QJZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| S7 | C4 | sing | 1.76Å | 1.67Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C5 | N9 | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S7 | C8 | sing | 1.76Å | 1.67Å | Aromatic |
| C8 | N11 | sing | 1.38Å | 1.33Å | |
| C8 | N9 | doub | 1.29Å | 1.33Å | Aromatic |
| N19 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C2 | sing | 1.48Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | S20 | sing | 1.81Å | 1.79Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N11 | sing | 1.35Å | 1.34Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | N19 | sing | 1.32Å | 1.35Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | N17 | doub | 1.33Å | 1.34Å | Aromatic |
| S20 | C18 | sing | 1.76Å | 1.76Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | S7 | 132.1° | 131.1° |
| C3 | C4 | C5 | 121.2° | 120.4° |
| C4 | C3 | C2 | 119.8° | 119.9° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| S7 | C4 | C5 | 106.6° | 108.4° |
| C4 | S7 | C8 | 95.7° | 90.4° |
| C4 | C5 | C6 | 118.3° | 118.6° |
| C4 | C5 | N9 | 113.7° | 112.8° |
| C6 | C5 | N9 | 128.0° | 128.6° |
| C5 | C6 | C1 | 120.9° | 120.7° |
| C5 | C6 | H6 | 119.6° | 119.6° |
| C5 | N9 | C8 | 115.0° | 117.9° |
| C1 | C6 | H6 | 119.5° | 119.6° |
| C6 | C1 | C2 | 120.3° | 120.6° |
| C6 | C1 | H1 | 119.9° | 119.7° |
| S7 | C8 | N11 | 127.5° | 124.8° |
| S7 | C8 | N9 | 108.9° | 110.4° |
| N11 | C8 | N9 | 123.5° | 124.8° |
| C8 | N11 | C12 | 124.8° | 120.0° |
| C8 | N11 | HN11 | 117.6° | 120.0° |
| N19 | C10 | C15 | 118.5° | 119.0° |
| N19 | C10 | C2 | 119.4° | 120.5° |
| C10 | N19 | C18 | 121.2° | 120.6° |
| C15 | C10 | C2 | 122.0° | 120.5° |
| C10 | C15 | C16 | 118.7° | 118.4° |
| C10 | C15 | H15 | 120.6° | 120.8° |
| C10 | C2 | C3 | 119.9° | 120.1° |
| C10 | C2 | C1 | 120.5° | 120.1° |
| C12 | C13 | H13 | 109.5° | 109.4° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.4° | 109.5° |
| C13 | C12 | O14 | 120.3° | 120.0° |
| C13 | C12 | N11 | 114.6° | 120.0° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.4° | 109.5° |
| C16 | C15 | H15 | 120.6° | 120.8° |
| C15 | C16 | N17 | 119.9° | 119.3° |
| C15 | C16 | H16 | 120.0° | 120.4° |
| S20 | C21 | H21 | 109.5° | 109.5° |
| S20 | C21 | H21A | 109.5° | 109.4° |
| S20 | C21 | H21B | 109.5° | 109.4° |
| C21 | S20 | C18 | 108.3° | 100.0° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H21 | C21 | H21B | 109.5° | 109.5° |
| H21A | C21 | H21B | 109.5° | 109.5° |
| O14 | C12 | N11 | 125.1° | 120.0° |
| C12 | N11 | HN11 | 117.6° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.1° |
| C3 | C2 | C1 | 119.6° | 119.7° |
| C2 | C1 | H1 | 119.9° | 119.7° |
| N19 | C18 | N17 | 120.6° | 121.7° |
| N19 | C18 | S20 | 119.4° | 119.2° |
| N17 | C16 | H16 | 120.1° | 120.3° |
| C16 | N17 | C18 | 121.0° | 121.0° |
| N17 | C18 | S20 | 120.1° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | S7 | C5 | 179.6° | 179.7° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | N9 | 179.9° | 179.7° |
| C3 | C4 | S7 | C8 | 179.4° | 179.7° |
| C4 | C3 | C2 | C10 | 179.3° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.4° |
| S7 | C4 | C5 | C6 | 179.3° | 180.0° |
| S7 | C4 | C5 | N9 | 0.2° | 0.0° |
| C4 | S7 | C8 | N11 | 178.8° | 180.0° |
| C4 | S7 | C8 | N9 | 0.6° | 0.0° |
| S7 | C4 | C3 | C2 | 179.6° | 179.7° |
| S7 | C4 | C3 | H3 | 0.4° | 0.3° |
| C4 | C5 | C6 | N9 | 179.5° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.9° |
| C5 | C4 | S7 | C8 | 0.2° | 0.0° |
| C4 | C5 | N9 | C8 | 0.8° | 0.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.1° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | N9 | C8 | 178.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.4° | 0.5° |
| C5 | C6 | C1 | H1 | 179.6° | 180.0° |
| N9 | C5 | C6 | C1 | 179.9° | 180.0° |
| N9 | C5 | C6 | H6 | 0.0° | 0.1° |
| C5 | N9 | C8 | S7 | 0.9° | 0.0° |
| C5 | N9 | C8 | N11 | 179.1° | 180.0° |
| C6 | C1 | C2 | C10 | 179.5° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.5° |
| H6 | C6 | C1 | C2 | 179.6° | 179.6° |
| H6 | C6 | C1 | H1 | 0.4° | 0.1° |
| S7 | C8 | N11 | N9 | 177.9° | 180.0° |
| S7 | C8 | N11 | C12 | 4.4° | 180.0° |
| S7 | C8 | N11 | HN11 | 175.6° | 0.0° |
| C8 | N11 | C12 | C13 | 178.6° | 179.9° |
| C8 | N11 | C12 | O14 | 1.7° | 0.0° |
| C8 | N11 | C12 | HN11 | 180.0° | 180.0° |
| N9 | C8 | N11 | C12 | 173.5° | 0.0° |
| N9 | C8 | N11 | HN11 | 6.5° | 180.0° |
| N19 | C10 | C15 | C2 | 178.8° | 179.7° |
| N19 | C10 | C15 | C16 | 0.8° | 0.2° |
| N19 | C10 | C15 | H15 | 179.2° | 179.7° |
| N19 | C10 | C2 | C3 | 9.6° | 0.3° |
| N19 | C10 | C2 | C1 | 169.8° | 179.3° |
| C10 | N19 | C18 | N17 | 0.7° | 0.6° |
| C10 | N19 | C18 | S20 | 179.4° | 180.0° |
| C10 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C10 | C2 | C3 | 171.6° | 180.0° |
| C15 | C10 | C2 | C1 | 9.0° | 0.4° |
| C15 | C10 | N19 | C18 | 1.1° | 0.0° |
| C10 | C15 | C16 | N17 | 0.2° | 0.0° |
| C10 | C15 | C16 | H16 | 179.8° | 179.9° |
| C2 | C10 | C15 | C16 | 179.6° | 180.0° |
| C2 | C10 | C15 | H15 | 0.4° | 0.0° |
| C10 | C2 | C3 | C1 | 179.4° | 179.6° |
| C10 | C2 | C3 | H3 | 0.8° | 0.1° |
| C10 | C2 | C1 | H1 | 0.5° | 0.2° |
| C2 | C10 | N19 | C18 | 179.9° | 179.7° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 119.9° | 120.1° |
| C13 | C12 | O14 | N11 | 179.7° | 179.9° |
| C13 | C12 | N11 | HN11 | 1.4° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H13 | C13 | C12 | O14 | 0.0° | 90.0° |
| H13 | C13 | C12 | N11 | 179.7° | 90.0° |
| H13A | C13 | C12 | O14 | 120.0° | 29.9° |
| H13A | C13 | C12 | N11 | 60.3° | 150.0° |
| H13B | C13 | C12 | O14 | 120.0° | 150.0° |
| H13B | C13 | C12 | N11 | 59.7° | 30.0° |
| C15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 0.2° | 0.6° |
| H15 | C15 | C16 | N17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.2° | 0.0° |
| S20 | C21 | H21 | H21A | 120.0° | 120.0° |
| S20 | C21 | H21 | H21B | 120.0° | 120.0° |
| S20 | C21 | H21A | H21B | 120.0° | 119.9° |
| C21 | S20 | C18 | N19 | 6.4° | 180.0° |
| C21 | S20 | C18 | N17 | 173.5° | 0.6° |
| H21 | C21 | H21A | H21B | 120.0° | 120.1° |
| H21 | C21 | S20 | C18 | 180.0° | 60.0° |
| H21A | C21 | S20 | C18 | 60.0° | 179.9° |
| H21B | C21 | S20 | C18 | 60.0° | 60.0° |
| O14 | C12 | N11 | HN11 | 178.3° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| H3 | C3 | C2 | C1 | 179.8° | 179.6° |
| N19 | C18 | N17 | C16 | 0.0° | 0.9° |
| N19 | C18 | N17 | S20 | 180.0° | 179.3° |
| C16 | N17 | C18 | S20 | 180.0° | 179.8° |
| H16 | C16 | N17 | C18 | 179.8° | 179.4° |
