GT1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | P1 | doub | 1.48Å | 1.56Å | |
| O5 | P1 | sing | 1.61Å | 1.59Å | |
| P1 | O2 | sing | 1.61Å | 1.59Å | |
| P1 | O6 | sing | 1.61Å | 1.57Å | |
| O2 | C5 | sing | 1.43Å | 1.43Å | |
| C8 | N1 | doub | 1.32Å | 1.37Å | Aromatic |
| C8 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C2 | sing | 1.51Å | 1.52Å | |
| N1 | C7 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C6 | doub | 1.39Å | 1.51Å | Aromatic |
| O3 | C3 | sing | 1.43Å | 1.43Å | |
| O3 | C1 | sing | 1.43Å | 1.46Å | |
| C7 | C9 | sing | 1.51Å | 1.49Å | |
| C7 | C4 | doub | 1.39Å | 1.35Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.40Å | |
| C4 | O1 | sing | 1.36Å | 1.35Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | P1 | O5 | 113.5° | 109.5° |
| O4 | P1 | O2 | 110.2° | 109.5° |
| O4 | P1 | O6 | 103.7° | 109.4° |
| O5 | P1 | O2 | 111.0° | 109.5° |
| O5 | P1 | O6 | 108.8° | 109.4° |
| P1 | O5 | H13 | 109.5° | 114.0° |
| O2 | P1 | O6 | 109.3° | 109.5° |
| P1 | O2 | C5 | 118.1° | 122.9° |
| P1 | O6 | H14 | 109.5° | 114.0° |
| O2 | C5 | C2 | 115.4° | 109.4° |
| O2 | C5 | H7 | 107.9° | 109.5° |
| O2 | C5 | H8 | 107.9° | 109.5° |
| N1 | C8 | C2 | 123.6° | 120.9° |
| C8 | N1 | C7 | 117.6° | 121.8° |
| N1 | C8 | H9 | 118.2° | 119.6° |
| C8 | C2 | C5 | 123.0° | 120.4° |
| C8 | C2 | C6 | 116.2° | 119.2° |
| C2 | C8 | H9 | 118.2° | 119.5° |
| C5 | C2 | C6 | 120.8° | 120.4° |
| C2 | C5 | H7 | 108.0° | 109.5° |
| C2 | C5 | H8 | 108.0° | 109.4° |
| N1 | C7 | C9 | 116.5° | 119.7° |
| N1 | C7 | C4 | 124.2° | 120.7° |
| C2 | C6 | C4 | 118.6° | 118.4° |
| C2 | C6 | C1 | 121.5° | 120.8° |
| C3 | O3 | C1 | 112.1° | 114.0° |
| O3 | C3 | H4 | 109.5° | 109.5° |
| O3 | C3 | H5 | 109.5° | 109.5° |
| O3 | C3 | H6 | 109.5° | 109.5° |
| O3 | C1 | C6 | 104.5° | 109.5° |
| O3 | C1 | H2 | 110.7° | 109.5° |
| O3 | C1 | H3 | 110.7° | 109.5° |
| C9 | C7 | C4 | 119.3° | 119.7° |
| C7 | C9 | H10 | 109.5° | 109.5° |
| C7 | C9 | H11 | 109.5° | 109.5° |
| C7 | C9 | H12 | 109.5° | 109.5° |
| C7 | C4 | C6 | 119.7° | 119.1° |
| C7 | C4 | O1 | 120.2° | 120.5° |
| C4 | C6 | C1 | 119.9° | 120.8° |
| C6 | C4 | O1 | 120.1° | 120.5° |
| C6 | C1 | H2 | 110.7° | 109.4° |
| C6 | C1 | H3 | 110.7° | 109.4° |
| C4 | O1 | H1 | 109.5° | 114.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
| H10 | C9 | H12 | 109.5° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | P1 | O5 | O2 | 124.8° | 120.1° |
| O4 | P1 | O5 | O6 | 114.9° | 119.9° |
| O4 | P1 | O2 | O6 | 113.4° | 120.0° |
| O4 | P1 | O2 | C5 | 170.0° | 55.0° |
| O4 | P1 | O5 | H13 | 0.0° | 180.0° |
| O4 | P1 | O6 | H14 | 0.0° | 60.0° |
| O5 | P1 | O2 | O6 | 120.0° | 120.0° |
| O5 | P1 | O2 | C5 | 43.3° | 65.0° |
| O5 | P1 | O6 | H14 | 121.1° | 60.0° |
| P1 | O2 | C5 | C2 | 174.4° | 180.0° |
| P1 | O2 | C5 | H7 | 64.8° | 60.0° |
| P1 | O2 | C5 | H8 | 53.5° | 60.0° |
| O2 | P1 | O5 | H13 | 124.8° | 59.9° |
| O2 | P1 | O6 | H14 | 117.5° | 180.0° |
| O6 | P1 | O2 | C5 | 76.7° | 175.0° |
| O6 | P1 | O5 | H13 | 114.9° | 60.1° |
| O2 | C5 | C2 | C8 | 4.9° | 0.0° |
| O2 | C5 | C2 | H7 | 120.8° | 120.0° |
| O2 | C5 | C2 | H8 | 120.8° | 119.9° |
| O2 | C5 | C2 | C6 | 175.8° | 180.0° |
| O2 | C5 | H7 | H8 | 117.3° | 120.0° |
| N1 | C8 | C2 | H9 | 180.0° | 179.6° |
| N1 | C8 | C2 | C5 | 179.5° | 180.0° |
| N1 | C8 | C2 | C6 | 0.2° | 0.0° |
| C8 | N1 | C7 | C9 | 179.6° | 180.0° |
| C8 | N1 | C7 | C4 | 1.2° | 0.6° |
| C8 | C2 | C5 | C6 | 179.2° | 180.0° |
| C2 | C8 | N1 | C7 | 1.1° | 0.3° |
| C8 | C2 | C6 | C4 | 0.5° | 0.0° |
| C8 | C2 | C6 | C1 | 178.8° | 180.0° |
| C8 | C2 | C5 | H7 | 125.8° | 120.0° |
| C8 | C2 | C5 | H8 | 115.9° | 119.9° |
| C5 | C2 | C6 | C4 | 178.8° | 180.0° |
| C5 | C2 | C6 | C1 | 1.9° | 0.0° |
| C2 | C5 | H7 | H8 | 117.3° | 120.0° |
| C5 | C2 | C8 | H9 | 0.5° | 0.3° |
| N1 | C7 | C9 | C4 | 179.2° | 179.4° |
| N1 | C7 | C4 | C6 | 0.5° | 0.6° |
| N1 | C7 | C4 | O1 | 179.0° | 179.7° |
| C7 | N1 | C8 | H9 | 178.9° | 180.0° |
| N1 | C7 | C9 | H10 | 0.0° | 90.0° |
| N1 | C7 | C9 | H11 | 120.0° | 150.0° |
| N1 | C7 | C9 | H12 | 120.0° | 30.0° |
| C2 | C6 | C1 | O3 | 100.3° | 90.0° |
| C2 | C6 | C4 | C7 | 0.4° | 0.3° |
| C2 | C6 | C4 | C1 | 179.4° | 180.0° |
| C2 | C6 | C4 | O1 | 179.9° | 180.0° |
| C2 | C6 | C1 | H2 | 140.4° | 30.0° |
| C2 | C6 | C1 | H3 | 18.9° | 150.0° |
| C6 | C2 | C5 | H7 | 55.0° | 60.0° |
| C6 | C2 | C5 | H8 | 63.3° | 60.1° |
| C6 | C2 | C8 | H9 | 179.8° | 179.7° |
| C3 | O3 | C1 | C6 | 180.0° | 180.0° |
| C3 | O3 | C1 | H2 | 60.8° | 60.1° |
| C3 | O3 | C1 | H3 | 60.8° | 60.0° |
| O3 | C3 | H4 | H5 | 120.0° | 120.0° |
| O3 | C3 | H4 | H6 | 120.0° | 120.0° |
| O3 | C3 | H5 | H6 | 120.0° | 120.0° |
| O3 | C1 | C6 | C4 | 79.0° | 90.0° |
| O3 | C1 | C6 | H2 | 119.2° | 120.0° |
| O3 | C1 | C6 | H3 | 119.2° | 120.0° |
| O3 | C1 | H2 | H3 | 122.3° | 120.1° |
| C1 | O3 | C3 | H4 | 180.0° | 180.0° |
| C1 | O3 | C3 | H5 | 60.0° | 60.0° |
| C1 | O3 | C3 | H6 | 60.0° | 60.0° |
| C9 | C7 | C4 | C6 | 179.6° | 180.0° |
| C9 | C7 | C4 | O1 | 0.1° | 0.3° |
| C7 | C9 | H10 | H11 | 120.0° | 120.0° |
| C7 | C9 | H10 | H12 | 120.0° | 120.0° |
| C7 | C9 | H11 | H12 | 120.0° | 120.0° |
| C7 | C4 | C6 | O1 | 179.5° | 179.7° |
| C7 | C4 | C6 | C1 | 179.0° | 179.7° |
| C7 | C4 | O1 | H1 | 180.0° | 90.2° |
| C4 | C7 | C9 | H10 | 179.2° | 90.6° |
| C4 | C7 | C9 | H11 | 59.2° | 29.4° |
| C4 | C7 | C9 | H12 | 60.8° | 149.4° |
| C6 | C4 | O1 | H1 | 0.5° | 90.0° |
| C4 | C6 | C1 | H2 | 40.2° | 150.0° |
| C4 | C6 | C1 | H3 | 161.8° | 30.0° |
| C1 | C6 | C4 | O1 | 0.5° | 0.0° |
| C6 | C1 | H2 | H3 | 122.3° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
