IVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C3 | sing | 1.43Å | 1.43Å | |
| O12 | C4 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| O13 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C5 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.34Å | 1.35Å | Aromatic |
| C1 | N6 | sing | 1.46Å | 1.49Å | |
| C1 | C10 | sing | 1.51Å | 1.49Å | |
| N6 | C9 | sing | 1.36Å | 1.34Å | Aromatic |
| O15 | C10 | doub | 1.21Å | 1.26Å | |
| C10 | O14 | sing | 1.34Å | 1.27Å | |
| C8 | C9 | doub | 1.35Å | 1.38Å | Aromatic |
| O14 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| O12 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O13 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C3 | C4 | 109.6° | 109.5° |
| O11 | C3 | C2 | 111.8° | 109.5° |
| O11 | C3 | H7 | 109.1° | 109.5° |
| C3 | O11 | H8 | 109.5° | 114.1° |
| O12 | C4 | C3 | 113.0° | 109.8° |
| O12 | C4 | C5 | 112.0° | 109.7° |
| O12 | C4 | H5 | 108.6° | 109.7° |
| C4 | O12 | H6 | 109.5° | 114.0° |
| C4 | C3 | C2 | 111.0° | 109.3° |
| C3 | C4 | C5 | 107.7° | 108.2° |
| C3 | C4 | H5 | 107.3° | 109.7° |
| C4 | C3 | H7 | 107.6° | 109.5° |
| C3 | C2 | O13 | 115.8° | 109.5° |
| C3 | C2 | C1 | 108.1° | 109.5° |
| C2 | C3 | H7 | 107.7° | 109.6° |
| C3 | C2 | H9 | 107.9° | 109.5° |
| C4 | C5 | N7 | 126.7° | 127.4° |
| C4 | C5 | N6 | 125.3° | 124.0° |
| C5 | C4 | H5 | 108.0° | 109.7° |
| O13 | C2 | C1 | 107.5° | 109.5° |
| O13 | C2 | H9 | 109.3° | 109.5° |
| C2 | O13 | H10 | 109.5° | 114.0° |
| C2 | C1 | N6 | 108.3° | 108.8° |
| C2 | C1 | C10 | 109.4° | 109.6° |
| C2 | C1 | H2 | 109.6° | 109.7° |
| C1 | C2 | H9 | 108.2° | 109.5° |
| N7 | C5 | N6 | 108.0° | 108.6° |
| C5 | N7 | C8 | 107.3° | 109.2° |
| C5 | N6 | C1 | 124.2° | 124.8° |
| C5 | N6 | C9 | 110.2° | 107.4° |
| N7 | C8 | C9 | 108.8° | 108.0° |
| N7 | C8 | H4 | 125.6° | 125.9° |
| N6 | C1 | C10 | 109.8° | 109.6° |
| C1 | N6 | C9 | 125.5° | 127.7° |
| N6 | C1 | H2 | 109.9° | 109.6° |
| C1 | C10 | O15 | 115.0° | 120.0° |
| C1 | C10 | O14 | 119.9° | 120.0° |
| C10 | C1 | H2 | 109.8° | 109.6° |
| N6 | C9 | C8 | 105.7° | 106.7° |
| N6 | C9 | H3 | 127.2° | 126.7° |
| O15 | C10 | O14 | 125.1° | 120.0° |
| C10 | O14 | H1 | 109.5° | 117.0° |
| C8 | C9 | H3 | 127.1° | 126.6° |
| C9 | C8 | H4 | 125.6° | 126.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C3 | C4 | O12 | 66.8° | 71.6° |
| O11 | C3 | C4 | C2 | 124.0° | 119.9° |
| O11 | C3 | C4 | H7 | 118.5° | 120.1° |
| O11 | C3 | C2 | H7 | 119.8° | 120.1° |
| O11 | C3 | C4 | C5 | 168.9° | 168.7° |
| O11 | C3 | C2 | O13 | 47.6° | 50.6° |
| O11 | C3 | C2 | C1 | 168.1° | 170.6° |
| O11 | C3 | C4 | H5 | 52.9° | 49.1° |
| O11 | C3 | C2 | H9 | 75.1° | 69.4° |
| O12 | C4 | C3 | C5 | 124.2° | 119.7° |
| O12 | C4 | C3 | H5 | 119.7° | 120.6° |
| O12 | C4 | C3 | C2 | 169.2° | 168.5° |
| O12 | C4 | C5 | H5 | 119.5° | 120.6° |
| O12 | C4 | C5 | N7 | 43.1° | 44.2° |
| O12 | C4 | C5 | N6 | 136.7° | 135.6° |
| O12 | C4 | C3 | H7 | 51.7° | 48.5° |
| C4 | C3 | C2 | H7 | 117.5° | 120.0° |
| C3 | C4 | C5 | H5 | 115.6° | 119.7° |
| C4 | C3 | C2 | O13 | 170.3° | 170.5° |
| C4 | C3 | C2 | C1 | 69.2° | 69.5° |
| C3 | C4 | C5 | N7 | 168.0° | 164.0° |
| C3 | C4 | C5 | N6 | 11.8° | 15.9° |
| C3 | C4 | O12 | H6 | 180.0° | 178.7° |
| C4 | C3 | O11 | H8 | 180.0° | 60.0° |
| C4 | C3 | C2 | H9 | 47.6° | 50.5° |
| C2 | C3 | C4 | C5 | 45.0° | 48.8° |
| C3 | C2 | O13 | C1 | 120.8° | 120.0° |
| C3 | C2 | O13 | H9 | 122.0° | 120.0° |
| C3 | C2 | C1 | H9 | 116.5° | 120.0° |
| C3 | C2 | C1 | N6 | 53.5° | 50.4° |
| C3 | C2 | C1 | C10 | 173.2° | 170.2° |
| C3 | C2 | C1 | H2 | 66.4° | 69.5° |
| C2 | C3 | C4 | H5 | 71.1° | 70.8° |
| C2 | C3 | O11 | H8 | 56.5° | 179.7° |
| C3 | C2 | O13 | H10 | 180.0° | 60.0° |
| C4 | C5 | N7 | N6 | 179.8° | 179.9° |
| C4 | C5 | N7 | C8 | 178.7° | 179.8° |
| C4 | C5 | N6 | C1 | 0.3° | 0.2° |
| C4 | C5 | N6 | C9 | 178.9° | 179.8° |
| C5 | C4 | O12 | H6 | 58.1° | 60.0° |
| C5 | C4 | C3 | H7 | 72.6° | 71.2° |
| O13 | C2 | C1 | H9 | 117.9° | 120.0° |
| O13 | C2 | C1 | N6 | 179.1° | 170.4° |
| O13 | C2 | C1 | C10 | 61.2° | 69.8° |
| O13 | C2 | C1 | H2 | 59.2° | 50.5° |
| O13 | C2 | C3 | H7 | 72.2° | 69.5° |
| C2 | C1 | N6 | C5 | 21.8° | 17.1° |
| C2 | C1 | N6 | C10 | 119.5° | 119.8° |
| C2 | C1 | N6 | H2 | 119.6° | 119.9° |
| C2 | C1 | C10 | H2 | 120.3° | 120.4° |
| C2 | C1 | N6 | C9 | 157.3° | 162.9° |
| C2 | C1 | C10 | O15 | 54.3° | 0.6° |
| C2 | C1 | C10 | O14 | 126.7° | 179.0° |
| C1 | C2 | C3 | H7 | 48.3° | 50.5° |
| C1 | C2 | O13 | H10 | 59.2° | 180.0° |
| N7 | C5 | N6 | C1 | 179.6° | 179.9° |
| N7 | C5 | N6 | C9 | 1.2° | 0.0° |
| C5 | N7 | C8 | C9 | 1.1° | 0.0° |
| C5 | N7 | C8 | H4 | 178.9° | 180.0° |
| N7 | C5 | C4 | H5 | 76.4° | 76.4° |
| N6 | C5 | N7 | C8 | 1.4° | 0.1° |
| C5 | N6 | C1 | C9 | 179.1° | 179.9° |
| C5 | N6 | C1 | C10 | 141.2° | 136.9° |
| C5 | N6 | C9 | C8 | 0.5° | 0.0° |
| C5 | N6 | C1 | H2 | 97.9° | 102.8° |
| C5 | N6 | C9 | H3 | 179.4° | 180.0° |
| N6 | C5 | C4 | H5 | 103.8° | 103.8° |
| N7 | C8 | C9 | N6 | 0.4° | 0.0° |
| N7 | C8 | C9 | H4 | 180.0° | 180.0° |
| N7 | C8 | C9 | H3 | 179.6° | 180.0° |
| N6 | C1 | C10 | H2 | 120.9° | 120.3° |
| N6 | C1 | C10 | O15 | 64.5° | 119.9° |
| N6 | C1 | C10 | O14 | 114.5° | 59.7° |
| C1 | N6 | C9 | C8 | 179.7° | 179.9° |
| C1 | N6 | C9 | H3 | 0.3° | 0.1° |
| N6 | C1 | C2 | H9 | 63.1° | 69.6° |
| C10 | C1 | N6 | C9 | 37.8° | 43.1° |
| C1 | C10 | O15 | O14 | 178.9° | 179.7° |
| C1 | C10 | O14 | H1 | 178.9° | 179.7° |
| C10 | C1 | C2 | H9 | 56.7° | 50.2° |
| N6 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | N6 | C1 | H2 | 83.0° | 77.2° |
| N6 | C9 | C8 | H4 | 179.6° | 180.0° |
| O15 | C10 | O14 | H1 | 0.0° | 0.0° |
| O15 | C10 | C1 | H2 | 174.6° | 119.7° |
| O14 | C10 | C1 | H2 | 6.4° | 60.6° |
| H2 | C1 | C2 | H9 | 177.1° | 170.5° |
| H3 | C9 | C8 | H4 | 0.4° | 0.0° |
| H5 | C4 | O12 | H6 | 61.0° | 60.6° |
| H5 | C4 | C3 | H7 | 171.4° | 169.2° |
| H7 | C3 | O11 | H8 | 62.4° | 60.1° |
| H7 | C3 | C2 | H9 | 165.1° | 170.4° |
| H9 | C2 | O13 | H10 | 58.0° | 60.0° |
