 | 119.5° | 120.1° |
| C14 | C15 | H15 | 120.6° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C16 | C15 | H15 | 120.5° | 119.9° |
| C16 | C17 | C18 | 120.8° | 120.1° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 121.3° | 120.0° |
| HN1 | N1 | HN1A | 109.5° | 119.9° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C20 | 178.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.7° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C2 | C1 | C20 | O7 | 0.4° | 13.7° |
| C2 | C1 | C20 | C19 | 179.8° | 166.5° |
| C1 | C2 | C3 | H3 | 177.3° | 180.0° |
| C1 | C6 | C7 | O1 | 180.0° | 166.5° |
| C6 | C1 | C2 | C3 | 1.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.1° |
| C1 | C6 | C5 | C7 | 179.8° | 179.8° |
| C1 | C6 | C7 | C8 | 0.6° | 13.4° |
| C6 | C1 | C20 | O7 | 178.2° | 166.5° |
| C6 | C1 | C20 | C19 | 1.5° | 13.3° |
| C6 | C1 | C2 | H2 | 178.4° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C20 | C1 | C2 | C3 | 179.7° | 179.8° |
| C20 | C1 | C6 | C5 | 178.5° | 179.8° |
| C20 | C1 | C6 | C7 | 1.2° | 0.0° |
| C1 | C20 | O7 | C19 | 179.8° | 179.8° |
| C1 | C20 | C19 | C8 | 0.0° | 13.2° |
| C1 | C20 | C19 | C12 | 177.2° | 166.6° |
| C20 | C1 | C2 | H2 | 0.3° | 0.2° |
| N1 | C9 | C10 | S1 | 1.0° | 0.0° |
| N1 | C9 | C8 | C7 | 0.3° | 0.0° |
| N1 | C9 | C8 | C10 | 179.5° | 180.0° |
| N1 | C9 | C8 | C19 | 180.0° | 179.9° |
| N1 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| O1 | C7 | C6 | C5 | 0.3° | 13.7° |
| O1 | C7 | C6 | C8 | 179.4° | 179.9° |
| O1 | C7 | C8 | C9 | 1.7° | 13.8° |
| O1 | C7 | C8 | C19 | 178.5° | 166.3° |
| O2 | S1 | O3 | O4 | 118.0° | 123.0° |
| O2 | S1 | O3 | C10 | 122.5° | 123.0° |
| O2 | S1 | O4 | C10 | 127.3° | 113.6° |
| O2 | S1 | C10 | C9 | 47.0° | 96.4° |
| O2 | S1 | C10 | C11 | 132.7° | 83.5° |
| O2 | S1 | O4 | HO4 | 109.4° | 66.4° |
| O3 | S1 | O4 | C10 | 123.2° | 113.5° |
| O3 | S1 | C10 | C9 | 69.0° | 36.5° |
| O3 | S1 | C10 | C11 | 111.3° | 143.5° |
| O3 | S1 | O4 | HO4 | 0.0° | 66.5° |
| O4 | S1 | C10 | C9 | 174.5° | 150.0° |
| O4 | S1 | C10 | C11 | 5.2° | 30.0° |
| S1 | C10 | C9 | C8 | 178.5° | 180.0° |
| S1 | C10 | C9 | C11 | 179.7° | 180.0° |
| S1 | C10 | C11 | C12 | 178.8° | 180.0° |
| S1 | C10 | C11 | H11 | 1.3° | 0.1° |
| C10 | S1 | O4 | HO4 | 123.2° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 2.0° | 0.0° |
| C2 | C3 | C4 | H4 | 178.0° | 180.0° |
| C12 | N2 | C13 | HN2 | 180.0° | 180.0° |
| N2 | C12 | C19 | C8 | 179.6° | 179.8° |
| N2 | C12 | C11 | C10 | 178.7° | 179.9° |
| N2 | C12 | C11 | C19 | 178.6° | 180.0° |
| C12 | N2 | C13 | C14 | 151.8° | 173.8° |
| C12 | N2 | C13 | C18 | 28.6° | 6.5° |
| N2 | C12 | C19 | C20 | 3.1° | 0.4° |
| N2 | C12 | C11 | H11 | 1.3° | 0.0° |
| C13 | N2 | C12 | C11 | 25.1° | 101.9° |
| C13 | N2 | C12 | C19 | 156.2° | 78.1° |
| N2 | C13 | C14 | C18 | 179.5° | 179.7° |
| N2 | C13 | C14 | C15 | 179.8° | 180.0° |
| N2 | C13 | C18 | C17 | 180.0° | 179.7° |
| N2 | C13 | C14 | H14 | 0.2° | 0.1° |
| N2 | C13 | C18 | H18 | 0.0° | 0.0° |
| N3 | S2 | O6 | O8 | 119.4° | 122.9° |
| N3 | S2 | O6 | C16 | 121.2° | 114.2° |
| N3 | S2 | O8 | C16 | 121.2° | 114.2° |
| N3 | S2 | C16 | C15 | 108.8° | 90.0° |
| N3 | S2 | C16 | C17 | 71.1° | 90.0° |
| S2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| O6 | S2 | O8 | C16 | 119.3° | 123.0° |
| O6 | S2 | C16 | C15 | 12.1° | 23.6° |
| O6 | S2 | C16 | C17 | 167.9° | 156.4° |
| O6 | S2 | N3 | HN3 | 180.0° | 113.6° |
| O6 | S2 | N3 | HN3A | 60.0° | 66.4° |
| O8 | S2 | C16 | C15 | 130.4° | 156.4° |
| O8 | S2 | C16 | C17 | 49.7° | 23.5° |
| O8 | S2 | N3 | HN3 | 61.7° | 113.6° |
| O8 | S2 | N3 | HN3A | 178.3° | 66.4° |
| S2 | C16 | C15 | C14 | 180.0° | 180.0° |
| S2 | C16 | C15 | C17 | 179.9° | 180.0° |
| S2 | C16 | C17 | C18 | 179.9° | 179.7° |
| C16 | S2 | N3 | HN3 | 59.2° | 0.0° |
| C16 | S2 | N3 | HN3A | 60.8° | 180.0° |
| S2 | C16 | C15 | H15 | 0.0° | 0.0° |
| S2 | C16 | C17 | H17 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C2 | H2 | 177.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.5° | 179.8° |
| C5 | C4 | C3 | H3 | 177.9° | 180.0° |
| C5 | C6 | C7 | C8 | 179.6° | 166.4° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 177.7° | 166.3° |
| C6 | C7 | C8 | C19 | 2.1° | 13.6° |
| C7 | C6 | C5 | H5 | 0.6° | 0.1° |
| C7 | C8 | C9 | C19 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C19 | C12 | 179.2° | 179.9° |
| C7 | C8 | C19 | C20 | 1.7° | 0.3° |
| O7 | C20 | C19 | C8 | 179.8° | 166.6° |
| O7 | C20 | C19 | C12 | 3.1° | 13.5° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C9 | C8 | C19 | C12 | 0.6° | 0.2° |
| C9 | C8 | C19 | C20 | 178.0° | 179.6° |
| C8 | C9 | N1 | HN1 | 180.0° | 156.4° |
| C8 | C9 | N1 | HN1A | 60.0° | 23.6° |
| C19 | C8 | C9 | C10 | 0.5° | 0.1° |
| C8 | C19 | C12 | C11 | 0.9° | 0.2° |
| C8 | C19 | C12 | C20 | 177.3° | 179.8° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | N1 | HN1 | 0.5° | 23.6° |
| C10 | C9 | N1 | HN1A | 119.5° | 156.4° |
| C9 | C10 | C11 | H11 | 179.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C19 | 0.1° | 0.1° |
| C11 | C12 | C19 | C20 | 178.2° | 179.7° |
| C11 | C12 | N2 | HN2 | 154.9° | 78.2° |
| C19 | C12 | N2 | HN2 | 23.8° | 101.8° |
| C19 | C12 | C11 | H11 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.6° |
| C14 | C13 | N2 | HN2 | 28.2° | 6.2° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C14 | C13 | C18 | H18 | 179.5° | 179.7° |
| C18 | C13 | C14 | C15 | 0.6° | 0.3° |
| C13 | C18 | C17 | C16 | 0.1° | 0.6° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | N2 | HN2 | 151.3° | 173.5° |
| C18 | C13 | C14 | H14 | 179.4° | 179.7° |
| C13 | C18 | C17 | H17 | 179.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.3° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 2.7° | 0.1° |
| H3 | C3 | C4 | H4 | 2.1° | 0.1° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
