02Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C12 | sing | 1.41Å | 1.50Å | |
| C1 | O21 | doub | 1.22Å | 1.24Å | |
| C1 | N22 | sing | 1.35Å | 1.34Å | |
| N1 | C13 | sing | 1.31Å | 1.37Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.69Å | Aromatic |
| S1 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| N2 | C13 | sing | 1.39Å | 1.33Å | |
| N3 | C14 | sing | 1.38Å | 1.39Å | |
| N3 | C15 | sing | 1.40Å | 1.38Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.54Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.48Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.48Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.49Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | 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 | 121.3° | 120.0° |
| C12 | C1 | N22 | 116.3° | 120.0° |
| C1 | C12 | S1 | 122.5° | 126.1° |
| C1 | C12 | C13 | 126.8° | 126.1° |
| O21 | C1 | N22 | 122.3° | 120.0° |
| C1 | N22 | HN22 | 120.0° | 120.0° |
| C1 | N22 | HN2B | 120.0° | 120.0° |
| C13 | N1 | C14 | 111.1° | 117.3° |
| N1 | C13 | N2 | 121.5° | 123.2° |
| N1 | C13 | C12 | 114.1° | 113.7° |
| N1 | C14 | S1 | 114.0° | 110.8° |
| N1 | C14 | N3 | 120.9° | 124.6° |
| C12 | S1 | C14 | 90.2° | 90.5° |
| S1 | C12 | C13 | 110.6° | 107.7° |
| S1 | C14 | N3 | 125.1° | 124.6° |
| N2 | C13 | C12 | 124.4° | 123.1° |
| C13 | N2 | HN2 | 109.5° | 120.0° |
| C13 | N2 | HN2A | 109.5° | 120.1° |
| C14 | N3 | C15 | 130.4° | 120.0° |
| C14 | N3 | HN3 | 114.8° | 120.0° |
| N3 | C15 | C16 | 125.7° | 120.1° |
| N3 | C15 | C20 | 116.1° | 120.1° |
| C15 | N3 | HN3 | 114.8° | 120.0° |
| C16 | C15 | C20 | 118.1° | 119.9° |
| C15 | C16 | C17 | 121.4° | 119.9° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C15 | C20 | C19 | 120.0° | 119.9° |
| C15 | C20 | H20 | 120.0° | 120.1° |
| C16 | C17 | C18 | 119.0° | 120.1° |
| C17 | C16 | H16 | 119.3° | 120.0° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C17 | C18 | C19 | 120.6° | 120.1° |
| C18 | C17 | H17 | 120.4° | 119.9° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C19 | C18 | H18 | 119.7° | 119.9° |
| C18 | C19 | H19 | 119.6° | 119.9° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| HN2 | N2 | HN2A | 109.5° | 120.0° |
| HN22 | N22 | HN2B | 120.0° | 120.1° |
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 | 179.7° | 180.0° |
| C1 | C12 | S1 | C13 | 180.0° | 179.9° |
| C1 | C12 | S1 | C14 | 179.7° | 180.0° |
| C1 | C12 | C13 | N2 | 0.2° | 0.1° |
| C12 | C1 | N22 | HN22 | 179.5° | 0.0° |
| C12 | C1 | N22 | HN2B | 0.5° | 180.0° |
| O21 | C1 | C12 | S1 | 179.7° | 180.0° |
| O21 | C1 | C12 | C13 | 0.3° | 0.1° |
| O21 | C1 | N22 | HN22 | 0.0° | 179.7° |
| O21 | C1 | N22 | HN2B | 180.0° | 0.3° |
| N22 | C1 | C12 | S1 | 0.8° | 0.3° |
| N22 | C1 | C12 | C13 | 179.3° | 179.8° |
| C1 | N22 | HN22 | HN2B | 180.0° | 180.0° |
| N1 | C13 | C12 | S1 | 0.3° | 0.0° |
| C13 | N1 | C14 | S1 | 0.2° | 0.0° |
| N1 | C13 | N2 | C12 | 179.9° | 180.0° |
| C13 | N1 | C14 | N3 | 178.8° | 180.0° |
| N1 | C13 | N2 | HN2 | 0.0° | 0.0° |
| N1 | C13 | N2 | HN2A | 120.0° | 180.0° |
| N1 | C14 | S1 | C12 | 0.4° | 0.0° |
| N1 | C14 | S1 | N3 | 178.5° | 180.0° |
| C14 | N1 | C13 | N2 | 179.9° | 180.0° |
| N1 | C14 | N3 | C15 | 164.4° | 5.9° |
| C14 | N1 | C13 | C12 | 0.1° | 0.0° |
| N1 | C14 | N3 | HN3 | 15.6° | 174.1° |
| S1 | C12 | C13 | N2 | 179.8° | 180.0° |
| C12 | S1 | C14 | N3 | 178.8° | 180.0° |
| S1 | C14 | N3 | C15 | 17.2° | 174.1° |
| C14 | S1 | C12 | C13 | 0.4° | 0.0° |
| S1 | C14 | N3 | HN3 | 162.8° | 5.8° |
| C13 | N2 | HN2 | HN2A | 120.0° | 180.0° |
| C14 | N3 | C15 | HN3 | 180.0° | 179.9° |
| C14 | N3 | C15 | C16 | 1.5° | 149.5° |
| C14 | N3 | C15 | C20 | 177.6° | 30.8° |
| N3 | C15 | C16 | C20 | 179.2° | 179.7° |
| N3 | C15 | C16 | C17 | 179.2° | 180.0° |
| N3 | C15 | C20 | C19 | 179.0° | 179.7° |
| N3 | C15 | C16 | H16 | 0.8° | 0.0° |
| N3 | C15 | C20 | H20 | 1.0° | 0.0° |
| C12 | C13 | N2 | HN2 | 179.9° | 180.0° |
| C12 | C13 | N2 | HN2A | 60.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C20 | C19 | 0.3° | 0.6° |
| C16 | C15 | N3 | HN3 | 178.4° | 30.5° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C20 | H20 | 179.7° | 179.7° |
| C20 | C15 | C16 | C17 | 0.0° | 0.3° |
| C15 | C20 | C19 | C18 | 0.3° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | N3 | HN3 | 2.4° | 149.2° |
| C20 | C15 | C16 | H16 | 180.0° | 179.8° |
| C15 | C20 | C19 | H19 | 179.7° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.9° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H16 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.7° | 179.7° |
| C20 | C19 | C18 | H18 | 180.0° | 179.8° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 0.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.3° | 0.0° |
