PTZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S01 | C05 | sing | 1.76Å | 1.70Å | Aromatic |
| S01 | C02 | sing | 1.76Å | 1.68Å | Aromatic |
| C02 | N03 | doub | 1.30Å | 1.34Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| N02 | HN02 | sing | 0.97Å | 1.00Å | |
| N02 | HN0A | sing | 0.97Å | 1.00Å | |
| C04 | N03 | sing | 1.33Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.34Å | 1.39Å | Aromatic |
| C04 | C11 | sing | 1.48Å | 1.49Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.52Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| C06 | H06B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | S01 | C02 | 92.1° | 90.1° |
| S01 | C05 | C04 | 109.5° | 108.3° |
| S01 | C05 | C06 | 117.3° | 125.9° |
| S01 | C02 | N03 | 113.3° | 109.5° |
| S01 | C02 | N02 | 125.5° | 125.3° |
| N03 | C02 | N02 | 121.1° | 125.3° |
| C02 | N03 | C04 | 111.8° | 116.8° |
| C02 | N02 | HN02 | 109.5° | 120.0° |
| C02 | N02 | HN0A | 109.5° | 120.0° |
| HN02 | N02 | HN0A | 109.4° | 120.0° |
| N03 | C04 | C05 | 113.3° | 115.3° |
| N03 | C04 | C11 | 121.8° | 122.3° |
| C05 | C04 | C11 | 124.8° | 122.3° |
| C04 | C05 | C06 | 133.2° | 125.8° |
| C04 | C11 | C12 | 118.2° | 120.1° |
| C04 | C11 | C16 | 120.0° | 120.1° |
| C05 | C06 | H06 | 109.5° | 109.5° |
| C05 | C06 | H06A | 109.4° | 109.5° |
| C05 | C06 | H06B | 109.5° | 109.5° |
| H06 | C06 | H06A | 109.5° | 109.4° |
| H06 | C06 | H06B | 109.4° | 109.5° |
| H06A | C06 | H06B | 109.5° | 109.5° |
| C12 | C11 | C16 | 121.9° | 119.8° |
| C11 | C12 | C13 | 119.7° | 119.9° |
| C11 | C12 | H12 | 120.2° | 120.1° |
| C11 | C16 | C15 | 117.7° | 119.9° |
| C11 | C16 | H16 | 121.1° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.1° |
| C12 | C13 | C14 | 118.3° | 120.1° |
| C12 | C13 | H13 | 120.9° | 120.0° |
| C14 | C13 | H13 | 120.8° | 119.9° |
| C13 | C14 | C15 | 121.6° | 120.3° |
| C13 | C14 | H14 | 119.2° | 119.8° |
| C15 | C14 | H14 | 119.2° | 119.9° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| C14 | C15 | H15 | 119.6° | 119.9° |
| C16 | C15 | H15 | 119.6° | 119.9° |
| C15 | C16 | H16 | 121.1° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | S01 | C02 | N03 | 0.5° | 0.0° |
| C05 | S01 | C02 | N02 | 177.6° | 180.0° |
| S01 | C05 | C04 | N03 | 0.3° | 0.1° |
| S01 | C05 | C04 | C06 | 179.0° | 180.0° |
| S01 | C05 | C04 | C11 | 176.4° | 180.0° |
| S01 | C05 | C06 | H06 | 0.0° | 5.3° |
| S01 | C05 | C06 | H06A | 120.0° | 114.6° |
| S01 | C05 | C06 | H06B | 120.0° | 125.3° |
| S01 | C02 | N03 | N02 | 177.2° | 180.0° |
| S01 | C02 | N02 | HN02 | 0.0° | 0.0° |
| S01 | C02 | N02 | HN0A | 120.0° | 180.0° |
| S01 | C02 | N03 | C04 | 0.8° | 0.0° |
| C02 | S01 | C05 | C04 | 0.1° | 0.0° |
| C02 | S01 | C05 | C06 | 179.1° | 180.0° |
| N03 | C02 | N02 | HN02 | 176.9° | 180.0° |
| N03 | C02 | N02 | HN0A | 63.2° | 0.0° |
| C02 | N03 | C04 | C05 | 0.7° | 0.0° |
| C02 | N03 | C04 | C11 | 176.1° | 180.0° |
| C02 | N02 | HN02 | HN0A | 120.0° | 180.0° |
| N02 | C02 | N03 | C04 | 178.0° | 180.0° |
| N03 | C04 | C05 | C11 | 176.8° | 180.0° |
| N03 | C04 | C05 | C06 | 179.3° | 180.0° |
| N03 | C04 | C11 | C12 | 126.7° | 138.2° |
| N03 | C04 | C11 | C16 | 52.1° | 41.5° |
| C04 | C05 | C06 | H06 | 178.9° | 174.7° |
| C04 | C05 | C06 | H06A | 61.1° | 65.4° |
| C04 | C05 | C06 | H06B | 59.0° | 54.7° |
| C05 | C04 | C11 | C12 | 49.8° | 41.8° |
| C05 | C04 | C11 | C16 | 131.4° | 138.5° |
| C11 | C04 | C05 | C06 | 2.6° | 0.0° |
| C04 | C11 | C12 | C16 | 178.8° | 179.7° |
| C04 | C11 | C12 | C13 | 179.8° | 179.9° |
| C04 | C11 | C12 | H12 | 0.2° | 0.0° |
| C04 | C11 | C16 | C15 | 179.1° | 179.7° |
| C04 | C11 | C16 | H16 | 0.9° | 0.1° |
| C05 | C06 | H06 | H06A | 120.0° | 120.0° |
| C05 | C06 | H06 | H06B | 120.0° | 120.0° |
| C05 | C06 | H06A | H06B | 120.0° | 120.0° |
| H06 | C06 | H06A | H06B | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.9° | 0.1° |
| C11 | C12 | C13 | H13 | 178.1° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.6° |
| C12 | C11 | C16 | H16 | 179.7° | 179.8° |
| C16 | C11 | C12 | C13 | 1.4° | 0.2° |
| C16 | C11 | C12 | H12 | 178.6° | 179.7° |
| C11 | C16 | C15 | C14 | 0.2° | 0.6° |
| C11 | C16 | C15 | H16 | 180.0° | 179.6° |
| C11 | C16 | C15 | H15 | 179.8° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.5° | 0.1° |
| C12 | C13 | C14 | H14 | 178.5° | 179.9° |
| H12 | C12 | C13 | C14 | 178.1° | 180.0° |
| H12 | C12 | C13 | H13 | 1.9° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | C15 | 178.5° | 180.0° |
| H13 | C13 | C14 | H14 | 1.5° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C14 | C15 | C16 | H16 | 179.8° | 179.7° |
| H14 | C14 | C15 | C16 | 179.5° | 179.7° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
