W2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C31 | sing | 1.34Å | 1.26Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| C31 | O42 | doub | 1.21Å | 1.23Å | |
| C31 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | O29 | sing | 1.45Å | 1.43Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H30 | sing | 1.09Å | 1.11Å | |
| O29 | C13 | sing | 1.34Å | 1.38Å | |
| C13 | O18 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C12 | N11 | sing | 1.46Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C16 | S17 | sing | 1.76Å | 1.85Å | |
| C16 | C25 | doub | 1.32Å | 1.40Å | |
| S17 | HS | sing | 1.34Å | 0.95Å | |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C25 | H252 | sing | 1.08Å | 1.10Å | |
| N11 | C10 | sing | 1.35Å | 1.31Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| C10 | O15 | doub | 1.21Å | 1.23Å | |
| C10 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C4 | sing | 1.53Å | 1.51Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H3C1 | sing | 1.09Å | 1.12Å | |
| C3 | H3C2 | sing | 1.09Å | 1.12Å | |
| C2 | N14 | sing | 1.47Å | 1.49Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| N14 | H141 | sing | 1.01Å | 1.02Å | |
| N14 | H142 | sing | 1.01Å | 1.02Å | |
| C1 | O20 | doub | 1.21Å | 1.25Å | |
| C1 | O19 | sing | 1.34Å | 1.26Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C32 | C37 | sing | 1.53Å | 1.55Å | |
| C32 | C33 | sing | 1.53Å | 1.56Å | |
| C32 | H32 | sing | 1.09Å | 1.12Å | |
| C37 | O31 | sing | 1.43Å | 1.43Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C33 | H331 | sing | 1.09Å | 1.12Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å | |
| C33 | H333 | sing | 1.09Å | 1.11Å | |
| O31 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | O43 | H43 | 127.3° | 120.0° |
| O43 | C31 | O42 | 127.3° | 120.0° |
| O43 | C31 | C30 | 116.3° | 120.0° |
| O42 | C31 | C30 | 116.4° | 120.0° |
| C31 | C30 | O29 | 105.7° | 109.5° |
| C31 | C30 | C32 | 113.4° | 109.5° |
| C31 | C30 | H30 | 110.3° | 109.5° |
| O29 | C30 | C32 | 106.5° | 109.5° |
| O29 | C30 | H30 | 110.4° | 109.4° |
| C30 | O29 | C13 | 121.9° | 120.1° |
| C32 | C30 | H30 | 110.4° | 109.5° |
| C30 | C32 | C37 | 105.5° | 109.5° |
| C30 | C32 | C33 | 111.2° | 109.5° |
| C30 | C32 | H32 | 107.7° | 109.5° |
| O29 | C13 | O18 | 121.3° | 120.0° |
| O29 | C13 | C12 | 118.0° | 120.1° |
| O18 | C13 | C12 | 120.7° | 120.0° |
| C13 | C12 | C16 | 112.4° | 109.5° |
| C13 | C12 | N11 | 107.5° | 109.5° |
| C13 | C12 | H12 | 113.3° | 109.4° |
| C16 | C12 | N11 | 95.7° | 109.5° |
| C16 | C12 | H12 | 113.3° | 109.5° |
| C12 | C16 | S17 | 119.1° | 120.0° |
| C12 | C16 | C25 | 116.5° | 120.0° |
| N11 | C12 | H12 | 113.3° | 109.4° |
| C12 | N11 | C10 | 123.2° | 120.1° |
| C12 | N11 | H11 | 118.4° | 119.9° |
| S17 | C16 | C25 | 123.8° | 120.0° |
| C16 | S17 | HS | 119.0° | 100.0° |
| C16 | C25 | H251 | 116.5° | 120.0° |
| C16 | C25 | H252 | 123.8° | 120.0° |
| H251 | C25 | H252 | 119.1° | 120.0° |
| C10 | N11 | H11 | 118.4° | 120.0° |
| N11 | C10 | O15 | 115.4° | 120.0° |
| N11 | C10 | C7 | 119.9° | 120.1° |
| O15 | C10 | C7 | 124.6° | 119.9° |
| C10 | C7 | C4 | 109.7° | 109.5° |
| C10 | C7 | H7C1 | 112.2° | 109.4° |
| C10 | C7 | H7C2 | 112.1° | 109.5° |
| C4 | C7 | H7C1 | 112.1° | 109.5° |
| C4 | C7 | H7C2 | 112.1° | 109.5° |
| C7 | C4 | C3 | 106.2° | 109.5° |
| C7 | C4 | H4C1 | 113.4° | 109.5° |
| C7 | C4 | H4C2 | 113.4° | 109.5° |
| H7C1 | C7 | H7C2 | 98.3° | 109.4° |
| C3 | C4 | H4C1 | 113.5° | 109.5° |
| C3 | C4 | H4C2 | 113.5° | 109.4° |
| C4 | C3 | C2 | 112.5° | 109.5° |
| C4 | C3 | H3C1 | 111.1° | 109.4° |
| C4 | C3 | H3C2 | 111.1° | 109.5° |
| H4C1 | C4 | H4C2 | 97.0° | 109.4° |
| C2 | C3 | H3C1 | 111.1° | 109.5° |
| C2 | C3 | H3C2 | 111.1° | 109.4° |
| C3 | C2 | N14 | 108.5° | 109.5° |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C3 | C2 | H2 | 108.5° | 109.4° |
| H3C1 | C3 | H3C2 | 99.2° | 109.5° |
| N14 | C2 | C1 | 113.3° | 109.5° |
| N14 | C2 | H2 | 108.5° | 109.4° |
| C2 | N14 | H141 | 126.7° | 106.7° |
| C2 | N14 | H142 | 126.7° | 106.8° |
| C1 | C2 | H2 | 108.5° | 109.5° |
| C2 | C1 | O20 | 117.2° | 120.0° |
| C2 | C1 | O19 | 115.7° | 120.0° |
| H141 | N14 | H142 | 81.8° | 106.7° |
| O20 | C1 | O19 | 127.2° | 120.0° |
| C1 | O19 | H19 | 115.6° | 120.0° |
| C37 | C32 | C33 | 116.9° | 109.5° |
| C37 | C32 | H32 | 107.6° | 109.4° |
| C32 | C37 | O31 | 119.7° | 109.5° |
| C32 | C37 | H371 | 108.5° | 109.5° |
| C32 | C37 | H372 | 108.5° | 109.4° |
| C33 | C32 | H32 | 107.7° | 109.5° |
| C32 | C33 | H331 | 111.2° | 109.5° |
| C32 | C33 | H332 | 111.6° | 109.5° |
| C32 | C33 | H333 | 111.6° | 109.4° |
| O31 | C37 | H371 | 108.5° | 109.5° |
| O31 | C37 | H372 | 108.6° | 109.5° |
| C37 | O31 | H31 | 119.7° | 106.8° |
| H371 | C37 | H372 | 101.5° | 109.4° |
| H331 | C33 | H332 | 111.6° | 109.5° |
| H331 | C33 | H333 | 111.6° | 109.5° |
| H332 | C33 | H333 | 98.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C31 | O42 | C30 | 178.0° | 180.0° |
| O43 | C31 | C30 | O29 | 9.3° | 179.9° |
| O43 | C31 | C30 | C32 | 125.6° | 60.0° |
| O43 | C31 | C30 | H30 | 110.0° | 60.1° |
| H43 | O43 | C31 | O42 | 180.0° | 0.0° |
| H43 | O43 | C31 | C30 | 1.9° | 180.0° |
| O42 | C31 | C30 | O29 | 168.9° | 0.0° |
| O42 | C31 | C30 | C32 | 52.6° | 120.0° |
| O42 | C31 | C30 | H30 | 71.7° | 119.9° |
| C31 | C30 | O29 | C32 | 120.9° | 120.0° |
| C31 | C30 | O29 | H30 | 119.3° | 119.9° |
| C31 | C30 | C32 | H30 | 124.4° | 120.0° |
| C31 | C30 | O29 | C13 | 135.5° | 89.9° |
| C31 | C30 | C32 | C37 | 61.6° | 59.9° |
| C31 | C30 | C32 | C33 | 170.8° | 180.0° |
| C31 | C30 | C32 | H32 | 53.1° | 60.0° |
| O29 | C30 | C32 | H30 | 119.8° | 119.9° |
| C30 | O29 | C13 | O18 | 1.9° | 0.0° |
| C30 | O29 | C13 | C12 | 179.6° | 180.0° |
| O29 | C30 | C32 | C37 | 54.2° | 60.1° |
| O29 | C30 | C32 | C33 | 73.4° | 60.0° |
| O29 | C30 | C32 | H32 | 168.9° | 180.0° |
| C32 | C30 | O29 | C13 | 103.6° | 150.0° |
| C30 | C32 | C37 | C33 | 124.1° | 120.0° |
| C30 | C32 | C37 | H32 | 114.7° | 120.0° |
| C30 | C32 | C33 | H32 | 117.7° | 120.0° |
| C30 | C32 | C37 | O31 | 118.0° | 180.0° |
| C30 | C32 | C37 | H371 | 116.8° | 59.9° |
| C30 | C32 | C37 | H372 | 7.4° | 60.0° |
| C30 | C32 | C33 | H331 | 180.0° | 60.0° |
| C30 | C32 | C33 | H332 | 54.7° | 60.0° |
| C30 | C32 | C33 | H333 | 54.7° | 180.0° |
| H30 | C30 | O29 | C13 | 16.2° | 30.0° |
| H30 | C30 | C32 | C37 | 174.0° | 180.0° |
| H30 | C30 | C32 | C33 | 46.4° | 60.0° |
| H30 | C30 | C32 | H32 | 71.3° | 60.0° |
| O29 | C13 | O18 | C12 | 178.4° | 179.9° |
| O29 | C13 | C12 | C16 | 61.2° | 59.9° |
| O29 | C13 | C12 | N11 | 165.3° | 180.0° |
| O29 | C13 | C12 | H12 | 68.8° | 60.0° |
| O18 | C13 | C12 | C16 | 120.3° | 120.0° |
| O18 | C13 | C12 | N11 | 16.3° | 0.1° |
| O18 | C13 | C12 | H12 | 109.7° | 120.0° |
| C13 | C12 | C16 | N11 | 111.6° | 120.1° |
| C13 | C12 | C16 | H12 | 130.0° | 119.9° |
| C13 | C12 | N11 | H12 | 125.9° | 119.9° |
| C13 | C12 | C16 | S17 | 44.1° | 60.0° |
| C13 | C12 | C16 | C25 | 144.4° | 120.0° |
| C13 | C12 | N11 | C10 | 133.3° | 150.0° |
| C13 | C12 | N11 | H11 | 46.7° | 30.2° |
| C16 | C12 | N11 | H12 | 118.4° | 120.0° |
| C12 | C16 | S17 | C25 | 170.9° | 180.0° |
| C12 | C16 | S17 | HS | 180.0° | 180.0° |
| C12 | C16 | C25 | H251 | 180.0° | 180.0° |
| C12 | C16 | C25 | H252 | 8.9° | 0.0° |
| C16 | C12 | N11 | C10 | 111.1° | 89.9° |
| C16 | C12 | N11 | H11 | 69.0° | 89.9° |
| N11 | C12 | C16 | S17 | 67.5° | 60.0° |
| N11 | C12 | C16 | C25 | 104.1° | 119.9° |
| C12 | N11 | C10 | H11 | 180.0° | 179.8° |
| C12 | N11 | C10 | O15 | 7.3° | 0.1° |
| C12 | N11 | C10 | C7 | 175.7° | 179.9° |
| H12 | C12 | C16 | S17 | 174.1° | 180.0° |
| H12 | C12 | C16 | C25 | 14.4° | 0.0° |
| H12 | C12 | N11 | C10 | 7.4° | 30.1° |
| H12 | C12 | N11 | H11 | 172.6° | 150.1° |
| S17 | C16 | C25 | H251 | 9.0° | 0.0° |
| S17 | C16 | C25 | H252 | 180.0° | 180.0° |
| C25 | C16 | S17 | HS | 9.1° | 0.0° |
| C16 | C25 | H251 | H252 | 171.5° | 180.0° |
| N11 | C10 | O15 | C7 | 176.8° | 180.0° |
| N11 | C10 | C7 | C4 | 95.1° | 180.0° |
| N11 | C10 | C7 | H7C1 | 139.6° | 60.0° |
| N11 | C10 | C7 | H7C2 | 30.1° | 60.0° |
| H11 | N11 | C10 | O15 | 172.7° | 179.9° |
| H11 | N11 | C10 | C7 | 4.3° | 0.1° |
| O15 | C10 | C7 | C4 | 81.5° | 0.0° |
| O15 | C10 | C7 | H7C1 | 43.7° | 120.0° |
| O15 | C10 | C7 | H7C2 | 153.2° | 120.0° |
| C10 | C7 | C4 | H7C1 | 125.3° | 120.0° |
| C10 | C7 | C4 | H7C2 | 125.2° | 120.1° |
| C10 | C7 | H7C1 | H7C2 | 118.1° | 120.0° |
| C10 | C7 | C4 | C3 | 179.6° | 180.0° |
| C10 | C7 | C4 | H4C1 | 54.3° | 60.0° |
| C10 | C7 | C4 | H4C2 | 55.1° | 60.0° |
| C4 | C7 | H7C1 | H7C2 | 118.0° | 119.9° |
| C7 | C4 | C3 | H4C1 | 125.3° | 120.1° |
| C7 | C4 | C3 | H4C2 | 125.3° | 120.0° |
| C7 | C4 | H4C1 | H4C2 | 119.3° | 120.0° |
| C7 | C4 | C3 | C2 | 171.9° | 180.0° |
| C7 | C4 | C3 | H3C1 | 46.6° | 60.0° |
| C7 | C4 | C3 | H3C2 | 62.9° | 60.0° |
| H7C1 | C7 | C4 | C3 | 55.1° | 60.0° |
| H7C1 | C7 | C4 | H4C1 | 179.6° | 180.0° |
| H7C1 | C7 | C4 | H4C2 | 70.1° | 60.0° |
| H7C2 | C7 | C4 | C3 | 54.3° | 59.9° |
| H7C2 | C7 | C4 | H4C1 | 71.0° | 60.1° |
| H7C2 | C7 | C4 | H4C2 | 179.6° | 179.9° |
| C3 | C4 | H4C1 | H4C2 | 119.4° | 119.9° |
| C4 | C3 | C2 | H3C1 | 125.3° | 120.0° |
| C4 | C3 | C2 | H3C2 | 125.3° | 120.0° |
| C4 | C3 | H3C1 | H3C2 | 117.0° | 120.0° |
| C4 | C3 | C2 | N14 | 58.8° | 60.0° |
| C4 | C3 | C2 | C1 | 177.0° | 180.0° |
| C4 | C3 | C2 | H2 | 58.8° | 60.0° |
| H4C1 | C4 | C3 | C2 | 62.9° | 59.9° |
| H4C1 | C4 | C3 | H3C1 | 171.9° | 179.9° |
| H4C1 | C4 | C3 | H3C2 | 62.4° | 60.1° |
| H4C2 | C4 | C3 | C2 | 46.6° | 60.0° |
| H4C2 | C4 | C3 | H3C1 | 78.7° | 60.0° |
| H4C2 | C4 | C3 | H3C2 | 171.9° | 180.0° |
| C2 | C3 | H3C1 | H3C2 | 117.0° | 120.0° |
| C3 | C2 | N14 | C1 | 121.8° | 120.0° |
| C3 | C2 | N14 | H2 | 117.6° | 119.9° |
| C3 | C2 | C1 | H2 | 118.2° | 120.0° |
| C3 | C2 | N14 | H141 | 2.1° | 60.1° |
| C3 | C2 | N14 | H142 | 107.4° | 53.7° |
| C3 | C2 | C1 | O20 | 67.2° | 90.0° |
| C3 | C2 | C1 | O19 | 112.9° | 90.0° |
| H3C1 | C3 | C2 | N14 | 66.4° | 179.9° |
| H3C1 | C3 | C2 | C1 | 57.7° | 60.0° |
| H3C1 | C3 | C2 | H2 | 175.9° | 60.0° |
| H3C2 | C3 | C2 | N14 | 175.9° | 60.1° |
| H3C2 | C3 | C2 | C1 | 51.7° | 60.0° |
| H3C2 | C3 | C2 | H2 | 66.5° | 180.0° |
| N14 | C2 | C1 | H2 | 120.5° | 120.0° |
| C2 | N14 | H141 | H142 | 130.2° | 113.9° |
| N14 | C2 | C1 | O20 | 171.5° | 30.0° |
| N14 | C2 | C1 | O19 | 8.3° | 150.0° |
| C1 | C2 | N14 | H141 | 123.9° | 60.0° |
| C1 | C2 | N14 | H142 | 14.5° | 173.8° |
| C2 | C1 | O20 | O19 | 179.9° | 180.0° |
| C2 | C1 | O19 | H19 | 180.0° | 180.0° |
| H2 | C2 | N14 | H141 | 115.6° | 180.0° |
| H2 | C2 | N14 | H142 | 135.0° | 66.2° |
| H2 | C2 | C1 | O20 | 51.0° | 150.0° |
| H2 | C2 | C1 | O19 | 128.9° | 30.0° |
| O20 | C1 | O19 | H19 | 0.1° | 0.0° |
| C37 | C32 | C33 | H32 | 121.2° | 120.0° |
| C32 | C37 | O31 | H371 | 125.2° | 120.1° |
| C32 | C37 | O31 | H372 | 125.3° | 120.0° |
| C32 | C37 | H371 | H372 | 114.2° | 119.9° |
| C37 | C32 | C33 | H331 | 58.9° | 60.0° |
| C37 | C32 | C33 | H332 | 175.8° | 180.0° |
| C37 | C32 | C33 | H333 | 66.4° | 60.0° |
| C32 | C37 | O31 | H31 | 180.0° | 180.0° |
| C33 | C32 | C37 | O31 | 6.1° | 60.0° |
| C33 | C32 | C37 | H371 | 119.1° | 180.0° |
| C33 | C32 | C37 | H372 | 131.4° | 60.0° |
| C32 | C33 | H331 | H332 | 125.3° | 120.0° |
| C32 | C33 | H331 | H333 | 125.3° | 119.9° |
| C32 | C33 | H332 | H333 | 117.5° | 119.9° |
| H32 | C32 | C37 | O31 | 127.3° | 60.0° |
| H32 | C32 | C37 | H371 | 2.1° | 60.0° |
| H32 | C32 | C37 | H372 | 107.4° | 180.0° |
| H32 | C32 | C33 | H331 | 62.3° | 180.0° |
| H32 | C32 | C33 | H332 | 63.0° | 60.0° |
| H32 | C32 | C33 | H333 | 172.4° | 60.0° |
| O31 | C37 | H371 | H372 | 114.3° | 120.0° |
| H371 | C37 | O31 | H31 | 54.8° | 59.9° |
| H372 | C37 | O31 | H31 | 54.7° | 60.0° |
| H331 | C33 | H332 | H333 | 117.5° | 120.0° |
