TVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | P1 | doub | 1.48Å | 1.55Å | |
| C8 | O2 | sing | 1.43Å | 1.44Å | |
| C8 | C6 | sing | 1.51Å | 1.50Å | |
| P1 | O2 | sing | 1.61Å | 1.63Å | |
| P1 | O4 | sing | 1.61Å | 1.51Å | |
| P1 | O3 | sing | 1.61Å | 1.56Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | N2 | doub | 1.30Å | 1.27Å | |
| C1 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| N2 | N3 | sing | 1.40Å | 1.37Å | |
| N4 | C10 | sing | 1.35Å | 1.46Å | |
| N3 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | sing | 1.49Å | 1.41Å | |
| C9 | O6 | doub | 1.21Å | 1.24Å | |
| C10 | O7 | doub | 1.21Å | 1.22Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | P1 | O2 | 107.8° | 109.4° |
| O5 | P1 | O4 | 113.9° | 109.5° |
| O5 | P1 | O3 | 116.4° | 109.5° |
| O2 | C8 | C6 | 111.8° | 109.5° |
| C8 | O2 | P1 | 122.3° | 123.0° |
| O2 | C8 | H4 | 108.9° | 109.5° |
| O2 | C8 | H5 | 108.9° | 109.5° |
| C8 | C6 | C7 | 120.2° | 120.5° |
| C8 | C6 | C4 | 122.5° | 120.5° |
| C6 | C8 | H4 | 108.9° | 109.5° |
| C6 | C8 | H5 | 108.9° | 109.5° |
| O2 | P1 | O4 | 105.2° | 109.5° |
| O2 | P1 | O3 | 97.0° | 109.5° |
| O4 | P1 | O3 | 114.1° | 109.5° |
| P1 | O4 | H11 | 109.5° | 114.0° |
| P1 | O3 | H10 | 109.5° | 114.0° |
| C6 | C7 | N1 | 124.0° | 121.1° |
| C7 | C6 | C4 | 117.3° | 119.0° |
| C6 | C7 | H3 | 118.0° | 119.5° |
| C7 | N1 | C1 | 120.6° | 122.1° |
| N1 | C7 | H3 | 118.0° | 119.4° |
| C6 | C4 | C5 | 122.4° | 121.0° |
| C6 | C4 | C3 | 117.8° | 118.1° |
| N1 | C1 | C3 | 119.3° | 120.8° |
| N1 | C1 | C2 | 119.3° | 119.5° |
| C5 | C4 | C3 | 119.4° | 121.0° |
| C4 | C5 | N2 | 117.0° | 120.0° |
| C4 | C5 | H2 | 121.5° | 120.0° |
| C4 | C3 | C1 | 120.3° | 118.9° |
| C4 | C3 | O1 | 122.7° | 120.6° |
| C5 | N2 | N3 | 119.2° | 120.0° |
| N2 | C5 | H2 | 121.5° | 119.9° |
| C3 | C1 | C2 | 120.9° | 119.6° |
| C1 | C3 | O1 | 116.6° | 120.6° |
| C1 | C2 | H6 | 109.5° | 109.4° |
| C1 | C2 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 109.4° | 109.5° |
| C3 | O1 | H9 | 109.5° | 114.0° |
| N2 | N3 | C9 | 117.1° | 120.0° |
| N2 | N3 | H1 | 121.4° | 120.0° |
| N4 | C10 | C9 | 115.2° | 120.0° |
| N4 | C10 | O7 | 122.2° | 120.0° |
| C10 | N4 | H12 | 120.0° | 120.0° |
| C10 | N4 | H13 | 120.0° | 120.0° |
| N3 | C9 | C10 | 111.7° | 120.0° |
| N3 | C9 | O6 | 125.1° | 120.0° |
| C9 | N3 | H1 | 121.5° | 120.0° |
| C10 | C9 | O6 | 123.2° | 120.0° |
| C9 | C10 | O7 | 122.5° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.4° |
| H6 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H12 | N4 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | P1 | O2 | C8 | 55.8° | 55.0° |
| O5 | P1 | O2 | O4 | 121.9° | 120.0° |
| O5 | P1 | O2 | O3 | 120.7° | 120.0° |
| O5 | P1 | O4 | O3 | 137.1° | 120.0° |
| O5 | P1 | O3 | H10 | 0.0° | 60.0° |
| O5 | P1 | O4 | H11 | 0.0° | 180.0° |
| O2 | C8 | C6 | H4 | 120.3° | 120.0° |
| O2 | C8 | C6 | H5 | 120.4° | 120.0° |
| C8 | O2 | P1 | O4 | 66.1° | 64.9° |
| C8 | O2 | P1 | O3 | 176.5° | 175.0° |
| O2 | C8 | C6 | C7 | 100.2° | 0.0° |
| O2 | C8 | C6 | C4 | 79.0° | 180.0° |
| O2 | C8 | H4 | H5 | 118.9° | 120.0° |
| C6 | C8 | O2 | P1 | 148.9° | 180.0° |
| C8 | C6 | C7 | C4 | 179.2° | 180.0° |
| C8 | C6 | C7 | N1 | 178.3° | 180.0° |
| C8 | C6 | C4 | C5 | 2.8° | 0.0° |
| C8 | C6 | C4 | C3 | 175.7° | 180.0° |
| C8 | C6 | C7 | H3 | 1.7° | 0.0° |
| C6 | C8 | H4 | H5 | 119.0° | 120.0° |
| O2 | P1 | O4 | O3 | 105.1° | 120.0° |
| P1 | O2 | C8 | H4 | 28.5° | 60.0° |
| P1 | O2 | C8 | H5 | 90.7° | 60.0° |
| O2 | P1 | O3 | H10 | 113.9° | 180.0° |
| O2 | P1 | O4 | H11 | 117.8° | 60.1° |
| O4 | P1 | O3 | H10 | 136.0° | 60.0° |
| O3 | P1 | O4 | H11 | 137.1° | 59.9° |
| C6 | C7 | N1 | H3 | 180.0° | 180.0° |
| C6 | C7 | N1 | C1 | 2.0° | 0.0° |
| C7 | C6 | C4 | C5 | 178.0° | 180.0° |
| C7 | C6 | C4 | C3 | 5.1° | 0.0° |
| C7 | C6 | C8 | H4 | 139.5° | 120.0° |
| C7 | C6 | C8 | H5 | 20.2° | 120.0° |
| N1 | C7 | C6 | C4 | 0.9° | 0.0° |
| C7 | N1 | C1 | C3 | 3.3° | 0.0° |
| C7 | N1 | C1 | C2 | 175.6° | 180.0° |
| C6 | C4 | C5 | C3 | 172.7° | 180.0° |
| C6 | C4 | C5 | N2 | 168.0° | 180.0° |
| C6 | C4 | C3 | C1 | 10.4° | 0.0° |
| C6 | C4 | C3 | O1 | 177.5° | 179.9° |
| C6 | C4 | C5 | H2 | 12.0° | 0.0° |
| C4 | C6 | C7 | H3 | 179.1° | 180.0° |
| C4 | C6 | C8 | H4 | 41.3° | 60.0° |
| C4 | C6 | C8 | H5 | 160.6° | 60.0° |
| N1 | C1 | C3 | C4 | 9.5° | 0.0° |
| N1 | C1 | C3 | C2 | 172.2° | 180.0° |
| N1 | C1 | C3 | O1 | 178.0° | 179.9° |
| C1 | N1 | C7 | H3 | 177.9° | 180.0° |
| N1 | C1 | C2 | H6 | 0.0° | 90.0° |
| N1 | C1 | C2 | H7 | 120.0° | 150.0° |
| N1 | C1 | C2 | H8 | 120.0° | 30.0° |
| C4 | C5 | N2 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C1 | 176.6° | 180.0° |
| C5 | C4 | C3 | O1 | 4.5° | 0.1° |
| C4 | C5 | N2 | N3 | 179.2° | 180.0° |
| C3 | C4 | C5 | N2 | 4.7° | 0.0° |
| C4 | C3 | C1 | O1 | 172.6° | 179.9° |
| C4 | C3 | C1 | C2 | 178.4° | 180.0° |
| C3 | C4 | C5 | H2 | 175.3° | 180.0° |
| C4 | C3 | O1 | H9 | 180.0° | 90.1° |
| C5 | N2 | N3 | C9 | 169.0° | 180.0° |
| C5 | N2 | N3 | H1 | 11.0° | 0.0° |
| C3 | C1 | C2 | H6 | 172.2° | 90.0° |
| C3 | C1 | C2 | H7 | 67.8° | 30.0° |
| C3 | C1 | C2 | H8 | 52.2° | 150.0° |
| C1 | C3 | O1 | H9 | 7.7° | 90.0° |
| C2 | C1 | C3 | O1 | 5.8° | 0.1° |
| C1 | C2 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | H6 | H8 | 120.0° | 120.0° |
| C1 | C2 | H7 | H8 | 120.0° | 120.0° |
| N2 | N3 | C9 | H1 | 180.0° | 180.0° |
| N2 | N3 | C9 | C10 | 179.7° | 180.0° |
| N2 | N3 | C9 | O6 | 3.0° | 0.1° |
| N3 | N2 | C5 | H2 | 0.8° | 0.0° |
| N4 | C10 | C9 | N3 | 25.4° | 180.0° |
| N4 | C10 | C9 | O7 | 177.6° | 179.9° |
| N4 | C10 | C9 | O6 | 152.0° | 0.1° |
| C10 | N4 | H12 | H13 | 180.0° | 180.0° |
| N3 | C9 | C10 | O6 | 177.4° | 179.9° |
| N3 | C9 | C10 | O7 | 152.2° | 0.1° |
| C10 | C9 | N3 | H1 | 0.3° | 0.1° |
| C9 | C10 | N4 | H12 | 177.6° | 180.0° |
| C9 | C10 | N4 | H13 | 2.4° | 0.1° |
| O6 | C9 | C10 | O7 | 30.4° | 180.0° |
| O6 | C9 | N3 | H1 | 177.0° | 180.0° |
| O7 | C10 | N4 | H12 | 0.0° | 0.1° |
| O7 | C10 | N4 | H13 | 180.0° | 180.0° |
| H6 | C2 | H7 | H8 | 120.0° | 120.0° |
