S6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | sing | 1.51Å | 1.50Å | |
| C06 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C08 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.45Å | |
| C02 | CL1 | sing | 1.74Å | 1.78Å | |
| N09 | C13 | sing | 1.36Å | 1.35Å | Aromatic |
| N09 | C10 | sing | 1.37Å | 1.32Å | Aromatic |
| C13 | N12 | doub | 1.31Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| N12 | C11 | sing | 1.34Å | 1.34Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | O1 | sing | 1.43Å | 1.42Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C06 | 122.7° | 119.9° |
| C05 | C04 | C03 | 114.5° | 119.9° |
| C04 | C05 | H2 | 107.7° | 109.5° |
| C04 | C05 | O1 | 116.5° | 109.5° |
| C04 | C05 | H3 | 107.7° | 109.5° |
| C04 | C06 | C07 | 119.6° | 120.1° |
| C06 | C04 | C03 | 122.8° | 120.1° |
| C04 | C06 | H5 | 120.2° | 119.9° |
| C06 | C07 | C08 | 119.2° | 119.9° |
| C07 | C06 | H5 | 120.2° | 119.9° |
| C06 | C07 | H6 | 120.4° | 120.0° |
| C04 | C03 | C02 | 115.3° | 120.0° |
| C04 | C03 | H1 | 122.4° | 120.0° |
| C07 | C08 | C02 | 118.0° | 119.8° |
| C07 | C08 | N09 | 116.7° | 120.0° |
| C08 | C07 | H6 | 120.4° | 120.1° |
| C03 | C02 | C08 | 125.1° | 120.0° |
| C03 | C02 | CL1 | 117.6° | 120.0° |
| C02 | C03 | H1 | 122.4° | 120.0° |
| C02 | C08 | N09 | 125.3° | 120.1° |
| C08 | C02 | CL1 | 117.3° | 120.0° |
| C08 | N09 | C13 | 124.1° | 126.5° |
| C08 | N09 | C10 | 126.3° | 126.4° |
| C13 | N09 | C10 | 109.6° | 107.1° |
| N09 | C13 | N12 | 107.1° | 108.5° |
| N09 | C13 | H9 | 126.5° | 125.7° |
| N09 | C10 | C11 | 107.6° | 106.8° |
| N09 | C10 | H7 | 126.2° | 126.6° |
| C13 | N12 | C11 | 107.6° | 109.4° |
| N12 | C13 | H9 | 126.5° | 125.7° |
| C10 | C11 | N12 | 108.2° | 108.2° |
| C11 | C10 | H7 | 126.2° | 126.6° |
| C10 | C11 | H8 | 125.9° | 125.9° |
| N12 | C11 | H8 | 125.9° | 125.9° |
| H2 | C05 | O1 | 107.7° | 109.4° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| O1 | C05 | H3 | 107.7° | 109.5° |
| C05 | O1 | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C06 | C03 | 179.5° | 180.0° |
| C05 | C04 | C06 | C07 | 179.5° | 180.0° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C05 | C04 | C03 | H1 | 0.4° | 0.0° |
| C04 | C05 | H2 | O1 | 126.3° | 120.0° |
| C04 | C05 | H2 | H3 | 116.8° | 120.1° |
| C05 | C04 | C06 | H5 | 0.5° | 0.0° |
| C04 | C05 | O1 | H3 | 121.0° | 120.0° |
| C04 | C05 | O1 | H4 | 180.0° | 180.0° |
| C04 | C06 | C07 | H5 | 180.0° | 180.0° |
| C04 | C06 | C07 | C08 | 0.9° | 0.2° |
| C06 | C04 | C03 | C02 | 0.8° | 0.0° |
| C06 | C04 | C03 | H1 | 179.2° | 180.0° |
| C06 | C04 | C05 | H2 | 111.3° | 150.0° |
| C04 | C06 | C07 | H6 | 179.1° | 180.0° |
| C06 | C04 | C05 | O1 | 9.7° | 90.0° |
| C06 | C04 | C05 | H3 | 130.7° | 30.0° |
| C07 | C06 | C04 | C03 | 1.0° | 0.0° |
| C06 | C07 | C08 | H6 | 180.0° | 179.8° |
| C06 | C07 | C08 | C02 | 0.7° | 0.5° |
| C06 | C07 | C08 | N09 | 179.7° | 180.0° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | C08 | 0.6° | 0.3° |
| C04 | C03 | C02 | CL1 | 179.1° | 180.0° |
| C03 | C04 | C05 | H2 | 68.3° | 30.0° |
| C03 | C04 | C06 | H5 | 179.0° | 180.0° |
| C03 | C04 | C05 | O1 | 170.7° | 90.0° |
| C03 | C04 | C05 | H3 | 49.7° | 150.0° |
| C07 | C08 | C02 | C03 | 0.6° | 0.5° |
| C07 | C08 | C02 | N09 | 179.5° | 179.6° |
| C07 | C08 | C02 | CL1 | 179.1° | 179.8° |
| C07 | C08 | N09 | C13 | 62.4° | 50.1° |
| C07 | C08 | N09 | C10 | 114.0° | 130.0° |
| C08 | C07 | C06 | H5 | 179.1° | 179.8° |
| C03 | C02 | C08 | CL1 | 179.7° | 179.7° |
| C03 | C02 | C08 | N09 | 179.9° | 179.9° |
| C02 | C08 | N09 | C13 | 118.1° | 129.5° |
| C02 | C08 | N09 | C10 | 65.5° | 50.4° |
| C08 | C02 | C03 | H1 | 179.4° | 179.7° |
| C02 | C08 | C07 | H6 | 179.3° | 179.8° |
| N09 | C08 | C02 | CL1 | 0.4° | 0.2° |
| C08 | N09 | C13 | C10 | 177.0° | 179.9° |
| C08 | N09 | C13 | N12 | 177.9° | 179.8° |
| C08 | N09 | C10 | C11 | 177.6° | 179.9° |
| N09 | C08 | C07 | H6 | 0.3° | 0.2° |
| C08 | N09 | C10 | H7 | 2.3° | 0.1° |
| C08 | N09 | C13 | H9 | 2.2° | 0.3° |
| CL1 | C02 | C03 | H1 | 0.9° | 0.0° |
| N09 | C13 | N12 | H9 | 180.0° | 179.6° |
| C13 | N09 | C10 | C11 | 0.7° | 0.0° |
| N09 | C13 | N12 | C11 | 0.7° | 0.5° |
| C13 | N09 | C10 | H7 | 179.2° | 179.7° |
| C10 | N09 | C13 | N12 | 0.9° | 0.3° |
| N09 | C10 | C11 | H7 | 180.0° | 179.8° |
| N09 | C10 | C11 | N12 | 0.3° | 0.2° |
| N09 | C10 | C11 | H8 | 179.7° | 179.8° |
| C10 | N09 | C13 | H9 | 179.1° | 179.9° |
| C13 | N12 | C11 | C10 | 0.2° | 0.5° |
| C13 | N12 | C11 | H8 | 179.7° | 179.6° |
| C10 | C11 | N12 | H8 | 180.0° | 180.0° |
| N12 | C11 | C10 | H7 | 179.7° | 180.0° |
| C11 | N12 | C13 | H9 | 179.4° | 180.0° |
| H2 | C05 | O1 | H3 | 118.0° | 120.0° |
| H2 | C05 | O1 | H4 | 59.0° | 60.0° |
| H5 | C06 | C07 | H6 | 0.9° | 0.0° |
| H7 | C10 | C11 | H8 | 0.3° | 0.0° |
| H3 | C05 | O1 | H4 | 59.0° | 60.0° |
