WXF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O16 | C05 | doub | 1.22Å | 1.19Å | |
C05 | C06 | sing | 1.48Å | 1.51Å | |
C05 | N04 | sing | 1.35Å | 1.47Å | |
C15 | C06 | doub | 1.40Å | 1.36Å | Aromatic |
C15 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.51Å | |
C18 | O19 | sing | 1.43Å | 1.42Å | |
C17 | N04 | sing | 1.47Å | 1.44Å | |
C06 | C07 | sing | 1.41Å | 1.43Å | Aromatic |
C14 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
N04 | C03 | sing | 1.47Å | 1.45Å | |
C07 | C12 | doub | 1.41Å | 1.36Å | Aromatic |
C07 | N08 | sing | 1.35Å | 1.37Å | Aromatic |
N13 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
O19 | C02 | sing | 1.43Å | 1.42Å | |
C12 | N11 | sing | 1.38Å | 1.37Å | Aromatic |
N08 | C09 | doub | 1.31Å | 1.33Å | Aromatic |
C03 | C02 | sing | 1.53Å | 1.52Å | |
C02 | C01 | sing | 1.53Å | 1.55Å | |
N11 | C09 | sing | 1.36Å | 1.33Å | Aromatic |
C09 | O10 | sing | 1.35Å | 1.45Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C01 | H013 | sing | 1.09Å | 1.10Å | |
C01 | H011 | sing | 1.09Å | 1.10Å | |
C01 | H012 | sing | 1.09Å | 1.10Å | |
C02 | H021 | sing | 1.09Å | 1.10Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
N11 | H111 | sing | 0.97Å | 1.00Å | |
O10 | H101 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O16 | C05 | C06 | 118.4° | 120.0° |
O16 | C05 | N04 | 119.0° | 120.0° |
C06 | C05 | N04 | 122.6° | 120.0° |
C05 | C06 | C15 | 123.2° | 121.1° |
C05 | C06 | C07 | 118.1° | 121.1° |
C05 | N04 | C17 | 121.5° | 121.0° |
C05 | N04 | C03 | 127.0° | 121.0° |
C06 | C15 | C14 | 117.8° | 119.3° |
C15 | C06 | C07 | 118.7° | 117.8° |
C06 | C15 | H151 | 121.1° | 120.3° |
C15 | C14 | N13 | 122.8° | 121.6° |
C14 | C15 | H151 | 121.1° | 120.4° |
C15 | C14 | H141 | 118.6° | 119.2° |
C17 | C18 | O19 | 111.3° | 109.2° |
C18 | C17 | N04 | 110.3° | 108.4° |
C17 | C18 | H181 | 109.0° | 109.5° |
C17 | C18 | H182 | 109.0° | 109.5° |
C18 | C17 | H171 | 109.2° | 109.6° |
C18 | C17 | H172 | 109.3° | 109.7° |
C18 | O19 | C02 | 113.4° | 114.2° |
O19 | C18 | H181 | 109.0° | 109.5° |
O19 | C18 | H182 | 109.0° | 109.5° |
C17 | N04 | C03 | 111.5° | 118.0° |
N04 | C17 | H171 | 109.3° | 109.7° |
N04 | C17 | H172 | 109.2° | 109.7° |
C06 | C07 | C12 | 119.5° | 118.8° |
C06 | C07 | N08 | 132.1° | 133.8° |
C14 | N13 | C12 | 119.6° | 122.0° |
N13 | C14 | H141 | 118.6° | 119.3° |
N04 | C03 | C02 | 114.0° | 108.4° |
N04 | C03 | H031 | 108.3° | 109.7° |
N04 | C03 | H032 | 108.3° | 109.7° |
C12 | C07 | N08 | 108.4° | 107.4° |
C07 | C12 | N13 | 121.6° | 120.5° |
C07 | C12 | N11 | 106.0° | 105.8° |
C07 | N08 | C09 | 107.7° | 109.6° |
N13 | C12 | N11 | 132.5° | 133.7° |
O19 | C02 | C03 | 113.9° | 109.2° |
O19 | C02 | C01 | 110.3° | 109.5° |
O19 | C02 | H021 | 109.8° | 109.6° |
C12 | N11 | C09 | 109.2° | 107.3° |
C12 | N11 | H111 | 125.4° | 126.4° |
N08 | C09 | N11 | 108.7° | 109.9° |
N08 | C09 | O10 | 124.6° | 125.0° |
C03 | C02 | C01 | 105.8° | 109.5° |
C03 | C02 | H021 | 108.6° | 109.5° |
C02 | C03 | H031 | 108.3° | 109.7° |
C02 | C03 | H032 | 108.3° | 109.7° |
C02 | C01 | H013 | 109.5° | 109.5° |
C02 | C01 | H011 | 109.4° | 109.5° |
C02 | C01 | H012 | 109.4° | 109.5° |
C01 | C02 | H021 | 108.2° | 109.6° |
N11 | C09 | O10 | 126.6° | 125.1° |
C09 | N11 | H111 | 125.4° | 126.3° |
C09 | O10 | H101 | 109.5° | 114.1° |
H181 | C18 | H182 | 109.5° | 109.6° |
H171 | C17 | H172 | 109.5° | 109.7° |
H013 | C01 | H011 | 109.5° | 109.5° |
H013 | C01 | H012 | 109.5° | 109.5° |
H011 | C01 | H012 | 109.5° | 109.4° |
H031 | C03 | H032 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O16 | C05 | C06 | N04 | 178.2° | 180.0° |
O16 | C05 | C06 | C15 | 87.6° | 135.5° |
O16 | C05 | N04 | C17 | 1.1° | 174.5° |
O16 | C05 | C06 | C07 | 91.3° | 44.6° |
O16 | C05 | N04 | C03 | 180.0° | 5.6° |
C05 | C06 | C15 | C07 | 178.8° | 180.0° |
C05 | C06 | C15 | C14 | 179.3° | 180.0° |
C06 | C05 | N04 | C17 | 179.3° | 5.5° |
C06 | C05 | N04 | C03 | 1.8° | 174.4° |
C05 | C06 | C07 | C12 | 179.3° | 180.0° |
C05 | C06 | C07 | N08 | 0.8° | 0.1° |
C05 | C06 | C15 | H151 | 0.6° | 0.3° |
N04 | C05 | C06 | C15 | 94.3° | 44.5° |
C05 | N04 | C17 | C18 | 122.9° | 129.4° |
C05 | N04 | C17 | C03 | 179.0° | 180.0° |
N04 | C05 | C06 | C07 | 86.9° | 135.4° |
C05 | N04 | C03 | C02 | 130.3° | 129.4° |
C05 | N04 | C17 | H171 | 2.7° | 9.8° |
C05 | N04 | C17 | H172 | 117.0° | 110.8° |
C05 | N04 | C03 | H031 | 9.7° | 110.8° |
C05 | N04 | C03 | H032 | 109.0° | 9.7° |
C06 | C15 | C14 | H151 | 180.0° | 179.8° |
C06 | C15 | C14 | N13 | 0.4° | 0.0° |
C15 | C06 | C07 | C12 | 0.5° | 0.0° |
C15 | C06 | C07 | N08 | 179.7° | 180.0° |
C06 | C15 | C14 | H141 | 179.6° | 180.0° |
C14 | C15 | C06 | C07 | 0.5° | 0.0° |
C15 | C14 | N13 | H141 | 180.0° | 179.9° |
C15 | C14 | N13 | C12 | 0.1° | 0.1° |
C17 | C18 | O19 | H181 | 120.3° | 119.9° |
C17 | C18 | O19 | H182 | 120.3° | 119.9° |
C18 | C17 | N04 | H171 | 120.1° | 119.7° |
C18 | C17 | N04 | H172 | 120.2° | 119.8° |
C18 | C17 | N04 | C03 | 56.1° | 50.6° |
C17 | C18 | O19 | C02 | 54.4° | 62.6° |
C17 | C18 | H181 | H182 | 119.2° | 120.1° |
C18 | C17 | H171 | H172 | 119.6° | 120.5° |
O19 | C18 | C17 | N04 | 59.5° | 52.3° |
C18 | O19 | C02 | C03 | 46.2° | 62.6° |
C18 | O19 | C02 | C01 | 165.1° | 177.5° |
O19 | C18 | H181 | H182 | 119.1° | 120.2° |
O19 | C18 | C17 | H171 | 179.6° | 172.0° |
O19 | C18 | C17 | H172 | 60.7° | 67.5° |
C18 | O19 | C02 | H021 | 75.8° | 57.3° |
C17 | N04 | C03 | C02 | 48.6° | 50.6° |
N04 | C17 | C18 | H181 | 179.7° | 172.3° |
N04 | C17 | C18 | H182 | 60.8° | 67.6° |
N04 | C17 | H171 | H172 | 119.6° | 120.6° |
C17 | N04 | C03 | H031 | 169.3° | 69.2° |
C17 | N04 | C03 | H032 | 72.1° | 170.3° |
C06 | C07 | C12 | N08 | 179.9° | 180.0° |
C06 | C07 | C12 | N13 | 0.2° | 0.1° |
C06 | C07 | C12 | N11 | 179.8° | 180.0° |
C06 | C07 | N08 | C09 | 179.8° | 180.0° |
C07 | C06 | C15 | H151 | 179.5° | 179.7° |
C14 | N13 | C12 | C07 | 0.0° | 0.1° |
C14 | N13 | C12 | N11 | 180.0° | 179.9° |
N13 | C14 | C15 | H151 | 179.6° | 179.8° |
N04 | C03 | C02 | O19 | 43.3° | 52.3° |
N04 | C03 | C02 | H031 | 120.7° | 119.7° |
N04 | C03 | C02 | H032 | 120.7° | 119.8° |
N04 | C03 | C02 | C01 | 164.7° | 172.2° |
C03 | N04 | C17 | H171 | 176.3° | 170.2° |
C03 | N04 | C17 | H172 | 64.0° | 69.2° |
N04 | C03 | C02 | H021 | 79.4° | 67.6° |
N04 | C03 | H031 | H032 | 117.9° | 120.5° |
C07 | C12 | N13 | N11 | 180.0° | 179.9° |
C12 | C07 | N08 | C09 | 0.0° | 0.0° |
C07 | C12 | N11 | C09 | 0.1° | 0.0° |
C07 | C12 | N11 | H111 | 179.9° | 179.9° |
N08 | C07 | C12 | N13 | 179.9° | 180.0° |
N08 | C07 | C12 | N11 | 0.1° | 0.0° |
C07 | N08 | C09 | N11 | 0.0° | 0.0° |
C07 | N08 | C09 | O10 | 180.0° | 180.0° |
N13 | C12 | N11 | C09 | 179.9° | 180.0° |
C12 | N13 | C14 | H141 | 179.9° | 180.0° |
N13 | C12 | N11 | H111 | 0.1° | 0.0° |
O19 | C02 | C03 | C01 | 121.4° | 119.9° |
O19 | C02 | C03 | H021 | 122.7° | 120.0° |
O19 | C02 | C01 | H021 | 120.1° | 120.2° |
C02 | O19 | C18 | H181 | 174.6° | 177.5° |
C02 | O19 | C18 | H182 | 65.9° | 57.3° |
O19 | C02 | C01 | H013 | 180.0° | 59.8° |
O19 | C02 | C01 | H011 | 60.0° | 60.2° |
O19 | C02 | C01 | H012 | 60.0° | 179.8° |
O19 | C02 | C03 | H031 | 163.9° | 67.4° |
O19 | C02 | C03 | H032 | 77.4° | 172.1° |
C12 | N11 | C09 | N08 | 0.0° | 0.0° |
C12 | N11 | C09 | H111 | 180.0° | 179.9° |
C12 | N11 | C09 | O10 | 180.0° | 180.0° |
N08 | C09 | N11 | O10 | 180.0° | 180.0° |
N08 | C09 | N11 | H111 | 180.0° | 179.9° |
N08 | C09 | O10 | H101 | 0.0° | 90.0° |
C03 | C02 | C01 | H021 | 116.2° | 120.1° |
C03 | C02 | C01 | H013 | 56.3° | 59.9° |
C03 | C02 | C01 | H011 | 63.7° | 179.9° |
C03 | C02 | C01 | H012 | 176.3° | 60.1° |
C02 | C03 | H031 | H032 | 117.9° | 120.5° |
C02 | C01 | H013 | H011 | 120.0° | 120.0° |
C02 | C01 | H013 | H012 | 120.0° | 120.0° |
C02 | C01 | H011 | H012 | 119.9° | 119.9° |
C01 | C02 | C03 | H031 | 74.7° | 52.5° |
C01 | C02 | C03 | H032 | 44.0° | 68.0° |
N11 | C09 | O10 | H101 | 180.0° | 90.0° |
O10 | C09 | N11 | H111 | 0.0° | 0.0° |
H181 | C18 | C17 | H171 | 60.1° | 68.0° |
H181 | C18 | C17 | H172 | 59.6° | 52.5° |
H182 | C18 | C17 | H171 | 59.3° | 52.1° |
H182 | C18 | C17 | H172 | 179.1° | 172.6° |
H151 | C15 | C14 | H141 | 0.4° | 0.3° |
H013 | C01 | H011 | H012 | 120.0° | 120.0° |
H013 | C01 | C02 | H021 | 59.9° | 180.0° |
H011 | C01 | C02 | H021 | 179.9° | 60.0° |
H012 | C01 | C02 | H021 | 60.2° | 59.9° |
H021 | C02 | C03 | H031 | 41.2° | 172.6° |
H021 | C02 | C03 | H032 | 159.9° | 52.1° |