THF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.33Å | Aromatic |
| N1 | C8A | sing | 1.38Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | NA2 | sing | 1.37Å | 1.47Å | |
| C2 | N3 | doub | 1.32Å | 1.20Å | Aromatic |
| NA2 | HN21 | sing | 0.97Å | 1.02Å | |
| NA2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.39Å | |
| C4 | C4A | sing | 1.41Å | 1.39Å | Aromatic |
| C4A | N5 | sing | 1.40Å | 1.34Å | |
| C4A | C8A | doub | 1.38Å | 1.38Å | Aromatic |
| N5 | C6 | sing | 1.47Å | 1.50Å | |
| N5 | CP1 | sing | 1.46Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C9 | sing | 1.53Å | 1.51Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | N8 | doub | 1.29Å | 1.35Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C8A | sing | 1.36Å | 1.36Å | |
| C9 | N10 | sing | 1.46Å | 1.47Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| N10 | C14 | sing | 1.39Å | 1.45Å | |
| N10 | HN0 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C | sing | 1.48Å | 1.47Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C | O | doub | 1.22Å | 1.24Å | |
| C | N | sing | 1.35Å | 1.36Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.47Å | |
| CA | CT | sing | 1.51Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.56Å | |
| CG | HG1 | sing | 1.09Å | 1.12Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | doub | 1.21Å | 1.25Å | |
| CD | OE2 | sing | 1.34Å | 1.25Å | |
| OE2 | HOE2 | sing | 0.97Å | 0.95Å | |
| CT | O1 | doub | 1.21Å | 1.25Å | |
| CT | O2 | sing | 1.34Å | 1.25Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CP1 | O3 | sing | 1.43Å | 1.45Å | |
| CP1 | HCP1 | sing | 1.09Å | 1.11Å | |
| CP1 | HCP2 | sing | 1.09Å | 1.12Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8A | 112.3° | 119.9° |
| C2 | N1 | HN1 | 111.2° | 120.1° |
| N1 | C2 | NA2 | 114.7° | 119.1° |
| N1 | C2 | N3 | 135.9° | 121.9° |
| C8A | N1 | HN1 | 111.1° | 120.0° |
| N1 | C8A | C4A | 117.8° | 118.5° |
| N1 | C8A | N8 | 120.8° | 121.5° |
| NA2 | C2 | N3 | 109.4° | 119.0° |
| C2 | NA2 | HN21 | 114.7° | 120.0° |
| C2 | NA2 | HN22 | 110.3° | 120.0° |
| C2 | N3 | C4 | 113.7° | 121.2° |
| HN21 | NA2 | HN22 | 110.3° | 120.0° |
| N3 | C4 | O4 | 124.3° | 120.4° |
| N3 | C4 | C4A | 117.1° | 119.1° |
| O4 | C4 | C4A | 118.6° | 120.5° |
| C4 | C4A | N5 | 124.4° | 122.0° |
| C4 | C4A | C8A | 120.6° | 119.3° |
| N5 | C4A | C8A | 110.7° | 118.7° |
| C4A | N5 | C6 | 114.7° | 117.0° |
| C4A | N5 | CP1 | 124.2° | 121.6° |
| C4A | C8A | N8 | 115.3° | 120.0° |
| C6 | N5 | CP1 | 118.8° | 121.5° |
| N5 | C6 | C7 | 108.2° | 108.7° |
| N5 | C6 | C9 | 111.6° | 109.7° |
| N5 | C6 | H6 | 110.1° | 109.6° |
| N5 | CP1 | O3 | 118.1° | 109.4° |
| N5 | CP1 | HCP1 | 109.1° | 109.5° |
| N5 | CP1 | HCP2 | 109.1° | 109.4° |
| C7 | C6 | C9 | 113.0° | 109.6° |
| C7 | C6 | H6 | 108.7° | 109.6° |
| C6 | C7 | N8 | 110.3° | 121.5° |
| C6 | C7 | H7 | 129.4° | 119.2° |
| C9 | C6 | H6 | 105.1° | 109.6° |
| C6 | C9 | N10 | 106.9° | 109.5° |
| C6 | C9 | H91 | 113.2° | 109.4° |
| C6 | C9 | H92 | 113.2° | 109.4° |
| N8 | C7 | H7 | 120.3° | 119.2° |
| C7 | N8 | C8A | 121.7° | 122.0° |
| N10 | C9 | H91 | 113.2° | 109.5° |
| N10 | C9 | H92 | 113.2° | 109.5° |
| C9 | N10 | C14 | 125.6° | 120.0° |
| C9 | N10 | HN0 | 106.5° | 120.0° |
| H91 | C9 | H92 | 97.3° | 109.5° |
| C14 | N10 | HN0 | 106.5° | 120.0° |
| N10 | C14 | C13 | 115.4° | 120.0° |
| N10 | C14 | C15 | 122.3° | 119.9° |
| C12 | C11 | C16 | 118.6° | 119.9° |
| C12 | C11 | C | 116.5° | 120.1° |
| C11 | C12 | C13 | 123.0° | 119.9° |
| C11 | C12 | H12 | 119.3° | 120.1° |
| C16 | C11 | C | 124.7° | 120.1° |
| C11 | C16 | C15 | 118.2° | 120.0° |
| C11 | C16 | H16 | 121.2° | 120.0° |
| C11 | C | O | 118.7° | 120.0° |
| C11 | C | N | 122.6° | 120.0° |
| C13 | C12 | H12 | 117.7° | 120.0° |
| C12 | C13 | C14 | 115.9° | 120.1° |
| C12 | C13 | H13 | 122.2° | 120.0° |
| C14 | C13 | H13 | 121.9° | 120.0° |
| C13 | C14 | C15 | 122.1° | 120.2° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C16 | C15 | H15 | 120.0° | 119.9° |
| C15 | C16 | H16 | 120.6° | 120.1° |
| O | C | N | 118.6° | 120.0° |
| C | N | CA | 121.0° | 120.1° |
| C | N | HN | 115.4° | 120.0° |
| CA | N | HN | 123.6° | 120.0° |
| N | CA | CB | 110.6° | 109.5° |
| N | CA | CT | 121.7° | 109.5° |
| N | CA | HA | 101.3° | 109.5° |
| CB | CA | CT | 115.5° | 109.5° |
| CB | CA | HA | 110.6° | 109.4° |
| CA | CB | CG | 110.6° | 109.5° |
| CA | CB | HB1 | 111.8° | 109.4° |
| CA | CB | HB2 | 111.7° | 109.5° |
| CT | CA | HA | 94.0° | 109.4° |
| CA | CT | O1 | 118.0° | 120.1° |
| CA | CT | O2 | 119.9° | 119.9° |
| CG | CB | HB1 | 111.8° | 109.4° |
| CG | CB | HB2 | 111.8° | 109.5° |
| CB | CG | CD | 117.9° | 109.5° |
| CB | CG | HG1 | 109.1° | 109.4° |
| CB | CG | HG2 | 109.1° | 109.5° |
| HB1 | CB | HB2 | 98.6° | 109.5° |
| CD | CG | HG1 | 109.2° | 109.5° |
| CD | CG | HG2 | 109.2° | 109.5° |
| CG | CD | OE1 | 118.4° | 120.0° |
| CG | CD | OE2 | 119.7° | 120.0° |
| HG1 | CG | HG2 | 100.9° | 109.4° |
| OE1 | CD | OE2 | 121.0° | 120.0° |
| CD | OE2 | HOE2 | 119.7° | 120.0° |
| O1 | CT | O2 | 120.6° | 120.0° |
| CT | O2 | HO2 | 119.9° | 120.0° |
| O3 | CP1 | HCP1 | 109.1° | 109.5° |
| O3 | CP1 | HCP2 | 109.1° | 109.5° |
| CP1 | O3 | HO3 | 118.1° | 106.8° |
| HCP1 | CP1 | HCP2 | 101.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8A | HN1 | 125.2° | 179.5° |
| N1 | C2 | NA2 | N3 | 178.8° | 179.7° |
| N1 | C2 | NA2 | HN21 | 180.0° | 179.8° |
| N1 | C2 | NA2 | HN22 | 54.7° | 0.6° |
| N1 | C2 | N3 | C4 | 11.5° | 0.1° |
| C2 | N1 | C8A | C4A | 11.2° | 0.9° |
| C2 | N1 | C8A | N8 | 162.5° | 179.0° |
| C8A | N1 | C2 | NA2 | 167.7° | 179.7° |
| C8A | N1 | C2 | N3 | 10.7° | 0.6° |
| N1 | C8A | C4A | C4 | 15.6° | 0.8° |
| N1 | C8A | C4A | N5 | 142.0° | 178.8° |
| N1 | C8A | C4A | N8 | 152.9° | 180.0° |
| N1 | C8A | N8 | C7 | 165.4° | 164.7° |
| HN1 | N1 | C2 | NA2 | 67.1° | 0.3° |
| HN1 | N1 | C2 | N3 | 114.5° | 180.0° |
| HN1 | N1 | C8A | C4A | 114.1° | 179.6° |
| HN1 | N1 | C8A | N8 | 37.3° | 0.4° |
| C2 | NA2 | HN21 | HN22 | 125.2° | 179.6° |
| NA2 | C2 | N3 | C4 | 167.0° | 179.8° |
| N3 | C2 | NA2 | HN21 | 1.1° | 0.0° |
| N3 | C2 | NA2 | HN22 | 124.1° | 179.7° |
| C2 | N3 | C4 | O4 | 166.0° | 179.9° |
| C2 | N3 | C4 | C4A | 12.7° | 0.1° |
| N3 | C4 | O4 | C4A | 178.8° | 180.0° |
| N3 | C4 | C4A | N5 | 138.3° | 179.3° |
| N3 | C4 | C4A | C8A | 16.2° | 0.4° |
| O4 | C4 | C4A | N5 | 42.9° | 0.7° |
| O4 | C4 | C4A | C8A | 162.7° | 179.6° |
| C4 | C4A | N5 | C8A | 156.6° | 179.7° |
| C4 | C4A | N5 | C6 | 146.4° | 152.0° |
| C4 | C4A | N5 | CP1 | 51.5° | 28.0° |
| C4 | C4A | C8A | N8 | 168.6° | 179.1° |
| C4A | N5 | C6 | CP1 | 163.1° | 180.0° |
| C4A | N5 | C6 | C7 | 53.1° | 39.3° |
| C4A | N5 | C6 | C9 | 71.8° | 80.5° |
| C4A | N5 | C6 | H6 | 171.9° | 159.1° |
| N5 | C4A | C8A | N8 | 10.9° | 1.2° |
| C4A | N5 | CP1 | O3 | 43.8° | 86.1° |
| C4A | N5 | CP1 | HCP1 | 81.5° | 153.9° |
| C4A | N5 | CP1 | HCP2 | 169.1° | 33.9° |
| C8A | C4A | N5 | C6 | 57.0° | 27.7° |
| C8A | C4A | N5 | CP1 | 105.1° | 152.4° |
| C4A | C8A | N8 | C7 | 42.5° | 15.3° |
| N5 | C6 | C7 | C9 | 124.1° | 119.9° |
| N5 | C6 | C7 | H6 | 119.6° | 119.8° |
| N5 | C6 | C9 | H6 | 119.4° | 120.4° |
| N5 | C6 | C7 | N8 | 3.1° | 27.0° |
| N5 | C6 | C7 | H7 | 177.0° | 153.0° |
| N5 | C6 | C9 | N10 | 22.8° | 60.7° |
| N5 | C6 | C9 | H91 | 102.5° | 59.3° |
| N5 | C6 | C9 | H92 | 148.1° | 179.3° |
| C6 | N5 | CP1 | O3 | 117.6° | 93.8° |
| C6 | N5 | CP1 | HCP1 | 117.1° | 26.1° |
| C6 | N5 | CP1 | HCP2 | 7.7° | 146.1° |
| CP1 | N5 | C6 | C7 | 110.0° | 140.7° |
| CP1 | N5 | C6 | C9 | 125.1° | 99.5° |
| CP1 | N5 | C6 | H6 | 8.7° | 20.9° |
| N5 | CP1 | O3 | HCP1 | 125.3° | 120.0° |
| N5 | CP1 | O3 | HCP2 | 125.2° | 120.0° |
| N5 | CP1 | HCP1 | HCP2 | 114.8° | 120.0° |
| N5 | CP1 | O3 | HO3 | 180.0° | 180.0° |
| C7 | C6 | C9 | H6 | 118.4° | 120.3° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C8A | 43.2° | 0.6° |
| C7 | C6 | C9 | N10 | 145.1° | 180.0° |
| C7 | C6 | C9 | H91 | 19.8° | 60.0° |
| C7 | C6 | C9 | H92 | 89.7° | 60.0° |
| C9 | C6 | C7 | N8 | 121.1° | 92.9° |
| C9 | C6 | C7 | H7 | 58.9° | 87.1° |
| C6 | C9 | N10 | H91 | 125.3° | 120.0° |
| C6 | C9 | N10 | H92 | 125.2° | 120.0° |
| C6 | C9 | H91 | H92 | 119.1° | 119.9° |
| C6 | C9 | N10 | C14 | 155.9° | 180.0° |
| C6 | C9 | N10 | HN0 | 30.7° | 0.0° |
| H6 | C6 | C7 | N8 | 122.7° | 146.8° |
| H6 | C6 | C7 | H7 | 57.3° | 33.2° |
| H6 | C6 | C9 | N10 | 96.6° | 59.7° |
| H6 | C6 | C9 | H91 | 138.2° | 179.7° |
| H6 | C6 | C9 | H92 | 28.7° | 60.3° |
| H7 | C7 | N8 | C8A | 136.8° | 179.3° |
| N10 | C9 | H91 | H92 | 119.1° | 120.0° |
| C9 | N10 | C14 | HN0 | 125.3° | 180.0° |
| C9 | N10 | C14 | C13 | 168.1° | 180.0° |
| C9 | N10 | C14 | C15 | 6.1° | 0.3° |
| H91 | C9 | N10 | C14 | 30.6° | 60.0° |
| H91 | C9 | N10 | HN0 | 94.6° | 120.0° |
| H92 | C9 | N10 | C14 | 78.8° | 60.0° |
| H92 | C9 | N10 | HN0 | 155.9° | 119.9° |
| N10 | C14 | C13 | C12 | 157.6° | 180.0° |
| N10 | C14 | C13 | C15 | 174.3° | 179.8° |
| N10 | C14 | C13 | H13 | 22.3° | 0.0° |
| N10 | C14 | C15 | C16 | 165.3° | 179.7° |
| N10 | C14 | C15 | H15 | 14.6° | 0.3° |
| HN0 | N10 | C14 | C13 | 66.6° | 0.0° |
| HN0 | N10 | C14 | C15 | 119.2° | 179.8° |
| C12 | C11 | C16 | C | 176.8° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 11.8° | 0.1° |
| C11 | C12 | C13 | H13 | 168.3° | 179.9° |
| C12 | C11 | C16 | C15 | 9.7° | 0.2° |
| C12 | C11 | C16 | H16 | 170.3° | 180.0° |
| C12 | C11 | C | O | 23.7° | 0.0° |
| C12 | C11 | C | N | 153.8° | 179.9° |
| C16 | C11 | C12 | C13 | 1.2° | 0.1° |
| C16 | C11 | C12 | H12 | 178.8° | 180.0° |
| C11 | C16 | C15 | C14 | 5.2° | 0.4° |
| C11 | C16 | C15 | H16 | 180.0° | 179.8° |
| C11 | C16 | C15 | H15 | 174.8° | 179.9° |
| C16 | C11 | C | O | 159.5° | 179.9° |
| C16 | C11 | C | N | 23.0° | 0.0° |
| C | C11 | C12 | C13 | 175.8° | 180.0° |
| C | C11 | C12 | H12 | 4.1° | 0.0° |
| C | C11 | C16 | C15 | 167.0° | 179.8° |
| C | C11 | C16 | H16 | 12.9° | 0.1° |
| C11 | C | O | N | 177.5° | 179.9° |
| C11 | C | N | CA | 152.6° | 180.0° |
| C11 | C | N | HN | 27.4° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 16.6° | 0.2° |
| H12 | C12 | C13 | C14 | 168.2° | 180.0° |
| H12 | C12 | C13 | H13 | 11.8° | 0.0° |
| C13 | C14 | C15 | C16 | 8.5° | 0.5° |
| C13 | C14 | C15 | H15 | 171.5° | 180.0° |
| H13 | C13 | C14 | C15 | 163.4° | 179.8° |
| C14 | C15 | C16 | H15 | 179.9° | 179.5° |
| C14 | C15 | C16 | H16 | 174.9° | 179.7° |
| H15 | C15 | C16 | H16 | 5.2° | 0.2° |
| O | C | N | CA | 30.0° | 0.1° |
| O | C | N | HN | 150.0° | 180.0° |
| C | N | CA | HN | 180.0° | 179.9° |
| C | N | CA | CB | 93.0° | 150.0° |
| C | N | CA | CT | 126.4° | 89.9° |
| C | N | CA | HA | 24.4° | 30.1° |
| N | CA | CB | CT | 143.3° | 120.1° |
| N | CA | CB | HA | 111.5° | 120.0° |
| N | CA | CT | HA | 106.0° | 120.0° |
| N | CA | CB | CG | 101.1° | 59.9° |
| N | CA | CB | HB1 | 24.2° | 60.0° |
| N | CA | CB | HB2 | 133.6° | 180.0° |
| N | CA | CT | O1 | 104.7° | 149.9° |
| N | CA | CT | O2 | 89.2° | 30.0° |
| HN | N | CA | CB | 87.1° | 30.1° |
| HN | N | CA | CT | 53.6° | 90.0° |
| HN | N | CA | HA | 155.6° | 150.0° |
| CB | CA | CT | HA | 115.1° | 119.9° |
| CA | CB | CG | HB1 | 125.3° | 119.9° |
| CA | CB | CG | HB2 | 125.2° | 120.1° |
| CA | CB | HB1 | HB2 | 117.6° | 120.0° |
| CA | CB | CG | CD | 136.5° | 179.9° |
| CA | CB | CG | HG1 | 98.2° | 60.0° |
| CA | CB | CG | HG2 | 11.3° | 59.9° |
| CB | CA | CT | O1 | 116.4° | 89.9° |
| CB | CA | CT | O2 | 49.7° | 90.1° |
| CT | CA | CB | CG | 115.6° | 180.0° |
| CT | CA | CB | HB1 | 119.1° | 60.1° |
| CT | CA | CB | HB2 | 9.7° | 59.9° |
| CA | CT | O1 | O2 | 166.0° | 180.0° |
| CA | CT | O2 | HO2 | 180.0° | 180.0° |
| HA | CA | CB | CG | 10.4° | 60.1° |
| HA | CA | CB | HB1 | 135.7° | 180.0° |
| HA | CA | CB | HB2 | 114.9° | 60.0° |
| HA | CA | CT | O1 | 1.2° | 29.9° |
| HA | CA | CT | O2 | 164.8° | 150.0° |
| CG | CB | HB1 | HB2 | 117.7° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.2° | 120.0° |
| CB | CG | HG1 | HG2 | 114.9° | 120.0° |
| CB | CG | CD | OE1 | 152.8° | 0.0° |
| CB | CG | CD | OE2 | 38.0° | 179.9° |
| HB1 | CB | CG | CD | 11.2° | 60.0° |
| HB1 | CB | CG | HG1 | 136.5° | 179.9° |
| HB1 | CB | CG | HG2 | 114.0° | 60.0° |
| HB2 | CB | CG | CD | 98.2° | 60.0° |
| HB2 | CB | CG | HG1 | 27.1° | 60.1° |
| HB2 | CB | CG | HG2 | 136.5° | 180.0° |
| CD | CG | HG1 | HG2 | 115.0° | 120.0° |
| CG | CD | OE1 | OE2 | 169.1° | 179.9° |
| CG | CD | OE2 | HOE2 | 180.0° | 180.0° |
| HG1 | CG | CD | OE1 | 27.5° | 120.0° |
| HG1 | CG | CD | OE2 | 163.3° | 60.0° |
| HG2 | CG | CD | OE1 | 82.0° | 120.1° |
| HG2 | CG | CD | OE2 | 87.2° | 60.0° |
| OE1 | CD | OE2 | HOE2 | 11.1° | 0.0° |
| O1 | CT | O2 | HO2 | 14.3° | 0.1° |
| O3 | CP1 | HCP1 | HCP2 | 114.9° | 120.1° |
| HCP1 | CP1 | O3 | HO3 | 54.7° | 60.0° |
| HCP2 | CP1 | O3 | HO3 | 54.8° | 60.0° |
