NZO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.23Å | |
| N3 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | O3 | sing | 1.35Å | 1.47Å | |
| C14 | O3 | sing | 1.45Å | 1.43Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.38Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N2 | C12 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.48Å | 1.51Å | |
| C5 | C4 | sing | 1.47Å | 1.49Å | |
| C5 | O1 | doub | 1.22Å | 1.20Å | |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.75Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.34Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | N3 | 120.9° | 120.0° |
| O2 | C13 | O3 | 119.9° | 120.0° |
| N3 | C13 | O3 | 119.3° | 120.0° |
| C13 | N3 | C12 | 123.4° | 120.0° |
| C13 | N3 | HN3 | 118.3° | 120.0° |
| C13 | O3 | C14 | 123.1° | 117.0° |
| O3 | C14 | H14 | 109.5° | 109.4° |
| O3 | C14 | H14A | 109.5° | 109.5° |
| O3 | C14 | H14B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| C12 | N3 | HN3 | 118.3° | 120.0° |
| N3 | C12 | N2 | 121.0° | 125.0° |
| N3 | C12 | N1 | 125.4° | 125.0° |
| N2 | C12 | N1 | 113.6° | 109.9° |
| C12 | N2 | C9 | 104.4° | 109.7° |
| C12 | N1 | C8 | 105.2° | 107.2° |
| C12 | N1 | HN1 | 127.4° | 126.4° |
| N1 | C8 | C9 | 107.3° | 106.1° |
| N1 | C8 | C7 | 132.7° | 133.9° |
| C8 | N1 | HN1 | 127.4° | 126.4° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C8 | C9 | N2 | 109.5° | 107.0° |
| C8 | C9 | C10 | 119.8° | 119.8° |
| C8 | C7 | C6 | 119.8° | 119.6° |
| C8 | C7 | H7 | 120.1° | 120.2° |
| C6 | C7 | H7 | 120.1° | 120.2° |
| C7 | C6 | C11 | 119.2° | 120.1° |
| C7 | C6 | C5 | 121.7° | 120.0° |
| N2 | C9 | C10 | 130.7° | 133.2° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C6 | 121.2° | 120.5° |
| C10 | C11 | H11 | 119.4° | 119.8° |
| C6 | C11 | H11 | 119.4° | 119.8° |
| C11 | C6 | C5 | 119.2° | 119.9° |
| C6 | C5 | C4 | 124.9° | 120.0° |
| C6 | C5 | O1 | 118.5° | 120.1° |
| C4 | C5 | O1 | 116.6° | 120.0° |
| C5 | C4 | C3 | 130.9° | 125.5° |
| C5 | C4 | S | 115.4° | 125.5° |
| C3 | C4 | S | 113.7° | 109.1° |
| C4 | C3 | C2 | 110.9° | 113.2° |
| C4 | C3 | H3 | 124.5° | 123.4° |
| C4 | S | C1 | 89.1° | 91.5° |
| C2 | C3 | H3 | 124.5° | 123.4° |
| C3 | C2 | C1 | 114.5° | 115.2° |
| C3 | C2 | H2 | 122.7° | 122.4° |
| C1 | C2 | H2 | 122.7° | 122.4° |
| C2 | C1 | S | 111.7° | 111.0° |
| C2 | C1 | H1 | 124.1° | 124.5° |
| S | C1 | H1 | 124.1° | 124.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | N3 | O3 | 179.9° | 179.6° |
| O2 | C13 | O3 | C14 | 34.5° | 0.1° |
| O2 | C13 | N3 | C12 | 72.8° | 0.1° |
| O2 | C13 | N3 | HN3 | 107.3° | 180.0° |
| N3 | C13 | O3 | C14 | 145.6° | 179.7° |
| C13 | N3 | C12 | HN3 | 180.0° | 179.9° |
| C13 | N3 | C12 | N2 | 170.9° | 179.7° |
| C13 | N3 | C12 | N1 | 9.6° | 0.0° |
| C13 | O3 | C14 | H14 | 128.7° | 180.0° |
| C13 | O3 | C14 | H14A | 111.3° | 59.9° |
| C13 | O3 | C14 | H14B | 8.7° | 60.1° |
| O3 | C13 | N3 | C12 | 107.2° | 179.7° |
| O3 | C13 | N3 | HN3 | 72.8° | 0.4° |
| O3 | C14 | H14 | H14A | 120.0° | 120.0° |
| O3 | C14 | H14 | H14B | 120.0° | 119.9° |
| O3 | C14 | H14A | H14B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 119.9° | 120.0° |
| N3 | C12 | N2 | N1 | 179.5° | 179.7° |
| N3 | C12 | N1 | C8 | 179.9° | 180.0° |
| N3 | C12 | N2 | C9 | 180.0° | 179.8° |
| N3 | C12 | N1 | HN1 | 0.1° | 0.0° |
| HN3 | N3 | C12 | N2 | 9.1° | 0.2° |
| HN3 | N3 | C12 | N1 | 170.4° | 179.9° |
| N2 | C12 | N1 | C8 | 0.6° | 0.3° |
| C12 | N2 | C9 | C8 | 0.2° | 0.4° |
| C12 | N2 | C9 | C10 | 179.9° | 180.0° |
| N2 | C12 | N1 | HN1 | 179.4° | 179.8° |
| C12 | N1 | C8 | HN1 | 180.0° | 179.9° |
| C12 | N1 | C8 | C9 | 0.4° | 0.0° |
| C12 | N1 | C8 | C7 | 179.9° | 180.0° |
| N1 | C12 | N2 | C9 | 0.5° | 0.5° |
| N1 | C8 | C9 | C7 | 179.7° | 180.0° |
| N1 | C8 | C7 | C6 | 179.3° | 180.0° |
| N1 | C8 | C7 | H7 | 0.7° | 0.0° |
| N1 | C8 | C9 | N2 | 0.2° | 0.2° |
| N1 | C8 | C9 | C10 | 179.8° | 179.8° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | C9 | N2 | C10 | 179.9° | 179.5° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H10 | 179.8° | 179.5° |
| C9 | C8 | N1 | HN1 | 179.6° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | N2 | 179.9° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | C11 | 0.6° | 0.2° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C7 | C8 | N1 | HN1 | 0.1° | 0.1° |
| C7 | C6 | C11 | C10 | 0.6° | 0.5° |
| C7 | C6 | C11 | C5 | 179.3° | 179.8° |
| C7 | C6 | C11 | H11 | 179.4° | 179.9° |
| C7 | C6 | C5 | C4 | 153.1° | 26.7° |
| C7 | C6 | C5 | O1 | 26.9° | 153.2° |
| H7 | C7 | C6 | C11 | 179.4° | 179.8° |
| H7 | C7 | C6 | C5 | 0.1° | 0.0° |
| N2 | C9 | C10 | C11 | 179.8° | 180.0° |
| N2 | C9 | C10 | H10 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.7° |
| C9 | C10 | C11 | H11 | 179.8° | 179.9° |
| C10 | C11 | C6 | H11 | 180.0° | 179.4° |
| C10 | C11 | C6 | C5 | 179.9° | 179.6° |
| H10 | C10 | C11 | C6 | 179.8° | 179.3° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C11 | C6 | C5 | C4 | 27.7° | 153.5° |
| C11 | C6 | C5 | O1 | 152.4° | 26.6° |
| H11 | C11 | C6 | C5 | 0.2° | 0.2° |
| C6 | C5 | C4 | O1 | 179.9° | 179.9° |
| C6 | C5 | C4 | C3 | 30.6° | 173.5° |
| C6 | C5 | C4 | S | 150.7° | 6.3° |
| C5 | C4 | C3 | S | 178.8° | 179.8° |
| C5 | C4 | C3 | C2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H3 | 0.3° | 0.0° |
| C5 | C4 | S | C1 | 179.2° | 179.9° |
| O1 | C5 | C4 | C3 | 149.4° | 6.5° |
| O1 | C5 | C4 | S | 29.4° | 173.8° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C4 | C3 | C2 | H2 | 178.7° | 180.0° |
| C3 | C4 | S | C1 | 0.3° | 0.3° |
| S | C4 | C3 | C2 | 0.9° | 0.2° |
| S | C4 | C3 | H3 | 179.1° | 179.8° |
| C4 | S | C1 | C2 | 0.5° | 0.3° |
| C4 | S | C1 | H1 | 179.5° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | S | 1.2° | 0.2° |
| C3 | C2 | C1 | H1 | 178.8° | 180.0° |
| H3 | C3 | C2 | C1 | 178.7° | 180.0° |
| H3 | C3 | C2 | H2 | 1.3° | 0.0° |
| C2 | C1 | S | H1 | 180.0° | 179.8° |
| H2 | C2 | C1 | S | 178.8° | 179.8° |
| H2 | C2 | C1 | H1 | 1.2° | 0.0° |
