TPA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.48Å | |
| C2 | C1' | sing | 1.51Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.04Å | |
| N | HN2 | sing | 1.01Å | 1.03Å | |
| N | HN3 | sing | 1.01Å | 1.04Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 59.1° | 60.0° |
| C2 | C1 | N | 108.1° | 117.5° |
| C2 | C1 | H1 | 138.3° | 117.5° |
| C1 | C2 | C3 | 61.5° | 60.0° |
| C1 | C2 | C1' | 116.1° | 117.5° |
| C1 | C2 | H2 | 133.6° | 117.5° |
| C3 | C1 | N | 113.8° | 117.5° |
| C3 | C1 | H1 | 133.6° | 117.5° |
| C1 | C3 | C2 | 59.4° | 60.0° |
| C1 | C3 | H31 | 135.3° | 117.5° |
| C1 | C3 | H32 | 135.3° | 117.5° |
| N | C1 | H1 | 100.2° | 115.6° |
| C1 | N | HN1 | 105.4° | 109.4° |
| C1 | N | HN2 | 112.0° | 109.5° |
| C1 | N | HN3 | 108.6° | 109.4° |
| C3 | C2 | C1' | 114.0° | 117.5° |
| C3 | C2 | H2 | 135.4° | 117.5° |
| C2 | C3 | H31 | 135.3° | 117.5° |
| C2 | C3 | H32 | 135.3° | 117.5° |
| C1' | C2 | H2 | 95.9° | 115.5° |
| C2 | C1' | C2' | 119.6° | 120.0° |
| C2 | C1' | C6' | 118.3° | 120.0° |
| H31 | C3 | H32 | 70.1° | 115.5° |
| C2' | C1' | C6' | 121.8° | 120.1° |
| C1' | C2' | C3' | 119.0° | 120.0° |
| C1' | C2' | H2' | 120.7° | 120.1° |
| C1' | C6' | C5' | 118.9° | 120.0° |
| C1' | C6' | H6' | 120.8° | 120.1° |
| C3' | C2' | H2' | 120.3° | 120.0° |
| C2' | C3' | C4' | 119.6° | 120.0° |
| C2' | C3' | H3' | 119.8° | 120.0° |
| C4' | C3' | H3' | 120.6° | 120.0° |
| C3' | C4' | C5' | 120.9° | 120.0° |
| C3' | C4' | H4' | 119.6° | 120.0° |
| C5' | C4' | H4' | 119.5° | 120.0° |
| C4' | C5' | C6' | 119.7° | 120.0° |
| C4' | C5' | H5' | 120.5° | 120.0° |
| C6' | C5' | H5' | 119.7° | 120.0° |
| C5' | C6' | H6' | 120.3° | 119.9° |
| HN1 | N | HN2 | 107.3° | 109.6° |
| HN1 | N | HN3 | 107.2° | 109.4° |
| HN2 | N | HN3 | 115.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | N | 97.5° | 107.5° |
| C2 | C1 | C3 | H1 | 129.2° | 107.5° |
| C2 | C1 | N | H1 | 149.0° | 145.7° |
| C1 | C2 | C3 | C1' | 107.9° | 107.5° |
| C1 | C2 | C3 | H2 | 124.5° | 107.5° |
| C1 | C2 | C1' | H2 | 145.3° | 145.7° |
| C2 | C1 | C3 | H31 | 125.2° | 107.5° |
| C2 | C1 | C3 | H32 | 125.2° | 107.5° |
| C1 | C2 | C1' | C2' | 116.7° | 120.0° |
| C1 | C2 | C1' | C6' | 68.9° | 59.7° |
| C2 | C1 | N | HN1 | 162.0° | 180.0° |
| C2 | C1 | N | HN2 | 45.6° | 59.9° |
| C2 | C1 | N | HN3 | 83.4° | 60.1° |
| C3 | C1 | N | H1 | 147.6° | 145.7° |
| C1 | C3 | H31 | H32 | 135.2° | 145.7° |
| C3 | C1 | N | HN1 | 98.6° | 111.3° |
| C3 | C1 | N | HN2 | 17.8° | 8.8° |
| C3 | C1 | N | HN3 | 146.8° | 128.8° |
| N | C1 | C2 | C1' | 148.3° | 145.1° |
| N | C1 | C2 | H2 | 19.7° | 0.0° |
| N | C1 | C3 | H31 | 137.2° | 145.0° |
| N | C1 | C3 | H32 | 27.7° | 0.0° |
| C1 | N | HN1 | HN2 | 119.5° | 120.1° |
| C1 | N | HN1 | HN3 | 115.6° | 119.9° |
| C1 | N | HN2 | HN3 | 125.2° | 120.0° |
| H1 | C1 | C2 | C1' | 18.0° | 0.0° |
| H1 | C1 | C2 | H2 | 110.6° | 145.0° |
| H1 | C1 | C3 | H31 | 3.9° | 0.0° |
| H1 | C1 | C3 | H32 | 105.6° | 145.0° |
| H1 | C1 | N | HN1 | 49.0° | 34.4° |
| H1 | C1 | N | HN2 | 165.4° | 154.5° |
| H1 | C1 | N | HN3 | 65.6° | 85.5° |
| C3 | C2 | C1' | H2 | 146.0° | 145.7° |
| C2 | C3 | H31 | H32 | 135.1° | 145.6° |
| C3 | C2 | C1' | C2' | 48.1° | 171.5° |
| C3 | C2 | C1' | C6' | 137.5° | 8.9° |
| C1' | C2 | C3 | H31 | 17.4° | 0.0° |
| C1' | C2 | C3 | H32 | 126.9° | 145.0° |
| C2 | C1' | C2' | C6' | 174.2° | 179.7° |
| C2 | C1' | C2' | C3' | 173.5° | 180.0° |
| C2 | C1' | C2' | H2' | 6.5° | 0.1° |
| C2 | C1' | C6' | C5' | 173.5° | 179.8° |
| C2 | C1' | C6' | H6' | 6.4° | 0.3° |
| H2 | C2 | C3 | H31 | 110.2° | 145.0° |
| H2 | C2 | C3 | H32 | 0.7° | 0.0° |
| H2 | C2 | C1' | C2' | 98.0° | 25.8° |
| H2 | C2 | C1' | C6' | 76.4° | 154.5° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 0.1° | 0.1° |
| C1' | C2' | C3' | H3' | 179.9° | 179.9° |
| C2' | C1' | C6' | C5' | 0.7° | 0.5° |
| C2' | C1' | C6' | H6' | 179.3° | 179.9° |
| C6' | C1' | C2' | C3' | 0.7° | 0.4° |
| C6' | C1' | C2' | H2' | 179.3° | 179.7° |
| C1' | C6' | C5' | C4' | 0.1° | 0.4° |
| C1' | C6' | C5' | H6' | 179.9° | 179.6° |
| C1' | C6' | C5' | H5' | 179.9° | 179.7° |
| C2' | C3' | C4' | H3' | 179.9° | 180.0° |
| C2' | C3' | C4' | C5' | 0.5° | 0.0° |
| C2' | C3' | C4' | H4' | 179.5° | 180.0° |
| H2' | C2' | C3' | C4' | 179.9° | 180.0° |
| H2' | C2' | C3' | H3' | 0.1° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.5° | 0.1° |
| C3' | C4' | C5' | H5' | 179.5° | 180.0° |
| H3' | C3' | C4' | C5' | 179.5° | 180.0° |
| H3' | C3' | C4' | H4' | 0.5° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | H6' | 179.9° | 180.0° |
| H4' | C4' | C5' | C6' | 179.5° | 179.8° |
| H4' | C4' | C5' | H5' | 0.5° | 0.0° |
| H5' | C5' | C6' | H6' | 0.1° | 0.2° |
| HN1 | N | HN2 | HN3 | 119.6° | 120.0° |
