THG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.36Å | 1.41Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.40Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.39Å | |
| N1 | C8A | sing | 1.34Å | 1.35Å | Aromatic |
| C8A | C4A | doub | 1.39Å | 1.39Å | Aromatic |
| C8A | N8 | sing | 1.39Å | 1.40Å | |
| C4A | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4A | N5 | sing | 1.41Å | 1.42Å | |
| C4 | O4 | doub | 1.22Å | 1.24Å | |
| N8 | C7 | sing | 1.47Å | 1.48Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C7 | C6 | sing | 1.54Å | 1.54Å | |
| C7 | HC71 | sing | 1.09Å | 1.11Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C6 | N5 | sing | 1.47Å | 1.47Å | |
| C6 | C9 | sing | 1.53Å | 1.51Å | |
| C6 | HC6 | sing | 1.09Å | 1.12Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| C9 | N10 | sing | 1.46Å | 1.48Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| N10 | C4' | sing | 1.39Å | 1.42Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C4' | C3' | doub | 1.39Å | 1.42Å | Aromatic |
| C4' | C5' | sing | 1.39Å | 1.41Å | Aromatic |
| C3' | C2' | sing | 1.37Å | 1.40Å | Aromatic |
| C3' | HC3 | sing | 1.08Å | 1.10Å | |
| C2' | C1' | doub | 1.40Å | 1.42Å | Aromatic |
| C2' | HC2 | sing | 1.08Å | 1.10Å | |
| C1' | C6' | sing | 1.40Å | 1.41Å | Aromatic |
| C1' | C11 | sing | 1.48Å | 1.47Å | |
| C6' | C5' | doub | 1.38Å | 1.39Å | Aromatic |
| C6' | HC61 | sing | 1.08Å | 1.10Å | |
| C5' | HC5 | sing | 1.08Å | 1.10Å | |
| C11 | N | sing | 1.35Å | 1.38Å | |
| C11 | O11 | doub | 1.22Å | 1.24Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HCA | sing | 1.09Å | 1.12Å | |
| C | OX2 | sing | 1.34Å | 1.24Å | |
| C | OX1 | doub | 1.21Å | 1.24Å | |
| OX2 | HX2 | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HCB1 | sing | 1.09Å | 1.12Å | |
| CB | HCB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.52Å | |
| CG | HCG1 | sing | 1.09Å | 1.12Å | |
| CG | HCG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | doub | 1.21Å | 1.24Å | |
| CD | OE2 | sing | 1.34Å | 1.24Å | |
| OE2 | HE2 | sing | 0.97Å | 0.95Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 121.2° | 120.1° |
| C2 | N3 | HN3 | 119.7° | 119.9° |
| N3 | C2 | N1 | 122.3° | 121.6° |
| N3 | C2 | N2 | 115.8° | 119.2° |
| C4 | N3 | HN3 | 119.1° | 120.0° |
| N3 | C4 | C4A | 114.5° | 118.5° |
| N3 | C4 | O4 | 119.3° | 120.7° |
| N1 | C2 | N2 | 121.9° | 119.2° |
| C2 | N1 | C8A | 118.2° | 121.0° |
| C2 | N2 | HN21 | 109.9° | 120.0° |
| C2 | N2 | HN22 | 115.8° | 120.0° |
| N1 | C8A | C4A | 122.1° | 119.6° |
| N1 | C8A | N8 | 117.2° | 120.5° |
| C4A | C8A | N8 | 120.7° | 119.8° |
| C8A | C4A | C4 | 121.5° | 119.1° |
| C8A | C4A | N5 | 121.1° | 120.1° |
| C8A | N8 | C7 | 119.8° | 119.1° |
| C8A | N8 | HN8 | 108.5° | 120.5° |
| C4 | C4A | N5 | 117.4° | 120.8° |
| C4A | C4 | O4 | 126.2° | 120.8° |
| C4A | N5 | C6 | 118.2° | 118.5° |
| C4A | N5 | HN5 | 109.1° | 120.8° |
| C7 | N8 | HN8 | 108.5° | 120.4° |
| N8 | C7 | C6 | 112.3° | 108.3° |
| N8 | C7 | HC71 | 111.2° | 109.7° |
| N8 | C7 | HC72 | 111.1° | 109.7° |
| C6 | C7 | HC71 | 111.1° | 109.7° |
| C6 | C7 | HC72 | 111.1° | 109.7° |
| C7 | C6 | N5 | 110.5° | 108.0° |
| C7 | C6 | C9 | 111.9° | 109.7° |
| C7 | C6 | HC6 | 105.7° | 109.8° |
| HC71 | C7 | HC72 | 99.2° | 109.7° |
| N5 | C6 | C9 | 104.7° | 109.7° |
| N5 | C6 | HC6 | 112.8° | 109.8° |
| C6 | N5 | HN5 | 109.0° | 120.7° |
| C9 | C6 | HC6 | 111.4° | 109.7° |
| C6 | C9 | N10 | 105.5° | 109.5° |
| C6 | C9 | HC91 | 113.7° | 109.5° |
| C6 | C9 | HC92 | 113.7° | 109.5° |
| N10 | C9 | HC91 | 113.7° | 109.5° |
| N10 | C9 | HC92 | 113.7° | 109.5° |
| C9 | N10 | C4' | 118.9° | 120.0° |
| C9 | N10 | H10 | 108.9° | 119.9° |
| HC91 | C9 | HC92 | 96.8° | 109.5° |
| C4' | N10 | H10 | 108.8° | 120.1° |
| N10 | C4' | C3' | 118.9° | 119.9° |
| N10 | C4' | C5' | 120.3° | 119.9° |
| C3' | C4' | C5' | 120.8° | 120.2° |
| C4' | C3' | C2' | 119.4° | 120.1° |
| C4' | C3' | HC3 | 120.9° | 120.0° |
| C4' | C5' | C6' | 119.3° | 120.0° |
| C4' | C5' | HC5 | 121.1° | 120.0° |
| C2' | C3' | HC3 | 119.7° | 120.0° |
| C3' | C2' | C1' | 119.1° | 119.9° |
| C3' | C2' | HC2 | 119.9° | 120.1° |
| C1' | C2' | HC2 | 121.0° | 120.0° |
| C2' | C1' | C6' | 120.9° | 119.8° |
| C2' | C1' | C11 | 121.6° | 120.1° |
| C6' | C1' | C11 | 117.5° | 120.1° |
| C1' | C6' | C5' | 119.9° | 120.0° |
| C1' | C6' | HC61 | 120.7° | 120.0° |
| C1' | C11 | N | 116.7° | 120.0° |
| C1' | C11 | O11 | 122.5° | 120.0° |
| C5' | C6' | HC61 | 119.4° | 120.0° |
| C6' | C5' | HC5 | 119.6° | 120.0° |
| N | C11 | O11 | 120.8° | 120.0° |
| C11 | N | CA | 119.8° | 120.0° |
| C11 | N | HN | 116.7° | 120.0° |
| CA | N | HN | 123.5° | 120.0° |
| N | CA | C | 110.7° | 109.4° |
| N | CA | CB | 110.1° | 109.5° |
| N | CA | HCA | 108.8° | 109.5° |
| C | CA | CB | 111.3° | 109.5° |
| C | CA | HCA | 107.5° | 109.4° |
| CA | C | OX2 | 119.0° | 120.0° |
| CA | C | OX1 | 117.2° | 120.1° |
| CB | CA | HCA | 108.3° | 109.5° |
| CA | CB | CG | 111.9° | 109.5° |
| CA | CB | HCB1 | 111.3° | 109.5° |
| CA | CB | HCB2 | 111.3° | 109.4° |
| OX2 | C | OX1 | 123.8° | 119.9° |
| C | OX2 | HX2 | 119.0° | 120.0° |
| CG | CB | HCB1 | 111.3° | 109.5° |
| CG | CB | HCB2 | 111.3° | 109.5° |
| CB | CG | CD | 111.2° | 109.5° |
| CB | CG | HCG1 | 111.6° | 109.5° |
| CB | CG | HCG2 | 111.6° | 109.5° |
| HCB1 | CB | HCB2 | 99.1° | 109.5° |
| CD | CG | HCG1 | 111.6° | 109.4° |
| CD | CG | HCG2 | 111.6° | 109.5° |
| CG | CD | OE1 | 118.8° | 120.0° |
| CG | CD | OE2 | 116.8° | 120.0° |
| HCG1 | CG | HCG2 | 98.8° | 109.5° |
| OE1 | CD | OE2 | 124.4° | 120.0° |
| CD | OE2 | HE2 | 116.9° | 120.1° |
| HN21 | N2 | HN22 | 109.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N3 | C4 | HN3 | 180.0° | 179.6° |
| N3 | C2 | N1 | N2 | 179.6° | 179.8° |
| N3 | C2 | N1 | C8A | 0.1° | 0.3° |
| C2 | N3 | C4 | C4A | 4.4° | 0.4° |
| C2 | N3 | C4 | O4 | 176.1° | 179.8° |
| N3 | C2 | N2 | HN21 | 54.7° | 179.7° |
| N3 | C2 | N2 | HN22 | 180.0° | 0.5° |
| C4 | N3 | C2 | N1 | 1.7° | 0.4° |
| C4 | N3 | C2 | N2 | 178.0° | 179.8° |
| N3 | C4 | C4A | C8A | 6.1° | 0.3° |
| N3 | C4 | C4A | O4 | 179.4° | 179.8° |
| N3 | C4 | C4A | N5 | 174.6° | 179.7° |
| HN3 | N3 | C2 | N1 | 178.3° | 180.0° |
| HN3 | N3 | C2 | N2 | 2.1° | 0.3° |
| HN3 | N3 | C4 | C4A | 175.5° | 180.0° |
| HN3 | N3 | C4 | O4 | 3.9° | 0.2° |
| C2 | N1 | C8A | C4A | 1.8° | 0.1° |
| C2 | N1 | C8A | N8 | 178.2° | 179.7° |
| N1 | C2 | N2 | HN21 | 124.9° | 0.1° |
| N1 | C2 | N2 | HN22 | 0.4° | 179.7° |
| N2 | C2 | N1 | C8A | 179.4° | 179.9° |
| C2 | N2 | HN21 | HN22 | 128.6° | 179.8° |
| N1 | C8A | C4A | N8 | 180.0° | 179.8° |
| N1 | C8A | C4A | C4 | 5.0° | 0.2° |
| N1 | C8A | C4A | N5 | 175.6° | 179.8° |
| N1 | C8A | N8 | C7 | 175.9° | 162.9° |
| N1 | C8A | N8 | HN8 | 50.6° | 17.0° |
| C8A | C4A | C4 | N5 | 179.4° | 180.0° |
| C8A | C4A | C4 | O4 | 174.5° | 179.9° |
| C4A | C8A | N8 | C7 | 4.1° | 17.3° |
| C4A | C8A | N8 | HN8 | 129.3° | 162.8° |
| C8A | C4A | N5 | C6 | 15.9° | 16.0° |
| C8A | C4A | N5 | HN5 | 141.1° | 163.9° |
| N8 | C8A | C4A | C4 | 174.9° | 179.6° |
| N8 | C8A | C4A | N5 | 4.4° | 0.4° |
| C8A | N8 | C7 | HN8 | 125.3° | 179.8° |
| C8A | N8 | C7 | C6 | 30.2° | 45.7° |
| C8A | N8 | C7 | HC71 | 95.1° | 74.0° |
| C8A | N8 | C7 | HC72 | 155.4° | 165.4° |
| C4 | C4A | N5 | C6 | 164.8° | 164.0° |
| C4 | C4A | N5 | HN5 | 39.5° | 16.0° |
| N5 | C4A | C4 | O4 | 4.8° | 0.1° |
| C4A | N5 | C6 | C7 | 40.9° | 44.1° |
| C4A | N5 | C6 | HN5 | 125.3° | 180.0° |
| C4A | N5 | C6 | C9 | 79.7° | 75.5° |
| C4A | N5 | C6 | HC6 | 159.0° | 163.8° |
| N8 | C7 | C6 | HC71 | 125.2° | 119.8° |
| N8 | C7 | C6 | HC72 | 125.2° | 119.7° |
| N8 | C7 | HC71 | HC72 | 117.1° | 120.6° |
| N8 | C7 | C6 | N5 | 46.8° | 56.3° |
| N8 | C7 | C6 | C9 | 69.5° | 63.3° |
| N8 | C7 | C6 | HC6 | 169.1° | 176.0° |
| HN8 | N8 | C7 | C6 | 155.4° | 134.4° |
| HN8 | N8 | C7 | HC71 | 30.2° | 105.9° |
| HN8 | N8 | C7 | HC72 | 79.3° | 14.7° |
| C6 | C7 | HC71 | HC72 | 117.0° | 120.5° |
| C7 | C6 | N5 | C9 | 120.7° | 119.6° |
| C7 | C6 | N5 | HC6 | 118.1° | 119.7° |
| C7 | C6 | C9 | HC6 | 118.1° | 120.8° |
| C7 | C6 | N5 | HN5 | 166.2° | 135.9° |
| C7 | C6 | C9 | N10 | 167.4° | 178.6° |
| C7 | C6 | C9 | HC91 | 67.3° | 58.6° |
| C7 | C6 | C9 | HC92 | 42.2° | 61.4° |
| HC71 | C7 | C6 | N5 | 78.4° | 63.4° |
| HC71 | C7 | C6 | C9 | 165.3° | 177.0° |
| HC71 | C7 | C6 | HC6 | 43.9° | 56.3° |
| HC72 | C7 | C6 | N5 | 172.0° | 176.0° |
| HC72 | C7 | C6 | C9 | 55.8° | 56.4° |
| HC72 | C7 | C6 | HC6 | 65.7° | 64.3° |
| N5 | C6 | C9 | HC6 | 122.2° | 120.7° |
| N5 | C6 | C9 | N10 | 47.7° | 60.0° |
| N5 | C6 | C9 | HC91 | 173.0° | 60.0° |
| N5 | C6 | C9 | HC92 | 77.6° | 180.0° |
| C9 | C6 | N5 | HN5 | 45.5° | 104.5° |
| C6 | C9 | N10 | HC91 | 125.3° | 120.0° |
| C6 | C9 | N10 | HC92 | 125.3° | 120.0° |
| C6 | C9 | HC91 | HC92 | 119.6° | 120.0° |
| C6 | C9 | N10 | C4' | 129.5° | 180.0° |
| C6 | C9 | N10 | H10 | 4.2° | 0.0° |
| HC6 | C6 | N5 | HN5 | 75.7° | 16.2° |
| HC6 | C6 | C9 | N10 | 74.5° | 60.7° |
| HC6 | C6 | C9 | HC91 | 50.8° | 179.3° |
| HC6 | C6 | C9 | HC92 | 160.3° | 59.3° |
| N10 | C9 | HC91 | HC92 | 119.6° | 120.0° |
| C9 | N10 | C4' | H10 | 125.3° | 180.0° |
| C9 | N10 | C4' | C3' | 177.8° | 180.0° |
| C9 | N10 | C4' | C5' | 1.3° | 0.3° |
| HC91 | C9 | N10 | C4' | 105.2° | 60.0° |
| HC91 | C9 | N10 | H10 | 129.5° | 120.0° |
| HC92 | C9 | N10 | C4' | 4.2° | 60.0° |
| HC92 | C9 | N10 | H10 | 121.0° | 120.0° |
| N10 | C4' | C3' | C5' | 179.0° | 179.7° |
| N10 | C4' | C3' | C2' | 172.6° | 180.0° |
| N10 | C4' | C3' | HC3 | 7.4° | 0.0° |
| N10 | C4' | C5' | C6' | 172.7° | 179.8° |
| N10 | C4' | C5' | HC5 | 7.4° | 0.3° |
| H10 | N10 | C4' | C3' | 57.0° | 0.0° |
| H10 | N10 | C4' | C5' | 124.0° | 179.7° |
| C4' | C3' | C2' | HC3 | 180.0° | 180.0° |
| C4' | C3' | C2' | C1' | 0.4° | 0.0° |
| C4' | C3' | C2' | HC2 | 179.6° | 180.0° |
| C3' | C4' | C5' | C6' | 6.3° | 0.6° |
| C3' | C4' | C5' | HC5 | 173.6° | 180.0° |
| C5' | C4' | C3' | C2' | 6.4° | 0.3° |
| C5' | C4' | C3' | HC3 | 173.6° | 179.7° |
| C4' | C5' | C6' | C1' | 0.2° | 0.5° |
| C4' | C5' | C6' | HC5 | 180.0° | 179.4° |
| C4' | C5' | C6' | HC61 | 179.9° | 179.6° |
| C3' | C2' | C1' | HC2 | 180.0° | 180.0° |
| C3' | C2' | C1' | C6' | 5.8° | 0.1° |
| C3' | C2' | C1' | C11 | 173.8° | 180.0° |
| HC3 | C3' | C2' | C1' | 179.6° | 180.0° |
| HC3 | C3' | C2' | HC2 | 0.4° | 0.0° |
| C2' | C1' | C6' | C11 | 179.6° | 180.0° |
| C2' | C1' | C6' | C5' | 5.9° | 0.2° |
| C2' | C1' | C6' | HC61 | 174.1° | 180.0° |
| C2' | C1' | C11 | N | 2.1° | 180.0° |
| C2' | C1' | C11 | O11 | 176.0° | 0.0° |
| HC2 | C2' | C1' | C6' | 174.2° | 180.0° |
| HC2 | C2' | C1' | C11 | 6.2° | 0.0° |
| C1' | C6' | C5' | HC61 | 180.0° | 179.8° |
| C1' | C6' | C5' | HC5 | 179.8° | 179.9° |
| C6' | C1' | C11 | N | 178.4° | 0.0° |
| C6' | C1' | C11 | O11 | 3.6° | 180.0° |
| C11 | C1' | C6' | C5' | 173.6° | 179.8° |
| C11 | C1' | C6' | HC61 | 6.4° | 0.1° |
| C1' | C11 | N | O11 | 178.1° | 180.0° |
| C1' | C11 | N | CA | 177.2° | 180.0° |
| C1' | C11 | N | HN | 2.8° | 0.1° |
| HC61 | C6' | C5' | HC5 | 0.2° | 0.2° |
| C11 | N | CA | HN | 180.0° | 179.9° |
| C11 | N | CA | C | 157.7° | 90.0° |
| C11 | N | CA | CB | 78.8° | 150.0° |
| C11 | N | CA | HCA | 39.7° | 29.9° |
| O11 | C11 | N | CA | 0.9° | 0.1° |
| O11 | C11 | N | HN | 179.1° | 180.0° |
| N | CA | C | CB | 122.8° | 120.0° |
| N | CA | C | HCA | 118.8° | 120.0° |
| N | CA | CB | HCA | 118.8° | 120.1° |
| N | CA | C | OX2 | 12.5° | 30.0° |
| N | CA | C | OX1 | 169.8° | 150.1° |
| N | CA | CB | CG | 60.2° | 60.0° |
| N | CA | CB | HCB1 | 65.1° | 60.0° |
| N | CA | CB | HCB2 | 174.6° | 180.0° |
| HN | N | CA | C | 22.3° | 90.1° |
| HN | N | CA | CB | 101.2° | 29.9° |
| HN | N | CA | HCA | 140.3° | 149.9° |
| C | CA | CB | HCA | 118.0° | 120.0° |
| CA | C | OX2 | OX1 | 177.5° | 180.0° |
| CA | C | OX2 | HX2 | 180.0° | 180.0° |
| C | CA | CB | CG | 63.0° | 180.0° |
| C | CA | CB | HCB1 | 171.8° | 60.0° |
| C | CA | CB | HCB2 | 62.3° | 60.0° |
| CB | CA | C | OX2 | 110.3° | 90.0° |
| CB | CA | C | OX1 | 67.4° | 90.0° |
| CA | CB | CG | HCB1 | 125.3° | 120.0° |
| CA | CB | CG | HCB2 | 125.2° | 120.0° |
| CA | CB | HCB1 | HCB2 | 117.2° | 120.0° |
| CA | CB | CG | CD | 178.2° | 180.0° |
| CA | CB | CG | HCG1 | 52.9° | 60.0° |
| CA | CB | CG | HCG2 | 56.6° | 60.0° |
| HCA | CA | C | OX2 | 131.3° | 150.0° |
| HCA | CA | C | OX1 | 51.0° | 30.0° |
| HCA | CA | CB | CG | 179.0° | 60.0° |
| HCA | CA | CB | HCB1 | 53.8° | 179.9° |
| HCA | CA | CB | HCB2 | 55.7° | 60.0° |
| OX1 | C | OX2 | HX2 | 2.5° | 0.0° |
| CG | CB | HCB1 | HCB2 | 117.2° | 120.0° |
| CB | CG | CD | HCG1 | 125.3° | 120.0° |
| CB | CG | CD | HCG2 | 125.2° | 120.0° |
| CB | CG | HCG1 | HCG2 | 117.5° | 120.0° |
| CB | CG | CD | OE1 | 72.0° | 0.0° |
| CB | CG | CD | OE2 | 108.1° | 179.9° |
| HCB1 | CB | CG | CD | 56.5° | 60.0° |
| HCB1 | CB | CG | HCG1 | 178.2° | 180.0° |
| HCB1 | CB | CG | HCG2 | 68.7° | 60.0° |
| HCB2 | CB | CG | CD | 53.0° | 60.0° |
| HCB2 | CB | CG | HCG1 | 72.3° | 59.9° |
| HCB2 | CB | CG | HCG2 | 178.2° | NaN° |
| CD | CG | HCG1 | HCG2 | 117.5° | 120.0° |
| CG | CD | OE1 | OE2 | 179.9° | 179.9° |
| CG | CD | OE2 | HE2 | 180.0° | 180.0° |
| HCG1 | CG | CD | OE1 | 162.7° | 120.0° |
| HCG1 | CG | CD | OE2 | 17.2° | 60.1° |
| HCG2 | CG | CD | OE1 | 53.2° | 120.0° |
| HCG2 | CG | CD | OE2 | 126.7° | 59.9° |
| OE1 | CD | OE2 | HE2 | 0.1° | 0.1° |
