JBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | S11 | sing | 1.76Å | 1.68Å | Aromatic |
| C14 | C10 | doub | 1.34Å | 1.36Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.69Å | Aromatic |
| C10 | S09 | sing | 1.76Å | 1.75Å | |
| S09 | C08 | sing | 1.81Å | 1.73Å | |
| C08 | C07 | sing | 1.51Å | 1.48Å | |
| C06 | C07 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C15 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C03 | doub | 1.40Å | 1.36Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.48Å | |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | O16 | sing | 1.35Å | 1.23Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| O16 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 114.4° | 114.9° |
| C13 | C12 | S11 | 105.5° | 109.8° |
| C12 | C13 | H1 | 122.8° | 122.5° |
| C13 | C12 | H8 | 127.2° | 125.1° |
| C13 | C14 | C10 | 117.5° | 114.7° |
| C14 | C13 | H1 | 122.8° | 122.5° |
| C13 | C14 | H9 | 121.2° | 122.6° |
| C12 | S11 | C10 | 98.8° | 91.0° |
| S11 | C12 | H8 | 127.3° | 125.1° |
| C14 | C10 | S11 | 103.8° | 109.5° |
| C14 | C10 | S09 | 123.9° | 125.3° |
| C10 | C14 | H9 | 121.3° | 122.6° |
| S11 | C10 | S09 | 132.3° | 125.2° |
| C10 | S09 | C08 | 119.2° | 103.0° |
| S09 | C08 | C07 | 97.2° | 109.4° |
| S09 | C08 | H6 | 112.4° | 109.4° |
| S09 | C08 | H7 | 112.4° | 109.4° |
| C08 | C07 | C06 | 121.8° | 119.9° |
| C08 | C07 | C15 | 119.2° | 119.9° |
| C07 | C08 | H6 | 112.4° | 109.5° |
| C07 | C08 | H7 | 112.4° | 109.5° |
| C07 | C06 | C05 | 120.6° | 120.3° |
| C06 | C07 | C15 | 119.0° | 120.1° |
| C07 | C06 | H5 | 119.7° | 119.8° |
| C06 | C05 | C04 | 120.3° | 120.1° |
| C06 | C05 | H4 | 119.9° | 119.9° |
| C05 | C06 | H5 | 119.7° | 119.8° |
| C07 | C15 | C03 | 120.1° | 119.9° |
| C07 | C15 | H2 | 120.0° | 120.0° |
| C05 | C04 | C03 | 117.7° | 119.9° |
| C05 | C04 | H3 | 121.2° | 120.0° |
| C04 | C05 | H4 | 119.9° | 120.0° |
| C15 | C03 | C04 | 122.3° | 119.7° |
| C15 | C03 | C02 | 115.3° | 120.1° |
| C03 | C15 | H2 | 120.0° | 120.1° |
| C04 | C03 | C02 | 122.4° | 120.2° |
| C03 | C04 | H3 | 121.1° | 120.1° |
| C03 | C02 | O01 | 119.6° | 120.1° |
| C03 | C02 | O16 | 119.4° | 119.9° |
| O01 | C02 | O16 | 121.0° | 120.0° |
| C02 | O16 | H10 | 109.5° | 117.0° |
| H6 | C08 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H1 | 180.0° | 179.8° |
| C13 | C12 | S11 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | C10 | 0.4° | 0.5° |
| C13 | C12 | S11 | C10 | 0.3° | 0.0° |
| C12 | C13 | C14 | H9 | 179.5° | 179.9° |
| C14 | C13 | C12 | S11 | 0.4° | 0.2° |
| C13 | C14 | C10 | H9 | 180.0° | 179.6° |
| C13 | C14 | C10 | S11 | 0.2° | 0.4° |
| C13 | C14 | C10 | S09 | 179.9° | 179.9° |
| C14 | C13 | C12 | H8 | 179.5° | 180.0° |
| C12 | S11 | C10 | C14 | 0.1° | 0.2° |
| C12 | S11 | C10 | S09 | 179.8° | 179.9° |
| S11 | C12 | C13 | H1 | 179.6° | 180.0° |
| C14 | C10 | S11 | S09 | 179.9° | 179.7° |
| C14 | C10 | S09 | C08 | 165.0° | 179.7° |
| C10 | C14 | C13 | H1 | 179.6° | 179.8° |
| S11 | C10 | S09 | C08 | 14.9° | 0.1° |
| C10 | S11 | C12 | H8 | 179.7° | 179.8° |
| S11 | C10 | C14 | H9 | 179.8° | 180.0° |
| C10 | S09 | C08 | C07 | 139.9° | 180.0° |
| C10 | S09 | C08 | H6 | 102.2° | 60.0° |
| C10 | S09 | C08 | H7 | 22.0° | 60.1° |
| S09 | C10 | C14 | H9 | 0.1° | 0.3° |
| S09 | C08 | C07 | H6 | 117.9° | 120.0° |
| S09 | C08 | C07 | H7 | 117.9° | 120.0° |
| S09 | C08 | C07 | C06 | 36.5° | 90.0° |
| S09 | C08 | C07 | C15 | 140.7° | 90.5° |
| S09 | C08 | H6 | H7 | 125.7° | 120.0° |
| C08 | C07 | C06 | C15 | 177.2° | 179.5° |
| C08 | C07 | C06 | C05 | 179.1° | 180.0° |
| C08 | C07 | C15 | C03 | 178.5° | 180.0° |
| C08 | C07 | C15 | H2 | 1.5° | 0.3° |
| C08 | C07 | C06 | H5 | 0.9° | 0.6° |
| C07 | C08 | H6 | H7 | 125.8° | 120.1° |
| C07 | C06 | C05 | H5 | 180.0° | 179.4° |
| C07 | C06 | C05 | C04 | 1.4° | 0.3° |
| C06 | C07 | C15 | C03 | 1.2° | 0.5° |
| C06 | C07 | C15 | H2 | 178.8° | 179.8° |
| C07 | C06 | C05 | H4 | 178.6° | 179.8° |
| C06 | C07 | C08 | H6 | 81.4° | 150.0° |
| C06 | C07 | C08 | H7 | 154.4° | 30.0° |
| C05 | C06 | C07 | C15 | 1.8° | 0.5° |
| C06 | C05 | C04 | H4 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H3 | 179.8° | 179.9° |
| C07 | C15 | C03 | H2 | 180.0° | 179.7° |
| C07 | C15 | C03 | C04 | 0.1° | 0.2° |
| C07 | C15 | C03 | C02 | 179.7° | 179.7° |
| C15 | C07 | C06 | H5 | 178.2° | 180.0° |
| C15 | C07 | C08 | H6 | 101.3° | 29.4° |
| C15 | C07 | C08 | H7 | 22.8° | 149.5° |
| C05 | C04 | C03 | C15 | 0.4° | 0.0° |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.9° | 179.9° |
| C04 | C05 | C06 | H5 | 178.6° | 179.7° |
| C15 | C03 | C04 | C02 | 179.7° | 179.9° |
| C15 | C03 | C02 | O01 | 41.8° | 0.1° |
| C15 | C03 | C02 | O16 | 137.7° | 180.0° |
| C15 | C03 | C04 | H3 | 179.6° | 180.0° |
| C04 | C03 | C02 | O01 | 138.5° | 180.0° |
| C04 | C03 | C02 | O16 | 42.1° | 0.1° |
| C04 | C03 | C15 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | H4 | 179.7° | 180.0° |
| C03 | C02 | O01 | O16 | 179.4° | 179.9° |
| C02 | C03 | C15 | H2 | 0.3° | 0.0° |
| C02 | C03 | C04 | H3 | 0.1° | 0.1° |
| C03 | C02 | O16 | H10 | 179.4° | 180.0° |
| O01 | C02 | O16 | H10 | 0.0° | 0.0° |
| H1 | C13 | C12 | H8 | 0.5° | 0.2° |
| H1 | C13 | C14 | H9 | 0.5° | 0.2° |
| H3 | C04 | C05 | H4 | 0.2° | 0.0° |
| H4 | C05 | C06 | H5 | 1.4° | 0.3° |
