JIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C6 | doub | 1.21Å | 1.17Å | |
| C6 | O2 | sing | 1.34Å | 1.18Å | |
| C6 | C4 | sing | 1.51Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| O5 | C7 | doub | 1.21Å | 1.19Å | |
| O4 | C7 | sing | 1.34Å | 1.20Å | |
| C7 | C2 | sing | 1.51Å | 1.48Å | |
| C3 | C5 | sing | 1.54Å | 1.49Å | |
| C3 | C2 | sing | 1.55Å | 1.49Å | |
| C5 | O1 | sing | 1.44Å | 1.40Å | |
| C2 | C1 | sing | 1.55Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| C1 | O1 | sing | 1.44Å | 1.41Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O4 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C6 | O2 | 123.0° | 120.0° |
| O3 | C6 | C4 | 120.3° | 120.0° |
| O2 | C6 | C4 | 116.6° | 120.0° |
| C6 | O2 | H9 | 109.5° | 117.0° |
| C6 | C4 | C3 | 116.3° | 117.4° |
| C6 | C4 | C5 | 104.8° | 117.4° |
| C6 | C4 | H4 | 120.5° | 115.5° |
| C3 | C4 | C5 | 59.4° | 60.5° |
| C4 | C3 | C5 | 59.8° | 59.7° |
| C4 | C3 | C2 | 125.8° | 117.2° |
| C3 | C4 | H4 | 119.5° | 117.5° |
| C4 | C3 | H8 | 116.4° | 120.1° |
| C4 | C5 | C3 | 60.8° | 59.9° |
| C4 | C5 | O1 | 116.2° | 119.2° |
| C5 | C4 | H4 | 119.9° | 117.4° |
| C4 | C5 | H5 | 118.1° | 118.9° |
| O5 | C7 | O4 | 125.0° | 120.1° |
| O5 | C7 | C2 | 117.5° | 120.0° |
| O4 | C7 | C2 | 117.1° | 120.0° |
| C7 | O4 | H10 | 109.5° | 117.0° |
| C7 | C2 | C3 | 114.4° | 110.9° |
| C7 | C2 | C1 | 110.3° | 111.0° |
| C7 | C2 | N1 | 106.2° | 110.8° |
| C5 | C3 | C2 | 103.4° | 104.2° |
| C3 | C5 | O1 | 109.1° | 107.3° |
| C3 | C5 | H5 | 118.2° | 121.0° |
| C5 | C3 | H8 | 116.8° | 122.7° |
| C3 | C2 | C1 | 103.5° | 101.9° |
| C3 | C2 | N1 | 106.5° | 111.0° |
| C2 | C3 | H8 | 116.8° | 118.4° |
| C5 | O1 | C1 | 109.7° | 107.3° |
| O1 | C5 | H5 | 120.0° | 117.1° |
| C1 | C2 | N1 | 116.1° | 111.0° |
| C2 | C1 | O1 | 104.1° | 103.5° |
| C2 | C1 | H6 | 110.8° | 110.6° |
| C2 | C1 | H7 | 110.8° | 110.7° |
| C2 | N1 | H1 | 109.5° | 111.0° |
| C2 | N1 | H2 | 109.5° | 111.0° |
| O1 | C1 | H6 | 110.8° | 110.6° |
| O1 | C1 | H7 | 110.8° | 110.6° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | C1 | H7 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C6 | O2 | C4 | 178.8° | 180.0° |
| O3 | C6 | C4 | C3 | 167.1° | 0.1° |
| O3 | C6 | C4 | C5 | 130.0° | 69.2° |
| O3 | C6 | C4 | H4 | 8.9° | 145.4° |
| O3 | C6 | O2 | H9 | 0.0° | 0.0° |
| O2 | C6 | C4 | C3 | 14.1° | 180.0° |
| O2 | C6 | C4 | C5 | 48.8° | 110.9° |
| O2 | C6 | C4 | H4 | 172.3° | 34.5° |
| C6 | C4 | C3 | C5 | 92.3° | 107.6° |
| C6 | C4 | C3 | H4 | 158.4° | 144.8° |
| C6 | C4 | C5 | H4 | 139.3° | 144.8° |
| C6 | C4 | C3 | C2 | 177.2° | 161.3° |
| C6 | C4 | C5 | O1 | 149.7° | 158.4° |
| C6 | C4 | C5 | H5 | 3.7° | 3.5° |
| C6 | C4 | C3 | H8 | 14.8° | 5.0° |
| C4 | C6 | O2 | H9 | 178.8° | 180.0° |
| C3 | C4 | C5 | H4 | 108.7° | 107.6° |
| C4 | C3 | C2 | C7 | 85.3° | 77.1° |
| C4 | C3 | C5 | C2 | 123.8° | 113.5° |
| C4 | C3 | C5 | H8 | 106.4° | 108.3° |
| C4 | C3 | C2 | H8 | 168.0° | 156.7° |
| C3 | C4 | C5 | O1 | 98.2° | 94.0° |
| C4 | C3 | C2 | C1 | 34.9° | 41.1° |
| C4 | C3 | C2 | N1 | 157.7° | 159.3° |
| C3 | C4 | C5 | H5 | 108.3° | 111.1° |
| C4 | C5 | O1 | H5 | 152.9° | 155.4° |
| C4 | C5 | O1 | C1 | 59.2° | 39.2° |
| O5 | C7 | O4 | C2 | 172.4° | 180.0° |
| O5 | C7 | C2 | C3 | 77.6° | 19.0° |
| O5 | C7 | C2 | C1 | 166.1° | 93.5° |
| O5 | C7 | C2 | N1 | 39.5° | 142.7° |
| O5 | C7 | O4 | H10 | 0.0° | 0.0° |
| O4 | C7 | C2 | C3 | 109.4° | 161.0° |
| O4 | C7 | C2 | C1 | 6.8° | 86.5° |
| O4 | C7 | C2 | N1 | 133.4° | 37.3° |
| C7 | C2 | C3 | C5 | 147.5° | 139.9° |
| C7 | C2 | C3 | C1 | 120.1° | 118.2° |
| C7 | C2 | C3 | N1 | 117.0° | 123.6° |
| C7 | C2 | C1 | N1 | 120.9° | 123.7° |
| C7 | C2 | C1 | O1 | 154.8° | 155.4° |
| C7 | C2 | N1 | H1 | 180.0° | 59.3° |
| C7 | C2 | N1 | H2 | 60.0° | 64.6° |
| C7 | C2 | C1 | H6 | 35.7° | 36.9° |
| C7 | C2 | C1 | H7 | 86.0° | 86.0° |
| C7 | C2 | C3 | H8 | 82.7° | 79.7° |
| C2 | C7 | O4 | H10 | 172.4° | 180.0° |
| C5 | C3 | C2 | H8 | 129.8° | 140.4° |
| C3 | C5 | O1 | H5 | 141.0° | 140.0° |
| C5 | C3 | C2 | C1 | 27.4° | 21.8° |
| C5 | C3 | C2 | N1 | 95.5° | 96.4° |
| C3 | C5 | O1 | C1 | 6.9° | 25.4° |
| C2 | C3 | C5 | O1 | 13.9° | 0.8° |
| C3 | C2 | C1 | N1 | 116.3° | 118.2° |
| C3 | C2 | C1 | O1 | 32.0° | 37.3° |
| C3 | C2 | N1 | H1 | 57.7° | 176.9° |
| C3 | C2 | N1 | H2 | 177.7° | 59.1° |
| C2 | C3 | C4 | H4 | 24.4° | 16.5° |
| C2 | C3 | C5 | H5 | 128.0° | 138.9° |
| C3 | C2 | C1 | H6 | 87.1° | 81.2° |
| C3 | C2 | C1 | H7 | 151.1° | 155.8° |
| C5 | O1 | C1 | C2 | 24.2° | 39.6° |
| O1 | C5 | C4 | H4 | 10.5° | 13.7° |
| C5 | O1 | C1 | H6 | 95.0° | 78.9° |
| C5 | O1 | C1 | H7 | 143.3° | 158.3° |
| O1 | C5 | C3 | H8 | 143.6° | 137.4° |
| C2 | C1 | O1 | H6 | 119.2° | 118.5° |
| C2 | C1 | O1 | H7 | 119.1° | 118.6° |
| C1 | C2 | N1 | H1 | 56.9° | 64.4° |
| C1 | C2 | N1 | H2 | 63.1° | 171.6° |
| C2 | C1 | H6 | H7 | 122.5° | 123.1° |
| C1 | C2 | C3 | H8 | 157.1° | 162.2° |
| N1 | C2 | C1 | O1 | 84.3° | 80.9° |
| C2 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C2 | C1 | H6 | 156.6° | 160.6° |
| N1 | C2 | C1 | H7 | 34.9° | 37.6° |
| N1 | C2 | C3 | H8 | 34.2° | 44.0° |
| C1 | O1 | C5 | H5 | 147.9° | 165.4° |
| O1 | C1 | H6 | H7 | 122.5° | 122.8° |
| H4 | C4 | C5 | H5 | 143.0° | 141.3° |
| H4 | C4 | C3 | H8 | 143.6° | 139.8° |
| H5 | C5 | C3 | H8 | 1.8° | 0.7° |
