WH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.57Å | 1.54Å | |
| C01 | C03 | sing | 1.50Å | 1.52Å | |
| C01 | C04 | sing | 1.54Å | 1.56Å | |
| C02 | O07 | sing | 1.45Å | 1.41Å | |
| C02 | C08 | sing | 1.50Å | 1.51Å | |
| C02 | C09 | sing | 1.49Å | 1.51Å | |
| C03 | N05 | sing | 1.36Å | 1.37Å | |
| C03 | O12 | doub | 1.21Å | 1.25Å | |
| C04 | C06 | sing | 1.56Å | 1.56Å | |
| C04 | C10 | sing | 1.51Å | 1.51Å | |
| N05 | C08 | sing | 1.48Å | 1.48Å | |
| N05 | C13 | sing | 1.47Å | 1.43Å | |
| C06 | O07 | sing | 1.47Å | 1.44Å | |
| C06 | C11 | sing | 1.53Å | 1.52Å | |
| C09 | C11 | doub | 1.34Å | 1.35Å | |
| C10 | O14 | doub | 1.21Å | 1.25Å | |
| C10 | O15 | sing | 1.34Å | 1.26Å | |
| C13 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C04 | H24 | sing | 1.09Å | 1.10Å | |
| C06 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H34 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C19 | H36 | sing | 1.08Å | 1.08Å | |
| C20 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C09 | H28 | sing | 1.08Å | 1.08Å | |
| O15 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 101.8° | 100.9° |
| C02 | C01 | C04 | 102.8° | 100.5° |
| C01 | C02 | O07 | 101.6° | 101.9° |
| C01 | C02 | C08 | 107.3° | 101.9° |
| C01 | C02 | C09 | 105.9° | 107.2° |
| C02 | C01 | H23 | 110.7° | 113.3° |
| C03 | C01 | C04 | 119.4° | 114.9° |
| C01 | C03 | N05 | 108.6° | 109.3° |
| C01 | C03 | O12 | 125.1° | 125.4° |
| C03 | C01 | H23 | 110.9° | 112.7° |
| C01 | C04 | C06 | 97.7° | 101.8° |
| C01 | C04 | C10 | 114.2° | 110.9° |
| C04 | C01 | H23 | 110.4° | 113.2° |
| C01 | C04 | H24 | 109.9° | 110.9° |
| O07 | C02 | C08 | 112.6° | 114.5° |
| O07 | C02 | C09 | 103.9° | 104.2° |
| C02 | O07 | C06 | 95.8° | 94.4° |
| C08 | C02 | C09 | 123.3° | 124.7° |
| C02 | C08 | N05 | 101.3° | 104.0° |
| C02 | C08 | H27 | 111.5° | 110.6° |
| C02 | C08 | H26 | 111.5° | 110.5° |
| C02 | C09 | C11 | 103.2° | 103.7° |
| C02 | C09 | H28 | 128.4° | 128.2° |
| N05 | C03 | O12 | 126.1° | 125.4° |
| C03 | N05 | C08 | 113.9° | 110.8° |
| C03 | N05 | C13 | 123.9° | 124.6° |
| C06 | C04 | C10 | 113.9° | 111.0° |
| C04 | C06 | O07 | 100.4° | 99.9° |
| C04 | C06 | C11 | 109.4° | 106.9° |
| C06 | C04 | H24 | 109.9° | 111.0° |
| C04 | C06 | H25 | 113.8° | 115.4° |
| C04 | C10 | O14 | 120.4° | 120.0° |
| C04 | C10 | O15 | 117.3° | 120.0° |
| C10 | C04 | H24 | 110.6° | 110.9° |
| C08 | N05 | C13 | 121.7° | 124.6° |
| N05 | C08 | H27 | 111.5° | 110.5° |
| N05 | C08 | H26 | 111.5° | 110.6° |
| N05 | C13 | C16 | 110.7° | 109.4° |
| N05 | C13 | H31 | 109.1° | 109.5° |
| N05 | C13 | H30 | 109.2° | 109.5° |
| O07 | C06 | C11 | 101.5° | 100.4° |
| O07 | C06 | H25 | 115.9° | 116.0° |
| C06 | C11 | C09 | 106.0° | 107.3° |
| C11 | C06 | H25 | 114.4° | 116.0° |
| C06 | C11 | H29 | 127.0° | 126.4° |
| C09 | C11 | H29 | 127.0° | 126.4° |
| C11 | C09 | H28 | 128.4° | 128.1° |
| O14 | C10 | O15 | 122.3° | 120.0° |
| C10 | O15 | H1 | 109.5° | 117.0° |
| C13 | C16 | C17 | 111.7° | 109.4° |
| C16 | C13 | H31 | 109.2° | 109.5° |
| C16 | C13 | H30 | 109.2° | 109.5° |
| C13 | C16 | H34 | 108.9° | 109.5° |
| C13 | C16 | H33 | 108.9° | 109.5° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C16 | C17 | C19 | 120.3° | 120.0° |
| C17 | C16 | H34 | 108.9° | 109.4° |
| C17 | C16 | H33 | 108.9° | 109.5° |
| C18 | C17 | C19 | 118.9° | 120.0° |
| C17 | C18 | C21 | 121.2° | 120.0° |
| C17 | C18 | H35 | 119.4° | 120.0° |
| C17 | C19 | C20 | 118.9° | 120.0° |
| C17 | C19 | H36 | 120.5° | 120.0° |
| C18 | C21 | C22 | 120.8° | 120.0° |
| C21 | C18 | H35 | 119.4° | 120.0° |
| C18 | C21 | H38 | 119.6° | 120.0° |
| C19 | C20 | C22 | 121.3° | 120.0° |
| C20 | C19 | H36 | 120.6° | 120.0° |
| C19 | C20 | H37 | 119.3° | 120.0° |
| C20 | C22 | C21 | 118.7° | 120.0° |
| C22 | C20 | H37 | 119.3° | 120.0° |
| C20 | C22 | H39 | 120.7° | 120.0° |
| C22 | C21 | H38 | 119.6° | 120.0° |
| C21 | C22 | H39 | 120.6° | 120.0° |
| H31 | C13 | H30 | 109.5° | 109.5° |
| H34 | C16 | H33 | 109.5° | 109.5° |
| H27 | C08 | H26 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 112.2° | 107.1° |
| C02 | C01 | C03 | H23 | 117.8° | 121.2° |
| C02 | C01 | C04 | H23 | 118.1° | 121.1° |
| C01 | C02 | O07 | C08 | 114.4° | 109.1° |
| C01 | C02 | O07 | C09 | 109.9° | 111.5° |
| C01 | C02 | C08 | C09 | 123.2° | 120.9° |
| C02 | C01 | C03 | N05 | 16.1° | 25.5° |
| C02 | C01 | C03 | O12 | 167.1° | 154.6° |
| C02 | C01 | C04 | C06 | 6.0° | 3.1° |
| C02 | C01 | C04 | C10 | 114.6° | 115.0° |
| C01 | C02 | C08 | N05 | 25.4° | 32.3° |
| C01 | C02 | O07 | C06 | 58.2° | 59.3° |
| C01 | C02 | C09 | C11 | 72.5° | 72.7° |
| C02 | C01 | C04 | H24 | 120.4° | 121.3° |
| C01 | C02 | C08 | H27 | 93.2° | 86.4° |
| C01 | C02 | C08 | H26 | 144.1° | 150.9° |
| C01 | C02 | C09 | H28 | 107.4° | 107.3° |
| C03 | C01 | C04 | H23 | 130.3° | 131.5° |
| C03 | C01 | C02 | O07 | 92.5° | 83.6° |
| C03 | C01 | C02 | C08 | 25.8° | 34.9° |
| C03 | C01 | C02 | C09 | 159.2° | 167.3° |
| C01 | C03 | N05 | O12 | 176.8° | 179.9° |
| C03 | C01 | C04 | C06 | 117.6° | 110.5° |
| C03 | C01 | C04 | C10 | 3.0° | 7.6° |
| C01 | C03 | N05 | C08 | 0.3° | 5.7° |
| C01 | C03 | N05 | C13 | 172.4° | 174.4° |
| C03 | C01 | C04 | H24 | 128.0° | 131.3° |
| C04 | C01 | C02 | O07 | 31.6° | 34.5° |
| C04 | C01 | C02 | C08 | 150.0° | 153.0° |
| C04 | C01 | C02 | C09 | 76.7° | 74.6° |
| C04 | C01 | C03 | N05 | 128.2° | 132.6° |
| C04 | C01 | C03 | O12 | 55.0° | 47.5° |
| C01 | C04 | C06 | C10 | 120.9° | 118.1° |
| C01 | C04 | C06 | H24 | 114.4° | 118.1° |
| C01 | C04 | C10 | H24 | 124.6° | 123.8° |
| C01 | C04 | C06 | O07 | 41.0° | 39.2° |
| C01 | C04 | C06 | C11 | 65.2° | 64.9° |
| C01 | C04 | C10 | O14 | 94.9° | 86.9° |
| C01 | C04 | C10 | O15 | 84.5° | 93.1° |
| C01 | C04 | C06 | H25 | 165.4° | 164.4° |
| O07 | C02 | C08 | C09 | 125.8° | 129.9° |
| C02 | O07 | C06 | C04 | 63.0° | 60.7° |
| O07 | C02 | C08 | N05 | 85.5° | 76.9° |
| C02 | O07 | C06 | C11 | 49.4° | 48.6° |
| O07 | C02 | C09 | C11 | 34.1° | 34.8° |
| O07 | C02 | C01 | H23 | 149.5° | 155.6° |
| C02 | O07 | C06 | H25 | 174.0° | 174.5° |
| O07 | C02 | C08 | H27 | 155.8° | 164.4° |
| O07 | C02 | C08 | H26 | 33.1° | 41.8° |
| O07 | C02 | C09 | H28 | 146.0° | 145.2° |
| C02 | C08 | N05 | C03 | 15.9° | 17.9° |
| C02 | C08 | N05 | H27 | 118.7° | 118.7° |
| C02 | C08 | N05 | H26 | 118.7° | 118.6° |
| C02 | C08 | N05 | C13 | 171.3° | 162.0° |
| C08 | C02 | O07 | C06 | 172.6° | 168.4° |
| C08 | C02 | C09 | C11 | 163.6° | 168.8° |
| C08 | C02 | C01 | H23 | 92.1° | 85.9° |
| C02 | C08 | H27 | H26 | 123.8° | 122.7° |
| C08 | C02 | C09 | H28 | 16.4° | 11.2° |
| C09 | C02 | C08 | N05 | 148.7° | 153.2° |
| C09 | C02 | O07 | C06 | 51.6° | 52.2° |
| C02 | C09 | C11 | C06 | 1.3° | 1.6° |
| C02 | C09 | C11 | H28 | 180.0° | 180.0° |
| C09 | C02 | C01 | H23 | 41.3° | 46.5° |
| C02 | C09 | C11 | H29 | 178.7° | 178.3° |
| C09 | C02 | C08 | H27 | 30.0° | 34.5° |
| C09 | C02 | C08 | H26 | 92.7° | 88.1° |
| C03 | N05 | C08 | C13 | 172.8° | 179.9° |
| C03 | N05 | C13 | C16 | 106.9° | 90.1° |
| N05 | C03 | C01 | H23 | 101.7° | 95.7° |
| C03 | N05 | C13 | H31 | 132.9° | 29.9° |
| C03 | N05 | C13 | H30 | 13.2° | 149.9° |
| C03 | N05 | C08 | H27 | 102.8° | 100.7° |
| C03 | N05 | C08 | H26 | 134.6° | 136.6° |
| O12 | C03 | N05 | C08 | 177.0° | 174.4° |
| O12 | C03 | N05 | C13 | 4.4° | 5.5° |
| O12 | C03 | C01 | H23 | 75.1° | 84.2° |
| C06 | C04 | C10 | H24 | 124.3° | 123.9° |
| C04 | C06 | O07 | C11 | 112.4° | 109.4° |
| C04 | C06 | O07 | H25 | 122.9° | 124.8° |
| C04 | C06 | C11 | H25 | 129.0° | 130.4° |
| C04 | C06 | C11 | C09 | 74.9° | 72.8° |
| C06 | C04 | C10 | O14 | 153.9° | 25.5° |
| C06 | C04 | C10 | O15 | 26.6° | 154.5° |
| C06 | C04 | C01 | H23 | 112.2° | 118.0° |
| C04 | C06 | C11 | H29 | 105.1° | 107.1° |
| C10 | C04 | C06 | O07 | 79.9° | 78.9° |
| C10 | C04 | C06 | C11 | 173.9° | 177.0° |
| C04 | C10 | O14 | O15 | 179.5° | 180.0° |
| C10 | C04 | C01 | H23 | 127.2° | 123.9° |
| C10 | C04 | C06 | H25 | 44.5° | 46.3° |
| C04 | C10 | O15 | H1 | 179.5° | 180.0° |
| C08 | N05 | C13 | C16 | 65.2° | 90.0° |
| C08 | N05 | C13 | H31 | 55.0° | 150.0° |
| C08 | N05 | C13 | H30 | 174.7° | 30.0° |
| N05 | C08 | H27 | H26 | 123.8° | 122.7° |
| N05 | C13 | C16 | H31 | 120.2° | 120.0° |
| N05 | C13 | C16 | H30 | 120.2° | 120.0° |
| N05 | C13 | C16 | C17 | 57.8° | 180.0° |
| N05 | C13 | H31 | H30 | 119.4° | 120.0° |
| N05 | C13 | C16 | H34 | 62.5° | 60.0° |
| N05 | C13 | C16 | H33 | 178.1° | 60.0° |
| C13 | N05 | C08 | H27 | 70.0° | 79.3° |
| C13 | N05 | C08 | H26 | 52.6° | 43.4° |
| O07 | C06 | C11 | H25 | 125.6° | 125.8° |
| O07 | C06 | C11 | C09 | 30.6° | 31.0° |
| O07 | C06 | C04 | H24 | 155.4° | 157.3° |
| O07 | C06 | C11 | H29 | 149.4° | 149.1° |
| C06 | C11 | C09 | H29 | 180.0° | 180.0° |
| C11 | C06 | C04 | H24 | 49.2° | 53.2° |
| C06 | C11 | C09 | H28 | 178.7° | 178.4° |
| C09 | C11 | C06 | H25 | 156.1° | 156.8° |
| O14 | C10 | C04 | H24 | 29.6° | 149.3° |
| O14 | C10 | O15 | H1 | 0.0° | 0.0° |
| O15 | C10 | C04 | H24 | 150.9° | 30.7° |
| C13 | C16 | C17 | H34 | 120.3° | 120.0° |
| C13 | C16 | C17 | H33 | 120.4° | 120.0° |
| C13 | C16 | C17 | C18 | 97.2° | 90.0° |
| C13 | C16 | C17 | C19 | 74.6° | 90.3° |
| C16 | C13 | H31 | H30 | 119.5° | 120.0° |
| C13 | C16 | H34 | H33 | 119.0° | 120.0° |
| C16 | C17 | C18 | C19 | 171.9° | 179.7° |
| C16 | C17 | C18 | C21 | 174.6° | 179.9° |
| C16 | C17 | C19 | C20 | 172.5° | 179.9° |
| C17 | C16 | C13 | H31 | 177.9° | 60.0° |
| C17 | C16 | C13 | H30 | 62.4° | 60.0° |
| C17 | C16 | H34 | H33 | 119.0° | 120.0° |
| C16 | C17 | C18 | H35 | 5.4° | 0.0° |
| C16 | C17 | C19 | H36 | 7.5° | 0.0° |
| C17 | C18 | C21 | H35 | 180.0° | 180.0° |
| C18 | C17 | C19 | C20 | 0.6° | 0.3° |
| C17 | C18 | C21 | C22 | 4.3° | 0.0° |
| C18 | C17 | C16 | H34 | 23.1° | 29.9° |
| C18 | C17 | C16 | H33 | 142.5° | 150.0° |
| C18 | C17 | C19 | H36 | 179.4° | 179.7° |
| C17 | C18 | C21 | H38 | 175.7° | 180.0° |
| C19 | C17 | C18 | C21 | 2.7° | 0.3° |
| C17 | C19 | C20 | H36 | 180.0° | 180.0° |
| C17 | C19 | C20 | C22 | 0.1° | 0.0° |
| C19 | C17 | C16 | H34 | 165.1° | 149.7° |
| C19 | C17 | C16 | H33 | 45.8° | 29.7° |
| C19 | C17 | C18 | H35 | 177.3° | 179.7° |
| C17 | C19 | C20 | H37 | 179.9° | 180.0° |
| C18 | C21 | C22 | C20 | 3.7° | 0.4° |
| C18 | C21 | C22 | H38 | 180.0° | 179.9° |
| C18 | C21 | C22 | H39 | 176.3° | 180.0° |
| C19 | C20 | C22 | H37 | 180.0° | 180.0° |
| C19 | C20 | C22 | C21 | 1.6° | 0.4° |
| C19 | C20 | C22 | H39 | 178.4° | 180.0° |
| C20 | C22 | C21 | H39 | 180.0° | 179.6° |
| C22 | C20 | C19 | H36 | 179.9° | 180.0° |
| C20 | C22 | C21 | H38 | 176.3° | 179.7° |
| C22 | C21 | C18 | H35 | 175.6° | 180.0° |
| C21 | C22 | C20 | H37 | 178.4° | 179.7° |
| H23 | C01 | C04 | H24 | 2.3° | 0.2° |
| H24 | C04 | C06 | H25 | 80.1° | 77.5° |
| H25 | C06 | C11 | H29 | 23.9° | 23.2° |
| H29 | C11 | C09 | H28 | 1.3° | 1.7° |
| H31 | C13 | C16 | H34 | 57.6° | 59.9° |
| H31 | C13 | C16 | H33 | 61.7° | 180.0° |
| H30 | C13 | C16 | H34 | 177.3° | 180.0° |
| H30 | C13 | C16 | H33 | 58.0° | 60.0° |
| H35 | C18 | C21 | H38 | 4.4° | 0.1° |
| H36 | C19 | C20 | H37 | 0.1° | 0.0° |
| H37 | C20 | C22 | H39 | 1.6° | 0.0° |
| H38 | C21 | C22 | H39 | 3.7° | 0.1° |
