IXO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C03 | N02 | sing | 1.47Å | 1.44Å | |
N02 | C01 | sing | 1.47Å | 1.46Å | |
N02 | C04 | sing | 1.47Å | 1.52Å | |
N02 | C05 | sing | 1.47Å | 1.43Å | |
C05 | C06 | sing | 1.47Å | 1.49Å | |
C06 | C07 | trip | 1.17Å | 1.28Å | |
C07 | C08 | sing | 1.47Å | 1.56Å | |
C08 | O09 | sing | 1.43Å | 1.44Å | |
N11 | O12 | sing | 1.41Å | 1.37Å | |
N11 | C10 | doub | 1.28Å | 1.41Å | |
O09 | C10 | sing | 1.35Å | 1.37Å | |
O12 | C13 | sing | 1.44Å | 1.43Å | |
C10 | C14 | sing | 1.52Å | 1.40Å | |
C13 | C14 | sing | 1.55Å | 1.45Å | |
C01 | H101 | sing | 1.09Å | 1.10Å | |
C01 | H201 | sing | 1.09Å | 1.10Å | |
C01 | H301 | sing | 1.09Å | 1.10Å | |
C03 | H103 | sing | 1.09Å | 1.10Å | |
C03 | H203 | sing | 1.09Å | 1.10Å | |
C03 | H303 | sing | 1.09Å | 1.10Å | |
C04 | H104 | sing | 1.09Å | 1.10Å | |
C04 | H204 | sing | 1.09Å | 1.10Å | |
C04 | H304 | sing | 1.09Å | 1.10Å | |
C05 | H105 | sing | 1.09Å | 1.10Å | |
C05 | H205 | sing | 1.09Å | 1.10Å | |
C08 | H108 | sing | 1.09Å | 1.10Å | |
C08 | H208 | sing | 1.09Å | 1.10Å | |
C13 | H113 | sing | 1.09Å | 1.10Å | |
C13 | H213 | sing | 1.09Å | 1.10Å | |
C14 | H114 | sing | 1.09Å | 1.10Å | |
C14 | H214 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C03 | N02 | C01 | 108.8° | 109.5° |
C03 | N02 | C04 | 109.4° | 109.5° |
C03 | N02 | C05 | 111.1° | 109.5° |
N02 | C03 | H103 | 109.5° | 109.5° |
N02 | C03 | H203 | 109.5° | 109.5° |
N02 | C03 | H303 | 109.4° | 109.5° |
C01 | N02 | C04 | 111.0° | 109.5° |
C01 | N02 | C05 | 108.4° | 109.5° |
N02 | C01 | H101 | 109.5° | 109.5° |
N02 | C01 | H201 | 109.5° | 109.5° |
N02 | C01 | H301 | 109.5° | 109.5° |
C04 | N02 | C05 | 108.2° | 109.5° |
N02 | C04 | H104 | 109.5° | 109.4° |
N02 | C04 | H204 | 109.5° | 109.4° |
N02 | C04 | H304 | 109.5° | 109.5° |
N02 | C05 | C06 | 117.8° | 109.5° |
N02 | C05 | H105 | 107.4° | 109.5° |
N02 | C05 | H205 | 107.4° | 109.5° |
C05 | C06 | C07 | 177.9° | 180.0° |
C06 | C05 | H105 | 107.3° | 109.4° |
C06 | C05 | H205 | 107.3° | 109.4° |
C06 | C07 | C08 | 175.3° | 180.0° |
C07 | C08 | O09 | 117.1° | 109.5° |
C07 | C08 | H108 | 107.6° | 109.4° |
C07 | C08 | H208 | 107.5° | 109.5° |
C08 | O09 | C10 | 120.4° | 117.0° |
O09 | C08 | H108 | 107.5° | 109.5° |
O09 | C08 | H208 | 107.6° | 109.5° |
O12 | N11 | C10 | 107.8° | 113.1° |
N11 | O12 | C13 | 107.7° | 107.6° |
N11 | C10 | O09 | 124.7° | 125.7° |
N11 | C10 | C14 | 110.1° | 108.5° |
O09 | C10 | C14 | 125.2° | 125.8° |
O12 | C13 | C14 | 106.2° | 101.6° |
O12 | C13 | H113 | 110.3° | 111.0° |
O12 | C13 | H213 | 110.3° | 111.0° |
C10 | C14 | C13 | 104.5° | 102.5° |
C10 | C14 | H114 | 110.7° | 110.8° |
C10 | C14 | H214 | 110.7° | 110.8° |
C14 | C13 | H113 | 110.3° | 111.1° |
C14 | C13 | H213 | 110.3° | 110.8° |
C13 | C14 | H114 | 110.7° | 110.8° |
C13 | C14 | H214 | 110.7° | 110.7° |
H101 | C01 | H201 | 109.5° | 109.5° |
H101 | C01 | H301 | 109.5° | 109.5° |
H201 | C01 | H301 | 109.4° | 109.5° |
H103 | C03 | H203 | 109.4° | 109.4° |
H103 | C03 | H303 | 109.5° | 109.5° |
H203 | C03 | H303 | 109.5° | 109.5° |
H104 | C04 | H204 | 109.4° | 109.5° |
H104 | C04 | H304 | 109.5° | 109.5° |
H204 | C04 | H304 | 109.5° | 109.6° |
H105 | C05 | H205 | 109.5° | 109.5° |
H108 | C08 | H208 | 109.5° | 109.5° |
H113 | C13 | H213 | 109.5° | 110.9° |
H114 | C14 | H214 | 109.5° | 110.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C03 | N02 | C01 | C04 | 120.4° | 120.0° |
C03 | N02 | C01 | C05 | 120.9° | 120.0° |
C03 | N02 | C04 | C05 | 121.1° | 120.0° |
C03 | N02 | C05 | C06 | 67.2° | 60.0° |
C03 | N02 | C01 | H101 | 180.0° | 60.0° |
C03 | N02 | C01 | H201 | 60.0° | 60.0° |
C03 | N02 | C01 | H301 | 60.0° | 180.0° |
N02 | C03 | H103 | H203 | 120.0° | 120.0° |
N02 | C03 | H103 | H303 | 120.0° | 120.0° |
N02 | C03 | H203 | H303 | 120.0° | 120.1° |
C03 | N02 | C04 | H104 | 180.0° | 180.0° |
C03 | N02 | C04 | H204 | 60.0° | 60.0° |
C03 | N02 | C04 | H304 | 60.0° | 60.1° |
C03 | N02 | C05 | H105 | 54.0° | 60.0° |
C03 | N02 | C05 | H205 | 171.6° | 180.0° |
C01 | N02 | C04 | C05 | 118.8° | 120.0° |
C01 | N02 | C05 | C06 | 173.3° | 60.0° |
N02 | C01 | H101 | H201 | 120.0° | 120.0° |
N02 | C01 | H101 | H301 | 120.0° | 120.0° |
N02 | C01 | H201 | H301 | 120.0° | 120.0° |
C01 | N02 | C03 | H103 | 180.0° | 60.0° |
C01 | N02 | C03 | H203 | 60.0° | 180.0° |
C01 | N02 | C03 | H303 | 60.0° | 60.0° |
C01 | N02 | C04 | H104 | 59.9° | 60.0° |
C01 | N02 | C04 | H204 | 60.0° | 180.0° |
C01 | N02 | C04 | H304 | 179.9° | 60.0° |
C01 | N02 | C05 | H105 | 65.5° | 180.0° |
C01 | N02 | C05 | H205 | 52.2° | 59.9° |
C04 | N02 | C05 | C06 | 52.9° | 180.0° |
C04 | N02 | C01 | H101 | 59.6° | 60.0° |
C04 | N02 | C01 | H201 | 179.6° | 180.0° |
C04 | N02 | C01 | H301 | 60.4° | 60.0° |
C04 | N02 | C03 | H103 | 58.6° | 60.0° |
C04 | N02 | C03 | H203 | 61.4° | 60.0° |
C04 | N02 | C03 | H303 | 178.6° | 180.0° |
N02 | C04 | H104 | H204 | 120.0° | 119.9° |
N02 | C04 | H104 | H304 | 120.0° | 120.0° |
N02 | C04 | H204 | H304 | 120.0° | 120.0° |
C04 | N02 | C05 | H105 | 174.1° | 60.0° |
C04 | N02 | C05 | H205 | 68.3° | 60.0° |
N02 | C05 | C06 | H105 | 121.2° | 120.0° |
N02 | C05 | C06 | H205 | 121.2° | 120.0° |
N02 | C05 | C06 | C07 | 144.4° | 13.8° |
C05 | N02 | C01 | H101 | 59.1° | 180.0° |
C05 | N02 | C01 | H201 | 60.9° | 60.0° |
C05 | N02 | C01 | H301 | 179.1° | 60.0° |
C05 | N02 | C03 | H103 | 60.8° | 180.0° |
C05 | N02 | C03 | H203 | 179.3° | 60.0° |
C05 | N02 | C03 | H303 | 59.2° | 60.0° |
C05 | N02 | C04 | H104 | 58.9° | 60.0° |
C05 | N02 | C04 | H204 | 178.9° | 60.0° |
C05 | N02 | C04 | H304 | 61.1° | 179.9° |
N02 | C05 | H105 | H205 | 116.3° | 120.1° |
C05 | C06 | C07 | C08 | 83.5° | NaN° |
C06 | C05 | H105 | H205 | 116.2° | 119.9° |
C06 | C07 | C08 | O09 | 165.1° | 13.9° |
C07 | C06 | C05 | H105 | 23.2° | 133.9° |
C07 | C06 | C05 | H205 | 94.4° | 106.2° |
C06 | C07 | C08 | H108 | 44.0° | 133.8° |
C06 | C07 | C08 | H208 | 73.8° | 106.2° |
C07 | C08 | O09 | H108 | 121.1° | 120.0° |
C07 | C08 | O09 | H208 | 121.1° | 120.0° |
C07 | C08 | O09 | C10 | 46.6° | 180.0° |
C07 | C08 | H108 | H208 | 116.5° | 120.0° |
C08 | O09 | C10 | N11 | 24.1° | 0.2° |
C08 | O09 | C10 | C14 | 156.5° | 180.0° |
O09 | C08 | H108 | H208 | 116.6° | 120.0° |
O12 | N11 | C10 | O09 | 179.6° | 179.7° |
O12 | N11 | C10 | C14 | 0.2° | 0.5° |
N11 | O12 | C13 | C14 | 19.2° | 24.9° |
N11 | O12 | C13 | H113 | 138.6° | 143.2° |
N11 | O12 | C13 | H213 | 100.3° | 92.9° |
N11 | C10 | O09 | C14 | 179.4° | 179.8° |
C10 | N11 | O12 | C13 | 12.1° | 17.3° |
N11 | C10 | C14 | C13 | 11.5° | 15.0° |
N11 | C10 | C14 | H114 | 130.7° | 133.3° |
N11 | C10 | C14 | H214 | 107.7° | 103.2° |
O09 | C10 | C14 | C13 | 167.9° | 164.8° |
C10 | O09 | C08 | H108 | 74.5° | 60.1° |
C10 | O09 | C08 | H208 | 167.7° | 60.0° |
O09 | C10 | C14 | H114 | 48.7° | 46.5° |
O09 | C10 | C14 | H214 | 72.9° | 77.0° |
O12 | C13 | C14 | C10 | 18.4° | 23.7° |
O12 | C13 | C14 | H113 | 119.5° | 118.1° |
O12 | C13 | C14 | H213 | 119.5° | 118.0° |
O12 | C13 | H113 | H213 | 121.5° | 123.9° |
O12 | C13 | C14 | H114 | 137.7° | 141.9° |
O12 | C13 | C14 | H214 | 100.8° | 94.6° |
C10 | C14 | C13 | H114 | 119.2° | 118.3° |
C10 | C14 | C13 | H214 | 119.2° | 118.3° |
C10 | C14 | C13 | H113 | 137.9° | 141.8° |
C10 | C14 | C13 | H213 | 101.1° | 94.4° |
C10 | C14 | H114 | H214 | 122.3° | 123.5° |
C14 | C13 | H113 | H213 | 121.5° | 123.7° |
C13 | C14 | H114 | H214 | 122.3° | 123.3° |
H101 | C01 | H201 | H301 | 120.0° | 120.0° |
H103 | C03 | H203 | H303 | 120.0° | 120.0° |
H104 | C04 | H204 | H304 | 120.0° | 120.0° |
H113 | C13 | C14 | H114 | 102.8° | 99.9° |
H113 | C13 | C14 | H214 | 18.7° | 23.5° |
H213 | C13 | C14 | H114 | 18.2° | 23.9° |
H213 | C13 | C14 | H214 | 139.7° | 147.4° |