MK3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C1 | sing | 1.38Å | 1.39Å | |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| O1 | C8 | sing | 1.36Å | 1.37Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C18 | S1 | sing | 1.75Å | 1.73Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| O2 | C19 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C4 | N4 | sing | 1.39Å | 1.41Å | |
| C5 | N4 | sing | 1.40Å | 1.42Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | N5 | sing | 1.35Å | 1.38Å | |
| N5 | C20 | doub | 1.30Å | 1.45Å | |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | C7 | sing | 1.48Å | 1.45Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | doub | 1.42Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.34Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.47Å | 1.45Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H20A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C1 | N1 | 117.2° | 119.2° |
| N3 | C1 | N2 | 117.9° | 119.2° |
| C1 | N3 | HN3 | 109.5° | 120.0° |
| C1 | N3 | HN3A | 109.4° | 120.0° |
| N1 | C1 | N2 | 124.9° | 121.7° |
| C1 | N1 | C4 | 118.6° | 120.6° |
| C1 | N2 | C2 | 115.5° | 121.0° |
| N1 | C4 | C3 | 120.4° | 119.0° |
| N1 | C4 | N4 | 122.0° | 120.5° |
| C8 | O1 | HO1 | 109.5° | 113.9° |
| O1 | C8 | C7 | 121.6° | 120.0° |
| O1 | C8 | C9 | 117.0° | 120.0° |
| C18 | S1 | C15 | 94.1° | 91.6° |
| S1 | C18 | C17 | 109.6° | 110.6° |
| S1 | C18 | C19 | 122.2° | 124.7° |
| S1 | C15 | C14 | 126.5° | 130.5° |
| S1 | C15 | C16 | 109.4° | 109.6° |
| N2 | C2 | C3 | 123.9° | 119.3° |
| N2 | C2 | H2 | 118.1° | 120.4° |
| C3 | C2 | H2 | 118.1° | 120.3° |
| C2 | C3 | C4 | 116.8° | 118.5° |
| C2 | C3 | H3 | 121.6° | 120.8° |
| O2 | C19 | N5 | 123.3° | 120.1° |
| O2 | C19 | C18 | 123.9° | 120.0° |
| C4 | C3 | H3 | 121.6° | 120.7° |
| C3 | C4 | N4 | 117.6° | 120.5° |
| HN3 | N3 | HN3A | 109.5° | 120.1° |
| C4 | N4 | C5 | 124.4° | 120.0° |
| C4 | N4 | HN4 | 117.8° | 120.0° |
| C5 | N4 | HN4 | 117.8° | 120.0° |
| N4 | C5 | C6 | 117.9° | 119.9° |
| N4 | C5 | C10 | 124.6° | 120.0° |
| C6 | C5 | C10 | 117.5° | 120.2° |
| C5 | C6 | C7 | 124.8° | 119.8° |
| C5 | C6 | H6 | 117.6° | 120.2° |
| C5 | C10 | C9 | 119.9° | 120.2° |
| C5 | C10 | H10 | 120.1° | 119.9° |
| C19 | N5 | C20 | 121.9° | 119.9° |
| N5 | C19 | C18 | 112.9° | 120.0° |
| N5 | C20 | H20 | 120.0° | 120.0° |
| N5 | C20 | H20A | 120.0° | 120.0° |
| C7 | C6 | H6 | 117.6° | 120.0° |
| C6 | C7 | C11 | 116.5° | 120.1° |
| C6 | C7 | C8 | 115.7° | 119.7° |
| C11 | C7 | C8 | 127.7° | 120.2° |
| C7 | C11 | C12 | 115.6° | 120.0° |
| C7 | C11 | C14 | 126.0° | 120.0° |
| C7 | C8 | C9 | 121.4° | 119.9° |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C10 | C9 | H9 | 119.6° | 119.9° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C12 | C11 | C14 | 118.4° | 119.9° |
| C11 | C12 | C13 | 126.1° | 120.5° |
| C11 | C12 | H12 | 116.9° | 119.7° |
| C11 | C14 | C15 | 116.6° | 120.1° |
| C11 | C14 | H14 | 121.7° | 119.9° |
| C13 | C12 | H12 | 116.9° | 119.8° |
| C12 | C13 | C16 | 115.7° | 120.7° |
| C12 | C13 | H13 | 122.2° | 119.7° |
| C16 | C13 | H13 | 122.2° | 119.6° |
| C13 | C16 | C15 | 119.1° | 118.8° |
| C13 | C16 | C17 | 128.0° | 128.7° |
| C15 | C14 | H14 | 121.7° | 120.0° |
| C14 | C15 | C16 | 124.1° | 119.9° |
| C15 | C16 | C17 | 112.9° | 112.5° |
| C16 | C17 | C18 | 114.0° | 115.6° |
| C16 | C17 | H17 | 123.0° | 122.2° |
| C18 | C17 | H17 | 123.0° | 122.2° |
| C17 | C18 | C19 | 128.3° | 124.7° |
| H20 | C20 | H20A | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C1 | N1 | N2 | 179.8° | 179.7° |
| N3 | C1 | N1 | C4 | 179.8° | 179.7° |
| N3 | C1 | N2 | C2 | 179.9° | 179.7° |
| C1 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| N1 | C1 | N2 | C2 | 0.2° | 0.0° |
| C1 | N1 | C4 | C3 | 0.3° | 0.0° |
| N1 | C1 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C1 | N3 | HN3A | 120.0° | 180.0° |
| C1 | N1 | C4 | N4 | 179.8° | 180.0° |
| N2 | C1 | N1 | C4 | 0.0° | 0.0° |
| C1 | N2 | C2 | C3 | 0.3° | 0.0° |
| C1 | N2 | C2 | H2 | 179.7° | 180.0° |
| N2 | C1 | N3 | HN3 | 179.9° | 179.7° |
| N2 | C1 | N3 | HN3A | 59.8° | 0.3° |
| N1 | C4 | C3 | C2 | 0.2° | 0.0° |
| N1 | C4 | C3 | N4 | 179.9° | 179.9° |
| N1 | C4 | C3 | H3 | 179.8° | 180.0° |
| N1 | C4 | N4 | C5 | 22.8° | 5.7° |
| N1 | C4 | N4 | HN4 | 157.2° | 174.3° |
| O1 | C8 | C7 | C6 | 180.0° | 180.0° |
| O1 | C8 | C7 | C11 | 2.2° | 0.0° |
| O1 | C8 | C7 | C9 | 179.9° | 180.0° |
| O1 | C8 | C9 | C10 | 179.4° | 179.8° |
| O1 | C8 | C9 | H9 | 0.6° | 0.0° |
| HO1 | O1 | C8 | C7 | 180.0° | 90.0° |
| HO1 | O1 | C8 | C9 | 0.0° | 90.0° |
| S1 | C18 | C19 | O2 | 74.5° | 179.9° |
| S1 | C18 | C19 | N5 | 106.4° | 0.0° |
| C18 | S1 | C15 | C14 | 179.9° | 180.0° |
| C18 | S1 | C15 | C16 | 0.1° | 0.0° |
| S1 | C18 | C17 | C16 | 0.0° | 0.0° |
| S1 | C18 | C17 | C19 | 179.9° | 180.0° |
| S1 | C18 | C17 | H17 | 180.0° | 180.0° |
| S1 | C15 | C14 | C11 | 180.0° | 180.0° |
| S1 | C15 | C16 | C13 | 180.0° | 180.0° |
| S1 | C15 | C14 | C16 | 179.9° | 180.0° |
| S1 | C15 | C14 | H14 | 0.0° | 0.1° |
| S1 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | S1 | C18 | C17 | 0.0° | 0.0° |
| C15 | S1 | C18 | C19 | 179.9° | 180.0° |
| N2 | C2 | C3 | H2 | 180.0° | 180.0° |
| N2 | C2 | C3 | C4 | 0.0° | 0.0° |
| N2 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| O2 | C19 | N5 | C18 | 179.1° | 179.9° |
| O2 | C19 | N5 | C20 | 107.2° | 0.0° |
| O2 | C19 | C18 | C17 | 105.6° | 0.1° |
| C3 | C4 | N4 | C5 | 157.3° | 174.2° |
| C3 | C4 | N4 | HN4 | 22.8° | 5.8° |
| H3 | C3 | C4 | N4 | 0.1° | 0.1° |
| C4 | N4 | C5 | HN4 | 180.0° | 180.0° |
| C4 | N4 | C5 | C6 | 149.1° | 33.0° |
| C4 | N4 | C5 | C10 | 31.7° | 146.8° |
| N4 | C5 | C6 | C10 | 179.3° | 179.7° |
| N4 | C5 | C6 | C7 | 179.9° | 180.0° |
| N4 | C5 | C6 | H6 | 0.0° | 0.0° |
| N4 | C5 | C10 | C9 | 179.2° | 179.7° |
| N4 | C5 | C10 | H10 | 0.8° | 0.3° |
| HN4 | N4 | C5 | C6 | 30.9° | 147.1° |
| HN4 | N4 | C5 | C10 | 148.3° | 33.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C11 | 177.4° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 0.0° | 0.5° |
| C6 | C5 | C10 | H10 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.7° | 0.3° |
| C10 | C5 | C6 | H6 | 179.3° | 179.7° |
| C5 | C10 | C9 | C8 | 0.6° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.4° |
| C5 | C10 | C9 | H9 | 179.4° | 179.7° |
| N5 | C19 | C18 | C17 | 73.5° | 180.0° |
| C19 | N5 | C20 | H20 | 0.0° | 0.0° |
| C19 | N5 | C20 | H20A | 180.0° | 180.0° |
| C20 | N5 | C19 | C18 | 73.7° | 180.0° |
| N5 | C20 | H20 | H20A | 180.0° | 180.0° |
| C6 | C7 | C11 | C8 | 177.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C11 | C12 | 42.8° | 50.0° |
| C6 | C7 | C11 | C14 | 136.4° | 130.0° |
| H6 | C6 | C7 | C11 | 2.6° | 0.0° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| C11 | C7 | C8 | C9 | 177.9° | 180.0° |
| C7 | C11 | C12 | C14 | 179.3° | 180.0° |
| C7 | C11 | C12 | C13 | 179.4° | 180.0° |
| C7 | C11 | C12 | H12 | 0.6° | 0.1° |
| C7 | C11 | C14 | C15 | 179.3° | 179.9° |
| C7 | C11 | C14 | H14 | 0.7° | 0.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.3° |
| C7 | C8 | C9 | H9 | 179.3° | 180.0° |
| C8 | C7 | C11 | C12 | 134.9° | 130.0° |
| C8 | C7 | C11 | C14 | 45.9° | 50.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 179.3° | 180.0° |
| H9 | C9 | C10 | H10 | 0.6° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C14 | C15 | 0.1° | 0.1° |
| C12 | C11 | C14 | H14 | 179.9° | 180.0° |
| C14 | C11 | C12 | C13 | 0.2° | 0.1° |
| C14 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C14 | C15 | H14 | 180.0° | 179.9° |
| C11 | C14 | C15 | C16 | 0.1° | 0.0° |
| C12 | C13 | C16 | H13 | 180.0° | 180.0° |
| C12 | C13 | C16 | C15 | 0.0° | 0.0° |
| C12 | C13 | C16 | C17 | 179.9° | 180.0° |
| H12 | C12 | C13 | C16 | 179.9° | 179.9° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C16 | C15 | C14 | 0.0° | 0.0° |
| C13 | C16 | C15 | C17 | 179.9° | 180.0° |
| C13 | C16 | C17 | C18 | 179.9° | 179.9° |
| C13 | C16 | C17 | H17 | 0.1° | 0.0° |
| H13 | C13 | C16 | C15 | 179.9° | 180.0° |
| H13 | C13 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 0.1° | 0.1° |
