OX6
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N5 | doub | 1.30Å | 1.35Å | Aromatic |
C1 | O2 | sing | 1.34Å | 1.46Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
O12 | C8 | doub | 1.21Å | 1.22Å | |
C8 | O9 | sing | 1.35Å | 1.45Å | |
C8 | N7 | sing | 1.35Å | 1.32Å | |
O9 | C10 | sing | 1.45Å | 1.44Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C10 | C13 | sing | 1.53Å | 1.52Å | |
C10 | C14 | sing | 1.53Å | 1.53Å | |
C14 | H141 | sing | 1.09Å | 1.10Å | |
C14 | H142 | sing | 1.09Å | 1.10Å | |
C14 | H143 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C11 | H113 | sing | 1.09Å | 1.10Å | |
N7 | C6 | sing | 1.46Å | 1.44Å | |
N7 | HN7 | sing | 0.97Å | 1.00Å | |
C6 | C3 | sing | 1.51Å | 1.49Å | |
C6 | C15 | sing | 1.53Å | 1.53Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C15 | C16 | sing | 1.53Å | 1.53Å | |
C15 | C17 | sing | 1.53Å | 1.53Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C17 | H173 | sing | 1.09Å | 1.10Å | |
C16 | H161 | sing | 1.09Å | 1.10Å | |
C16 | H162 | sing | 1.09Å | 1.10Å | |
C16 | H163 | sing | 1.09Å | 1.10Å | |
C3 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
C3 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
N5 | N4 | sing | 1.29Å | 1.41Å | Aromatic |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N5 | C1 | O2 | 108.1° | 107.4° |
N5 | C1 | H1 | 125.9° | 126.2° |
C1 | N5 | N4 | 108.2° | 109.4° |
O2 | C1 | H1 | 125.9° | 126.3° |
C1 | O2 | C3 | 104.3° | 106.4° |
O12 | C8 | O9 | 117.5° | 120.0° |
O12 | C8 | N7 | 116.3° | 120.0° |
O9 | C8 | N7 | 126.1° | 120.0° |
C8 | O9 | C10 | 118.3° | 117.0° |
C8 | N7 | C6 | 131.1° | 120.0° |
C8 | N7 | HN7 | 114.4° | 120.0° |
O9 | C10 | C11 | 106.4° | 109.5° |
O9 | C10 | C13 | 111.2° | 109.5° |
O9 | C10 | C14 | 111.3° | 109.5° |
C11 | C10 | C13 | 108.7° | 109.5° |
C11 | C10 | C14 | 112.5° | 109.4° |
C10 | C11 | H111 | 109.5° | 109.5° |
C10 | C11 | H112 | 109.5° | 109.5° |
C10 | C11 | H113 | 109.4° | 109.5° |
C13 | C10 | C14 | 106.7° | 109.5° |
C10 | C13 | H131 | 109.5° | 109.5° |
C10 | C13 | H132 | 109.4° | 109.5° |
C10 | C13 | H133 | 109.5° | 109.5° |
C10 | C14 | H141 | 109.5° | 109.5° |
C10 | C14 | H142 | 109.5° | 109.5° |
C10 | C14 | H143 | 109.5° | 109.5° |
H141 | C14 | H142 | 109.4° | 109.5° |
H141 | C14 | H143 | 109.5° | 109.4° |
H142 | C14 | H143 | 109.5° | 109.5° |
H131 | C13 | H132 | 109.5° | 109.5° |
H131 | C13 | H133 | 109.4° | 109.4° |
H132 | C13 | H133 | 109.5° | 109.5° |
H111 | C11 | H112 | 109.4° | 109.5° |
H111 | C11 | H113 | 109.5° | 109.5° |
H112 | C11 | H113 | 109.5° | 109.5° |
C6 | N7 | HN7 | 114.5° | 120.0° |
N7 | C6 | C3 | 93.5° | 109.5° |
N7 | C6 | C15 | 105.5° | 109.5° |
N7 | C6 | H6 | 122.1° | 109.5° |
C3 | C6 | C15 | 111.7° | 109.5° |
C3 | C6 | H6 | 116.7° | 109.4° |
C6 | C3 | N4 | 135.1° | 126.2° |
C6 | C3 | O2 | 113.3° | 126.3° |
C15 | C6 | H6 | 106.7° | 109.4° |
C6 | C15 | C16 | 115.2° | 109.5° |
C6 | C15 | C17 | 111.5° | 109.5° |
C6 | C15 | H15 | 103.9° | 109.4° |
C16 | C15 | C17 | 109.4° | 109.5° |
C16 | C15 | H15 | 106.2° | 109.5° |
C15 | C16 | H161 | 109.5° | 109.5° |
C15 | C16 | H162 | 109.5° | 109.5° |
C15 | C16 | H163 | 109.5° | 109.5° |
C17 | C15 | H15 | 110.3° | 109.5° |
C15 | C17 | H171 | 109.5° | 109.5° |
C15 | C17 | H172 | 109.5° | 109.5° |
C15 | C17 | H173 | 109.4° | 109.5° |
H171 | C17 | H172 | 109.5° | 109.5° |
H171 | C17 | H173 | 109.5° | 109.4° |
H172 | C17 | H173 | 109.5° | 109.5° |
H161 | C16 | H162 | 109.5° | 109.4° |
H161 | C16 | H163 | 109.4° | 109.4° |
H162 | C16 | H163 | 109.5° | 109.5° |
N4 | C3 | O2 | 111.5° | 107.5° |
C3 | N4 | N5 | 107.8° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N5 | C1 | O2 | H1 | 180.0° | 179.6° |
C1 | N5 | N4 | C3 | 0.9° | 0.0° |
N5 | C1 | O2 | C3 | 0.3° | 0.1° |
C1 | O2 | C3 | C6 | 178.7° | 179.9° |
C1 | O2 | C3 | N4 | 0.9° | 0.1° |
O2 | C1 | N5 | N4 | 0.4° | 0.1° |
H1 | C1 | O2 | C3 | 179.8° | 179.7° |
H1 | C1 | N5 | N4 | 179.6° | 179.6° |
O12 | C8 | O9 | N7 | 177.2° | 179.9° |
O12 | C8 | O9 | C10 | 15.5° | 0.1° |
O12 | C8 | N7 | C6 | 175.4° | 0.0° |
O12 | C8 | N7 | HN7 | 4.7° | 180.0° |
C8 | O9 | C10 | C11 | 71.8° | 60.1° |
C8 | O9 | C10 | C13 | 169.9° | 60.0° |
C8 | O9 | C10 | C14 | 51.1° | 180.0° |
O9 | C8 | N7 | C6 | 7.4° | 179.9° |
O9 | C8 | N7 | HN7 | 172.6° | 0.0° |
N7 | C8 | O9 | C10 | 167.3° | 180.0° |
C8 | N7 | C6 | HN7 | 180.0° | 180.0° |
C8 | N7 | C6 | C3 | 100.6° | 155.0° |
C8 | N7 | C6 | C15 | 145.7° | 85.0° |
C8 | N7 | C6 | H6 | 24.0° | 35.0° |
O9 | C10 | C11 | C13 | 119.9° | 120.0° |
O9 | C10 | C11 | C14 | 122.1° | 120.0° |
O9 | C10 | C13 | C14 | 121.5° | 120.0° |
O9 | C10 | C14 | H141 | 20.3° | 60.0° |
O9 | C10 | C14 | H142 | 99.7° | 180.0° |
O9 | C10 | C14 | H143 | 140.3° | 60.0° |
O9 | C10 | C13 | H131 | 74.1° | 60.0° |
O9 | C10 | C13 | H132 | 165.9° | 180.0° |
O9 | C10 | C13 | H133 | 45.8° | 60.0° |
O9 | C10 | C11 | H111 | 122.2° | 60.0° |
O9 | C10 | C11 | H112 | 117.8° | 180.0° |
O9 | C10 | C11 | H113 | 2.2° | 60.0° |
C11 | C10 | C13 | C14 | 121.6° | 120.0° |
C11 | C10 | C14 | H141 | 139.6° | 180.0° |
C11 | C10 | C14 | H142 | 19.7° | 60.0° |
C11 | C10 | C14 | H143 | 100.3° | 60.0° |
C11 | C10 | C13 | H131 | 169.0° | 60.0° |
C11 | C10 | C13 | H132 | 49.0° | 60.0° |
C11 | C10 | C13 | H133 | 71.1° | 180.0° |
C10 | C11 | H111 | H112 | 120.0° | 120.0° |
C10 | C11 | H111 | H113 | 120.0° | 120.0° |
C10 | C11 | H112 | H113 | 120.0° | 120.0° |
C13 | C10 | C14 | H141 | 101.2° | 60.0° |
C13 | C10 | C14 | H142 | 138.9° | 60.0° |
C13 | C10 | C14 | H143 | 18.9° | 180.0° |
C10 | C13 | H131 | H132 | 120.0° | 120.0° |
C10 | C13 | H131 | H133 | 120.0° | 120.0° |
C10 | C13 | H132 | H133 | 120.0° | 120.0° |
C13 | C10 | C11 | H111 | 2.3° | 180.0° |
C13 | C10 | C11 | H112 | 122.3° | 60.0° |
C13 | C10 | C11 | H113 | 117.7° | 60.0° |
C10 | C14 | H141 | H142 | 120.0° | 120.0° |
C10 | C14 | H141 | H143 | 120.0° | 120.0° |
C10 | C14 | H142 | H143 | 120.0° | 120.0° |
C14 | C10 | C13 | H131 | 47.4° | 180.0° |
C14 | C10 | C13 | H132 | 72.6° | 60.0° |
C14 | C10 | C13 | H133 | 167.4° | 60.0° |
C14 | C10 | C11 | H111 | 115.7° | 60.0° |
C14 | C10 | C11 | H112 | 4.3° | 60.0° |
C14 | C10 | C11 | H113 | 124.3° | 180.0° |
H141 | C14 | H142 | H143 | 120.0° | 120.0° |
H131 | C13 | H132 | H133 | 120.0° | 120.0° |
H111 | C11 | H112 | H113 | 120.0° | 120.0° |
N7 | C6 | C3 | C15 | 108.2° | 120.1° |
N7 | C6 | C3 | H6 | 128.8° | 120.0° |
N7 | C6 | C15 | H6 | 131.2° | 120.0° |
N7 | C6 | C15 | C16 | 124.4° | 180.0° |
N7 | C6 | C15 | C17 | 110.1° | 59.9° |
N7 | C6 | C15 | H15 | 8.7° | 60.0° |
N7 | C6 | C3 | N4 | 146.6° | 45.0° |
N7 | C6 | C3 | O2 | 30.5° | 135.0° |
HN7 | N7 | C6 | C3 | 79.4° | 25.1° |
HN7 | N7 | C6 | C15 | 34.3° | 95.0° |
HN7 | N7 | C6 | H6 | 155.9° | 145.0° |
C3 | C6 | C15 | H6 | 128.6° | 120.0° |
C3 | C6 | C15 | C16 | 24.2° | 59.9° |
C3 | C6 | C15 | C17 | 149.7° | 180.0° |
C3 | C6 | C15 | H15 | 91.5° | 60.0° |
C6 | C3 | N4 | O2 | 177.2° | 180.0° |
C6 | C3 | N4 | N5 | 178.3° | 180.0° |
C6 | C15 | C16 | C17 | 126.6° | 120.0° |
C6 | C15 | C16 | H15 | 114.4° | 119.9° |
C6 | C15 | C17 | H15 | 114.9° | 119.9° |
C6 | C15 | C17 | H171 | 157.3° | 60.1° |
C6 | C15 | C17 | H172 | 37.3° | 180.0° |
C6 | C15 | C17 | H173 | 82.7° | 59.9° |
C6 | C15 | C16 | H161 | 17.0° | 59.9° |
C6 | C15 | C16 | H162 | 103.0° | 179.9° |
C6 | C15 | C16 | H163 | 137.0° | 60.0° |
C15 | C6 | C3 | N4 | 105.2° | 75.0° |
C15 | C6 | C3 | O2 | 77.7° | 104.9° |
H6 | C6 | C15 | C16 | 104.4° | 60.0° |
H6 | C6 | C15 | C17 | 21.1° | 60.0° |
H6 | C6 | C15 | H15 | 139.9° | 180.0° |
H6 | C6 | C3 | N4 | 17.9° | 165.0° |
H6 | C6 | C3 | O2 | 159.2° | 15.0° |
C16 | C15 | C17 | H15 | 116.5° | 120.0° |
C16 | C15 | C17 | H171 | 74.0° | 60.0° |
C16 | C15 | C17 | H172 | 166.0° | 60.0° |
C16 | C15 | C17 | H173 | 46.0° | 180.0° |
C15 | C16 | H161 | H162 | 120.0° | 120.0° |
C15 | C16 | H161 | H163 | 120.0° | 120.0° |
C15 | C16 | H162 | H163 | 120.0° | 120.1° |
C15 | C17 | H171 | H172 | 120.0° | 120.0° |
C15 | C17 | H171 | H173 | 120.0° | 120.0° |
C15 | C17 | H172 | H173 | 120.0° | 120.1° |
C17 | C15 | C16 | H161 | 109.6° | 180.0° |
C17 | C15 | C16 | H162 | 130.4° | 60.0° |
C17 | C15 | C16 | H163 | 10.4° | 60.0° |
H15 | C15 | C17 | H171 | 42.4° | 180.0° |
H15 | C15 | C17 | H172 | 77.6° | 60.1° |
H15 | C15 | C17 | H173 | 162.5° | 60.0° |
H15 | C15 | C16 | H161 | 131.4° | 60.0° |
H15 | C15 | C16 | H162 | 11.4° | 60.0° |
H15 | C15 | C16 | H163 | 108.7° | 179.9° |
H171 | C17 | H172 | H173 | 120.0° | 120.0° |
H161 | C16 | H162 | H163 | 120.0° | 119.9° |
O2 | C3 | N4 | N5 | 1.1° | 0.1° |