4QW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | doub | 1.31Å | 1.33Å | Aromatic |
| C03 | N02 | sing | 1.35Å | 1.35Å | Aromatic |
| N04 | C05 | sing | 1.33Å | 1.34Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.43Å | |
| N02 | C06 | sing | 1.38Å | 1.34Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.54Å | 1.50Å | |
| C09 | C08 | sing | 1.52Å | 1.46Å | |
| C06 | C07 | sing | 1.46Å | 1.51Å | |
| C10 | N11 | sing | 1.46Å | 1.46Å | |
| C08 | C07 | doub | 1.35Å | 1.36Å | |
| C08 | C12 | sing | 1.46Å | 1.49Å | |
| N11 | C12 | doub | 1.30Å | 1.44Å | |
| C12 | C13 | sing | 1.48Å | 1.51Å | |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| N17 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C03 | N02 | 109.4° | 109.4° |
| C03 | N04 | C05 | 108.3° | 109.7° |
| N04 | C03 | H031 | 125.3° | 125.2° |
| C03 | N02 | C01 | 125.5° | 126.5° |
| C03 | N02 | C06 | 107.7° | 107.1° |
| N02 | C03 | H031 | 125.3° | 125.4° |
| N04 | C05 | C06 | 107.1° | 107.6° |
| N04 | C05 | H051 | 126.4° | 126.2° |
| C01 | N02 | C06 | 126.9° | 126.4° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.4° | 109.4° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C06 | C05 | 107.5° | 106.1° |
| N02 | C06 | C07 | 127.7° | 126.9° |
| C05 | C06 | C07 | 124.7° | 126.9° |
| C06 | C05 | H051 | 126.4° | 126.2° |
| C10 | C09 | C08 | 103.3° | 103.5° |
| C09 | C10 | N11 | 102.7° | 105.9° |
| C09 | C10 | H102 | 111.1° | 110.2° |
| C09 | C10 | H101 | 111.1° | 110.2° |
| C10 | C09 | H092 | 111.0° | 110.6° |
| C10 | C09 | H091 | 111.0° | 110.6° |
| C09 | C08 | C07 | 121.3° | 126.8° |
| C09 | C08 | C12 | 102.5° | 106.4° |
| C08 | C09 | H092 | 111.0° | 110.6° |
| C08 | C09 | H091 | 111.0° | 110.6° |
| C06 | C07 | C08 | 117.1° | 120.0° |
| C06 | C07 | H071 | 121.4° | 120.0° |
| C10 | N11 | C12 | 108.6° | 111.9° |
| N11 | C10 | H102 | 111.1° | 110.2° |
| N11 | C10 | H101 | 111.2° | 110.1° |
| C07 | C08 | C12 | 128.2° | 126.7° |
| C08 | C07 | H071 | 121.4° | 120.0° |
| C08 | C12 | N11 | 106.4° | 112.3° |
| C08 | C12 | C13 | 130.7° | 123.9° |
| N11 | C12 | C13 | 121.5° | 123.8° |
| C12 | C13 | C14 | 118.6° | 120.5° |
| C12 | C13 | C18 | 122.1° | 120.6° |
| C14 | C13 | C18 | 119.3° | 118.9° |
| C13 | C14 | C15 | 119.0° | 118.3° |
| C13 | C14 | H141 | 120.5° | 120.9° |
| C13 | C18 | N17 | 120.8° | 120.6° |
| C13 | C18 | H181 | 119.6° | 119.7° |
| C14 | C15 | C16 | 119.1° | 119.3° |
| C14 | C15 | H151 | 120.5° | 120.4° |
| C15 | C14 | H141 | 120.5° | 120.8° |
| C18 | N17 | C16 | 120.7° | 121.9° |
| N17 | C18 | H181 | 119.6° | 119.7° |
| C15 | C16 | N17 | 121.0° | 121.0° |
| C16 | C15 | H151 | 120.4° | 120.3° |
| C15 | C16 | H161 | 119.5° | 119.5° |
| N17 | C16 | H161 | 119.5° | 119.5° |
| H102 | C10 | H101 | 109.5° | 110.2° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C03 | N02 | H031 | 180.0° | 180.0° |
| N04 | C03 | N02 | C01 | 180.0° | 179.9° |
| N04 | C03 | N02 | C06 | 1.5° | 0.3° |
| C03 | N04 | C05 | C06 | 0.5° | 0.3° |
| C03 | N04 | C05 | H051 | 179.5° | 180.0° |
| N02 | C03 | N04 | C05 | 0.6° | 0.0° |
| C03 | N02 | C01 | C06 | 178.3° | 179.6° |
| C03 | N02 | C06 | C05 | 1.8° | 0.4° |
| C03 | N02 | C06 | C07 | 179.6° | 179.7° |
| C03 | N02 | C01 | H011 | 180.0° | 84.7° |
| C03 | N02 | C01 | H012 | 60.0° | 35.3° |
| C03 | N02 | C01 | H013 | 60.0° | 155.3° |
| N04 | C05 | C06 | N02 | 1.4° | 0.4° |
| N04 | C05 | C06 | H051 | 180.0° | 179.7° |
| N04 | C05 | C06 | C07 | 179.4° | 179.7° |
| C05 | N04 | C03 | H031 | 179.4° | 180.0° |
| C01 | N02 | C06 | C05 | 179.7° | 179.9° |
| C01 | N02 | C06 | C07 | 1.9° | 0.1° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | N02 | C03 | H031 | 0.0° | 0.1° |
| N02 | C06 | C05 | C07 | 177.9° | 179.9° |
| N02 | C06 | C07 | C08 | 101.1° | 174.1° |
| C06 | N02 | C01 | H011 | 1.7° | 94.9° |
| C06 | N02 | C01 | H012 | 121.8° | 145.1° |
| C06 | N02 | C01 | H013 | 118.3° | 25.1° |
| C06 | N02 | C03 | H031 | 178.5° | 179.8° |
| N02 | C06 | C05 | H051 | 178.6° | 179.9° |
| N02 | C06 | C07 | H071 | 78.9° | 6.0° |
| C05 | C06 | C07 | C08 | 76.4° | 6.1° |
| C05 | C06 | C07 | H071 | 103.6° | 173.8° |
| C10 | C09 | C08 | H092 | 119.0° | 118.5° |
| C10 | C09 | C08 | H091 | 119.0° | 118.5° |
| C09 | C10 | N11 | H102 | 118.9° | 119.1° |
| C09 | C10 | N11 | H101 | 118.9° | 119.2° |
| C10 | C09 | C08 | C07 | 169.3° | 180.0° |
| C10 | C09 | C08 | C12 | 39.6° | 0.0° |
| C09 | C10 | N11 | C12 | 20.4° | 0.0° |
| C09 | C10 | H102 | H101 | 123.1° | 121.8° |
| C10 | C09 | H092 | H091 | 122.8° | 123.0° |
| C09 | C08 | C07 | C06 | 24.6° | 5.4° |
| C08 | C09 | C10 | N11 | 37.4° | 0.0° |
| C09 | C08 | C07 | C12 | 143.0° | 179.9° |
| C09 | C08 | C12 | N11 | 27.3° | 0.0° |
| C09 | C08 | C12 | C13 | 166.1° | 180.0° |
| C08 | C09 | C10 | H102 | 156.3° | 119.1° |
| C08 | C09 | C10 | H101 | 81.5° | 119.1° |
| C09 | C08 | C07 | H071 | 155.4° | 174.6° |
| C08 | C09 | H092 | H091 | 122.9° | 123.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C12 | 118.4° | 174.6° |
| C07 | C06 | C05 | H051 | 0.7° | 0.0° |
| C10 | N11 | C12 | C08 | 3.9° | 0.0° |
| C10 | N11 | C12 | C13 | 172.0° | 180.0° |
| N11 | C10 | H102 | H101 | 123.2° | 121.7° |
| N11 | C10 | C09 | H092 | 156.4° | 118.5° |
| N11 | C10 | C09 | H091 | 81.6° | 118.5° |
| C07 | C08 | C12 | N11 | 175.5° | 180.0° |
| C07 | C08 | C12 | C13 | 17.9° | 0.1° |
| C07 | C08 | C09 | H092 | 50.3° | 61.5° |
| C07 | C08 | C09 | H091 | 71.7° | 61.5° |
| C08 | C12 | N11 | C13 | 168.1° | 180.0° |
| C08 | C12 | C13 | C14 | 157.0° | 32.9° |
| C08 | C12 | C13 | C18 | 23.7° | 146.9° |
| C12 | C08 | C07 | H071 | 61.6° | 5.5° |
| C12 | C08 | C09 | H092 | 158.6° | 118.5° |
| C12 | C08 | C09 | H091 | 79.4° | 118.5° |
| N11 | C12 | C13 | C14 | 38.1° | 147.1° |
| N11 | C12 | C13 | C18 | 141.1° | 33.1° |
| C12 | N11 | C10 | H102 | 139.3° | 119.1° |
| C12 | N11 | C10 | H101 | 98.5° | 119.2° |
| C12 | C13 | C14 | C18 | 179.2° | 179.8° |
| C12 | C13 | C14 | C15 | 178.8° | 179.8° |
| C12 | C13 | C18 | N17 | 179.9° | 179.8° |
| C12 | C13 | C14 | H141 | 1.2° | 0.3° |
| C12 | C13 | C18 | H181 | 0.1° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C18 | N17 | 0.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H151 | 179.5° | 179.9° |
| C14 | C13 | C18 | H181 | 179.3° | 179.9° |
| C18 | C13 | C14 | C15 | 0.5° | 0.0° |
| C13 | C18 | N17 | H181 | 180.0° | 179.9° |
| C13 | C18 | N17 | C16 | 1.8° | 0.0° |
| C18 | C13 | C14 | H141 | 179.5° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | N17 | 0.5° | 0.1° |
| C14 | C15 | C16 | H161 | 179.5° | 180.0° |
| C18 | N17 | C16 | C15 | 1.7° | 0.0° |
| C18 | N17 | C16 | H161 | 178.3° | 180.0° |
| C15 | C16 | N17 | H161 | 180.0° | 179.9° |
| C16 | C15 | C14 | H141 | 179.5° | 179.9° |
| N17 | C16 | C15 | H151 | 179.5° | 179.9° |
| C16 | N17 | C18 | H181 | 178.2° | 179.9° |
| H102 | C10 | C09 | H092 | 84.6° | 122.4° |
| H102 | C10 | C09 | H091 | 37.3° | 0.6° |
| H101 | C10 | C09 | H092 | 37.5° | 0.6° |
| H101 | C10 | C09 | H091 | 159.5° | 122.4° |
| H151 | C15 | C14 | H141 | 0.5° | 0.0° |
| H151 | C15 | C16 | H161 | 0.5° | 0.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
