W5J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | sing | 1.53Å | 1.58Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| O07 | C05 | doub | 1.21Å | 1.23Å | |
| C03 | N02 | sing | 1.47Å | 1.40Å | |
| C05 | O06 | sing | 1.34Å | 1.18Å | |
| N02 | C08 | sing | 1.38Å | 1.38Å | |
| C08 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.29Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.35Å | Aromatic |
| C16 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| N09 | C10 | doub | 1.32Å | 1.29Å | Aromatic |
| C14 | N13 | sing | 1.37Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.27Å | Aromatic |
| C12 | N13 | sing | 1.37Å | 1.29Å | Aromatic |
| C12 | N11 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| O06 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 115.2° | 109.5° |
| C04 | C03 | N02 | 109.8° | 109.4° |
| C04 | C03 | H031 | 109.4° | 109.5° |
| C04 | C03 | H032 | 109.4° | 109.5° |
| C03 | C04 | H042 | 108.0° | 109.5° |
| C03 | C04 | H041 | 108.0° | 109.5° |
| C04 | C05 | O07 | 128.5° | 120.0° |
| C04 | C05 | O06 | 114.3° | 120.0° |
| C05 | C04 | H042 | 108.0° | 109.5° |
| C05 | C04 | H041 | 108.0° | 109.4° |
| C01 | N02 | C03 | 121.6° | 111.0° |
| C01 | N02 | C08 | 121.2° | 111.0° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| O07 | C05 | O06 | 117.1° | 120.0° |
| C03 | N02 | C08 | 117.2° | 111.0° |
| N02 | C03 | H031 | 109.4° | 109.4° |
| N02 | C03 | H032 | 109.4° | 109.4° |
| C05 | O06 | H1 | 109.5° | 117.0° |
| N02 | C08 | C16 | 122.2° | 120.8° |
| N02 | C08 | N09 | 117.3° | 120.9° |
| C16 | C08 | N09 | 120.4° | 118.3° |
| C08 | C16 | C15 | 135.7° | 135.1° |
| C08 | C16 | C12 | 115.6° | 118.7° |
| C08 | N09 | C10 | 121.7° | 121.1° |
| C16 | C15 | C14 | 102.3° | 106.8° |
| C15 | C16 | C12 | 108.7° | 106.2° |
| C16 | C15 | H151 | 128.9° | 126.6° |
| C15 | C14 | N13 | 112.6° | 109.8° |
| C14 | C15 | H151 | 128.8° | 126.6° |
| C15 | C14 | H141 | 123.7° | 125.1° |
| C16 | C12 | N13 | 108.4° | 107.2° |
| C16 | C12 | N11 | 120.0° | 118.6° |
| N09 | C10 | N11 | 121.4° | 122.7° |
| N09 | C10 | H101 | 119.3° | 118.6° |
| C14 | N13 | C12 | 108.0° | 110.0° |
| N13 | C14 | H141 | 123.7° | 125.1° |
| C14 | N13 | H131 | 126.0° | 125.0° |
| C10 | N11 | C12 | 120.8° | 120.7° |
| N11 | C10 | H101 | 119.3° | 118.7° |
| N13 | C12 | N11 | 131.6° | 134.3° |
| C12 | N13 | H131 | 126.0° | 125.0° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H042 | 120.9° | 120.1° |
| C03 | C04 | C05 | H041 | 120.8° | 120.0° |
| C04 | C03 | N02 | C01 | 63.5° | 66.1° |
| C03 | C04 | C05 | O07 | 161.5° | 0.0° |
| C04 | C03 | N02 | H031 | 120.0° | 120.0° |
| C04 | C03 | N02 | H032 | 120.1° | 120.0° |
| C03 | C04 | C05 | O06 | 21.5° | 180.0° |
| C04 | C03 | N02 | C08 | 114.9° | 170.0° |
| C04 | C03 | H031 | H032 | 119.8° | 120.1° |
| C03 | C04 | H042 | H041 | 117.4° | 120.1° |
| C04 | C05 | O07 | O06 | 177.0° | 179.9° |
| C05 | C04 | C03 | N02 | 89.9° | 180.0° |
| C05 | C04 | C03 | H031 | 30.1° | 60.1° |
| C05 | C04 | C03 | H032 | 150.0° | 60.0° |
| C05 | C04 | H042 | H041 | 117.4° | 119.9° |
| C04 | C05 | O06 | H1 | 177.4° | 180.0° |
| C01 | N02 | C03 | C08 | 178.4° | 123.9° |
| C01 | N02 | C08 | C16 | 1.6° | 56.0° |
| C01 | N02 | C08 | N09 | 177.9° | 124.2° |
| N02 | C01 | H013 | H012 | 120.0° | 119.9° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 176.4° | 173.9° |
| C01 | N02 | C03 | H032 | 56.5° | 53.9° |
| O07 | C05 | C04 | H042 | 40.6° | 120.1° |
| O07 | C05 | C04 | H041 | 77.7° | 120.0° |
| O07 | C05 | O06 | H1 | 0.0° | 0.1° |
| C03 | N02 | C08 | C16 | 176.8° | 180.0° |
| C03 | N02 | C08 | N09 | 3.6° | 0.2° |
| C03 | N02 | C01 | H013 | 180.0° | 60.0° |
| C03 | N02 | C01 | H012 | 60.0° | 180.0° |
| C03 | N02 | C01 | H011 | 60.0° | 60.0° |
| N02 | C03 | H031 | H032 | 119.8° | 119.9° |
| N02 | C03 | C04 | H042 | 30.9° | 60.0° |
| N02 | C03 | C04 | H041 | 149.2° | 60.0° |
| O06 | C05 | C04 | H042 | 142.3° | 60.0° |
| O06 | C05 | C04 | H041 | 99.4° | 59.9° |
| N02 | C08 | C16 | N09 | 179.6° | 179.8° |
| N02 | C08 | C16 | C15 | 1.4° | 0.1° |
| N02 | C08 | C16 | C12 | 179.8° | 180.0° |
| N02 | C08 | N09 | C10 | 179.0° | 179.7° |
| C08 | N02 | C01 | H013 | 1.6° | 176.0° |
| C08 | N02 | C01 | H012 | 121.6° | 56.1° |
| C08 | N02 | C01 | H011 | 118.4° | 63.9° |
| C08 | N02 | C03 | H031 | 5.2° | 50.0° |
| C08 | N02 | C03 | H032 | 125.0° | 70.0° |
| C08 | C16 | C15 | C12 | 178.9° | 179.9° |
| C08 | C16 | C15 | C14 | 179.1° | 179.4° |
| C16 | C08 | N09 | C10 | 1.4° | 0.0° |
| C08 | C16 | C12 | N13 | 179.9° | 179.9° |
| C08 | C16 | C12 | N11 | 0.2° | 0.5° |
| C08 | C16 | C15 | H151 | 0.9° | 0.1° |
| N09 | C08 | C16 | C15 | 178.1° | 179.9° |
| N09 | C08 | C16 | C12 | 0.7° | 0.2° |
| C08 | N09 | C10 | N11 | 1.2° | 0.0° |
| C08 | N09 | C10 | H101 | 178.8° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 179.3° |
| C16 | C15 | C14 | N13 | 0.3° | 0.7° |
| C15 | C16 | C12 | N13 | 0.7° | 0.0° |
| C15 | C16 | C12 | N11 | 179.3° | 179.6° |
| C16 | C15 | C14 | H141 | 179.7° | 180.0° |
| C14 | C15 | C16 | C12 | 0.2° | 0.5° |
| C15 | C14 | N13 | H141 | 180.0° | 179.3° |
| C15 | C14 | N13 | C12 | 0.8° | 0.7° |
| C15 | C14 | N13 | H131 | 179.2° | 179.2° |
| C16 | C12 | N13 | C14 | 0.9° | 0.4° |
| C16 | C12 | N11 | C10 | 0.4° | 0.5° |
| C16 | C12 | N13 | N11 | 179.9° | 179.6° |
| C12 | C16 | C15 | H151 | 179.7° | 179.7° |
| C16 | C12 | N13 | H131 | 179.1° | 179.5° |
| N09 | C10 | N11 | H101 | 180.0° | 179.8° |
| N09 | C10 | N11 | C12 | 0.3° | 0.2° |
| C14 | N13 | C12 | H131 | 180.0° | 179.9° |
| C14 | N13 | C12 | N11 | 179.1° | 180.0° |
| N13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C10 | N11 | C12 | N13 | 179.7° | 180.0° |
| C12 | N13 | C14 | H141 | 179.2° | 180.0° |
| C12 | N11 | C10 | H101 | 179.7° | 180.0° |
| N11 | C12 | N13 | H131 | 0.9° | 0.1° |
| H151 | C15 | C14 | H141 | 0.3° | 0.7° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H031 | C03 | C04 | H042 | 151.0° | 60.0° |
| H031 | C03 | C04 | H041 | 90.7° | 180.0° |
| H032 | C03 | C04 | H042 | 89.1° | 180.0° |
| H032 | C03 | C04 | H041 | 29.2° | 60.0° |
| H141 | C14 | N13 | H131 | 0.8° | 0.1° |
