H9E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.37Å | 1.52Å | Aromatic |
| C13 | C01 | sing | 1.39Å | 1.51Å | Aromatic |
| C14 | C01 | sing | 1.51Å | 1.53Å | |
| C14 | BR | sing | 1.97Å | 1.45Å | |
| C12 | C11 | sing | 1.40Å | 1.55Å | Aromatic |
| C01 | C02 | doub | 1.36Å | 1.52Å | Aromatic |
| C11 | C03 | doub | 1.40Å | 1.46Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.56Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.55Å | Aromatic |
| C03 | C04 | sing | 1.45Å | 1.61Å | Aromatic |
| S10 | C05 | sing | 1.75Å | 1.56Å | Aromatic |
| C04 | C05 | doub | 1.32Å | 1.46Å | Aromatic |
| C05 | B06 | sing | 1.56Å | 1.67Å | |
| O07 | B06 | sing | 1.37Å | 1.67Å | |
| B06 | O08 | sing | 1.37Å | 1.67Å | |
| B06 | O09 | sing | 1.37Å | 1.67Å | |
| C02 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| O08 | H3 | sing | 0.97Å | 0.95Å | |
| O09 | H4 | sing | 0.97Å | 0.95Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| O07 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C01 | 119.6° | 120.2° |
| C13 | C12 | C11 | 120.5° | 120.2° |
| C13 | C12 | H5 | 119.7° | 119.9° |
| C12 | C13 | H6 | 120.2° | 120.0° |
| C13 | C01 | C14 | 120.2° | 119.7° |
| C13 | C01 | C02 | 119.6° | 120.6° |
| C01 | C13 | H6 | 120.2° | 119.9° |
| C01 | C14 | BR | 109.5° | 109.4° |
| C14 | C01 | C02 | 120.2° | 119.7° |
| C01 | C14 | H7 | 109.5° | 109.5° |
| C01 | C14 | H8 | 109.4° | 109.5° |
| BR | C14 | H7 | 109.5° | 109.4° |
| BR | C14 | H8 | 109.5° | 109.5° |
| C12 | C11 | C03 | 119.8° | 119.7° |
| C12 | C11 | S10 | 132.3° | 130.6° |
| C11 | C12 | H5 | 119.8° | 119.9° |
| C01 | C02 | C03 | 120.3° | 120.4° |
| C01 | C02 | H1 | 119.9° | 119.7° |
| C03 | C11 | S10 | 107.9° | 109.7° |
| C11 | C03 | C02 | 120.2° | 118.9° |
| C11 | C03 | C04 | 107.6° | 111.8° |
| C11 | S10 | C05 | 108.2° | 92.2° |
| C02 | C03 | C04 | 132.2° | 129.3° |
| C03 | C02 | H1 | 119.8° | 119.8° |
| C03 | C04 | C05 | 109.1° | 114.9° |
| C03 | C04 | H2 | 125.4° | 122.6° |
| S10 | C05 | C04 | 107.2° | 111.4° |
| S10 | C05 | B06 | 126.4° | 124.3° |
| C04 | C05 | B06 | 126.4° | 124.4° |
| C05 | C04 | H2 | 125.5° | 122.5° |
| C05 | B06 | O07 | 109.5° | 109.4° |
| C05 | B06 | O08 | 109.5° | 109.4° |
| C05 | B06 | O09 | 109.5° | 109.5° |
| O07 | B06 | O08 | 109.5° | 109.5° |
| O07 | B06 | O09 | 109.5° | 109.5° |
| B06 | O07 | H9 | 109.5° | 114.0° |
| O08 | B06 | O09 | 109.5° | 109.5° |
| B06 | O08 | H3 | 109.5° | 114.0° |
| B06 | O09 | H4 | 109.5° | 114.0° |
| H7 | C14 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C01 | H6 | 180.0° | 180.0° |
| C12 | C13 | C01 | C14 | 180.0° | 179.7° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C01 | C02 | 0.0° | 0.0° |
| C13 | C12 | C11 | C03 | 0.0° | 0.0° |
| C13 | C12 | C11 | S10 | 180.0° | 180.0° |
| C13 | C01 | C14 | C02 | 180.0° | 179.6° |
| C13 | C01 | C14 | BR | 140.8° | 90.3° |
| C01 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C01 | C02 | C03 | 0.0° | 0.1° |
| C13 | C01 | C02 | H1 | 180.0° | 179.9° |
| C01 | C13 | C12 | H5 | 179.9° | 179.9° |
| C13 | C01 | C14 | H7 | 20.8° | 29.6° |
| C13 | C01 | C14 | H8 | 99.2° | 149.7° |
| C01 | C14 | BR | H7 | 120.0° | 120.0° |
| C01 | C14 | BR | H8 | 120.0° | 120.0° |
| C14 | C01 | C02 | C03 | 180.0° | 179.7° |
| C14 | C01 | C02 | H1 | 0.0° | 0.3° |
| C14 | C01 | C13 | H6 | 0.0° | 0.3° |
| C01 | C14 | H7 | H8 | 120.0° | 120.1° |
| BR | C14 | C01 | C02 | 39.3° | 90.1° |
| BR | C14 | H7 | H8 | 120.0° | 120.0° |
| C12 | C11 | C03 | S10 | 180.0° | 179.9° |
| C12 | C11 | C03 | C02 | 0.0° | 0.0° |
| C12 | C11 | C03 | C04 | 180.0° | 180.0° |
| C12 | C11 | S10 | C05 | 180.0° | 179.9° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C01 | C02 | C03 | C11 | 0.0° | 0.0° |
| C01 | C02 | C03 | H1 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | C13 | H6 | 180.0° | 180.0° |
| C02 | C01 | C14 | H7 | 159.3° | 150.0° |
| C02 | C01 | C14 | H8 | 80.7° | 29.9° |
| C11 | C03 | C02 | C04 | 180.0° | 180.0° |
| C03 | C11 | S10 | C05 | 0.0° | 0.0° |
| C11 | C03 | C04 | C05 | 0.0° | 0.0° |
| C11 | C03 | C02 | H1 | 180.0° | 180.0° |
| C11 | C03 | C04 | H2 | 180.0° | 180.0° |
| C03 | C11 | C12 | H5 | 179.9° | 180.0° |
| S10 | C11 | C03 | C02 | 180.0° | 180.0° |
| S10 | C11 | C03 | C04 | 0.0° | 0.0° |
| C11 | S10 | C05 | C04 | 0.0° | 0.0° |
| C11 | S10 | C05 | B06 | 180.0° | 179.9° |
| S10 | C11 | C12 | H5 | 0.0° | 0.1° |
| C02 | C03 | C04 | C05 | 180.0° | 180.0° |
| C02 | C03 | C04 | H2 | 0.0° | 0.0° |
| C03 | C04 | C05 | S10 | 0.0° | 0.0° |
| C03 | C04 | C05 | H2 | 180.0° | 180.0° |
| C03 | C04 | C05 | B06 | 180.0° | 180.0° |
| C04 | C03 | C02 | H1 | 0.0° | 0.0° |
| S10 | C05 | C04 | B06 | 180.0° | 179.9° |
| S10 | C05 | B06 | O07 | 82.9° | 150.0° |
| S10 | C05 | B06 | O08 | 37.1° | 90.1° |
| S10 | C05 | B06 | O09 | 157.1° | 29.9° |
| S10 | C05 | C04 | H2 | 180.0° | 180.0° |
| C04 | C05 | B06 | O07 | 97.2° | 29.9° |
| C04 | C05 | B06 | O08 | 142.8° | 90.0° |
| C04 | C05 | B06 | O09 | 22.8° | 150.0° |
| C05 | B06 | O07 | O08 | 120.0° | 119.9° |
| C05 | B06 | O07 | O09 | 120.0° | 120.1° |
| C05 | B06 | O08 | O09 | 120.0° | 120.1° |
| B06 | C05 | C04 | H2 | 0.0° | 0.0° |
| C05 | B06 | O08 | H3 | 180.0° | 60.0° |
| C05 | B06 | O09 | H4 | 180.0° | 60.0° |
| C05 | B06 | O07 | H9 | 180.0° | 180.0° |
| O07 | B06 | O08 | O09 | 120.0° | 120.0° |
| O07 | B06 | O08 | H3 | 60.0° | 59.9° |
| O07 | B06 | O09 | H4 | 60.0° | 60.0° |
| O08 | B06 | O09 | H4 | 60.0° | 180.0° |
| O08 | B06 | O07 | H9 | 60.0° | 60.1° |
| O09 | B06 | O08 | H3 | 60.0° | 179.9° |
| O09 | B06 | O07 | H9 | 60.0° | 59.9° |
| H5 | C12 | C13 | H6 | 0.0° | 0.1° |
