04Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.46Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | N1 | sing | 1.31Å | 1.35Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| O1 | S2 | doub | 1.42Å | 1.61Å | |
| C12 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C14 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.44Å | Aromatic |
| C2 | O6 | sing | 1.36Å | 1.40Å | |
| N2 | C13 | sing | 1.39Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| S2 | O2 | doub | 1.42Å | 1.63Å | |
| C18 | S2 | sing | 1.76Å | 1.60Å | |
| S2 | N4 | sing | 1.66Å | 1.56Å | |
| C10 | C3 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | N3 | sing | 1.38Å | 1.37Å | |
| N3 | C15 | sing | 1.40Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| O3 | C11 | doub | 1.22Å | 1.35Å | |
| C10 | C4 | sing | 1.39Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O6 | C7 | sing | 1.43Å | 1.33Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.41Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.45Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.48Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.45Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 120.2° | 120.2° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.0° |
| C1 | C2 | O6 | 121.3° | 120.0° |
| C5 | C1 | H1 | 119.9° | 119.8° |
| C1 | C5 | C4 | 119.0° | 120.2° |
| C1 | C5 | H5 | 120.5° | 119.9° |
| C13 | N1 | C14 | 111.4° | 117.3° |
| N1 | C13 | N2 | 121.8° | 123.2° |
| N1 | C13 | C12 | 114.0° | 113.7° |
| N1 | C14 | S1 | 114.3° | 110.9° |
| N1 | C14 | N3 | 118.8° | 124.6° |
| O1 | S2 | O2 | 111.0° | 123.1° |
| O1 | S2 | C18 | 107.0° | 106.4° |
| O1 | S2 | N4 | 108.9° | 106.4° |
| C12 | S1 | C14 | 88.6° | 90.6° |
| S1 | C12 | C11 | 122.3° | 126.2° |
| S1 | C12 | C13 | 111.7° | 107.6° |
| S1 | C14 | N3 | 126.9° | 124.6° |
| C3 | C2 | O6 | 118.5° | 120.0° |
| C2 | C3 | C10 | 120.1° | 119.8° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | O6 | C7 | 124.0° | 117.0° |
| C13 | N2 | HN2 | 109.5° | 120.0° |
| C13 | N2 | HN2A | 109.5° | 120.0° |
| N2 | C13 | C12 | 124.2° | 123.1° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| O2 | S2 | C18 | 109.4° | 106.4° |
| O2 | S2 | N4 | 110.4° | 106.4° |
| C18 | S2 | N4 | 110.1° | 107.2° |
| S2 | C18 | C17 | 119.9° | 119.9° |
| S2 | C18 | C19 | 120.0° | 119.9° |
| S2 | N4 | HN4 | 109.5° | 120.0° |
| S2 | N4 | HN4A | 109.5° | 120.0° |
| C10 | C3 | H3 | 120.0° | 120.1° |
| C3 | C10 | C4 | 119.1° | 119.8° |
| C3 | C10 | C11 | 121.6° | 120.1° |
| C14 | N3 | C15 | 129.4° | 120.0° |
| C14 | N3 | HN3 | 115.3° | 120.0° |
| C15 | N3 | HN3 | 115.3° | 120.0° |
| N3 | C15 | C20 | 117.5° | 120.0° |
| N3 | C15 | C16 | 124.2° | 120.1° |
| O3 | C11 | C10 | 121.2° | 120.0° |
| O3 | C11 | C12 | 119.0° | 120.0° |
| C10 | C4 | C5 | 121.4° | 119.9° |
| C10 | C4 | H4 | 119.3° | 120.0° |
| C4 | C10 | C11 | 119.2° | 120.1° |
| C5 | C4 | H4 | 119.3° | 120.0° |
| C4 | C5 | H5 | 120.5° | 119.9° |
| HN4 | N4 | HN4A | 109.4° | 120.0° |
| O6 | C7 | H7 | 109.5° | 109.5° |
| O6 | C7 | H7A | 109.5° | 109.4° |
| O6 | C7 | H7B | 109.5° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.4° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C12 | C13 | 126.0° | 126.2° |
| C20 | C15 | C16 | 118.3° | 119.9° |
| C15 | C20 | C19 | 120.2° | 119.9° |
| C15 | C20 | H20 | 119.9° | 120.1° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H16 | 119.3° | 120.1° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.1° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C20 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | H20 | 119.9° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | O6 | 179.7° | 180.0° |
| C1 | C2 | C3 | C10 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C5 | C4 | 0.2° | 0.3° |
| C2 | C1 | C5 | H5 | 179.8° | 179.7° |
| C1 | C2 | O6 | C7 | 0.0° | 0.0° |
| C5 | C1 | C2 | C3 | 0.1° | 0.3° |
| C5 | C1 | C2 | O6 | 179.7° | 179.7° |
| C1 | C5 | C4 | C10 | 0.1° | 0.0° |
| C1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C1 | C5 | C4 | H4 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | O6 | 0.3° | 0.0° |
| H1 | C1 | C5 | C4 | 179.9° | 180.0° |
| H1 | C1 | C5 | H5 | 0.1° | 0.0° |
| N1 | C13 | C12 | S1 | 0.2° | 0.0° |
| C13 | N1 | C14 | S1 | 0.2° | 0.1° |
| N1 | C13 | N2 | C12 | 179.4° | 180.0° |
| N1 | C13 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C13 | N2 | HN2A | 120.0° | 179.9° |
| C13 | N1 | C14 | N3 | 179.7° | 180.0° |
| N1 | C13 | C12 | C11 | 179.7° | 179.9° |
| N1 | C14 | S1 | C12 | 0.0° | 0.0° |
| N1 | C14 | S1 | N3 | 179.9° | 179.9° |
| C14 | N1 | C13 | N2 | 179.8° | 180.0° |
| N1 | C14 | N3 | C15 | 156.8° | 6.6° |
| N1 | C14 | N3 | HN3 | 23.2° | 173.4° |
| C14 | N1 | C13 | C12 | 0.3° | 0.0° |
| O1 | S2 | O2 | C18 | 117.9° | 122.9° |
| O1 | S2 | O2 | N4 | 120.8° | 123.0° |
| O1 | S2 | C18 | N4 | 118.2° | 113.6° |
| O1 | S2 | N4 | HN4 | 180.0° | 6.4° |
| O1 | S2 | N4 | HN4A | 60.0° | 173.5° |
| O1 | S2 | C18 | C17 | 87.5° | 23.5° |
| O1 | S2 | C18 | C19 | 91.9° | 156.4° |
| S1 | C12 | C13 | N2 | 179.7° | 180.0° |
| C12 | S1 | C14 | N3 | 179.8° | 180.0° |
| S1 | C12 | C11 | O3 | 179.1° | 173.3° |
| S1 | C12 | C11 | C10 | 1.6° | 6.7° |
| S1 | C12 | C11 | C13 | 179.9° | 179.9° |
| S1 | C14 | N3 | C15 | 23.4° | 173.3° |
| S1 | C14 | N3 | HN3 | 156.6° | 6.6° |
| C14 | S1 | C12 | C11 | 179.8° | 179.9° |
| C14 | S1 | C12 | C13 | 0.1° | 0.0° |
| C2 | C3 | C10 | H3 | 180.0° | 179.9° |
| C2 | C3 | C10 | C4 | 0.2° | 0.3° |
| C3 | C2 | O6 | C7 | 179.6° | 180.0° |
| C2 | C3 | C10 | C11 | 179.4° | 180.0° |
| O6 | C2 | C3 | C10 | 179.6° | 180.0° |
| O6 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | O6 | C7 | H7 | 180.0° | 60.0° |
| C2 | O6 | C7 | H7A | 60.0° | 180.0° |
| C2 | O6 | C7 | H7B | 60.0° | 60.0° |
| C13 | N2 | HN2 | HN2A | 120.0° | 179.9° |
| N2 | C13 | C12 | C11 | 0.2° | 0.1° |
| HN2 | N2 | C13 | C12 | 179.4° | 179.9° |
| HN2A | N2 | C13 | C12 | 60.6° | 0.1° |
| O2 | S2 | C18 | N4 | 121.5° | 113.6° |
| O2 | S2 | N4 | HN4 | 58.0° | 126.5° |
| O2 | S2 | N4 | HN4A | 62.0° | 53.6° |
| O2 | S2 | C18 | C17 | 152.2° | 156.4° |
| O2 | S2 | C18 | C19 | 28.3° | 23.5° |
| C18 | S2 | N4 | HN4 | 62.9° | 120.0° |
| C18 | S2 | N4 | HN4A | 177.1° | 60.0° |
| S2 | C18 | C17 | C16 | 179.2° | 180.0° |
| S2 | C18 | C17 | C19 | 179.5° | 179.9° |
| S2 | C18 | C17 | H17 | 0.8° | 0.1° |
| S2 | C18 | C19 | C20 | 179.1° | 179.8° |
| S2 | C18 | C19 | H19 | 0.9° | 0.1° |
| S2 | N4 | HN4 | HN4A | 120.0° | 180.0° |
| N4 | S2 | C18 | C17 | 30.7° | 90.0° |
| N4 | S2 | C18 | C19 | 149.8° | 90.1° |
| C3 | C10 | C11 | O3 | 59.5° | 153.3° |
| C3 | C10 | C4 | C11 | 179.5° | 179.7° |
| C3 | C10 | C4 | C5 | 0.1° | 0.3° |
| C3 | C10 | C4 | H4 | 179.9° | 179.7° |
| C3 | C10 | C11 | C12 | 121.2° | 26.7° |
| H3 | C3 | C10 | C4 | 179.9° | 179.7° |
| H3 | C3 | C10 | C11 | 0.6° | 0.0° |
| C14 | N3 | C15 | HN3 | 180.0° | 180.0° |
| C14 | N3 | C15 | C20 | 179.8° | 153.1° |
| C14 | N3 | C15 | C16 | 0.0° | 27.1° |
| N3 | C15 | C20 | C16 | 179.8° | 179.8° |
| N3 | C15 | C16 | C17 | 179.3° | 180.0° |
| N3 | C15 | C16 | H16 | 0.7° | 0.0° |
| N3 | C15 | C20 | C19 | 179.5° | 179.7° |
| N3 | C15 | C20 | H20 | 0.5° | 0.1° |
| HN3 | N3 | C15 | C20 | 0.1° | 26.9° |
| HN3 | N3 | C15 | C16 | 180.0° | 152.9° |
| O3 | C11 | C10 | C4 | 121.0° | 26.4° |
| O3 | C11 | C10 | C12 | 179.3° | 180.0° |
| O3 | C11 | C12 | C13 | 1.0° | 6.6° |
| C10 | C4 | C5 | H4 | 180.0° | 180.0° |
| C10 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C10 | C11 | C12 | 58.3° | 153.6° |
| C5 | C4 | C10 | C11 | 179.5° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H4 | C4 | C10 | C11 | 0.5° | 0.0° |
| O6 | C7 | H7 | H7A | 120.0° | 120.0° |
| O6 | C7 | H7 | H7B | 120.0° | 120.0° |
| O6 | C7 | H7A | H7B | 120.0° | 120.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 178.3° | 173.4° |
| C20 | C15 | C16 | C17 | 0.5° | 0.2° |
| C20 | C15 | C16 | H16 | 179.5° | 179.8° |
| C15 | C20 | C19 | C18 | 0.0° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.5° |
| C16 | C15 | C20 | H20 | 179.6° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.1° |
| H16 | C16 | C17 | C18 | 179.9° | 180.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.3° |
| C17 | C18 | C19 | H19 | 179.6° | 180.0° |
| H17 | C17 | C18 | C19 | 179.7° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
