OXI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.22Å | 1.20Å | |
| C1 | C3 | sing | 1.46Å | 1.48Å | |
| C1 | O2 | sing | 1.35Å | 8.31Å | |
| C3 | C2 | doub | 1.34Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| N1 | C9 | sing | 1.42Å | 1.36Å | Aromatic |
| N1 | C12 | sing | 1.46Å | 1.49Å | |
| C4 | O4 | doub | 1.22Å | 1.21Å | |
| C4 | C10 | sing | 1.49Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.43Å | 1.41Å | Aromatic |
| C10 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | O7 | sing | 1.36Å | 1.35Å | |
| C6 | O6 | sing | 1.36Å | 1.35Å | |
| O6 | C11 | sing | 1.44Å | 1.42Å | |
| O7 | C11 | sing | 1.44Å | 1.42Å | |
| C11 | H111 | sing | 1.10Å | 1.12Å | |
| C11 | H112 | sing | 1.10Å | 1.12Å | |
| C12 | C13 | sing | 1.49Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.10Å | 1.11Å | |
| O2 | HO2 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C3 | 119.1° | 124.6° |
| O1 | C1 | O2 | 81.0° | 125.8° |
| C3 | C1 | O2 | 93.6° | 109.6° |
| C1 | C3 | C2 | 121.3° | 118.3° |
| C1 | C3 | C4 | 121.0° | 123.4° |
| C1 | O2 | HO2 | 81.0° | 112.0° |
| C2 | C3 | C4 | 117.0° | 118.3° |
| C3 | C2 | N1 | 125.1° | 126.1° |
| C3 | C2 | H2 | 117.1° | 121.0° |
| C3 | C4 | O4 | 120.5° | 121.4° |
| C3 | C4 | C10 | 118.3° | 117.1° |
| N1 | C2 | H2 | 115.9° | 112.9° |
| C2 | N1 | C9 | 116.1° | 119.5° |
| C2 | N1 | C12 | 118.4° | 121.8° |
| C9 | N1 | C12 | 124.0° | 118.7° |
| N1 | C9 | C10 | 121.7° | 119.3° |
| N1 | C9 | C8 | 122.0° | 122.9° |
| N1 | C12 | C13 | 121.3° | 111.2° |
| N1 | C12 | H121 | 107.9° | 107.8° |
| N1 | C12 | H122 | 107.5° | 107.7° |
| O4 | C4 | C10 | 119.3° | 121.5° |
| C4 | C10 | C9 | 118.9° | 119.7° |
| C4 | C10 | C5 | 117.7° | 118.3° |
| C9 | C10 | C5 | 122.4° | 121.9° |
| C10 | C9 | C8 | 115.4° | 117.8° |
| C10 | C5 | C6 | 118.6° | 117.6° |
| C10 | C5 | H5 | 122.6° | 122.1° |
| C9 | C8 | C7 | 121.3° | 119.1° |
| C9 | C8 | H8 | 124.1° | 122.2° |
| C7 | C8 | H8 | 114.1° | 118.8° |
| C8 | C7 | C6 | 121.4° | 122.0° |
| C8 | C7 | O7 | 129.5° | 125.7° |
| C6 | C5 | H5 | 117.9° | 120.3° |
| C5 | C6 | C7 | 119.9° | 121.6° |
| C5 | C6 | O6 | 130.6° | 125.9° |
| C6 | C7 | O7 | 109.0° | 112.3° |
| C7 | C6 | O6 | 109.4° | 112.5° |
| C7 | O7 | C11 | 108.0° | 101.1° |
| C6 | O6 | C11 | 107.6° | 101.0° |
| O6 | C11 | O7 | 105.8° | 113.2° |
| O6 | C11 | H111 | 110.3° | 108.7° |
| O6 | C11 | H112 | 109.8° | 108.7° |
| O7 | C11 | H111 | 110.0° | 108.7° |
| O7 | C11 | H112 | 109.3° | 108.7° |
| H111 | C11 | H112 | 111.5° | 108.7° |
| C13 | C12 | H121 | 106.2° | 110.5° |
| C13 | C12 | H122 | 105.4° | 110.8° |
| C12 | C13 | H131 | 110.7° | 110.9° |
| C12 | C13 | H132 | 110.7° | 110.9° |
| C12 | C13 | H133 | 111.1° | 109.8° |
| H121 | C12 | H122 | 107.8° | 108.8° |
| H131 | C13 | H132 | 108.0° | 109.2° |
| H131 | C13 | H133 | 108.1° | 108.0° |
| H132 | C13 | H133 | 108.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C3 | O2 | 81.7° | 179.9° |
| O1 | C1 | C3 | C2 | 178.9° | 29.9° |
| O1 | C1 | C3 | C4 | 9.1° | 149.9° |
| O1 | C1 | O2 | HO2 | 180.0° | 0.1° |
| C1 | C3 | C2 | C4 | 170.2° | 179.9° |
| C1 | C3 | C2 | N1 | 173.5° | 180.0° |
| C1 | C3 | C2 | H2 | 9.5° | 0.1° |
| C1 | C3 | C4 | O4 | 9.7° | 0.1° |
| C1 | C3 | C4 | C10 | 173.9° | 179.9° |
| C3 | C1 | O2 | HO2 | 61.1° | 180.0° |
| O2 | C1 | C3 | C2 | 97.2° | 150.0° |
| O2 | C1 | C3 | C4 | 72.6° | 30.1° |
| C3 | C2 | N1 | H2 | 164.2° | 179.9° |
| C3 | C2 | N1 | C9 | 12.9° | 0.1° |
| C3 | C2 | N1 | C12 | 179.7° | 180.0° |
| C2 | C3 | C4 | O4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C10 | 15.9° | 0.2° |
| C4 | C3 | C2 | N1 | 16.3° | 0.1° |
| C4 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C4 | O4 | C10 | 164.0° | 180.0° |
| C3 | C4 | C10 | C9 | 13.8° | 0.1° |
| C3 | C4 | C10 | C5 | 177.6° | 179.8° |
| C2 | N1 | C9 | C12 | 165.9° | 179.9° |
| C2 | N1 | C9 | C10 | 9.8° | 0.2° |
| C2 | N1 | C9 | C8 | 178.5° | 179.9° |
| C2 | N1 | C12 | C13 | 136.6° | 90.1° |
| C2 | N1 | C12 | H121 | 100.7° | 31.2° |
| C2 | N1 | C12 | H122 | 15.4° | 148.4° |
| H2 | C2 | N1 | C9 | 177.1° | 179.8° |
| H2 | C2 | N1 | C12 | 16.2° | 0.1° |
| N1 | C9 | C10 | C4 | 10.8° | 0.1° |
| N1 | C9 | C10 | C8 | 169.4° | 179.9° |
| N1 | C9 | C10 | C5 | 178.9° | 180.0° |
| N1 | C9 | C8 | C7 | 177.1° | 180.0° |
| N1 | C9 | C8 | H8 | 10.9° | 0.0° |
| C9 | N1 | C12 | C13 | 29.0° | 90.0° |
| C9 | N1 | C12 | H121 | 93.7° | 148.8° |
| C9 | N1 | C12 | H122 | 150.2° | 31.6° |
| C12 | N1 | C9 | C10 | 175.7° | 179.9° |
| C12 | N1 | C9 | C8 | 15.6° | 0.1° |
| N1 | C12 | C13 | H121 | 123.5° | 119.6° |
| N1 | C12 | C13 | H122 | 122.2° | 119.7° |
| N1 | C12 | H121 | H122 | 115.9° | 116.5° |
| N1 | C12 | C13 | H131 | 110.5° | 61.3° |
| N1 | C12 | C13 | H132 | 129.7° | 60.2° |
| N1 | C12 | C13 | H133 | 9.7° | 179.4° |
| O4 | C4 | C10 | C9 | 178.1° | 179.9° |
| O4 | C4 | C10 | C5 | 13.3° | 0.2° |
| C4 | C10 | C9 | C5 | 168.1° | 179.9° |
| C4 | C10 | C9 | C8 | 179.8° | 180.0° |
| C4 | C10 | C5 | C6 | 179.1° | 180.0° |
| C4 | C10 | C5 | H5 | 11.9° | 0.1° |
| C10 | C9 | C8 | C7 | 7.8° | 0.1° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C9 | C10 | C5 | C6 | 10.9° | 0.0° |
| C9 | C10 | C5 | H5 | 179.9° | 180.0° |
| C5 | C10 | C9 | C8 | 11.7° | 0.1° |
| C10 | C5 | C6 | H5 | 169.6° | 179.9° |
| C10 | C5 | C6 | C7 | 5.6° | 0.0° |
| C10 | C5 | C6 | O6 | 179.7° | 180.0° |
| C9 | C8 | C7 | H8 | 172.7° | 180.0° |
| C9 | C8 | C7 | C6 | 3.3° | 0.0° |
| C9 | C8 | C7 | O7 | 179.5° | 179.9° |
| C8 | C7 | C6 | C5 | 2.0° | 0.0° |
| C8 | C7 | C6 | O7 | 176.9° | 180.0° |
| C8 | C7 | C6 | O6 | 177.7° | 180.0° |
| C8 | C7 | O7 | C11 | 179.2° | 180.0° |
| H8 | C8 | C7 | C6 | 176.0° | 179.9° |
| H8 | C8 | C7 | O7 | 7.8° | 0.1° |
| C5 | C6 | C7 | O6 | 175.7° | 180.0° |
| C5 | C6 | C7 | O7 | 178.9° | 180.0° |
| C5 | C6 | O6 | C11 | 179.4° | 180.0° |
| H5 | C5 | C6 | C7 | 175.1° | 179.9° |
| H5 | C5 | C6 | O6 | 10.1° | 0.1° |
| C7 | C6 | O6 | C11 | 4.3° | 0.0° |
| C6 | C7 | O7 | C11 | 4.2° | 0.0° |
| O7 | C7 | C6 | O6 | 5.3° | 0.0° |
| C7 | O7 | C11 | O6 | 1.5° | 0.0° |
| C7 | O7 | C11 | H111 | 120.6° | 120.9° |
| C7 | O7 | C11 | H112 | 116.6° | 120.9° |
| C6 | O6 | C11 | O7 | 1.7° | 0.0° |
| C6 | O6 | C11 | H111 | 117.3° | 120.9° |
| C6 | O6 | C11 | H112 | 119.5° | 120.9° |
| O6 | C11 | O7 | H111 | 119.1° | 120.9° |
| O6 | C11 | O7 | H112 | 118.1° | 120.9° |
| O6 | C11 | H111 | H112 | 122.2° | 118.2° |
| O7 | C11 | H111 | H112 | 121.5° | 118.2° |
| C13 | C12 | H121 | H122 | 112.6° | 121.8° |
| C12 | C13 | H131 | H132 | 121.4° | 122.5° |
| C12 | C13 | H131 | H133 | 122.0° | 120.3° |
| C12 | C13 | H132 | H133 | 121.9° | 120.3° |
| H121 | C12 | C13 | H131 | 13.0° | 179.0° |
| H121 | C12 | C13 | H132 | 106.7° | 59.5° |
| H121 | C12 | C13 | H133 | 133.2° | 59.8° |
| H122 | C12 | C13 | H131 | 127.3° | 58.4° |
| H122 | C12 | C13 | H132 | 7.5° | 179.9° |
| H122 | C12 | C13 | H133 | 112.5° | 60.8° |
| H131 | C13 | H132 | H133 | 116.7° | 117.2° |
