ZJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.22Å | 1.25Å | |
| O01 | C02 | sing | 1.35Å | 1.25Å | |
| C02 | C04 | sing | 1.46Å | 1.51Å | |
| C04 | S17 | sing | 1.76Å | 1.60Å | Aromatic |
| C04 | C05 | doub | 1.37Å | 1.43Å | Aromatic |
| S17 | C07 | sing | 1.75Å | 1.58Å | Aromatic |
| C05 | C06 | sing | 1.37Å | 1.57Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.46Å | Aromatic |
| C07 | C08 | sing | 1.48Å | 1.53Å | |
| C06 | C16 | sing | 1.52Å | 1.52Å | |
| C08 | C09 | doub | 1.39Å | 1.54Å | Aromatic |
| C08 | C14 | sing | 1.40Å | 1.52Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.52Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.49Å | |
| C15 | C14 | sing | 1.50Å | 1.55Å | |
| C14 | C13 | doub | 1.38Å | 1.51Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.52Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.53Å | Aromatic |
| C11 | F12 | sing | 1.35Å | 1.36Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| O01 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 119.4° | 120.0° |
| O03 | C02 | C04 | 124.0° | 120.0° |
| O01 | C02 | C04 | 116.5° | 120.0° |
| C02 | O01 | H9 | 109.5° | 114.0° |
| C02 | C04 | S17 | 133.5° | 125.2° |
| C02 | C04 | C05 | 116.3° | 125.2° |
| S17 | C04 | C05 | 110.1° | 109.7° |
| C04 | S17 | C07 | 103.5° | 91.2° |
| C04 | C05 | C06 | 108.2° | 115.4° |
| C04 | C05 | H5 | 125.9° | 122.3° |
| S17 | C07 | C06 | 108.9° | 110.3° |
| S17 | C07 | C08 | 135.3° | 128.5° |
| C05 | C06 | C07 | 109.2° | 113.4° |
| C05 | C06 | C16 | 130.9° | 126.3° |
| C06 | C05 | H5 | 125.9° | 122.3° |
| C06 | C07 | C08 | 115.5° | 121.2° |
| C07 | C06 | C16 | 119.9° | 120.3° |
| C07 | C08 | C09 | 116.3° | 122.1° |
| C07 | C08 | C14 | 123.2° | 117.2° |
| C06 | C16 | C15 | 120.9° | 109.5° |
| C06 | C16 | H7 | 106.5° | 109.5° |
| C06 | C16 | H8 | 106.5° | 109.5° |
| C09 | C08 | C14 | 120.4° | 120.7° |
| C08 | C09 | C10 | 119.0° | 119.6° |
| C08 | C09 | H6 | 120.5° | 120.2° |
| C08 | C14 | C15 | 116.9° | 120.7° |
| C08 | C14 | C13 | 120.3° | 119.1° |
| C09 | C10 | C11 | 120.5° | 119.8° |
| C09 | C10 | H1 | 119.7° | 120.0° |
| C10 | C09 | H6 | 120.5° | 120.2° |
| C16 | C15 | C14 | 111.9° | 112.6° |
| C16 | C15 | H3 | 108.9° | 108.8° |
| C16 | C15 | H4 | 108.9° | 108.8° |
| C15 | C16 | H7 | 106.6° | 108.9° |
| C15 | C16 | H8 | 106.6° | 110.1° |
| C15 | C14 | C13 | 122.8° | 120.2° |
| C14 | C15 | H3 | 108.9° | 108.8° |
| C14 | C15 | H4 | 108.9° | 108.9° |
| C14 | C13 | C11 | 119.8° | 120.1° |
| C14 | C13 | H2 | 120.1° | 120.0° |
| C10 | C11 | C13 | 120.0° | 120.6° |
| C10 | C11 | F12 | 120.9° | 119.7° |
| C11 | C10 | H1 | 119.7° | 120.1° |
| C13 | C11 | F12 | 119.1° | 119.7° |
| C11 | C13 | H2 | 120.1° | 119.9° |
| H3 | C15 | H4 | 109.5° | 108.8° |
| H7 | C16 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 177.1° | 180.0° |
| O03 | C02 | C04 | S17 | 3.9° | 180.0° |
| O03 | C02 | C04 | C05 | 175.2° | 0.0° |
| O03 | C02 | O01 | H9 | 0.0° | 0.0° |
| O01 | C02 | C04 | S17 | 179.1° | 0.0° |
| O01 | C02 | C04 | C05 | 1.8° | 180.0° |
| C02 | C04 | S17 | C05 | 179.1° | 179.9° |
| C02 | C04 | S17 | C07 | 179.6° | 179.6° |
| C02 | C04 | C05 | C06 | 179.7° | 180.0° |
| C02 | C04 | C05 | H5 | 0.2° | 0.1° |
| C04 | C02 | O01 | H9 | 177.1° | 180.0° |
| S17 | C04 | C05 | C06 | 0.4° | 0.0° |
| C04 | S17 | C07 | C06 | 1.6° | 0.6° |
| C04 | S17 | C07 | C08 | 175.4° | 178.2° |
| S17 | C04 | C05 | H5 | 179.5° | 179.9° |
| C05 | C04 | S17 | C07 | 1.3° | 0.3° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.6° | 0.4° |
| C04 | C05 | C06 | C16 | 178.0° | 179.1° |
| S17 | C07 | C06 | C05 | 1.4° | 0.7° |
| S17 | C07 | C06 | C08 | 175.2° | 178.8° |
| S17 | C07 | C06 | C16 | 177.4° | 178.9° |
| S17 | C07 | C08 | C09 | 10.0° | 16.2° |
| S17 | C07 | C08 | C14 | 174.4° | 163.0° |
| C05 | C06 | C07 | C16 | 178.8° | 179.5° |
| C05 | C06 | C07 | C08 | 176.6° | 178.2° |
| C05 | C06 | C16 | C15 | 155.8° | 146.1° |
| C05 | C06 | C16 | H7 | 34.2° | 26.8° |
| C05 | C06 | C16 | H8 | 82.6° | 93.1° |
| C06 | C07 | C08 | C09 | 163.5° | 165.2° |
| C06 | C07 | C08 | C14 | 12.1° | 15.6° |
| C07 | C06 | C16 | C15 | 25.7° | 34.4° |
| C07 | C06 | C05 | H5 | 179.4° | 179.7° |
| C07 | C06 | C16 | H7 | 147.3° | 153.7° |
| C07 | C06 | C16 | H8 | 95.9° | 86.4° |
| C08 | C07 | C06 | C16 | 2.2° | 2.3° |
| C07 | C08 | C09 | C14 | 175.8° | 179.2° |
| C07 | C08 | C09 | C10 | 176.9° | 179.0° |
| C07 | C08 | C14 | C15 | 4.4° | 1.9° |
| C07 | C08 | C14 | C13 | 175.4° | 178.6° |
| C07 | C08 | C09 | H6 | 3.0° | 1.0° |
| C06 | C16 | C15 | H7 | 121.6° | 119.7° |
| C06 | C16 | C15 | H8 | 121.6° | 120.4° |
| C06 | C16 | C15 | C14 | 40.9° | 48.6° |
| C06 | C16 | C15 | H3 | 79.5° | 72.1° |
| C06 | C16 | C15 | H4 | 161.2° | 169.4° |
| C16 | C06 | C05 | H5 | 2.0° | 0.8° |
| C06 | C16 | H7 | H8 | 114.8° | 119.9° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C09 | C08 | C14 | C15 | 179.9° | 177.4° |
| C09 | C08 | C14 | C13 | 0.1° | 2.2° |
| C08 | C09 | C10 | C11 | 1.2° | 0.4° |
| C08 | C09 | C10 | H1 | 178.8° | 179.9° |
| C14 | C08 | C09 | C10 | 1.2° | 1.9° |
| C08 | C14 | C15 | C16 | 29.3° | 34.9° |
| C08 | C14 | C15 | C13 | 179.8° | 179.6° |
| C08 | C14 | C13 | C11 | 1.3° | 1.1° |
| C08 | C14 | C13 | H2 | 178.8° | 178.9° |
| C08 | C14 | C15 | H3 | 91.0° | 85.9° |
| C08 | C14 | C15 | H4 | 149.7° | 155.6° |
| C14 | C08 | C09 | H6 | 178.8° | 178.1° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C13 | 0.0° | 0.7° |
| C09 | C10 | C11 | F12 | 179.8° | 179.4° |
| C16 | C15 | C14 | H3 | 120.3° | 120.8° |
| C16 | C15 | C14 | H4 | 120.3° | 120.7° |
| C16 | C15 | C14 | C13 | 150.5° | 145.5° |
| C16 | C15 | H3 | H4 | 118.9° | 118.4° |
| C15 | C16 | H7 | H8 | 114.9° | 120.4° |
| C15 | C14 | C13 | C11 | 178.9° | 178.5° |
| C15 | C14 | C13 | H2 | 1.1° | 1.5° |
| C14 | C15 | H3 | H4 | 118.9° | 118.6° |
| C14 | C15 | C16 | H7 | 162.4° | 168.3° |
| C14 | C15 | C16 | H8 | 80.8° | 71.7° |
| C14 | C13 | C11 | C10 | 1.2° | 0.4° |
| C14 | C13 | C11 | H2 | 180.0° | 180.0° |
| C14 | C13 | C11 | F12 | 179.0° | 179.7° |
| C13 | C14 | C15 | H3 | 89.2° | 93.7° |
| C13 | C14 | C15 | H4 | 30.2° | 24.8° |
| C10 | C11 | C13 | F12 | 179.8° | 179.9° |
| C10 | C11 | C13 | H2 | 178.8° | 179.6° |
| C11 | C10 | C09 | H6 | 178.8° | 179.6° |
| C13 | C11 | C10 | H1 | 180.0° | 179.0° |
| F12 | C11 | C10 | H1 | 0.2° | 0.9° |
| F12 | C11 | C13 | H2 | 1.0° | 0.3° |
| H1 | C10 | C09 | H6 | 1.2° | 0.1° |
| H3 | C15 | C16 | H7 | 42.1° | 47.5° |
| H3 | C15 | C16 | H8 | 158.9° | 167.5° |
| H4 | C15 | C16 | H7 | 77.2° | 70.9° |
| H4 | C15 | C16 | H8 | 39.6° | 49.0° |
