OX7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.34Å | 1.46Å | Aromatic |
| C1 | N5 | doub | 1.30Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O12 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N7 | sing | 1.35Å | 1.31Å | |
| C8 | O9 | sing | 1.35Å | 1.46Å | |
| O9 | C10 | sing | 1.45Å | 1.46Å | |
| C10 | C14 | sing | 1.53Å | 1.52Å | |
| C10 | C13 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| 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 | 1.47Å | 1.44Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C6 | C15 | sing | 1.53Å | 1.52Å | |
| C6 | C3 | sing | 1.51Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| 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 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
| C3 | N4 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | N4 | sing | 1.29Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N5 | 108.9° | 107.5° |
| O2 | C1 | H1 | 125.6° | 126.2° |
| C1 | O2 | C3 | 102.2° | 106.3° |
| N5 | C1 | H1 | 125.5° | 126.3° |
| C1 | N5 | N4 | 108.9° | 109.4° |
| O12 | C8 | N7 | 110.3° | 120.0° |
| O12 | C8 | O9 | 116.5° | 120.0° |
| N7 | C8 | O9 | 132.5° | 120.0° |
| C8 | N7 | C6 | 148.0° | 120.0° |
| C8 | N7 | HN7 | 106.0° | 120.0° |
| C8 | O9 | C10 | 119.7° | 117.0° |
| O9 | C10 | C14 | 114.2° | 109.5° |
| O9 | C10 | C13 | 110.0° | 109.5° |
| O9 | C10 | C11 | 110.8° | 109.5° |
| C14 | C10 | C13 | 107.7° | 109.4° |
| C14 | C10 | C11 | 106.5° | 109.4° |
| C10 | C14 | H141 | 109.5° | 109.5° |
| C10 | C14 | H142 | 109.5° | 109.5° |
| C10 | C14 | H143 | 109.5° | 109.5° |
| C13 | C10 | C11 | 107.4° | 109.5° |
| C10 | C13 | H131 | 109.5° | 109.4° |
| C10 | C13 | H132 | 109.4° | 109.5° |
| C10 | C13 | H133 | 109.5° | 109.5° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.4° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.5° |
| C6 | N7 | HN7 | 106.0° | 120.1° |
| N7 | C6 | C15 | 129.5° | 109.5° |
| N7 | C6 | C3 | 98.7° | 109.4° |
| N7 | C6 | H6 | 111.9° | 109.5° |
| C15 | C6 | C3 | 123.5° | 109.5° |
| C15 | C6 | H6 | 70.7° | 109.5° |
| C6 | C15 | C17 | 114.4° | 109.5° |
| C6 | C15 | C16 | 103.4° | 109.5° |
| C6 | C15 | H15 | 109.4° | 109.5° |
| C3 | C6 | H6 | 121.6° | 109.5° |
| C6 | C3 | O2 | 108.2° | 126.3° |
| C6 | C3 | N4 | 137.7° | 126.3° |
| C17 | C15 | C16 | 106.3° | 109.5° |
| C17 | C15 | H15 | 106.6° | 109.4° |
| C15 | C17 | H171 | 109.5° | 109.4° |
| C15 | C17 | H172 | 109.4° | 109.5° |
| C15 | C17 | H173 | 109.5° | 109.5° |
| C16 | C15 | H15 | 117.0° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.4° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.4° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| O2 | C3 | N4 | 114.0° | 107.4° |
| C3 | N4 | N5 | 106.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N5 | H1 | 180.0° | 179.7° |
| C1 | O2 | C3 | C6 | 177.8° | 179.9° |
| C1 | O2 | C3 | N4 | 0.8° | 0.0° |
| O2 | C1 | N5 | N4 | 1.0° | 0.0° |
| N5 | C1 | O2 | C3 | 0.2° | 0.0° |
| C1 | N5 | N4 | C3 | 1.5° | 0.0° |
| H1 | C1 | O2 | C3 | 179.8° | 179.7° |
| H1 | C1 | N5 | N4 | 179.0° | 179.7° |
| O12 | C8 | N7 | O9 | 169.6° | 179.9° |
| O12 | C8 | O9 | C10 | 15.0° | 0.0° |
| O12 | C8 | N7 | C6 | 162.6° | 0.0° |
| O12 | C8 | N7 | HN7 | 17.4° | 180.0° |
| N7 | C8 | O9 | C10 | 175.9° | 180.0° |
| C8 | N7 | C6 | HN7 | 180.0° | 180.0° |
| C8 | N7 | C6 | C15 | 74.2° | 85.0° |
| C8 | N7 | C6 | C3 | 74.0° | 155.0° |
| C8 | N7 | C6 | H6 | 156.8° | 35.0° |
| C8 | O9 | C10 | C14 | 32.9° | 60.0° |
| C8 | O9 | C10 | C13 | 154.1° | 180.0° |
| C8 | O9 | C10 | C11 | 87.3° | 60.0° |
| O9 | C8 | N7 | C6 | 27.8° | 180.0° |
| O9 | C8 | N7 | HN7 | 152.2° | 0.1° |
| O9 | C10 | C14 | C13 | 122.4° | 120.0° |
| O9 | C10 | C14 | C11 | 122.6° | 120.0° |
| O9 | C10 | C13 | C11 | 120.6° | 120.0° |
| O9 | C10 | C14 | H141 | 33.3° | 60.0° |
| O9 | C10 | C14 | H142 | 86.6° | 180.0° |
| O9 | C10 | C14 | H143 | 153.4° | 60.0° |
| O9 | C10 | C13 | H131 | 111.1° | 60.0° |
| O9 | C10 | C13 | H132 | 8.9° | 180.0° |
| O9 | C10 | C13 | H133 | 128.9° | 60.0° |
| O9 | C10 | C11 | H111 | 57.9° | 60.0° |
| O9 | C10 | C11 | H112 | 62.0° | 180.0° |
| O9 | C10 | C11 | H113 | 177.9° | 60.0° |
| C14 | C10 | C13 | C11 | 114.4° | 120.0° |
| 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 | 123.9° | 180.0° |
| C14 | C10 | C13 | H132 | 116.1° | 60.0° |
| C14 | C10 | C13 | H133 | 3.9° | 60.0° |
| C14 | C10 | C11 | H111 | 66.8° | 60.0° |
| C14 | C10 | C11 | H112 | 173.2° | 60.0° |
| C14 | C10 | C11 | H113 | 53.2° | 180.0° |
| C13 | C10 | C14 | H141 | 89.1° | 60.0° |
| C13 | C10 | C14 | H142 | 151.0° | 60.0° |
| C13 | C10 | C14 | H143 | 30.9° | 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 | 178.1° | 180.0° |
| C13 | C10 | C11 | H112 | 58.1° | 60.0° |
| C13 | C10 | C11 | H113 | 61.9° | 60.0° |
| C11 | C10 | C14 | H141 | 155.9° | 180.0° |
| C11 | C10 | C14 | H142 | 36.0° | 60.0° |
| C11 | C10 | C14 | H143 | 84.0° | 60.0° |
| C11 | C10 | C13 | H131 | 9.5° | 60.0° |
| C11 | C10 | C13 | H132 | 129.5° | 60.0° |
| C11 | C10 | C13 | H133 | 110.5° | 180.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 119.9° |
| 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 | C15 | C3 | 141.3° | 119.9° |
| N7 | C6 | C15 | H6 | 103.0° | 120.0° |
| N7 | C6 | C3 | H6 | 122.5° | 120.0° |
| N7 | C6 | C15 | C17 | 40.3° | 179.9° |
| N7 | C6 | C15 | C16 | 155.5° | 60.0° |
| N7 | C6 | C15 | H15 | 79.2° | 60.0° |
| N7 | C6 | C3 | O2 | 47.0° | 135.0° |
| N7 | C6 | C3 | N4 | 128.9° | 45.0° |
| HN7 | N7 | C6 | C15 | 105.8° | 95.0° |
| HN7 | N7 | C6 | C3 | 106.0° | 25.0° |
| HN7 | N7 | C6 | H6 | 23.2° | 145.0° |
| C15 | C6 | C3 | H6 | 86.6° | 120.0° |
| C6 | C15 | C17 | C16 | 113.4° | 120.0° |
| C6 | C15 | C17 | H15 | 121.0° | 120.0° |
| C6 | C15 | C16 | H15 | 120.3° | 120.0° |
| C6 | C15 | C17 | H171 | 106.4° | 60.0° |
| C6 | C15 | C17 | H172 | 133.6° | 180.0° |
| C6 | C15 | C17 | H173 | 13.6° | 60.0° |
| C6 | C15 | C16 | H161 | 114.2° | 60.0° |
| C6 | C15 | C16 | H162 | 125.8° | 180.0° |
| C6 | C15 | C16 | H163 | 5.8° | 60.0° |
| C15 | C6 | C3 | O2 | 162.1° | 105.0° |
| C15 | C6 | C3 | N4 | 22.0° | 74.9° |
| C3 | C6 | C15 | C17 | 178.3° | 60.0° |
| C3 | C6 | C15 | C16 | 63.2° | 180.0° |
| C3 | C6 | C15 | H15 | 62.2° | 60.0° |
| C6 | C3 | O2 | N4 | 177.0° | 179.9° |
| C6 | C3 | N4 | N5 | 177.2° | 179.9° |
| H6 | C6 | C15 | C17 | 62.6° | 60.0° |
| H6 | C6 | C15 | C16 | 52.5° | 60.0° |
| H6 | C6 | C15 | H15 | 177.9° | 180.0° |
| H6 | C6 | C3 | O2 | 75.5° | 15.0° |
| H6 | C6 | C3 | N4 | 108.6° | 165.0° |
| C17 | C15 | C16 | H15 | 118.9° | 120.0° |
| 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 | 6.5° | 180.0° |
| C17 | C15 | C16 | H162 | 113.4° | 59.9° |
| C17 | C15 | C16 | H163 | 126.5° | 60.0° |
| C16 | C15 | C17 | H171 | 140.2° | 60.0° |
| C16 | C15 | C17 | H172 | 20.2° | 59.9° |
| C16 | C15 | C17 | H173 | 99.9° | 180.0° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | H161 | H163 | 120.0° | 120.0° |
| C15 | C16 | H162 | H163 | 120.0° | 120.0° |
| H15 | C15 | C17 | H171 | 14.6° | NaN° |
| H15 | C15 | C17 | H172 | 105.4° | 60.0° |
| H15 | C15 | C17 | H173 | 134.6° | 60.0° |
| H15 | C15 | C16 | H161 | 125.4° | 60.0° |
| H15 | C15 | C16 | H162 | 5.5° | 60.0° |
| H15 | C15 | C16 | H163 | 114.6° | 180.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| O2 | C3 | N4 | N5 | 1.4° | 0.0° |
