0MY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.46Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| S1 | C14 | sing | 1.76Å | 1.62Å | |
| S1 | N4 | sing | 1.66Å | 1.63Å | |
| C14 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.49Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C11 | sing | 1.40Å | 1.38Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | sing | 1.48Å | 1.51Å | |
| C1 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.46Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.37Å | |
| C5 | N2 | doub | 1.31Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.36Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O1 | 109.1° | 123.1° |
| O2 | S1 | C14 | 110.9° | 106.4° |
| O2 | S1 | N4 | 111.6° | 106.4° |
| O1 | S1 | C14 | 109.8° | 106.4° |
| O1 | S1 | N4 | 108.7° | 106.4° |
| C14 | S1 | N4 | 106.6° | 107.2° |
| S1 | C14 | C17 | 120.3° | 120.0° |
| S1 | C14 | C15 | 120.3° | 120.0° |
| S1 | N4 | C11 | 126.1° | 120.0° |
| S1 | N4 | HN4 | 105.2° | 120.0° |
| C17 | C14 | C15 | 119.0° | 120.0° |
| C14 | C17 | C18 | 120.5° | 120.0° |
| C14 | C17 | H17 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.7° | 120.1° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C17 | C18 | CL1 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| CL1 | C18 | C19 | 120.3° | 120.0° |
| C18 | C19 | C16 | 120.5° | 120.0° |
| C18 | C19 | H19 | 119.8° | 120.0° |
| C19 | C16 | C15 | 119.6° | 120.0° |
| C16 | C19 | H19 | 119.8° | 120.0° |
| C19 | C16 | H16 | 120.2° | 120.0° |
| C15 | C16 | H16 | 120.2° | 120.0° |
| C16 | C15 | H15 | 119.7° | 119.9° |
| N4 | C11 | C10 | 121.0° | 120.0° |
| N4 | C11 | C12 | 121.3° | 119.9° |
| C11 | N4 | HN4 | 105.2° | 120.0° |
| C10 | C11 | C12 | 117.7° | 120.1° |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C11 | C10 | H10 | 120.0° | 119.9° |
| C11 | C12 | C13 | 122.7° | 120.0° |
| C11 | C12 | H12 | 118.7° | 120.0° |
| C10 | C9 | C8 | 122.1° | 119.9° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C10 | C9 | H9 | 118.9° | 120.1° |
| C9 | C8 | C13 | 118.1° | 119.9° |
| C9 | C8 | C1 | 118.2° | 120.0° |
| C8 | C9 | H9 | 118.9° | 120.0° |
| C12 | C13 | C8 | 119.4° | 120.0° |
| C13 | C12 | H12 | 118.6° | 120.0° |
| C12 | C13 | H13 | 120.3° | 120.1° |
| C13 | C8 | C1 | 123.4° | 120.1° |
| C8 | C13 | H13 | 120.3° | 120.0° |
| C8 | C1 | C4 | 117.3° | 119.9° |
| C8 | C1 | C2 | 124.0° | 119.9° |
| C4 | C1 | C2 | 118.3° | 120.2° |
| C1 | C4 | C6 | 120.0° | 119.5° |
| C1 | C4 | H4 | 120.0° | 120.3° |
| C1 | C2 | C3 | 121.1° | 120.6° |
| C1 | C2 | H2 | 119.5° | 119.7° |
| C4 | C6 | C5 | 132.1° | 133.9° |
| C4 | C6 | C7 | 121.8° | 119.8° |
| C6 | C4 | H4 | 120.0° | 120.2° |
| C5 | C6 | C7 | 106.1° | 106.3° |
| C6 | C5 | N3 | 124.2° | 126.2° |
| C6 | C5 | N2 | 112.3° | 107.6° |
| C6 | C7 | N1 | 106.9° | 106.7° |
| C6 | C7 | C3 | 119.0° | 119.7° |
| N3 | C5 | N2 | 123.5° | 126.2° |
| C5 | N3 | HN3 | 109.5° | 120.0° |
| C5 | N3 | HN3A | 109.4° | 120.1° |
| C5 | N2 | N1 | 104.3° | 110.0° |
| N2 | N1 | C7 | 110.4° | 109.3° |
| N2 | N1 | HN1 | 124.8° | 125.4° |
| N1 | C7 | C3 | 134.1° | 133.5° |
| C7 | N1 | HN1 | 124.8° | 125.4° |
| C7 | C3 | C2 | 119.7° | 120.2° |
| C7 | C3 | H3 | 120.1° | 119.9° |
| C2 | C3 | H3 | 120.1° | 119.9° |
| C3 | C2 | H2 | 119.4° | 119.7° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O1 | C14 | 121.8° | 122.9° |
| O2 | S1 | O1 | N4 | 121.9° | 123.0° |
| O2 | S1 | C14 | N4 | 121.6° | 113.6° |
| O2 | S1 | C14 | C17 | 149.2° | 151.0° |
| O2 | S1 | C14 | C15 | 37.4° | 28.7° |
| O2 | S1 | N4 | C11 | 177.1° | 177.5° |
| O2 | S1 | N4 | HN4 | 54.8° | 2.5° |
| O1 | S1 | C14 | N4 | 117.7° | 113.5° |
| O1 | S1 | C14 | C17 | 28.5° | 18.1° |
| O1 | S1 | C14 | C15 | 158.1° | 161.6° |
| O1 | S1 | N4 | C11 | 62.5° | 49.6° |
| O1 | S1 | N4 | HN4 | 175.3° | 130.5° |
| S1 | C14 | C17 | C15 | 173.6° | 179.7° |
| S1 | C14 | C17 | C18 | 177.0° | 180.0° |
| S1 | C14 | C15 | C16 | 177.3° | 179.8° |
| C14 | S1 | N4 | C11 | 55.8° | 63.9° |
| S1 | C14 | C17 | H17 | 3.0° | 0.1° |
| S1 | C14 | C15 | H15 | 2.7° | 0.0° |
| C14 | S1 | N4 | HN4 | 66.4° | 116.0° |
| N4 | S1 | C14 | C17 | 89.2° | 95.5° |
| N4 | S1 | C14 | C15 | 84.3° | 84.9° |
| S1 | N4 | C11 | HN4 | 122.2° | 179.9° |
| S1 | N4 | C11 | C10 | 115.1° | 104.9° |
| S1 | N4 | C11 | C12 | 65.9° | 75.4° |
| C14 | C17 | C18 | H17 | 180.0° | 180.0° |
| C14 | C17 | C18 | CL1 | 177.0° | 180.0° |
| C14 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C14 | C15 | C16 | 3.7° | 0.5° |
| C17 | C14 | C15 | H15 | 176.3° | 179.7° |
| C15 | C14 | C17 | C18 | 3.5° | 0.3° |
| C14 | C15 | C16 | C19 | 0.6° | 0.5° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C14 | C17 | H17 | 176.5° | 179.7° |
| C14 | C15 | C16 | H16 | 179.4° | 179.7° |
| C17 | C18 | CL1 | C19 | 177.1° | 180.0° |
| C17 | C18 | C19 | C16 | 3.0° | 0.1° |
| C17 | C18 | C19 | H19 | 177.0° | 180.0° |
| CL1 | C18 | C19 | C16 | 179.8° | 179.9° |
| CL1 | C18 | C17 | H17 | 3.0° | 0.0° |
| CL1 | C18 | C19 | H19 | 0.2° | 0.0° |
| C18 | C19 | C16 | H19 | 180.0° | 179.9° |
| C18 | C19 | C16 | C15 | 2.8° | 0.2° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C18 | C19 | C16 | H16 | 177.2° | 180.0° |
| C19 | C16 | C15 | H16 | 180.0° | 179.8° |
| C19 | C16 | C15 | H15 | 179.4° | 179.8° |
| C15 | C16 | C19 | H19 | 177.2° | 179.7° |
| N4 | C11 | C10 | C12 | 179.0° | 179.7° |
| N4 | C11 | C10 | C9 | 179.4° | 180.0° |
| N4 | C11 | C12 | C13 | 179.9° | 179.9° |
| N4 | C11 | C10 | H10 | 0.6° | 0.0° |
| N4 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 2.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.8° | 0.2° |
| C10 | C11 | N4 | HN4 | 7.1° | 75.1° |
| C11 | C10 | C9 | H9 | 178.0° | 180.0° |
| C10 | C11 | C12 | H12 | 179.2° | 179.7° |
| C12 | C11 | C10 | C9 | 0.4° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.1° | 0.1° |
| C12 | C11 | N4 | HN4 | 171.9° | 104.7° |
| C12 | C11 | C10 | H10 | 179.6° | 179.7° |
| C11 | C12 | C13 | H13 | 178.9° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 3.9° | 0.3° |
| C10 | C9 | C8 | C1 | 177.6° | 180.0° |
| C9 | C8 | C13 | C12 | 3.4° | 0.4° |
| C9 | C8 | C13 | C1 | 173.3° | 179.7° |
| C9 | C8 | C1 | C4 | 135.3° | 180.0° |
| C9 | C8 | C1 | C2 | 37.5° | 0.3° |
| C8 | C9 | C10 | H10 | 178.0° | 180.0° |
| C9 | C8 | C13 | H13 | 176.6° | 179.8° |
| C12 | C13 | C8 | H13 | 180.0° | 179.9° |
| C12 | C13 | C8 | C1 | 176.7° | 179.9° |
| C13 | C8 | C1 | C4 | 37.9° | 0.3° |
| C13 | C8 | C1 | C2 | 149.2° | 180.0° |
| C13 | C8 | C9 | H9 | 176.1° | 179.7° |
| C8 | C13 | C12 | H12 | 178.9° | 179.9° |
| C8 | C1 | C4 | C2 | 173.2° | 179.7° |
| C8 | C1 | C4 | C6 | 175.5° | 180.0° |
| C8 | C1 | C2 | C3 | 175.2° | 179.7° |
| C1 | C8 | C9 | H9 | 2.4° | 0.0° |
| C1 | C8 | C13 | H13 | 3.3° | 0.0° |
| C8 | C1 | C4 | H4 | 4.5° | 0.1° |
| C8 | C1 | C2 | H2 | 4.8° | 0.0° |
| C1 | C4 | C6 | H4 | 180.0° | 179.9° |
| C1 | C4 | C6 | C5 | 179.1° | 180.0° |
| C1 | C4 | C6 | C7 | 1.5° | 0.0° |
| C4 | C1 | C2 | C3 | 2.4° | 0.6° |
| C4 | C1 | C2 | H2 | 177.6° | 179.7° |
| C2 | C1 | C4 | C6 | 2.3° | 0.3° |
| C1 | C2 | C3 | C7 | 1.8° | 0.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C4 | H4 | 177.7° | 179.8° |
| C1 | C2 | C3 | H3 | 178.2° | 179.7° |
| C4 | C6 | C5 | C7 | 177.9° | 180.0° |
| C4 | C6 | C5 | N3 | 1.9° | 0.0° |
| C4 | C6 | C5 | N2 | 178.8° | 180.0° |
| C4 | C6 | C7 | N1 | 178.9° | 180.0° |
| C4 | C6 | C7 | C3 | 0.8° | 0.0° |
| C6 | C5 | N3 | N2 | 179.2° | 180.0° |
| C6 | C5 | N2 | N1 | 0.7° | 0.1° |
| C5 | C6 | C7 | N1 | 0.7° | 0.0° |
| C5 | C6 | C7 | C3 | 179.0° | 180.0° |
| C5 | C6 | C4 | H4 | 0.8° | 0.1° |
| C6 | C5 | N3 | HN3 | 179.2° | 0.0° |
| C6 | C5 | N3 | HN3A | 60.8° | 180.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C7 | C6 | C5 | N2 | 0.9° | 0.0° |
| C6 | C7 | N1 | N2 | 0.3° | 0.1° |
| C6 | C7 | N1 | C3 | 179.6° | 179.9° |
| C6 | C7 | C3 | C2 | 0.9° | 0.2° |
| C7 | C6 | C4 | H4 | 178.5° | 179.9° |
| C6 | C7 | N1 | HN1 | 179.7° | 180.0° |
| C6 | C7 | C3 | H3 | 179.1° | 180.0° |
| N3 | C5 | N2 | N1 | 180.0° | 180.0° |
| C5 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| C5 | N2 | N1 | C7 | 0.2° | 0.1° |
| N2 | C5 | N3 | HN3 | 0.0° | 180.0° |
| N2 | C5 | N3 | HN3A | 120.0° | 0.0° |
| C5 | N2 | N1 | HN1 | 179.7° | 180.0° |
| N2 | N1 | C7 | HN1 | 180.0° | 179.9° |
| N2 | N1 | C7 | C3 | 179.3° | 180.0° |
| N1 | C7 | C3 | C2 | 178.7° | 179.7° |
| N1 | C7 | C3 | H3 | 1.3° | 0.0° |
| C7 | C3 | C2 | H3 | 180.0° | 179.7° |
| C3 | C7 | N1 | HN1 | 0.7° | 0.1° |
| C7 | C3 | C2 | H2 | 178.2° | 179.7° |
| H19 | C19 | C16 | H16 | 2.8° | 0.1° |
| H16 | C16 | C15 | H15 | 0.7° | 0.1° |
| H10 | C10 | C9 | H9 | 2.0° | 0.0° |
| H12 | C12 | C13 | H13 | 1.1° | 0.1° |
| H3 | C3 | C2 | H2 | 1.8° | 0.0° |
