8WZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.48Å | 1.42Å | |
| C05 | O09 | sing | 1.35Å | 1.37Å | Aromatic |
| C04 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C08 | O09 | sing | 1.34Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | O11 | sing | 1.35Å | 1.37Å | Aromatic |
| N14 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| O11 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.42Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H7 | sing | 1.08Å | 1.08Å | |
| N13 | H8 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.6° | 119.7° |
| C01 | C02 | C16 | 119.1° | 119.7° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C03 | C04 | 122.1° | 120.3° |
| C03 | C02 | C16 | 120.3° | 120.5° |
| C02 | C03 | H4 | 118.9° | 119.9° |
| C03 | C04 | C05 | 123.4° | 120.2° |
| C03 | C04 | C10 | 116.0° | 119.6° |
| C04 | C03 | H4 | 118.9° | 119.8° |
| C02 | C16 | C15 | 117.9° | 120.1° |
| C02 | C16 | H10 | 121.1° | 119.9° |
| C07 | C06 | C05 | 109.2° | 106.7° |
| C06 | C07 | C08 | 107.1° | 107.0° |
| C07 | C06 | H5 | 125.4° | 126.7° |
| C06 | C07 | H6 | 126.5° | 126.4° |
| C06 | C05 | C04 | 126.7° | 125.9° |
| C06 | C05 | O09 | 105.5° | 108.1° |
| C05 | C06 | H5 | 125.4° | 126.6° |
| C07 | C08 | O09 | 107.7° | 108.7° |
| C08 | C07 | H6 | 126.4° | 126.5° |
| C07 | C08 | H7 | 126.2° | 125.6° |
| C16 | C15 | C10 | 121.4° | 119.7° |
| C16 | C15 | N14 | 131.4° | 133.6° |
| C15 | C16 | H10 | 121.0° | 120.0° |
| C04 | C05 | O09 | 127.4° | 126.0° |
| C05 | C04 | C10 | 120.5° | 120.2° |
| C05 | O09 | C08 | 110.4° | 109.4° |
| C04 | C10 | C15 | 122.0° | 119.8° |
| C04 | C10 | O11 | 128.8° | 133.8° |
| O09 | C08 | H7 | 126.2° | 125.7° |
| C10 | C15 | N14 | 107.2° | 106.6° |
| C15 | C10 | O11 | 109.1° | 106.5° |
| C15 | N14 | C12 | 108.1° | 108.7° |
| C10 | O11 | C12 | 104.3° | 108.2° |
| N14 | C12 | O11 | 111.3° | 110.0° |
| N14 | C12 | N13 | 127.6° | 125.0° |
| O11 | C12 | N13 | 121.0° | 125.0° |
| C12 | N13 | H8 | 109.5° | 120.0° |
| C12 | N13 | H9 | 109.5° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H8 | N13 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C16 | 177.7° | 179.9° |
| C01 | C02 | C03 | C04 | 177.2° | 179.9° |
| C01 | C02 | C16 | C15 | 178.4° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 2.8° | 0.0° |
| C01 | C02 | C16 | H10 | 1.5° | 0.1° |
| C02 | C03 | C04 | H4 | 180.0° | 179.9° |
| C03 | C02 | C16 | C15 | 3.9° | 0.1° |
| C02 | C03 | C04 | C05 | 178.0° | 179.8° |
| C02 | C03 | C04 | C10 | 3.0° | 0.1° |
| C03 | C02 | C01 | H1 | 88.8° | 90.1° |
| C03 | C02 | C01 | H2 | 151.2° | 29.8° |
| C03 | C02 | C01 | H3 | 31.2° | 149.9° |
| C03 | C02 | C16 | H10 | 176.1° | 180.0° |
| C04 | C03 | C02 | C16 | 5.1° | 0.0° |
| C03 | C04 | C05 | C06 | 17.3° | 49.6° |
| C03 | C04 | C05 | C10 | 174.8° | 180.0° |
| C03 | C04 | C05 | O09 | 154.8° | 130.0° |
| C03 | C04 | C10 | C15 | 0.2° | 0.3° |
| C03 | C04 | C10 | O11 | 178.5° | 180.0° |
| C02 | C16 | C15 | H10 | 180.0° | 179.9° |
| C02 | C16 | C15 | C10 | 0.8° | 0.0° |
| C02 | C16 | C15 | N14 | 179.9° | 180.0° |
| C16 | C02 | C01 | H1 | 88.9° | 90.0° |
| C16 | C02 | C01 | H2 | 31.1° | 150.1° |
| C16 | C02 | C01 | H3 | 151.1° | 30.0° |
| C16 | C02 | C03 | H4 | 174.8° | 179.9° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| C06 | C07 | C08 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 176.7° | 179.9° |
| C07 | C06 | C05 | O09 | 3.1° | 0.2° |
| C06 | C07 | C08 | O09 | 1.2° | 0.2° |
| C06 | C07 | C08 | H7 | 178.8° | 180.0° |
| C05 | C06 | C07 | C08 | 2.8° | 0.0° |
| C06 | C05 | C04 | O09 | 172.1° | 179.6° |
| C06 | C05 | C04 | C10 | 167.9° | 130.3° |
| C06 | C05 | O09 | C08 | 2.4° | 0.4° |
| C05 | C06 | C07 | H6 | 177.3° | 180.0° |
| C07 | C08 | O09 | C05 | 0.7° | 0.4° |
| C07 | C08 | O09 | H7 | 180.0° | 179.7° |
| C08 | C07 | C06 | H5 | 177.2° | 179.9° |
| C16 | C15 | C10 | C04 | 1.3° | 0.2° |
| C16 | C15 | C10 | N14 | 179.5° | 180.0° |
| C16 | C15 | C10 | O11 | 179.9° | 180.0° |
| C16 | C15 | N14 | C12 | 179.9° | 180.0° |
| C04 | C05 | O09 | C08 | 175.9° | 179.9° |
| C05 | C04 | C10 | C15 | 174.9° | 179.7° |
| C05 | C04 | C10 | O11 | 3.3° | 0.1° |
| C05 | C04 | C03 | H4 | 2.0° | 0.1° |
| C04 | C05 | C06 | H5 | 3.3° | 0.1° |
| O09 | C05 | C04 | C10 | 20.0° | 50.1° |
| O09 | C05 | C06 | H5 | 176.8° | 179.8° |
| C05 | O09 | C08 | H7 | 179.2° | 179.9° |
| C04 | C10 | C15 | O11 | 178.5° | 179.8° |
| C04 | C10 | C15 | N14 | 178.1° | 179.8° |
| C04 | C10 | O11 | C12 | 178.2° | 179.8° |
| C10 | C04 | C03 | H4 | 177.0° | 179.9° |
| O09 | C08 | C07 | H6 | 178.8° | 179.8° |
| C10 | C15 | N14 | C12 | 0.5° | 0.0° |
| C15 | C10 | O11 | C12 | 0.2° | 0.0° |
| C10 | C15 | C16 | H10 | 179.3° | 179.9° |
| N14 | C15 | C10 | O11 | 0.4° | 0.0° |
| C15 | N14 | C12 | O11 | 0.4° | 0.0° |
| C15 | N14 | C12 | N13 | 177.7° | 180.0° |
| N14 | C15 | C16 | H10 | 0.1° | 0.1° |
| C10 | O11 | C12 | N14 | 0.1° | 0.0° |
| C10 | O11 | C12 | N13 | 178.1° | 180.0° |
| N14 | C12 | O11 | N13 | 178.3° | 180.0° |
| N14 | C12 | N13 | H8 | 0.0° | 180.0° |
| N14 | C12 | N13 | H9 | 120.0° | 0.0° |
| O11 | C12 | N13 | H8 | 177.9° | 0.0° |
| O11 | C12 | N13 | H9 | 62.1° | 180.0° |
| C12 | N13 | H8 | H9 | 120.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H5 | C06 | C07 | H6 | 2.8° | 0.0° |
| H6 | C07 | C08 | H7 | 1.2° | 0.1° |
