ZQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S20 | C17 | sing | 1.76Å | 1.79Å | |
| S20 | C21 | sing | 1.81Å | 1.81Å | |
| C03 | N04 | doub | 1.32Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.38Å | Aromatic |
| N11 | C10 | doub | 1.30Å | 1.33Å | Aromatic |
| N11 | C07 | sing | 1.33Å | 1.33Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.40Å | |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| N12 | C10 | sing | 1.39Å | 1.44Å | |
| N12 | C13 | sing | 1.35Å | 1.45Å | |
| C14 | C13 | sing | 1.47Å | 1.51Å | |
| C14 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S09 | sing | 1.76Å | 1.72Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.39Å | Aromatic |
| C13 | O22 | doub | 1.22Å | 1.19Å | |
| C08 | S09 | sing | 1.76Å | 1.74Å | Aromatic |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.08Å | 1.08Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | S20 | C21 | 107.7° | 103.0° |
| S20 | C17 | C16 | 118.5° | 120.0° |
| S20 | C17 | C18 | 119.2° | 119.9° |
| S20 | C21 | H3 | 109.5° | 109.5° |
| S20 | C21 | H4 | 109.5° | 109.5° |
| S20 | C21 | H5 | 109.5° | 109.5° |
| N04 | C03 | C02 | 121.0° | 120.9° |
| C03 | N04 | C05 | 122.7° | 121.6° |
| N04 | C03 | H8 | 119.5° | 119.5° |
| C03 | C02 | C01 | 118.8° | 119.4° |
| C03 | C02 | H7 | 120.6° | 120.3° |
| C02 | C03 | H8 | 119.5° | 119.6° |
| C15 | C16 | C17 | 118.6° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.0° |
| C16 | C15 | H2 | 120.2° | 120.0° |
| C15 | C16 | H11 | 120.7° | 120.0° |
| C16 | C17 | C18 | 122.3° | 120.1° |
| C17 | C16 | H11 | 120.7° | 119.9° |
| N04 | C05 | C07 | 122.2° | 119.8° |
| N04 | C05 | C06 | 117.8° | 120.5° |
| C15 | C14 | C13 | 117.5° | 120.1° |
| C15 | C14 | C19 | 121.6° | 119.8° |
| C14 | C15 | H2 | 120.2° | 120.0° |
| C17 | C18 | C19 | 118.8° | 120.0° |
| C17 | C18 | H12 | 120.6° | 120.0° |
| C02 | C01 | C06 | 117.7° | 118.5° |
| C02 | C01 | H6 | 121.2° | 120.7° |
| C01 | C02 | H7 | 120.6° | 120.3° |
| C10 | N11 | C07 | 117.8° | 117.0° |
| N11 | C10 | N12 | 127.0° | 125.3° |
| N11 | C10 | S09 | 107.3° | 109.4° |
| N11 | C07 | C05 | 121.8° | 122.3° |
| N11 | C07 | C08 | 114.8° | 115.4° |
| C07 | C05 | C06 | 119.8° | 119.7° |
| C05 | C07 | C08 | 123.2° | 122.3° |
| C05 | C06 | C01 | 122.0° | 119.1° |
| C05 | C06 | H9 | 119.0° | 120.5° |
| C10 | N12 | C13 | 123.7° | 120.0° |
| N12 | C10 | S09 | 125.0° | 125.3° |
| C10 | N12 | H1 | 118.1° | 120.0° |
| N12 | C13 | C14 | 114.8° | 120.0° |
| N12 | C13 | O22 | 124.4° | 120.0° |
| C13 | N12 | H1 | 118.2° | 120.0° |
| C13 | C14 | C19 | 120.5° | 120.1° |
| C14 | C13 | O22 | 120.6° | 120.0° |
| C14 | C19 | C18 | 118.9° | 120.0° |
| C14 | C19 | H13 | 120.5° | 120.0° |
| C19 | C18 | H12 | 120.6° | 120.0° |
| C18 | C19 | H13 | 120.6° | 120.0° |
| C06 | C01 | H6 | 121.1° | 120.8° |
| C01 | C06 | H9 | 119.0° | 120.5° |
| C10 | S09 | C08 | 94.3° | 90.0° |
| C07 | C08 | S09 | 105.6° | 108.2° |
| C07 | C08 | H10 | 127.2° | 125.9° |
| S09 | C08 | H10 | 127.2° | 125.9° |
| H3 | C21 | H4 | 109.5° | 109.5° |
| H3 | C21 | H5 | 109.4° | 109.5° |
| H4 | C21 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S20 | C17 | C16 | C15 | 179.9° | 179.8° |
| S20 | C17 | C16 | C18 | 179.8° | 179.2° |
| S20 | C17 | C18 | C19 | 179.8° | 180.0° |
| C17 | S20 | C21 | H3 | 180.0° | 60.0° |
| C17 | S20 | C21 | H4 | 60.0° | 180.0° |
| C17 | S20 | C21 | H5 | 60.0° | 60.0° |
| S20 | C17 | C16 | H11 | 0.1° | 0.3° |
| S20 | C17 | C18 | H12 | 0.2° | 0.8° |
| C21 | S20 | C17 | C16 | 163.9° | 0.8° |
| C21 | S20 | C17 | C18 | 16.2° | 180.0° |
| S20 | C21 | H3 | H4 | 120.0° | 120.0° |
| S20 | C21 | H3 | H5 | 120.0° | 120.0° |
| S20 | C21 | H4 | H5 | 120.0° | 120.0° |
| N04 | C03 | C02 | H8 | 180.0° | 180.0° |
| N04 | C03 | C02 | C01 | 1.0° | 0.0° |
| C03 | N04 | C05 | C07 | 177.4° | 179.9° |
| C03 | N04 | C05 | C06 | 3.4° | 0.0° |
| N04 | C03 | C02 | H7 | 179.0° | 180.0° |
| C02 | C03 | N04 | C05 | 1.5° | 0.0° |
| C03 | C02 | C01 | H7 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.4° | 0.0° |
| C03 | C02 | C01 | H6 | 178.5° | 179.7° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C16 | C15 | C14 | H2 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.6° |
| C16 | C15 | C14 | C13 | 177.0° | 179.8° |
| C16 | C15 | C14 | C19 | 4.5° | 0.2° |
| C17 | C16 | C15 | C14 | 2.3° | 0.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.8° |
| C17 | C16 | C15 | H2 | 177.6° | 179.7° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| N04 | C05 | C07 | N11 | 12.1° | 179.4° |
| N04 | C05 | C07 | C06 | 173.9° | 180.0° |
| N04 | C05 | C06 | C01 | 2.8° | 0.0° |
| N04 | C05 | C07 | C08 | 172.3° | 0.1° |
| C05 | N04 | C03 | H8 | 178.4° | 180.0° |
| N04 | C05 | C06 | H9 | 177.2° | 179.7° |
| C15 | C14 | C13 | N12 | 4.6° | 180.0° |
| C15 | C14 | C13 | C19 | 172.6° | 180.0° |
| C15 | C14 | C19 | C18 | 4.3° | 0.0° |
| C15 | C14 | C13 | O22 | 179.8° | 0.0° |
| C14 | C15 | C16 | H11 | 177.7° | 180.0° |
| C15 | C14 | C19 | H13 | 175.7° | 180.0° |
| C17 | C18 | C19 | C14 | 2.0° | 0.5° |
| C17 | C18 | C19 | H12 | 180.0° | 179.2° |
| C18 | C17 | C16 | H11 | 179.9° | 179.5° |
| C17 | C18 | C19 | H13 | 178.0° | 179.5° |
| C02 | C01 | C06 | C05 | 0.5° | 0.0° |
| C02 | C01 | C06 | H6 | 180.0° | 179.7° |
| C01 | C02 | C03 | H8 | 179.0° | 180.0° |
| C02 | C01 | C06 | H9 | 179.6° | 179.8° |
| C10 | N11 | C07 | C05 | 179.9° | 179.8° |
| N11 | C10 | N12 | S09 | 168.4° | 179.6° |
| N11 | C10 | N12 | C13 | 168.2° | 179.7° |
| C10 | N11 | C07 | C08 | 3.9° | 0.4° |
| N11 | C10 | S09 | C08 | 3.8° | 0.3° |
| N11 | C10 | N12 | H1 | 11.8° | 0.3° |
| N11 | C07 | C05 | C08 | 175.6° | 179.3° |
| N11 | C07 | C05 | C06 | 161.8° | 0.6° |
| C07 | N11 | C10 | N12 | 175.1° | 179.7° |
| C07 | N11 | C10 | S09 | 5.0° | 0.0° |
| N11 | C07 | C08 | S09 | 0.7° | 0.6° |
| N11 | C07 | C08 | H10 | 179.3° | 179.6° |
| C07 | C05 | C06 | C01 | 177.0° | 180.0° |
| C05 | C07 | C08 | S09 | 176.5° | 180.0° |
| C07 | C05 | C06 | H9 | 3.0° | 0.3° |
| C05 | C07 | C08 | H10 | 3.4° | 0.2° |
| C05 | C06 | C01 | H9 | 180.0° | 179.8° |
| C06 | C05 | C07 | C08 | 13.8° | 179.9° |
| C05 | C06 | C01 | H6 | 179.6° | 179.7° |
| C10 | N12 | C13 | H1 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 171.8° | 180.0° |
| C10 | N12 | C13 | O22 | 3.6° | 0.0° |
| N12 | C10 | S09 | C08 | 174.1° | 180.0° |
| N12 | C13 | C14 | O22 | 175.6° | 180.0° |
| N12 | C13 | C14 | C19 | 167.9° | 0.0° |
| C13 | N12 | C10 | S09 | 0.1° | 0.1° |
| C13 | C14 | C19 | C18 | 176.6° | 179.9° |
| C14 | C13 | N12 | H1 | 8.2° | 0.0° |
| C13 | C14 | C15 | H2 | 3.0° | 0.1° |
| C13 | C14 | C19 | H13 | 3.4° | 0.0° |
| C14 | C19 | C18 | H13 | 180.0° | 180.0° |
| C19 | C14 | C13 | O22 | 7.7° | 180.0° |
| C19 | C14 | C15 | H2 | 175.5° | 180.0° |
| C14 | C19 | C18 | H12 | 178.0° | 179.7° |
| C06 | C01 | C02 | H7 | 178.6° | 180.0° |
| C10 | S09 | C08 | C07 | 1.8° | 0.5° |
| S09 | C10 | N12 | H1 | 179.9° | 179.9° |
| C10 | S09 | C08 | H10 | 178.2° | 179.7° |
| C07 | C08 | S09 | H10 | 180.0° | 179.8° |
| O22 | C13 | N12 | H1 | 176.4° | 180.0° |
| H2 | C15 | C16 | H11 | 2.3° | 0.2° |
| H3 | C21 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | C02 | H7 | 1.5° | 0.3° |
| H6 | C01 | C06 | H9 | 0.4° | 0.1° |
| H7 | C02 | C03 | H8 | 1.0° | 0.0° |
| H12 | C18 | C19 | H13 | 2.0° | 0.3° |
