OIA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C2 | doub | 1.21Å | 1.25Å | |
| C2 | C3 | sing | 1.51Å | 1.41Å | |
| C2 | N1 | sing | 1.34Å | 1.34Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C3 | sing | 1.53Å | 1.60Å | |
| O13 | C11 | doub | 1.21Å | 1.26Å | |
| C11 | O14 | sing | 1.34Å | 1.31Å | |
| C3 | C9 | sing | 1.51Å | 1.45Å | |
| N1 | C8 | sing | 1.40Å | 1.36Å | |
| C8 | C9 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C2 | C3 | 126.4° | 126.5° |
| O12 | C2 | N1 | 123.6° | 126.4° |
| C3 | C2 | N1 | 109.8° | 107.1° |
| C2 | C3 | C10 | 109.9° | 110.5° |
| C2 | C3 | C9 | 104.0° | 104.1° |
| C2 | C3 | H4 | 109.0° | 110.6° |
| C2 | N1 | C8 | 109.6° | 112.3° |
| C2 | N1 | H9 | 125.2° | 123.8° |
| C11 | C10 | C3 | 119.5° | 109.5° |
| C10 | C11 | O13 | 115.0° | 120.0° |
| C10 | C11 | O14 | 119.2° | 120.0° |
| C11 | C10 | H2 | 106.9° | 109.5° |
| C11 | C10 | H3 | 106.9° | 109.5° |
| C10 | C3 | C9 | 118.4° | 110.5° |
| C3 | C10 | H2 | 106.9° | 109.5° |
| C3 | C10 | H3 | 106.9° | 109.5° |
| C10 | C3 | H4 | 106.8° | 110.5° |
| O13 | C11 | O14 | 125.8° | 119.9° |
| C11 | O14 | H1 | 109.5° | 117.0° |
| C3 | C9 | C8 | 107.5° | 106.3° |
| C3 | C9 | C4 | 134.5° | 132.9° |
| C9 | C3 | H4 | 108.5° | 110.5° |
| N1 | C8 | C9 | 109.0° | 110.2° |
| N1 | C8 | C7 | 129.3° | 130.8° |
| C8 | N1 | H9 | 125.2° | 123.9° |
| C9 | C8 | C7 | 121.6° | 119.0° |
| C8 | C9 | C4 | 117.9° | 120.8° |
| C8 | C7 | C6 | 120.9° | 120.1° |
| C8 | C7 | H8 | 119.6° | 120.0° |
| C9 | C4 | C5 | 123.6° | 119.9° |
| C9 | C4 | H5 | 118.2° | 120.0° |
| C7 | C6 | C5 | 118.1° | 120.4° |
| C7 | C6 | H7 | 121.0° | 119.7° |
| C6 | C7 | H8 | 119.5° | 120.0° |
| C4 | C5 | C6 | 117.8° | 119.8° |
| C5 | C4 | H5 | 118.2° | 120.1° |
| C4 | C5 | H6 | 121.1° | 120.1° |
| C6 | C5 | H6 | 121.1° | 120.1° |
| C5 | C6 | H7 | 120.9° | 119.8° |
| H2 | C10 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C2 | C3 | N1 | 174.3° | 180.0° |
| O12 | C2 | C3 | C10 | 49.0° | 61.4° |
| O12 | C2 | C3 | C9 | 176.7° | 180.0° |
| O12 | C2 | N1 | C8 | 177.1° | 180.0° |
| O12 | C2 | C3 | H4 | 67.7° | 61.3° |
| O12 | C2 | N1 | H9 | 2.9° | 0.1° |
| C2 | C3 | C10 | C11 | 65.1° | 70.3° |
| C2 | C3 | C10 | C9 | 119.2° | 114.7° |
| C2 | C3 | C10 | H4 | 118.1° | 122.8° |
| C2 | C3 | C9 | H4 | 116.0° | 118.8° |
| C3 | C2 | N1 | C8 | 2.6° | 0.1° |
| C2 | C3 | C9 | C8 | 1.3° | 0.0° |
| C2 | C3 | C9 | C4 | 175.6° | 180.0° |
| C2 | C3 | C10 | H2 | 56.3° | 169.7° |
| C2 | C3 | C10 | H3 | 173.4° | 49.7° |
| C3 | C2 | N1 | H9 | 177.4° | 180.0° |
| N1 | C2 | C3 | C10 | 125.3° | 118.7° |
| N1 | C2 | C3 | C9 | 2.4° | 0.1° |
| C2 | N1 | C8 | H9 | 180.0° | 179.9° |
| C2 | N1 | C8 | C9 | 1.7° | 0.1° |
| C2 | N1 | C8 | C7 | 178.2° | 180.0° |
| N1 | C2 | C3 | H4 | 118.0° | 118.7° |
| C11 | C10 | C3 | H2 | 121.4° | 120.0° |
| C11 | C10 | C3 | H3 | 121.4° | 120.0° |
| C10 | C11 | O13 | O14 | 178.0° | 179.9° |
| C11 | C10 | C3 | C9 | 54.1° | 175.0° |
| C10 | C11 | O14 | H1 | 177.9° | 180.0° |
| C11 | C10 | H2 | H3 | 115.4° | 120.0° |
| C11 | C10 | C3 | H4 | 176.7° | 52.4° |
| C3 | C10 | C11 | O13 | 32.9° | 0.0° |
| C3 | C10 | C11 | O14 | 149.0° | 180.0° |
| C10 | C3 | C9 | H4 | 121.8° | 122.6° |
| C10 | C3 | C9 | C8 | 120.9° | 118.6° |
| C10 | C3 | C9 | C4 | 62.2° | 61.4° |
| C3 | C10 | H2 | H3 | 115.4° | 120.0° |
| O13 | C11 | O14 | H1 | 0.0° | 0.1° |
| O13 | C11 | C10 | H2 | 88.6° | 119.9° |
| O13 | C11 | C10 | H3 | 154.3° | 120.1° |
| O14 | C11 | C10 | H2 | 89.5° | 60.0° |
| O14 | C11 | C10 | H3 | 27.6° | 60.0° |
| C3 | C9 | C8 | N1 | 0.2° | 0.0° |
| C3 | C9 | C8 | C4 | 177.5° | 180.0° |
| C3 | C9 | C8 | C7 | 179.8° | 180.0° |
| C3 | C9 | C4 | C5 | 179.7° | 180.0° |
| C9 | C3 | C10 | H2 | 175.5° | 55.0° |
| C9 | C3 | C10 | H3 | 67.3° | 65.0° |
| C3 | C9 | C4 | H5 | 0.3° | 0.0° |
| N1 | C8 | C9 | C7 | 179.9° | 179.9° |
| N1 | C8 | C9 | C4 | 177.7° | 180.0° |
| N1 | C8 | C7 | C6 | 179.0° | 180.0° |
| N1 | C8 | C7 | H8 | 1.0° | 0.0° |
| C9 | C8 | C7 | C6 | 0.9° | 0.0° |
| C8 | C9 | C4 | C5 | 3.0° | 0.0° |
| C8 | C9 | C3 | H4 | 117.3° | 118.8° |
| C8 | C9 | C4 | H5 | 177.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.1° | 180.0° |
| C9 | C8 | N1 | H9 | 178.3° | 180.0° |
| C7 | C8 | C9 | C4 | 2.3° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | N1 | H9 | 1.8° | 0.1° |
| C9 | C4 | C5 | H5 | 180.0° | 180.0° |
| C9 | C4 | C5 | C6 | 2.3° | 0.0° |
| C4 | C9 | C3 | H4 | 59.6° | 61.2° |
| C9 | C4 | C5 | H6 | 177.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H7 | 180.0° | 180.0° |
| C7 | C6 | C5 | H6 | 179.3° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H7 | 179.3° | 180.0° |
| C6 | C5 | C4 | H5 | 177.7° | 180.0° |
| C5 | C6 | C7 | H8 | 179.9° | 180.0° |
| H2 | C10 | C3 | H4 | 61.8° | 67.6° |
| H3 | C10 | C3 | H4 | 55.3° | 172.4° |
| H5 | C4 | C5 | H6 | 2.3° | 0.0° |
| H6 | C5 | C6 | H7 | 0.7° | 0.0° |
| H7 | C6 | C7 | H8 | 0.1° | 0.0° |
