27Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | sing | 1.41Å | 1.49Å | |
| C1 | O21 | doub | 1.22Å | 1.24Å | |
| C1 | N22 | sing | 1.35Å | 1.33Å | |
| N1 | C13 | sing | 1.31Å | 1.35Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.33Å | Aromatic |
| O1 | S2 | doub | 1.42Å | 1.60Å | |
| S1 | C12 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| N2 | C13 | sing | 1.39Å | 1.34Å | |
| O2 | S2 | doub | 1.42Å | 1.63Å | |
| S2 | N4 | sing | 1.66Å | 1.56Å | |
| S2 | C18 | sing | 1.76Å | 1.60Å | |
| N3 | C14 | sing | 1.38Å | 1.37Å | |
| N3 | C15 | sing | 1.40Å | 1.37Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.51Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.46Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.47Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N4 | HN4 | sing | 0.97Å | 1.00Å | |
| N4 | HN4A | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C1 | O21 | 121.1° | 120.0° |
| C12 | C1 | N22 | 116.7° | 120.0° |
| C1 | C12 | S1 | 123.5° | 126.2° |
| C1 | C12 | C13 | 125.6° | 126.1° |
| O21 | C1 | N22 | 122.1° | 120.0° |
| C1 | N22 | HN22 | 120.0° | 120.0° |
| C1 | N22 | HN2B | 120.0° | 120.0° |
| C13 | N1 | C14 | 111.6° | 117.2° |
| N1 | C13 | N2 | 121.2° | 123.2° |
| N1 | C13 | C12 | 114.2° | 113.7° |
| N1 | C14 | S1 | 114.3° | 110.8° |
| N1 | C14 | N3 | 119.8° | 124.6° |
| O1 | S2 | O2 | 110.2° | 123.1° |
| O1 | S2 | N4 | 108.4° | 106.4° |
| O1 | S2 | C18 | 106.9° | 106.4° |
| C12 | S1 | C14 | 89.1° | 90.6° |
| S1 | C12 | C13 | 110.8° | 107.7° |
| S1 | C14 | N3 | 125.9° | 124.6° |
| N2 | C13 | C12 | 124.6° | 123.1° |
| C13 | N2 | HN2 | 109.5° | 120.0° |
| C13 | N2 | HN2A | 109.4° | 120.0° |
| O2 | S2 | N4 | 111.2° | 106.4° |
| O2 | S2 | C18 | 109.4° | 106.4° |
| N4 | S2 | C18 | 110.6° | 107.2° |
| S2 | N4 | HN4 | 109.5° | 120.0° |
| S2 | N4 | HN4A | 109.5° | 120.0° |
| S2 | C18 | C17 | 119.6° | 119.9° |
| S2 | C18 | C19 | 120.0° | 119.9° |
| C14 | N3 | C15 | 129.3° | 120.0° |
| C14 | N3 | HN3 | 115.3° | 120.0° |
| N3 | C15 | C16 | 124.7° | 120.1° |
| N3 | C15 | C20 | 117.1° | 120.0° |
| C15 | N3 | HN3 | 115.3° | 119.9° |
| C16 | C15 | C20 | 118.2° | 119.9° |
| C15 | C16 | C17 | 121.3° | 119.9° |
| C15 | C16 | H16 | 119.3° | 120.1° |
| C15 | C20 | C19 | 120.1° | 119.9° |
| C15 | C20 | H20 | 119.9° | 120.1° |
| C16 | C17 | C18 | 119.3° | 120.1° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | H17 | 120.4° | 119.9° |
| C17 | C18 | C19 | 120.4° | 120.2° |
| C18 | C17 | H17 | 120.4° | 120.0° |
| C18 | C19 | C20 | 120.7° | 120.1° |
| C18 | C19 | H19 | 119.6° | 120.0° |
| C20 | C19 | H19 | 119.6° | 119.9° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| HN2 | N2 | HN2A | 109.5° | 120.1° |
| HN4 | N4 | HN4A | 109.5° | 119.9° |
| HN22 | N22 | HN2B | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C1 | O21 | N22 | 179.5° | 179.7° |
| C1 | C12 | C13 | N1 | 180.0° | 180.0° |
| C1 | C12 | S1 | C13 | 180.0° | 180.0° |
| C1 | C12 | S1 | C14 | 180.0° | 180.0° |
| C1 | C12 | C13 | N2 | 0.2° | 0.0° |
| C12 | C1 | N22 | HN22 | 179.6° | 0.1° |
| C12 | C1 | N22 | HN2B | 0.4° | 180.0° |
| O21 | C1 | C12 | S1 | 179.5° | 179.9° |
| O21 | C1 | C12 | C13 | 0.5° | 0.0° |
| O21 | C1 | N22 | HN22 | 0.0° | 179.7° |
| O21 | C1 | N22 | HN2B | 180.0° | 0.3° |
| N22 | C1 | C12 | S1 | 0.9° | 0.3° |
| N22 | C1 | C12 | C13 | 179.1° | 179.7° |
| C1 | N22 | HN22 | HN2B | 180.0° | 179.9° |
| N1 | C13 | C12 | S1 | 0.1° | 0.0° |
| C13 | N1 | C14 | S1 | 0.1° | 0.1° |
| N1 | C13 | N2 | C12 | 179.7° | 179.9° |
| C13 | N1 | C14 | N3 | 179.5° | 180.0° |
| N1 | C13 | N2 | HN2 | 0.0° | 0.1° |
| N1 | C13 | N2 | HN2A | 120.0° | 180.0° |
| N1 | C14 | S1 | C12 | 0.0° | 0.0° |
| N1 | C14 | S1 | N3 | 179.5° | 179.9° |
| C14 | N1 | C13 | N2 | 179.8° | 180.0° |
| N1 | C14 | N3 | C15 | 155.9° | 5.8° |
| C14 | N1 | C13 | C12 | 0.1° | 0.0° |
| N1 | C14 | N3 | HN3 | 24.1° | 174.2° |
| O1 | S2 | O2 | N4 | 120.3° | 123.0° |
| O1 | S2 | O2 | C18 | 117.3° | 122.9° |
| O1 | S2 | N4 | C18 | 116.9° | 113.6° |
| O1 | S2 | C18 | C17 | 86.2° | 23.5° |
| O1 | S2 | C18 | C19 | 93.6° | 156.4° |
| O1 | S2 | N4 | HN4 | 180.0° | 6.4° |
| O1 | S2 | N4 | HN4A | 60.0° | 173.5° |
| S1 | C12 | C13 | N2 | 179.8° | 179.9° |
| C12 | S1 | C14 | N3 | 179.5° | 180.0° |
| S1 | C14 | N3 | C15 | 24.6° | 174.1° |
| C14 | S1 | C12 | C13 | 0.0° | 0.0° |
| S1 | C14 | N3 | HN3 | 155.4° | 5.9° |
| C13 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| O2 | S2 | N4 | C18 | 121.8° | 113.5° |
| O2 | S2 | C18 | C17 | 154.5° | 156.4° |
| O2 | S2 | C18 | C19 | 25.7° | 23.5° |
| O2 | S2 | N4 | HN4 | 58.7° | 126.5° |
| O2 | S2 | N4 | HN4A | 61.3° | 53.6° |
| N4 | S2 | C18 | C17 | 31.6° | 90.1° |
| N4 | S2 | C18 | C19 | 148.6° | 90.0° |
| S2 | N4 | HN4 | HN4A | 120.0° | 179.9° |
| S2 | C18 | C17 | C16 | 179.7° | 180.0° |
| S2 | C18 | C17 | C19 | 179.8° | 179.9° |
| S2 | C18 | C19 | C20 | 179.6° | 179.7° |
| C18 | S2 | N4 | HN4 | 63.1° | 120.0° |
| C18 | S2 | N4 | HN4A | 176.9° | 59.9° |
| S2 | C18 | C17 | H17 | 0.3° | 0.1° |
| S2 | C18 | C19 | H19 | 0.4° | 0.0° |
| C14 | N3 | C15 | HN3 | 180.0° | 180.0° |
| C14 | N3 | C15 | C16 | 0.8° | 149.5° |
| C14 | N3 | C15 | C20 | 179.0° | 30.8° |
| N3 | C15 | C16 | C20 | 179.8° | 179.7° |
| N3 | C15 | C16 | C17 | 179.9° | 180.0° |
| N3 | C15 | C20 | C19 | 179.8° | 179.7° |
| N3 | C15 | C16 | H16 | 0.1° | 0.1° |
| N3 | C15 | C20 | H20 | 0.2° | 0.0° |
| C12 | C13 | N2 | HN2 | 179.7° | 180.0° |
| C12 | C13 | N2 | HN2A | 60.3° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C20 | C19 | 0.0° | 0.6° |
| C16 | C15 | N3 | HN3 | 179.2° | 30.5° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C20 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C20 | C19 | C18 | 0.2° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | N3 | HN3 | 1.0° | 149.2° |
| C20 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C20 | C19 | H19 | 179.8° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| H16 | C16 | C17 | H17 | 0.1° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.0° |
