JH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.24Å | |
| C1 | O1 | sing | 1.35Å | 1.39Å | |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| O1 | CM | sing | 1.45Å | 1.44Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CM | HMB | sing | 1.09Å | 1.10Å | |
| C2 | C3 | doub | 1.33Å | 1.35Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C3' | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C3' | H3'A | sing | 1.09Å | 1.10Å | |
| C3' | H3'B | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | C7 | doub | 1.31Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C7' | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7' | H7' | sing | 1.09Å | 1.10Å | |
| C7' | H7'A | sing | 1.09Å | 1.10Å | |
| C7' | H7'B | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | CA | sing | 1.53Å | 1.54Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| CA | O3 | sing | 1.43Å | 1.45Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| O3 | CB | sing | 1.43Å | 1.45Å | |
| CB | CB' | sing | 1.53Å | 1.54Å | |
| CB | CC | sing | 1.53Å | 1.54Å | |
| CB' | HB' | sing | 1.09Å | 1.10Å | |
| CB' | HB'A | sing | 1.09Å | 1.10Å | |
| CB' | HB'B | sing | 1.09Å | 1.10Å | |
| CC | HC | sing | 1.09Å | 1.10Å | |
| CC | HCA | sing | 1.09Å | 1.10Å | |
| CC | HCB | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | O1 | 125.3° | 120.0° |
| O2 | C1 | C2 | 124.1° | 120.0° |
| O1 | C1 | C2 | 110.6° | 120.0° |
| C1 | O1 | CM | 118.1° | 117.0° |
| C1 | C2 | C3 | 129.5° | 120.0° |
| C1 | C2 | H2 | 115.2° | 120.0° |
| O1 | CM | HM | 109.5° | 109.5° |
| O1 | CM | HMA | 109.5° | 109.5° |
| O1 | CM | HMB | 109.4° | 109.5° |
| HM | CM | HMA | 109.4° | 109.4° |
| HM | CM | HMB | 109.4° | 109.5° |
| HMA | CM | HMB | 109.5° | 109.5° |
| C3 | C2 | H2 | 115.2° | 120.0° |
| C2 | C3 | C3' | 123.9° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3' | C3 | C4 | 116.2° | 120.0° |
| C3 | C3' | H3' | 109.5° | 109.4° |
| C3 | C3' | H3'A | 109.4° | 109.5° |
| C3 | C3' | H3'B | 109.4° | 109.5° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C3 | C4 | H4 | 108.4° | 109.5° |
| C3 | C4 | H4A | 107.7° | 109.5° |
| H3' | C3' | H3'A | 109.5° | 109.5° |
| H3' | C3' | H3'B | 109.5° | 109.5° |
| H3'A | C3' | H3'B | 109.5° | 109.4° |
| C5 | C4 | H4 | 108.4° | 109.4° |
| C5 | C4 | H4A | 107.7° | 109.5° |
| C4 | C5 | C6 | 112.2° | 109.5° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C4 | C5 | H5A | 108.0° | 109.5° |
| H4 | C4 | H4A | 111.9° | 109.4° |
| C6 | C5 | H5 | 108.6° | 109.4° |
| C6 | C5 | H5A | 108.0° | 109.4° |
| C5 | C6 | C7 | 127.9° | 120.0° |
| C5 | C6 | H6 | 116.0° | 120.0° |
| H5 | C5 | H5A | 111.6° | 109.5° |
| C7 | C6 | H6 | 116.0° | 120.0° |
| C6 | C7 | C7' | 123.0° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7' | C7 | C8 | 116.8° | 120.0° |
| C7 | C7' | H7' | 109.5° | 109.5° |
| C7 | C7' | H7'A | 109.5° | 109.5° |
| C7 | C7' | H7'B | 109.4° | 109.5° |
| C7 | C8 | C9 | 112.9° | 109.5° |
| C7 | C8 | H8 | 108.3° | 109.5° |
| C7 | C8 | H8A | 107.6° | 109.5° |
| H7' | C7' | H7'A | 109.4° | 109.5° |
| H7' | C7' | H7'B | 109.5° | 109.4° |
| H7'A | C7' | H7'B | 109.5° | 109.5° |
| C9 | C8 | H8 | 108.4° | 109.5° |
| C9 | C8 | H8A | 107.6° | 109.5° |
| C8 | C9 | CA | 112.2° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.4° |
| C8 | C9 | H9A | 108.0° | 109.4° |
| H8 | C8 | H8A | 112.1° | 109.4° |
| CA | C9 | H9 | 108.6° | 109.5° |
| CA | C9 | H9A | 108.0° | 109.5° |
| C9 | CA | O3 | 112.1° | 117.7° |
| C9 | CA | CB | 124.1° | 117.8° |
| C9 | CA | HA | 92.4° | 115.7° |
| H9 | C9 | H9A | 111.6° | 109.5° |
| O3 | CA | CB | 58.6° | 57.6° |
| O3 | CA | HA | 141.0° | 117.8° |
| CA | O3 | CB | 62.6° | 64.7° |
| CB | CA | HA | 130.7° | 117.8° |
| CA | CB | O3 | 58.8° | 57.6° |
| CA | CB | CB' | 117.8° | 117.8° |
| CA | CB | CC | 122.8° | 117.8° |
| O3 | CB | CB' | 111.5° | 117.8° |
| O3 | CB | CC | 111.8° | 117.7° |
| CB' | CB | CC | 117.4° | 115.7° |
| CB | CB' | HB' | 109.5° | 109.5° |
| CB | CB' | HB'A | 109.5° | 109.5° |
| CB | CB' | HB'B | 109.4° | 109.5° |
| CB | CC | HC | 109.5° | 109.5° |
| CB | CC | HCA | 109.5° | 109.5° |
| CB | CC | HCB | 109.5° | 109.5° |
| HB' | CB' | HB'A | 109.4° | 109.5° |
| HB' | CB' | HB'B | 109.5° | 109.5° |
| HB'A | CB' | HB'B | 109.5° | 109.4° |
| HC | CC | HCA | 109.4° | 109.5° |
| HC | CC | HCB | 109.5° | 109.5° |
| HCA | CC | HCB | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | O1 | C2 | 179.8° | 179.8° |
| O2 | C1 | O1 | CM | 0.1° | 0.1° |
| O2 | C1 | C2 | C3 | 91.7° | 6.9° |
| O2 | C1 | C2 | H2 | 88.3° | 173.1° |
| C1 | O1 | CM | HM | 63.6° | 180.0° |
| C1 | O1 | CM | HMA | 56.4° | 60.1° |
| C1 | O1 | CM | HMB | 176.4° | 59.9° |
| O1 | C1 | C2 | C3 | 88.1° | 172.9° |
| O1 | C1 | C2 | H2 | 91.9° | 7.1° |
| C2 | C1 | O1 | CM | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C3' | 0.9° | 7.7° |
| C1 | C2 | C3 | C4 | 179.5° | 172.4° |
| O1 | CM | HM | HMA | 120.0° | 119.9° |
| O1 | CM | HM | HMB | 120.0° | 120.1° |
| O1 | CM | HMA | HMB | 120.0° | 120.1° |
| HM | CM | HMA | HMB | 120.0° | 120.0° |
| C2 | C3 | C3' | C4 | 178.7° | 180.0° |
| C2 | C3 | C3' | H3' | 45.7° | 84.2° |
| C2 | C3 | C3' | H3'A | 165.7° | 155.8° |
| C2 | C3 | C3' | H3'B | 74.4° | 35.8° |
| C2 | C3 | C4 | C5 | 52.3° | 95.0° |
| C2 | C3 | C4 | H4 | 67.7° | 145.0° |
| C2 | C3 | C4 | H4A | 170.9° | 25.1° |
| H2 | C2 | C3 | C3' | 179.1° | 172.4° |
| H2 | C2 | C3 | C4 | 0.5° | 7.6° |
| C3 | C3' | H3' | H3'A | 120.0° | 120.0° |
| C3 | C3' | H3' | H3'B | 120.0° | 120.0° |
| C3 | C3' | H3'A | H3'B | 120.0° | 120.0° |
| C3' | C3 | C4 | C5 | 126.4° | 85.0° |
| C3' | C3 | C4 | H4 | 113.5° | 35.0° |
| C3' | C3 | C4 | H4A | 7.8° | 155.0° |
| C4 | C3 | C3' | H3' | 133.0° | 95.9° |
| C4 | C3 | C3' | H3'A | 13.0° | 24.1° |
| C4 | C3 | C3' | H3'B | 107.0° | 144.1° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 118.6° | 120.1° |
| C3 | C4 | H4 | H4A | 118.7° | 120.0° |
| C3 | C4 | C5 | C6 | 56.0° | 180.0° |
| C3 | C4 | C5 | H5 | 64.0° | 60.0° |
| C3 | C4 | C5 | H5A | 174.9° | 60.0° |
| H3' | C3' | H3'A | H3'B | 120.0° | 120.0° |
| C5 | C4 | H4 | H4A | 118.7° | 120.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 118.8° | 120.0° |
| C4 | C5 | H5 | H5A | 118.9° | 120.0° |
| C4 | C5 | C6 | C7 | 104.6° | 120.2° |
| C4 | C5 | C6 | H6 | 75.4° | 59.7° |
| H4 | C4 | C5 | C6 | 176.1° | 60.0° |
| H4 | C4 | C5 | H5 | 56.0° | 180.0° |
| H4 | C4 | C5 | H5A | 65.1° | 60.0° |
| H4A | C4 | C5 | C6 | 62.6° | 59.9° |
| H4A | C4 | C5 | H5 | 177.4° | 60.0° |
| H4A | C4 | C5 | H5A | 56.2° | 179.9° |
| C6 | C5 | H5 | H5A | 118.9° | 120.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C7' | 2.0° | 5.9° |
| C5 | C6 | C7 | C8 | 179.5° | 174.0° |
| H5 | C5 | C6 | C7 | 15.4° | 0.3° |
| H5 | C5 | C6 | H6 | 164.6° | 179.7° |
| H5A | C5 | C6 | C7 | 136.5° | 119.8° |
| H5A | C5 | C6 | H6 | 43.5° | 60.3° |
| C6 | C7 | C7' | C8 | 177.6° | 179.9° |
| C6 | C7 | C7' | H7' | 107.3° | 85.1° |
| C6 | C7 | C7' | H7'A | 132.7° | 154.9° |
| C6 | C7 | C7' | H7'B | 12.6° | 34.9° |
| C6 | C7 | C8 | C9 | 118.6° | 95.1° |
| C6 | C7 | C8 | H8 | 121.3° | 144.9° |
| C6 | C7 | C8 | H8A | 0.1° | 25.0° |
| H6 | C6 | C7 | C7' | 178.0° | 174.1° |
| H6 | C6 | C7 | C8 | 0.5° | 6.0° |
| C7 | C7' | H7' | H7'A | 120.0° | 120.0° |
| C7 | C7' | H7' | H7'B | 120.0° | 120.0° |
| C7 | C7' | H7'A | H7'B | 120.0° | 120.0° |
| C7' | C7 | C8 | C9 | 63.7° | 85.0° |
| C7' | C7 | C8 | H8 | 56.3° | 35.0° |
| C7' | C7 | C8 | H8A | 177.8° | 154.9° |
| C8 | C7 | C7' | H7' | 70.3° | 94.9° |
| C8 | C7 | C7' | H7'A | 49.7° | 25.2° |
| C8 | C7 | C7' | H7'B | 169.8° | 145.2° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 118.5° | 120.1° |
| C7 | C8 | H8 | H8A | 118.6° | 120.0° |
| C7 | C8 | C9 | CA | 144.8° | 180.0° |
| C7 | C8 | C9 | H9 | 95.3° | 60.0° |
| C7 | C8 | C9 | H9A | 25.9° | 60.0° |
| H7' | C7' | H7'A | H7'B | 120.0° | 120.0° |
| C9 | C8 | H8 | H8A | 118.6° | 120.0° |
| C8 | C9 | CA | H9 | 120.0° | 120.0° |
| C8 | C9 | CA | H9A | 118.9° | 120.0° |
| C8 | C9 | H9 | H9A | 118.9° | 119.9° |
| C8 | C9 | CA | O3 | 124.1° | 116.4° |
| C8 | C9 | CA | CB | 57.9° | 177.6° |
| C8 | C9 | CA | HA | 86.9° | 30.5° |
| H8 | C8 | C9 | CA | 24.8° | 60.0° |
| H8 | C8 | C9 | H9 | 144.8° | 180.0° |
| H8 | C8 | C9 | H9A | 94.1° | 60.0° |
| H8A | C8 | C9 | CA | 96.7° | 60.0° |
| H8A | C8 | C9 | H9 | 23.3° | 60.0° |
| H8A | C8 | C9 | H9A | 144.4° | 180.0° |
| CA | C9 | H9 | H9A | 118.9° | 120.1° |
| C9 | CA | O3 | CB | 117.4° | 106.9° |
| C9 | CA | O3 | HA | 125.1° | 146.3° |
| C9 | CA | CB | HA | 130.6° | 146.3° |
| C9 | CA | CB | CB' | 163.6° | 146.3° |
| C9 | CA | CB | CC | 0.3° | 0.0° |
| H9 | C9 | CA | O3 | 115.9° | 3.6° |
| H9 | C9 | CA | CB | 177.9° | 62.4° |
| H9 | C9 | CA | HA | 33.1° | 150.5° |
| H9A | C9 | CA | O3 | 5.3° | 123.7° |
| H9A | C9 | CA | CB | 60.9° | 57.6° |
| H9A | C9 | CA | HA | 154.3° | 89.4° |
| O3 | CA | CB | HA | 132.5° | 106.8° |
| O3 | CA | CB | CB' | 99.5° | 106.9° |
| O3 | CA | CB | CC | 97.2° | 106.8° |
| CA | CB | CB' | CC | 164.2° | 147.0° |
| CA | CB | CB' | HB' | 176.3° | 60.0° |
| CA | CB | CB' | HB'A | 56.3° | 180.0° |
| CA | CB | CB' | HB'B | 63.7° | 60.0° |
| CA | CB | CC | HC | 17.7° | 60.1° |
| CA | CB | CC | HCA | 137.7° | 180.0° |
| CA | CB | CC | HCB | 102.3° | 60.0° |
| HA | CA | CB | CB' | 33.1° | 0.0° |
| HA | CA | CB | CC | 130.3° | 146.3° |
| O3 | CB | CB' | CC | 130.8° | 147.0° |
| O3 | CB | CB' | HB' | 118.7° | 6.0° |
| O3 | CB | CB' | HB'A | 121.3° | 114.0° |
| O3 | CB | CB' | HB'B | 1.3° | 126.1° |
| O3 | CB | CC | HC | 83.7° | 126.1° |
| O3 | CB | CC | HCA | 156.3° | 113.9° |
| O3 | CB | CC | HCB | 36.3° | 6.0° |
| CB | CB' | HB' | HB'A | 120.0° | 120.0° |
| CB | CB' | HB' | HB'B | 120.0° | 120.0° |
| CB | CB' | HB'A | HB'B | 120.0° | 120.0° |
| CB' | CB | CC | HC | 145.7° | 86.9° |
| CB' | CB | CC | HCA | 25.7° | 33.0° |
| CB' | CB | CC | HCB | 94.3° | 153.0° |
| CC | CB | CB' | HB' | 12.1° | 153.0° |
| CC | CB | CB' | HB'A | 107.9° | 33.0° |
| CC | CB | CB' | HB'B | 132.1° | 87.0° |
| CB | CC | HC | HCA | 120.0° | 120.0° |
| CB | CC | HC | HCB | 120.0° | 120.0° |
| CB | CC | HCA | HCB | 120.0° | 120.0° |
| HB' | CB' | HB'A | HB'B | 120.0° | 120.0° |
| HC | CC | HCA | HCB | 120.0° | 120.0° |
