ZJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.23Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.24Å | Aromatic |
| C03 | C15 | sing | 1.51Å | 1.34Å | |
| C03 | C04 | doub | 1.40Å | 1.53Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C04 | C07 | sing | 1.48Å | 1.40Å | |
| C08 | C07 | doub | 1.37Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.37Å | 1.41Å | Aromatic |
| C07 | S11 | sing | 1.76Å | 1.83Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.25Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C12 | O14 | doub | 1.22Å | 1.19Å | |
| C12 | O13 | sing | 1.35Å | 1.19Å | |
| C10 | C12 | sing | 1.46Å | 1.99Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C05 | H6 | sing | 1.08Å | 1.08Å | |
| C06 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 120.7° | 120.3° |
| C01 | C02 | C03 | 125.4° | 120.1° |
| C02 | C01 | H4 | 119.6° | 119.8° |
| C01 | C02 | H5 | 117.3° | 119.9° |
| C01 | C06 | C05 | 115.4° | 120.1° |
| C06 | C01 | H4 | 119.6° | 119.8° |
| C01 | C06 | H7 | 122.3° | 119.9° |
| C02 | C03 | C15 | 121.5° | 120.1° |
| C02 | C03 | C04 | 117.6° | 119.8° |
| C03 | C02 | H5 | 117.3° | 119.9° |
| C06 | C05 | C04 | 136.8° | 119.8° |
| C06 | C05 | H6 | 111.6° | 120.1° |
| C05 | C06 | H7 | 122.3° | 119.9° |
| C15 | C03 | C04 | 120.8° | 120.1° |
| C03 | C15 | H1 | 109.5° | 109.4° |
| C03 | C15 | H2 | 109.5° | 109.5° |
| C03 | C15 | H3 | 109.5° | 109.5° |
| C03 | C04 | C05 | 104.0° | 119.7° |
| C03 | C04 | C07 | 121.1° | 120.1° |
| C05 | C04 | C07 | 134.9° | 120.1° |
| C04 | C05 | H6 | 111.6° | 120.1° |
| C04 | C07 | C08 | 129.6° | 125.2° |
| C04 | C07 | S11 | 119.4° | 125.1° |
| C07 | C08 | C09 | 101.9° | 114.8° |
| C08 | C07 | S11 | 111.0° | 109.7° |
| C07 | C08 | H8 | 129.1° | 122.6° |
| C08 | C09 | C10 | 129.0° | 114.7° |
| C09 | C08 | H8 | 129.1° | 122.6° |
| C08 | C09 | H9 | 115.5° | 122.6° |
| C07 | S11 | C10 | 91.5° | 91.1° |
| C09 | C10 | S11 | 106.6° | 109.7° |
| C09 | C10 | C12 | 140.0° | 125.2° |
| C10 | C09 | H9 | 115.5° | 122.7° |
| S11 | C10 | C12 | 113.4° | 125.2° |
| O14 | C12 | O13 | 157.1° | 120.0° |
| O14 | C12 | C10 | 100.7° | 120.0° |
| O13 | C12 | C10 | 102.2° | 120.0° |
| C12 | O13 | H10 | 109.5° | 114.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.5° | 109.4° |
| H2 | C15 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | H4 | 180.0° | 179.7° |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 1.0° | 0.0° |
| C01 | C02 | C03 | C15 | 179.6° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.1° |
| C02 | C01 | C06 | H7 | 179.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.4° | 0.0° |
| C01 | C06 | C05 | H7 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C06 | C01 | C02 | H5 | 179.6° | 180.0° |
| C01 | C06 | C05 | H6 | 178.9° | 180.0° |
| C02 | C03 | C15 | C04 | 179.3° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | C07 | 179.6° | 180.0° |
| C02 | C03 | C15 | H1 | 90.4° | 90.1° |
| C02 | C03 | C15 | H2 | 149.6° | 150.0° |
| C02 | C03 | C15 | H3 | 29.6° | 29.9° |
| C03 | C02 | C01 | H4 | 179.6° | 179.7° |
| C06 | C05 | C04 | C03 | 0.4° | 0.0° |
| C06 | C05 | C04 | H6 | 180.0° | 180.0° |
| C06 | C05 | C04 | C07 | 178.7° | 180.0° |
| C05 | C06 | C01 | H4 | 179.1° | 179.7° |
| C15 | C03 | C04 | C05 | 179.7° | 179.9° |
| C15 | C03 | C04 | C07 | 1.1° | 0.1° |
| C03 | C15 | H1 | H2 | 120.0° | 120.0° |
| C03 | C15 | H1 | H3 | 120.0° | 120.1° |
| C03 | C15 | H2 | H3 | 120.0° | 120.1° |
| C15 | C03 | C02 | H5 | 0.4° | 0.1° |
| C03 | C04 | C05 | C07 | 179.1° | 180.0° |
| C03 | C04 | C07 | C08 | 41.2° | 130.2° |
| C03 | C04 | C07 | S11 | 139.8° | 50.0° |
| C04 | C03 | C15 | H1 | 90.3° | 90.1° |
| C04 | C03 | C15 | H2 | 29.7° | 29.9° |
| C04 | C03 | C15 | H3 | 149.7° | 149.9° |
| C04 | C03 | C02 | H5 | 179.7° | 180.0° |
| C03 | C04 | C05 | H6 | 179.6° | 180.0° |
| C05 | C04 | C07 | C08 | 137.8° | 49.7° |
| C05 | C04 | C07 | S11 | 41.2° | 130.0° |
| C04 | C05 | C06 | H7 | 178.9° | 180.0° |
| C04 | C07 | C08 | S11 | 179.0° | 179.8° |
| C04 | C07 | C08 | C09 | 179.9° | 180.0° |
| C04 | C07 | S11 | C10 | 180.0° | 179.9° |
| C07 | C04 | C05 | H6 | 1.3° | 0.0° |
| C04 | C07 | C08 | H8 | 0.1° | 0.0° |
| C07 | C08 | C09 | H8 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.0° |
| C08 | C07 | S11 | C10 | 0.9° | 0.3° |
| C07 | C08 | C09 | H9 | 179.0° | 180.0° |
| C09 | C08 | C07 | S11 | 1.1° | 0.2° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C08 | C09 | C10 | S11 | 0.4° | 0.2° |
| C08 | C09 | C10 | C12 | 179.1° | 180.0° |
| C07 | S11 | C10 | C09 | 0.3° | 0.3° |
| C07 | S11 | C10 | C12 | 180.0° | 179.9° |
| S11 | C07 | C08 | H8 | 178.9° | 179.8° |
| C09 | C10 | S11 | C12 | 179.7° | 179.8° |
| C09 | C10 | C12 | O14 | 4.9° | 0.1° |
| C09 | C10 | C12 | O13 | 174.3° | 179.7° |
| C10 | C09 | C08 | H8 | 179.0° | 180.0° |
| S11 | C10 | C12 | O14 | 175.6° | 179.8° |
| S11 | C10 | C12 | O13 | 5.2° | 0.5° |
| S11 | C10 | C09 | H9 | 179.6° | 179.8° |
| O14 | C12 | O13 | C10 | 178.1° | 179.7° |
| O14 | C12 | O13 | H10 | 0.0° | 0.0° |
| C12 | C10 | C09 | H9 | 0.9° | 0.1° |
| C10 | C12 | O13 | H10 | 178.2° | 179.8° |
| H1 | C15 | H2 | H3 | 120.0° | 119.9° |
| H4 | C01 | C02 | H5 | 0.4° | 0.2° |
| H4 | C01 | C06 | H7 | 0.9° | 0.2° |
| H6 | C05 | C06 | H7 | 1.1° | 0.1° |
| H8 | C08 | C09 | H9 | 1.0° | 0.0° |
