ES2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C05 | doub | 1.39Å | 1.48Å | Aromatic |
| C10 | N09 | sing | 1.40Å | 1.47Å | |
| C10 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | C03 | sing | 1.38Å | 1.48Å | Aromatic |
| C02 | C11 | doub | 1.38Å | 1.45Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.44Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | O08 | doub | 1.21Å | 1.18Å | |
| C07 | N09 | sing | 1.34Å | 1.46Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| N09 | HN09 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C10 | N09 | 107.9° | 110.2° |
| C05 | C10 | C11 | 120.5° | 118.9° |
| C10 | C05 | C04 | 120.3° | 120.8° |
| C10 | C05 | C06 | 107.8° | 106.3° |
| N09 | C10 | C11 | 131.6° | 130.8° |
| C10 | N09 | C07 | 109.0° | 112.3° |
| C10 | N09 | HN09 | 125.5° | 123.8° |
| C10 | C11 | C02 | 119.1° | 120.2° |
| C10 | C11 | H11 | 120.5° | 119.9° |
| CL01 | C02 | C03 | 119.2° | 119.8° |
| CL01 | C02 | C11 | 120.4° | 119.9° |
| C03 | C02 | C11 | 120.4° | 120.3° |
| C02 | C03 | C04 | 120.1° | 119.8° |
| C02 | C03 | H03 | 119.9° | 120.1° |
| C02 | C11 | H11 | 120.4° | 119.9° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C04 | C03 | H03 | 119.9° | 120.1° |
| C03 | C04 | H04 | 120.2° | 120.0° |
| C04 | C05 | C06 | 131.9° | 132.8° |
| C05 | C04 | H04 | 120.2° | 120.1° |
| C05 | C06 | C07 | 105.1° | 104.1° |
| C05 | C06 | H06 | 111.0° | 110.5° |
| C05 | C06 | H06A | 111.0° | 110.5° |
| C06 | C07 | O08 | 119.3° | 126.5° |
| C06 | C07 | N09 | 107.4° | 107.1° |
| C07 | C06 | H06 | 111.0° | 110.5° |
| C07 | C06 | H06A | 110.9° | 110.5° |
| O08 | C07 | N09 | 124.7° | 126.4° |
| C07 | N09 | HN09 | 125.5° | 123.9° |
| H06 | C06 | H06A | 108.0° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C10 | N09 | C11 | 180.0° | 179.7° |
| C05 | C10 | C11 | C02 | 0.2° | 0.0° |
| C10 | C05 | C04 | C03 | 0.1° | 0.5° |
| C10 | C05 | C04 | C06 | 178.8° | 179.9° |
| C10 | C05 | C06 | C07 | 9.1° | 0.0° |
| C05 | C10 | N09 | C07 | 11.4° | 0.0° |
| C10 | C05 | C04 | H04 | 179.9° | 180.0° |
| C10 | C05 | C06 | H06 | 129.1° | 118.7° |
| C10 | C05 | C06 | H06A | 110.8° | 118.6° |
| C05 | C10 | N09 | HN09 | 168.6° | 180.0° |
| C05 | C10 | C11 | H11 | 179.8° | 179.9° |
| N09 | C10 | C11 | C02 | 179.9° | 179.6° |
| N09 | C10 | C05 | C04 | 180.0° | 180.0° |
| N09 | C10 | C05 | C06 | 1.0° | 0.1° |
| C10 | N09 | C07 | C06 | 17.2° | 0.0° |
| C10 | N09 | C07 | O08 | 164.3° | 179.9° |
| C10 | N09 | C07 | HN09 | 180.0° | 179.9° |
| N09 | C10 | C11 | H11 | 0.2° | 0.3° |
| C10 | C11 | C02 | CL01 | 179.3° | 180.0° |
| C10 | C11 | C02 | C03 | 0.2° | 0.1° |
| C10 | C11 | C02 | H11 | 180.0° | 179.9° |
| C11 | C10 | C05 | C04 | 0.0° | 0.3° |
| C11 | C10 | C05 | C06 | 179.0° | 179.8° |
| C11 | C10 | N09 | C07 | 168.6° | 179.7° |
| C11 | C10 | N09 | HN09 | 11.4° | 0.4° |
| CL01 | C02 | C03 | C11 | 179.5° | 180.0° |
| CL01 | C02 | C03 | C04 | 179.5° | 179.8° |
| CL01 | C02 | C03 | H03 | 0.5° | 0.0° |
| CL01 | C02 | C11 | H11 | 0.7° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.8° |
| C02 | C03 | C04 | C05 | 0.1° | 0.5° |
| C02 | C03 | C04 | H04 | 179.9° | 180.0° |
| C03 | C02 | C11 | H11 | 179.8° | 180.0° |
| C11 | C02 | C03 | C04 | 0.0° | 0.2° |
| C11 | C02 | C03 | H03 | 180.0° | 180.0° |
| C03 | C04 | C05 | H04 | 180.0° | 179.5° |
| C03 | C04 | C05 | C06 | 178.6° | 179.5° |
| C04 | C05 | C06 | C07 | 169.7° | 180.0° |
| C05 | C04 | C03 | H03 | 179.9° | 179.7° |
| C04 | C05 | C06 | H06 | 49.8° | 61.4° |
| C04 | C05 | C06 | H06A | 70.3° | 61.3° |
| C05 | C06 | C07 | H06 | 120.0° | 118.6° |
| C05 | C06 | C07 | H06A | 120.0° | 118.7° |
| C05 | C06 | C07 | O08 | 165.2° | 180.0° |
| C05 | C06 | C07 | N09 | 16.0° | 0.0° |
| C06 | C05 | C04 | H04 | 1.4° | 0.0° |
| C05 | C06 | H06 | H06A | 121.8° | 122.6° |
| C06 | C07 | O08 | N09 | 143.5° | 179.9° |
| C07 | C06 | H06 | H06A | 121.8° | 122.7° |
| C06 | C07 | N09 | HN09 | 162.8° | 179.9° |
| O08 | C07 | C06 | H06 | 74.8° | 61.4° |
| O08 | C07 | C06 | H06A | 45.2° | 61.3° |
| O08 | C07 | N09 | HN09 | 15.7° | 0.0° |
| N09 | C07 | C06 | H06 | 136.0° | 118.6° |
| N09 | C07 | C06 | H06A | 104.0° | 118.6° |
| H03 | C03 | C04 | H04 | 0.1° | 0.2° |
