0TK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C1 | sing | 1.47Å | 1.48Å | |
| O9 | C8 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C8 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C8 | O10 | sing | 1.34Å | 1.36Å | |
| C4 | N5 | sing | 1.47Å | 1.48Å | |
| O14 | P11 | doub | 1.48Å | 1.60Å | |
| O10 | P11 | sing | 1.61Å | 1.63Å | |
| P11 | O12 | sing | 1.61Å | 1.51Å | |
| P11 | O13 | sing | 1.61Å | 1.63Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O12 | H6 | sing | 0.97Å | 0.95Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å | |
| N7 | H8 | sing | 1.01Å | 1.00Å | |
| N7 | H9 | sing | 1.01Å | 1.00Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| N5 | H13 | sing | 1.01Å | 1.00Å | |
| N5 | H14 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C1 | C2 | 110.0° | 109.5° |
| N7 | C1 | C8 | 110.5° | 109.5° |
| N7 | C1 | H1 | 107.5° | 109.5° |
| C1 | N7 | H8 | 109.5° | 111.0° |
| C1 | N7 | H9 | 109.5° | 111.0° |
| O9 | C8 | C1 | 119.0° | 120.0° |
| O9 | C8 | O10 | 123.0° | 120.0° |
| C2 | C1 | C8 | 114.8° | 109.5° |
| C1 | C2 | C3 | 112.9° | 109.5° |
| C2 | C1 | H1 | 106.6° | 109.5° |
| C1 | C2 | H2 | 108.6° | 109.4° |
| C1 | C2 | H3 | 108.6° | 109.5° |
| C1 | C8 | O10 | 118.0° | 120.0° |
| C8 | C1 | H1 | 107.1° | 109.4° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C3 | C2 | H2 | 108.6° | 109.5° |
| C3 | C2 | H3 | 108.6° | 109.5° |
| C2 | C3 | H4 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C4 | N5 | 109.6° | 109.5° |
| C4 | C3 | H4 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C3 | C4 | H11 | 109.5° | 109.5° |
| C3 | C4 | H12 | 109.5° | 109.5° |
| C8 | O10 | P11 | 127.3° | 117.0° |
| N5 | C4 | H11 | 109.5° | 109.5° |
| N5 | C4 | H12 | 109.4° | 109.5° |
| C4 | N5 | H13 | 109.5° | 111.0° |
| C4 | N5 | H14 | 109.5° | 111.1° |
| O14 | P11 | O10 | 110.5° | 109.5° |
| O14 | P11 | O12 | 108.2° | 109.5° |
| O14 | P11 | O13 | 108.7° | 109.5° |
| O10 | P11 | O12 | 108.1° | 109.5° |
| O10 | P11 | O13 | 114.1° | 109.5° |
| O12 | P11 | O13 | 107.0° | 109.5° |
| P11 | O12 | H6 | 109.5° | 114.0° |
| P11 | O13 | H7 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H8 | N7 | H9 | 109.5° | 111.0° |
| H11 | C4 | H12 | 109.4° | 109.4° |
| H13 | N5 | H14 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C1 | C8 | O9 | 8.6° | 20.0° |
| N7 | C1 | C2 | C8 | 125.4° | 120.0° |
| N7 | C1 | C2 | H1 | 116.2° | 120.1° |
| N7 | C1 | C8 | H1 | 116.7° | 120.0° |
| N7 | C1 | C2 | C3 | 60.1° | 65.0° |
| N7 | C1 | C8 | O10 | 174.2° | 160.0° |
| N7 | C1 | C2 | H2 | 60.4° | 175.0° |
| N7 | C1 | C2 | H3 | 179.3° | 55.0° |
| C1 | N7 | H8 | H9 | 120.0° | 124.0° |
| O9 | C8 | C1 | C2 | 116.5° | 100.0° |
| O9 | C8 | C1 | O10 | 177.2° | 180.0° |
| O9 | C8 | O10 | P11 | 135.7° | 0.0° |
| O9 | C8 | C1 | H1 | 125.3° | 140.0° |
| C2 | C1 | C8 | H1 | 118.2° | 120.0° |
| C1 | C2 | C3 | H2 | 120.5° | 119.9° |
| C1 | C2 | C3 | H3 | 120.5° | 120.0° |
| C1 | C2 | C3 | C4 | 159.5° | 180.0° |
| C2 | C1 | C8 | O10 | 60.7° | 80.0° |
| C1 | C2 | H2 | H3 | 118.4° | 120.0° |
| C1 | C2 | C3 | H4 | 39.3° | 60.0° |
| C1 | C2 | C3 | H5 | 80.2° | 60.0° |
| C2 | C1 | N7 | H8 | 180.0° | 60.0° |
| C2 | C1 | N7 | H9 | 60.0° | 176.1° |
| C8 | C1 | C2 | C3 | 65.2° | 175.0° |
| C1 | C8 | O10 | P11 | 47.2° | 180.0° |
| C8 | C1 | C2 | H2 | 174.2° | 55.0° |
| C8 | C1 | C2 | H3 | 55.3° | 65.0° |
| C8 | C1 | N7 | H8 | 52.2° | 60.0° |
| C8 | C1 | N7 | H9 | 172.2° | 64.0° |
| C2 | C3 | C4 | H4 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 120.0° |
| C2 | C3 | C4 | N5 | 154.1° | 180.0° |
| C3 | C2 | C1 | H1 | 176.4° | 55.0° |
| C3 | C2 | H2 | H3 | 118.4° | 120.0° |
| C2 | C3 | H4 | H5 | 119.2° | 120.0° |
| C2 | C3 | C4 | H11 | 85.9° | 60.0° |
| C2 | C3 | C4 | H12 | 34.1° | 60.0° |
| C3 | C4 | N5 | H11 | 120.0° | 120.0° |
| C3 | C4 | N5 | H12 | 120.0° | 120.0° |
| C4 | C3 | C2 | H2 | 80.0° | 60.0° |
| C4 | C3 | C2 | H3 | 39.0° | 60.0° |
| C4 | C3 | H4 | H5 | 119.3° | 120.0° |
| C3 | C4 | H11 | H12 | 120.0° | 120.0° |
| C3 | C4 | N5 | H13 | 180.0° | 56.0° |
| C3 | C4 | N5 | H14 | 60.0° | 180.0° |
| C8 | O10 | P11 | O14 | 16.9° | 55.0° |
| C8 | O10 | P11 | O12 | 135.1° | 175.0° |
| C8 | O10 | P11 | O13 | 106.0° | 65.0° |
| O10 | C8 | C1 | H1 | 57.5° | 40.0° |
| N5 | C4 | C3 | H4 | 33.9° | 60.0° |
| N5 | C4 | C3 | H5 | 85.7° | 60.0° |
| N5 | C4 | H11 | H12 | 119.9° | 120.0° |
| C4 | N5 | H13 | H14 | 120.0° | 124.0° |
| O14 | P11 | O10 | O12 | 118.2° | 120.0° |
| O14 | P11 | O10 | O13 | 122.9° | 120.0° |
| O14 | P11 | O12 | O13 | 117.0° | 120.0° |
| O14 | P11 | O12 | H6 | 0.0° | 60.0° |
| O14 | P11 | O13 | H7 | 0.0° | 180.0° |
| O10 | P11 | O12 | O13 | 123.3° | 120.0° |
| O10 | P11 | O12 | H6 | 119.7° | 180.0° |
| O10 | P11 | O13 | H7 | 123.8° | 60.0° |
| O12 | P11 | O13 | H7 | 116.6° | 60.0° |
| O13 | P11 | O12 | H6 | 117.0° | 60.0° |
| H1 | C1 | C2 | H2 | 55.9° | 64.9° |
| H1 | C1 | C2 | H3 | 63.1° | 175.1° |
| H1 | C1 | N7 | H8 | 64.3° | 180.0° |
| H1 | C1 | N7 | H9 | 55.7° | 56.0° |
| H2 | C2 | C3 | H4 | 159.8° | 180.0° |
| H2 | C2 | C3 | H5 | 40.3° | 60.0° |
| H3 | C2 | C3 | H4 | 81.2° | 60.0° |
| H3 | C2 | C3 | H5 | 159.3° | 180.0° |
| H4 | C3 | C4 | H11 | 153.9° | 180.0° |
| H4 | C3 | C4 | H12 | 86.2° | 60.1° |
| H5 | C3 | C4 | H11 | 34.4° | 60.1° |
| H5 | C3 | C4 | H12 | 154.3° | 180.0° |
| H11 | C4 | N5 | H13 | 60.0° | 64.0° |
| H11 | C4 | N5 | H14 | 180.0° | 59.9° |
| H12 | C4 | N5 | H13 | 60.0° | 176.0° |
| H12 | C4 | N5 | H14 | 60.1° | 60.0° |
