IG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P6 | doub | 1.48Å | 1.51Å | |
| O5 | P6 | sing | 1.61Å | 1.51Å | |
| O6 | P6 | sing | 1.61Å | 1.48Å | |
| P6 | O3 | sing | 1.61Å | 1.61Å | |
| O3 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C3 | sing | 1.43Å | 1.40Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.64Å | |
| C4 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.44Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C6 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| O6 | H1 | sing | 0.97Å | 0.95Å | |
| O5 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P6 | O5 | 115.1° | 109.4° |
| O4 | P6 | O6 | 110.7° | 109.5° |
| O4 | P6 | O3 | 108.2° | 109.5° |
| O5 | P6 | O6 | 111.5° | 109.5° |
| O5 | P6 | O3 | 103.6° | 109.5° |
| P6 | O5 | H2 | 109.5° | 114.0° |
| O6 | P6 | O3 | 107.1° | 109.5° |
| P6 | O6 | H1 | 109.5° | 114.1° |
| P6 | O3 | C1 | 118.4° | 123.0° |
| O3 | C1 | C2 | 111.2° | 109.5° |
| O3 | C1 | H3 | 109.0° | 109.4° |
| O3 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.5° |
| C1 | C2 | O2 | 112.3° | 109.5° |
| C2 | C1 | H3 | 109.1° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | H5 | 107.2° | 109.5° |
| O1 | C3 | C2 | 116.7° | 109.5° |
| O1 | C3 | C4 | 112.1° | 109.4° |
| O1 | C3 | H7 | 103.0° | 109.5° |
| C3 | O1 | H8 | 109.5° | 114.0° |
| C3 | C2 | O2 | 108.3° | 109.5° |
| C2 | C3 | C4 | 118.7° | 109.5° |
| C3 | C2 | H5 | 107.0° | 109.5° |
| C2 | C3 | H7 | 101.9° | 109.5° |
| O2 | C2 | H5 | 108.4° | 109.5° |
| C2 | O2 | H6 | 109.5° | 114.0° |
| C3 | C4 | N1 | 121.0° | 126.6° |
| C3 | C4 | C5 | 134.5° | 126.6° |
| C4 | C3 | H7 | 101.0° | 109.5° |
| N1 | C4 | C5 | 104.5° | 106.8° |
| C4 | N1 | C6 | 109.0° | 107.2° |
| C4 | N1 | H9 | 125.5° | 126.4° |
| C4 | C5 | N3 | 108.6° | 108.1° |
| C4 | C5 | H12 | 125.7° | 126.0° |
| N1 | C6 | N3 | 110.7° | 108.7° |
| C6 | N1 | H9 | 125.5° | 126.4° |
| N1 | C6 | H10 | 124.6° | 125.7° |
| C5 | N3 | C6 | 107.1° | 109.2° |
| N3 | C5 | H12 | 125.7° | 126.0° |
| N3 | C6 | H10 | 124.6° | 125.6° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P6 | O5 | O6 | 127.3° | 120.0° |
| O4 | P6 | O5 | O3 | 117.9° | 120.0° |
| O4 | P6 | O6 | O3 | 117.8° | 120.0° |
| O4 | P6 | O3 | C1 | 54.2° | 55.0° |
| O4 | P6 | O6 | H1 | 0.0° | 60.0° |
| O4 | P6 | O5 | H2 | 0.0° | 180.0° |
| O5 | P6 | O6 | O3 | 112.6° | 120.0° |
| O5 | P6 | O3 | C1 | 176.8° | 65.0° |
| O5 | P6 | O6 | H1 | 129.6° | 60.0° |
| O6 | P6 | O3 | C1 | 65.2° | 175.0° |
| O6 | P6 | O5 | H2 | 127.3° | 60.0° |
| P6 | O3 | C1 | C2 | 173.7° | 180.0° |
| O3 | P6 | O6 | H1 | 117.8° | 180.0° |
| O3 | P6 | O5 | H2 | 117.9° | 60.0° |
| P6 | O3 | C1 | H3 | 53.4° | 60.0° |
| P6 | O3 | C1 | H4 | 66.0° | 60.0° |
| O3 | C1 | C2 | H3 | 120.3° | 120.0° |
| O3 | C1 | C2 | H4 | 120.2° | 120.0° |
| O3 | C1 | C2 | C3 | 165.5° | 175.0° |
| O3 | C1 | C2 | O2 | 71.3° | 65.0° |
| O3 | C1 | H3 | H4 | 119.2° | 120.0° |
| O3 | C1 | C2 | H5 | 47.6° | 55.0° |
| C1 | C2 | C3 | O1 | 35.4° | 55.0° |
| C1 | C2 | C3 | O2 | 125.3° | 120.0° |
| C1 | C2 | C3 | H5 | 118.0° | 120.0° |
| C1 | C2 | O2 | H5 | 118.2° | 120.0° |
| C1 | C2 | C3 | C4 | 103.6° | 175.0° |
| C2 | C1 | H3 | H4 | 119.2° | 120.0° |
| C1 | C2 | O2 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 146.6° | 65.0° |
| O1 | C3 | C2 | C4 | 139.0° | 120.0° |
| O1 | C3 | C2 | H7 | 111.3° | 120.0° |
| O1 | C3 | C2 | O2 | 160.7° | 65.0° |
| O1 | C3 | C4 | H7 | 109.0° | 120.0° |
| O1 | C3 | C4 | N1 | 19.1° | 145.0° |
| O1 | C3 | C4 | C5 | 160.9° | 34.7° |
| O1 | C3 | C2 | H5 | 82.7° | 175.0° |
| C3 | C2 | O2 | H5 | 115.8° | 120.0° |
| C2 | C3 | C4 | H7 | 110.2° | 120.0° |
| C2 | C3 | C4 | N1 | 159.9° | 95.0° |
| C2 | C3 | C4 | C5 | 20.2° | 85.3° |
| C3 | C2 | C1 | H3 | 45.3° | 55.0° |
| C3 | C2 | C1 | H4 | 74.2° | 65.0° |
| C3 | C2 | O2 | H6 | 54.0° | 60.0° |
| C2 | C3 | O1 | H8 | 180.0° | 59.9° |
| O2 | C2 | C3 | C4 | 21.7° | 55.0° |
| O2 | C2 | C1 | H3 | 168.4° | 175.0° |
| O2 | C2 | C1 | H4 | 48.9° | 55.0° |
| O2 | C2 | C3 | H7 | 88.1° | 175.0° |
| C3 | C4 | N1 | C5 | 180.0° | 179.7° |
| C3 | C4 | N1 | C6 | 180.0° | 180.0° |
| C3 | C4 | C5 | N3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H5 | 138.4° | 65.0° |
| C4 | C3 | O1 | H8 | 38.4° | 60.0° |
| C3 | C4 | N1 | H9 | 0.0° | 0.1° |
| C3 | C4 | C5 | H12 | 0.0° | 0.1° |
| C4 | N1 | C6 | H9 | 180.0° | 179.9° |
| N1 | C4 | C5 | N3 | 0.0° | 0.4° |
| C4 | N1 | C6 | N3 | 0.0° | 0.0° |
| N1 | C4 | C3 | H7 | 89.9° | 25.0° |
| C4 | N1 | C6 | H10 | 180.0° | 180.0° |
| N1 | C4 | C5 | H12 | 180.0° | 179.8° |
| C5 | C4 | N1 | C6 | 0.0° | 0.3° |
| C4 | C5 | N3 | H12 | 180.0° | 179.8° |
| C4 | C5 | N3 | C6 | 0.0° | 0.4° |
| C5 | C4 | C3 | H7 | 90.0° | 154.7° |
| C5 | C4 | N1 | H9 | 180.0° | 179.8° |
| N1 | C6 | N3 | C5 | 0.0° | 0.2° |
| N1 | C6 | N3 | H10 | 180.0° | 180.0° |
| C5 | N3 | C6 | H10 | 180.0° | 179.8° |
| N3 | C6 | N1 | H9 | 180.0° | 180.0° |
| C6 | N3 | C5 | H12 | 180.0° | 179.8° |
| H3 | C1 | C2 | H5 | 72.7° | 65.0° |
| H4 | C1 | C2 | H5 | 167.8° | 175.0° |
| H5 | C2 | O2 | H6 | 61.8° | 180.0° |
| H5 | C2 | C3 | H7 | 28.6° | 55.0° |
| H7 | C3 | O1 | H8 | 69.4° | 180.0° |
| H9 | N1 | C6 | H10 | 0.0° | 0.0° |
