ZJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C04 | sing | 1.48Å | 1.52Å | |
| C04 | C05 | doub | 1.36Å | 1.44Å | Aromatic |
| C04 | S03 | sing | 1.76Å | 1.58Å | Aromatic |
| C05 | C01 | sing | 1.37Å | 1.57Å | Aromatic |
| S03 | C02 | sing | 1.76Å | 1.58Å | Aromatic |
| C01 | C02 | doub | 1.37Å | 1.44Å | Aromatic |
| C02 | C14 | sing | 1.46Å | 1.52Å | |
| C14 | O16 | doub | 1.22Å | 1.25Å | |
| C14 | O15 | sing | 1.35Å | 1.27Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| O15 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.7° | 120.2° |
| C10 | C09 | C08 | 120.2° | 120.3° |
| C09 | C10 | H1 | 119.7° | 119.9° |
| C10 | C09 | H9 | 119.9° | 119.9° |
| C10 | C11 | C12 | 117.3° | 120.1° |
| C10 | C11 | C06 | 118.6° | 119.8° |
| C11 | C10 | H1 | 119.6° | 119.9° |
| C09 | C08 | C07 | 119.8° | 120.1° |
| C09 | C08 | H8 | 120.1° | 120.0° |
| C08 | C09 | H9 | 119.9° | 119.8° |
| C13 | C12 | C11 | 110.3° | 109.4° |
| C12 | C13 | H2 | 109.5° | 109.5° |
| C12 | C13 | H3 | 109.4° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.4° |
| C13 | C12 | H10 | 109.3° | 109.5° |
| C13 | C12 | H11 | 109.3° | 109.5° |
| C12 | C11 | C06 | 124.1° | 120.1° |
| C11 | C12 | H10 | 109.3° | 109.4° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C11 | C06 | C07 | 120.3° | 119.7° |
| C11 | C06 | C04 | 122.1° | 120.1° |
| C08 | C07 | C06 | 120.3° | 119.9° |
| C08 | C07 | H7 | 119.8° | 120.1° |
| C07 | C08 | H8 | 120.1° | 119.9° |
| C07 | C06 | C04 | 117.6° | 120.2° |
| C06 | C07 | H7 | 119.8° | 120.0° |
| C06 | C04 | C05 | 122.2° | 125.2° |
| C06 | C04 | S03 | 128.5° | 125.1° |
| C05 | C04 | S03 | 109.2° | 109.7° |
| C04 | C05 | C01 | 108.8° | 114.8° |
| C04 | C05 | H6 | 125.6° | 122.6° |
| C04 | S03 | C02 | 103.9° | 91.2° |
| C05 | C01 | C02 | 108.3° | 114.7° |
| C05 | C01 | H5 | 125.8° | 122.7° |
| C01 | C05 | H6 | 125.6° | 122.6° |
| S03 | C02 | C01 | 109.7° | 109.6° |
| S03 | C02 | C14 | 128.3° | 125.2° |
| C01 | C02 | C14 | 121.9° | 125.2° |
| C02 | C01 | H5 | 125.8° | 122.6° |
| C02 | C14 | O16 | 119.2° | 120.0° |
| C02 | C14 | O15 | 120.2° | 120.0° |
| O16 | C14 | O15 | 120.6° | 120.0° |
| C14 | O15 | H12 | 109.5° | 114.0° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H2 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | C08 | H9 | 180.0° | 179.9° |
| C09 | C10 | C11 | C12 | 178.9° | 179.9° |
| C09 | C10 | C11 | C06 | 0.1° | 0.0° |
| C10 | C09 | C08 | C07 | 0.7° | 0.1° |
| C10 | C09 | C08 | H8 | 179.3° | 180.0° |
| C11 | C10 | C09 | C08 | 0.8° | 0.0° |
| C10 | C11 | C12 | C13 | 72.9° | 99.6° |
| C10 | C11 | C12 | C06 | 178.9° | 180.0° |
| C10 | C11 | C06 | C07 | 0.9° | 0.0° |
| C10 | C11 | C06 | C04 | 179.7° | 180.0° |
| C11 | C10 | C09 | H9 | 179.2° | 179.9° |
| C10 | C11 | C12 | H10 | 47.2° | 20.4° |
| C10 | C11 | C12 | H11 | 166.9° | 140.4° |
| C09 | C08 | C07 | H8 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.1° |
| C08 | C09 | C10 | H1 | 179.2° | 179.8° |
| C09 | C08 | C07 | H7 | 179.7° | 180.0° |
| C13 | C12 | C11 | H10 | 120.1° | 120.0° |
| C13 | C12 | C11 | H11 | 120.1° | 120.0° |
| C13 | C12 | C11 | C06 | 108.2° | 80.4° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H4 | 120.0° | 119.9° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C13 | C12 | H10 | H11 | 119.6° | 120.1° |
| C12 | C11 | C06 | C07 | 179.8° | 179.9° |
| C12 | C11 | C06 | C04 | 1.4° | 0.1° |
| C12 | C11 | C10 | H1 | 1.1° | 0.2° |
| C11 | C12 | C13 | H2 | 180.0° | 63.7° |
| C11 | C12 | C13 | H3 | 60.0° | 56.3° |
| C11 | C12 | C13 | H4 | 60.0° | 176.3° |
| C11 | C12 | H10 | H11 | 119.7° | 120.0° |
| C11 | C06 | C07 | C08 | 1.1° | 0.0° |
| C11 | C06 | C07 | C04 | 178.9° | 180.0° |
| C11 | C06 | C04 | C05 | 44.5° | 123.7° |
| C11 | C06 | C04 | S03 | 136.5° | 56.8° |
| C06 | C11 | C10 | H1 | 180.0° | 179.8° |
| C11 | C06 | C07 | H7 | 178.9° | 180.0° |
| C06 | C11 | C12 | H10 | 131.7° | 159.6° |
| C06 | C11 | C12 | H11 | 11.9° | 39.6° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | C04 | 180.0° | 180.0° |
| C07 | C08 | C09 | H9 | 179.3° | 180.0° |
| C07 | C06 | C04 | C05 | 134.4° | 56.3° |
| C07 | C06 | C04 | S03 | 44.7° | 123.2° |
| C06 | C07 | C08 | H8 | 179.7° | 180.0° |
| C06 | C04 | C05 | S03 | 179.2° | 179.5° |
| C06 | C04 | C05 | C01 | 180.0° | 180.0° |
| C06 | C04 | S03 | C02 | 179.2° | 179.8° |
| C06 | C04 | C05 | H6 | 0.0° | 0.4° |
| C04 | C06 | C07 | H7 | 0.0° | 0.0° |
| C04 | C05 | C01 | H6 | 180.0° | 179.5° |
| C05 | C04 | S03 | C02 | 0.1° | 0.3° |
| C04 | C05 | C01 | C02 | 1.3° | 0.5° |
| C04 | C05 | C01 | H5 | 178.7° | 179.8° |
| S03 | C04 | C05 | C01 | 0.8° | 0.5° |
| C04 | S03 | C02 | C01 | 0.8° | 0.0° |
| C04 | S03 | C02 | C14 | 179.6° | 180.0° |
| S03 | C04 | C05 | H6 | 179.2° | 180.0° |
| C05 | C01 | C02 | S03 | 1.3° | 0.2° |
| C05 | C01 | C02 | H5 | 180.0° | 179.8° |
| C05 | C01 | C02 | C14 | 179.8° | 179.7° |
| S03 | C02 | C01 | C14 | 178.9° | 179.9° |
| S03 | C02 | C14 | O16 | 8.6° | 180.0° |
| S03 | C02 | C14 | O15 | 170.5° | 0.0° |
| S03 | C02 | C01 | H5 | 178.7° | 180.0° |
| C01 | C02 | C14 | O16 | 172.7° | 0.0° |
| C01 | C02 | C14 | O15 | 8.2° | 180.0° |
| C02 | C01 | C05 | H6 | 178.7° | 180.0° |
| C02 | C14 | O16 | O15 | 179.1° | 180.0° |
| C14 | C02 | C01 | H5 | 0.2° | 0.0° |
| C02 | C14 | O15 | H12 | 179.1° | 180.0° |
| O16 | C14 | O15 | H12 | 0.0° | 0.0° |
| H1 | C10 | C09 | H9 | 0.8° | 0.3° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H2 | C13 | C12 | H10 | 59.8° | 56.2° |
| H2 | C13 | C12 | H11 | 59.9° | 176.3° |
| H3 | C13 | C12 | H10 | 60.1° | 176.2° |
| H3 | C13 | C12 | H11 | 179.8° | 63.7° |
| H4 | C13 | C12 | H10 | 179.8° | 63.8° |
| H4 | C13 | C12 | H11 | 60.1° | 56.3° |
| H5 | C01 | C05 | H6 | 1.3° | 0.2° |
| H7 | C07 | C08 | H8 | 0.3° | 0.0° |
| H8 | C08 | C09 | H9 | 0.7° | 0.1° |
