PW8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C05 | doub | 1.21Å | 1.22Å | |
| C16 | N17 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.58Å | |
| C05 | N06 | sing | 1.35Å | 1.41Å | |
| N17 | C07 | sing | 1.33Å | 1.35Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | C09 | sing | 1.42Å | 1.37Å | Aromatic |
| O19 | C02 | doub | 1.21Å | 1.19Å | |
| C03 | C02 | sing | 1.51Å | 1.56Å | |
| C07 | N06 | sing | 1.40Å | 1.43Å | |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | O01 | sing | 1.34Å | 1.23Å | |
| C09 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C10 | BR1 | sing | 1.89Å | 1.96Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N06 | H061 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C05 | C04 | 117.0° | 120.0° |
| O18 | C05 | N06 | 126.6° | 120.0° |
| N17 | C16 | C15 | 123.6° | 120.1° |
| C16 | N17 | C07 | 117.2° | 122.7° |
| N17 | C16 | H161 | 118.2° | 119.9° |
| C16 | C15 | C14 | 120.9° | 121.9° |
| C16 | C15 | C09 | 119.6° | 118.8° |
| C15 | C16 | H161 | 118.2° | 119.9° |
| C04 | C05 | N06 | 116.3° | 120.0° |
| C05 | C04 | C03 | 112.6° | 109.5° |
| C05 | C04 | H041 | 108.7° | 109.5° |
| C05 | C04 | H042 | 108.7° | 109.4° |
| C05 | N06 | C07 | 120.4° | 120.0° |
| C05 | N06 | H061 | 119.8° | 120.0° |
| N17 | C07 | N06 | 121.4° | 119.2° |
| N17 | C07 | C08 | 123.2° | 121.5° |
| C04 | C03 | C02 | 106.3° | 109.5° |
| C04 | C03 | H031 | 110.2° | 109.5° |
| C04 | C03 | H032 | 110.3° | 109.4° |
| C03 | C04 | H041 | 108.7° | 109.5° |
| C03 | C04 | H042 | 108.7° | 109.5° |
| C15 | C14 | C13 | 120.0° | 119.6° |
| C14 | C15 | C09 | 119.6° | 119.3° |
| C15 | C14 | H141 | 120.0° | 120.2° |
| C14 | C13 | C12 | 120.2° | 121.1° |
| C14 | C13 | H131 | 119.9° | 119.4° |
| C13 | C14 | H141 | 120.0° | 120.2° |
| C15 | C09 | C08 | 117.4° | 118.3° |
| C15 | C09 | C10 | 120.9° | 119.5° |
| O19 | C02 | C03 | 118.2° | 120.0° |
| O19 | C02 | O01 | 123.6° | 120.0° |
| C03 | C02 | O01 | 118.3° | 120.0° |
| C02 | C03 | H031 | 110.3° | 109.5° |
| C02 | C03 | H032 | 110.3° | 109.5° |
| N06 | C07 | C08 | 115.3° | 119.3° |
| C07 | N06 | H061 | 119.8° | 120.0° |
| C07 | C08 | C09 | 119.0° | 118.6° |
| C07 | C08 | H081 | 120.5° | 120.7° |
| C13 | C12 | C10 | 120.5° | 121.0° |
| C12 | C13 | H131 | 119.9° | 119.4° |
| C13 | C12 | H121 | 119.7° | 119.5° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C08 | C09 | C10 | 121.8° | 122.2° |
| C09 | C08 | H081 | 120.5° | 120.8° |
| C09 | C10 | C12 | 119.0° | 119.5° |
| C09 | C10 | BR1 | 120.3° | 120.3° |
| C12 | C10 | BR1 | 120.7° | 120.3° |
| C10 | C12 | H121 | 119.8° | 119.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C05 | C04 | N06 | 177.8° | 180.0° |
| O18 | C05 | C04 | C03 | 70.3° | 0.0° |
| O18 | C05 | N06 | C07 | 1.2° | 5.0° |
| O18 | C05 | C04 | H041 | 169.2° | 120.0° |
| O18 | C05 | C04 | H042 | 50.1° | 120.0° |
| O18 | C05 | N06 | H061 | 178.7° | 174.9° |
| N17 | C16 | C15 | H161 | 180.0° | 179.9° |
| N17 | C16 | C15 | C14 | 179.5° | 179.9° |
| N17 | C16 | C15 | C09 | 0.7° | 0.2° |
| C16 | N17 | C07 | N06 | 179.4° | 180.0° |
| C16 | N17 | C07 | C08 | 2.2° | 0.2° |
| C15 | C16 | N17 | C07 | 1.6° | 0.0° |
| C16 | C15 | C14 | C09 | 179.8° | 179.8° |
| C16 | C15 | C14 | C13 | 180.0° | 180.0° |
| C16 | C15 | C09 | C08 | 0.3° | 0.2° |
| C16 | C15 | C09 | C10 | 180.0° | 179.8° |
| C16 | C15 | C14 | H141 | 0.0° | 0.3° |
| C05 | C04 | C03 | H041 | 120.5° | 120.0° |
| C05 | C04 | C03 | H042 | 120.5° | 120.0° |
| C05 | C04 | C03 | C02 | 170.8° | NaN° |
| C04 | C05 | N06 | C07 | 176.3° | 175.0° |
| C05 | C04 | C03 | H031 | 69.6° | 60.0° |
| C05 | C04 | C03 | H032 | 51.3° | 60.0° |
| C05 | C04 | H041 | H042 | 118.6° | 120.0° |
| C04 | C05 | N06 | H061 | 3.8° | 5.1° |
| C05 | N06 | C07 | N17 | 22.0° | 4.8° |
| N06 | C05 | C04 | C03 | 111.9° | 180.0° |
| C05 | N06 | C07 | H061 | 180.0° | 179.9° |
| C05 | N06 | C07 | C08 | 155.4° | 174.9° |
| N06 | C05 | C04 | H041 | 8.6° | 60.0° |
| N06 | C05 | C04 | H042 | 127.7° | 60.0° |
| N17 | C07 | N06 | C08 | 177.3° | 179.7° |
| N17 | C07 | C08 | C09 | 1.9° | 0.3° |
| N17 | C07 | C08 | H081 | 178.1° | 179.7° |
| C07 | N17 | C16 | H161 | 178.4° | 179.9° |
| N17 | C07 | N06 | H061 | 158.0° | 175.1° |
| C04 | C03 | C02 | O19 | 126.6° | 0.3° |
| C04 | C03 | C02 | H031 | 119.5° | 120.0° |
| C04 | C03 | C02 | H032 | 119.5° | 120.0° |
| C04 | C03 | C02 | O01 | 53.3° | 180.0° |
| C04 | C03 | H031 | H032 | 121.5° | 119.9° |
| C03 | C04 | H041 | H042 | 118.6° | 120.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C15 | C09 | C08 | 179.9° | 180.0° |
| C14 | C15 | C09 | C10 | 0.2° | 0.0° |
| C15 | C14 | C13 | H131 | 180.0° | 179.7° |
| C14 | C15 | C16 | H161 | 0.5° | 0.0° |
| C13 | C14 | C15 | C09 | 0.2° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C10 | 0.2° | 0.0° |
| C14 | C13 | C12 | H121 | 179.8° | 180.0° |
| C15 | C09 | C08 | C07 | 0.9° | 0.0° |
| C15 | C09 | C08 | C10 | 179.7° | 180.0° |
| C15 | C09 | C10 | C12 | 0.0° | 0.3° |
| C15 | C09 | C10 | BR1 | 179.8° | 180.0° |
| C09 | C15 | C14 | H141 | 179.8° | 179.9° |
| C15 | C09 | C08 | H081 | 179.2° | 180.0° |
| C09 | C15 | C16 | H161 | 179.3° | 179.9° |
| O19 | C02 | C03 | O01 | 179.8° | 179.6° |
| O19 | C02 | C03 | H031 | 7.1° | 119.7° |
| O19 | C02 | C03 | H032 | 113.9° | 120.3° |
| O19 | C02 | O01 | H1 | 0.0° | 0.3° |
| C02 | C03 | H031 | H032 | 121.5° | 120.0° |
| C02 | C03 | C04 | H041 | 50.4° | 60.0° |
| C02 | C03 | C04 | H042 | 68.7° | 60.0° |
| C03 | C02 | O01 | H1 | 179.9° | 180.0° |
| N06 | C07 | C08 | C09 | 179.2° | 180.0° |
| N06 | C07 | C08 | H081 | 0.8° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.4° | 180.0° |
| C08 | C07 | N06 | H061 | 24.6° | 5.1° |
| C13 | C12 | C10 | C09 | 0.2° | 0.2° |
| C13 | C12 | C10 | H121 | 180.0° | 180.0° |
| C13 | C12 | C10 | BR1 | 179.7° | 180.0° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| O01 | C02 | C03 | H031 | 172.8° | 60.0° |
| O01 | C02 | C03 | H032 | 66.2° | 60.1° |
| C08 | C09 | C10 | C12 | 179.7° | 179.7° |
| C08 | C09 | C10 | BR1 | 0.4° | 0.0° |
| C09 | C10 | C12 | BR1 | 179.9° | 179.7° |
| C10 | C09 | C08 | H081 | 0.6° | 0.0° |
| C09 | C10 | C12 | H121 | 179.8° | 179.7° |
| C10 | C12 | C13 | H131 | 179.8° | 180.0° |
| BR1 | C10 | C12 | H121 | 0.3° | 0.0° |
| H031 | C03 | C04 | H041 | 169.9° | 180.0° |
| H031 | C03 | C04 | H042 | 50.8° | 60.0° |
| H032 | C03 | C04 | H041 | 69.1° | 60.1° |
| H032 | C03 | C04 | H042 | 171.8° | 179.9° |
| H131 | C13 | C14 | H141 | 0.0° | 0.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.0° |
