ZJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.52Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.51Å | Aromatic |
| C01 | C16 | sing | 1.38Å | 1.51Å | Aromatic |
| C07 | C08 | sing | 1.37Å | 1.59Å | Aromatic |
| C07 | C06 | doub | 1.36Å | 1.45Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C05 | doub | 1.40Å | 1.52Å | Aromatic |
| C16 | C14 | doub | 1.38Å | 1.51Å | Aromatic |
| C05 | C14 | sing | 1.40Å | 1.52Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.50Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C08 | C09 | doub | 1.37Å | 1.46Å | Aromatic |
| C06 | S13 | sing | 1.76Å | 1.56Å | Aromatic |
| C09 | S13 | sing | 1.76Å | 1.56Å | Aromatic |
| C09 | C10 | sing | 1.46Å | 1.51Å | |
| O12 | C10 | doub | 1.22Å | 1.26Å | |
| C10 | O11 | sing | 1.35Å | 1.25Å | |
| 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 | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C08 | H10 | sing | 1.08Å | 1.08Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.4° | 120.1° |
| C02 | C01 | C16 | 120.7° | 120.4° |
| C02 | C01 | H4 | 119.7° | 119.8° |
| C01 | C02 | H5 | 119.8° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.0° |
| C02 | C03 | C05 | 118.3° | 119.9° |
| C03 | C02 | H5 | 119.8° | 119.9° |
| C01 | C16 | C14 | 119.6° | 120.1° |
| C16 | C01 | H4 | 119.7° | 119.8° |
| C01 | C16 | H12 | 120.2° | 119.9° |
| C08 | C07 | C06 | 107.4° | 114.8° |
| C07 | C08 | C09 | 106.9° | 114.7° |
| C08 | C07 | H9 | 126.3° | 122.6° |
| C07 | C08 | H10 | 126.6° | 122.7° |
| C07 | C06 | C05 | 122.6° | 125.1° |
| C07 | C06 | S13 | 111.5° | 109.7° |
| C06 | C07 | H9 | 126.3° | 122.6° |
| C04 | C03 | C05 | 121.7° | 120.1° |
| C03 | C04 | H6 | 109.5° | 109.4° |
| C03 | C04 | H7 | 109.4° | 109.5° |
| C03 | C04 | H8 | 109.5° | 109.5° |
| C03 | C05 | C14 | 121.7° | 119.7° |
| C03 | C05 | C06 | 120.9° | 120.1° |
| C16 | C14 | C05 | 119.4° | 119.9° |
| C16 | C14 | C15 | 120.1° | 120.1° |
| C14 | C16 | H12 | 120.2° | 119.9° |
| C14 | C05 | C06 | 117.4° | 120.2° |
| C05 | C14 | C15 | 120.5° | 120.1° |
| C05 | C06 | S13 | 125.9° | 125.2° |
| C14 | C15 | H1 | 109.5° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.5° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C08 | C09 | S13 | 111.3° | 109.6° |
| C08 | C09 | C10 | 121.9° | 125.2° |
| C09 | C08 | H10 | 126.5° | 122.6° |
| C06 | S13 | C09 | 103.0° | 91.2° |
| S13 | C09 | C10 | 126.8° | 125.3° |
| C09 | C10 | O12 | 116.9° | 120.0° |
| C09 | C10 | O11 | 120.3° | 119.9° |
| O12 | C10 | O11 | 122.8° | 120.1° |
| C10 | O11 | H11 | 109.5° | 114.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H1 | C15 | H3 | 109.4° | 109.5° |
| H2 | C15 | H3 | 109.4° | 109.5° |
| H6 | C04 | H7 | 109.4° | 109.5° |
| H6 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H5 | 180.0° | 179.9° |
| C02 | C01 | C16 | H4 | 180.0° | 179.7° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C01 | C02 | C03 | C05 | 0.1° | 0.0° |
| C02 | C01 | C16 | C14 | 0.5° | 0.1° |
| C02 | C01 | C16 | H12 | 179.5° | 179.7° |
| C03 | C02 | C01 | C16 | 0.1° | 0.1° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C02 | C03 | C05 | C14 | 0.8° | 0.0° |
| C02 | C03 | C05 | C06 | 179.5° | 180.0° |
| C03 | C02 | C01 | H4 | 179.9° | 179.8° |
| C02 | C03 | C04 | H6 | 89.9° | 90.0° |
| C02 | C03 | C04 | H7 | 150.1° | 150.0° |
| C02 | C03 | C04 | H8 | 30.1° | 30.0° |
| C01 | C16 | C14 | H12 | 180.0° | 179.8° |
| C01 | C16 | C14 | C05 | 1.3° | 0.1° |
| C01 | C16 | C14 | C15 | 179.6° | 180.0° |
| C16 | C01 | C02 | H5 | 179.9° | 180.0° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 178.7° | 179.9° |
| C07 | C08 | C09 | H10 | 180.0° | 179.9° |
| C08 | C07 | C06 | S13 | 0.4° | 0.2° |
| C07 | C08 | C09 | S13 | 1.1° | 0.3° |
| C07 | C08 | C09 | C10 | 179.6° | 180.0° |
| C07 | C06 | C05 | C03 | 113.7° | 115.3° |
| C07 | C06 | C05 | C14 | 64.9° | 64.7° |
| C07 | C06 | C05 | S13 | 178.1° | 179.7° |
| C06 | C07 | C08 | C09 | 0.5° | 0.0° |
| C07 | C06 | S13 | C09 | 1.0° | 0.3° |
| C06 | C07 | C08 | H10 | 179.5° | 180.0° |
| C04 | C03 | C05 | C14 | 179.0° | 180.0° |
| C04 | C03 | C05 | C06 | 0.4° | 0.0° |
| C04 | C03 | C02 | H5 | 0.2° | 0.0° |
| C03 | C04 | H6 | H7 | 120.0° | 120.0° |
| C03 | C04 | H6 | H8 | 120.0° | 120.0° |
| C03 | C04 | H7 | H8 | 120.0° | 120.0° |
| C03 | C05 | C14 | C16 | 1.5° | 0.0° |
| C03 | C05 | C14 | C06 | 178.7° | 180.0° |
| C03 | C05 | C14 | C15 | 179.4° | 180.0° |
| C03 | C05 | C06 | S13 | 68.1° | 65.0° |
| C05 | C03 | C02 | H5 | 180.0° | 180.0° |
| C05 | C03 | C04 | H6 | 89.9° | 90.0° |
| C05 | C03 | C04 | H7 | 30.1° | 30.0° |
| C05 | C03 | C04 | H8 | 150.0° | 150.0° |
| C16 | C14 | C05 | C15 | 179.2° | 179.9° |
| C16 | C14 | C05 | C06 | 179.9° | 180.0° |
| C16 | C14 | C15 | H1 | 89.6° | 89.9° |
| C16 | C14 | C15 | H2 | 150.4° | 30.1° |
| C16 | C14 | C15 | H3 | 30.4° | 150.1° |
| C14 | C16 | C01 | H4 | 179.5° | 179.8° |
| C14 | C05 | C06 | S13 | 113.2° | 115.0° |
| C05 | C14 | C15 | H1 | 89.6° | 90.0° |
| C05 | C14 | C15 | H2 | 30.5° | 150.0° |
| C05 | C14 | C15 | H3 | 150.4° | 30.0° |
| C05 | C14 | C16 | H12 | 178.7° | 179.7° |
| C06 | C05 | C14 | C15 | 0.7° | 0.0° |
| C05 | C06 | S13 | C09 | 179.3° | 180.0° |
| C05 | C06 | C07 | H9 | 1.3° | 0.1° |
| C14 | C15 | H1 | H2 | 120.0° | 120.0° |
| C14 | C15 | H1 | H3 | 120.0° | 120.0° |
| C14 | C15 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | C16 | H12 | 0.5° | 0.2° |
| C08 | C09 | S13 | C06 | 1.3° | 0.3° |
| C08 | C09 | S13 | C10 | 179.3° | 179.8° |
| C08 | C09 | C10 | O12 | 9.8° | 0.3° |
| C08 | C09 | C10 | O11 | 168.6° | 180.0° |
| C09 | C08 | C07 | H9 | 179.5° | 179.9° |
| C06 | S13 | C09 | C10 | 179.4° | 179.9° |
| S13 | C06 | C07 | H9 | 179.6° | 179.8° |
| S13 | C09 | C10 | O12 | 169.4° | 180.0° |
| S13 | C09 | C10 | O11 | 12.2° | 0.2° |
| S13 | C09 | C08 | H10 | 178.9° | 179.8° |
| C09 | C10 | O12 | O11 | 178.4° | 179.8° |
| C10 | C09 | C08 | H10 | 0.4° | 0.1° |
| C09 | C10 | O11 | H11 | 178.3° | 180.0° |
| O12 | C10 | O11 | H11 | 0.0° | 0.2° |
| H1 | C15 | H2 | H3 | 119.9° | 120.0° |
| H4 | C01 | C02 | H5 | 0.1° | 0.3° |
| H4 | C01 | C16 | H12 | 0.5° | 0.0° |
| H6 | C04 | H7 | H8 | 120.0° | 120.1° |
| H9 | C07 | C08 | H10 | 0.5° | 0.0° |
