PAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O42 | C4 | sing | 1.34Å | 1.26Å | |
| O41 | C4 | doub | 1.21Å | 1.26Å | |
| C4 | C41 | sing | 1.51Å | 1.51Å | |
| C41 | C32 | sing | 1.53Å | 1.56Å | |
| C32 | C31 | sing | 1.53Å | 1.56Å | |
| C31 | C3 | sing | 1.51Å | 1.52Å | |
| C31 | C22 | sing | 1.53Å | 1.59Å | |
| C3 | O31 | doub | 1.21Å | 1.26Å | |
| C3 | O32 | sing | 1.34Å | 1.26Å | |
| C22 | C21 | sing | 1.53Å | 1.57Å | |
| C21 | C2 | sing | 1.51Å | 1.51Å | |
| C21 | C12 | sing | 1.53Å | 1.58Å | |
| C2 | O21 | doub | 1.21Å | 1.26Å | |
| C2 | O22 | sing | 1.34Å | 1.27Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C11 | C10 | sing | 1.53Å | 1.55Å | |
| C11 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | O12 | sing | 1.34Å | 1.26Å | |
| C1 | O11 | doub | 1.21Å | 1.26Å | |
| O42 | H42 | sing | 0.97Å | 0.95Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O42 | C4 | O41 | 123.1° | 120.0° |
| O42 | C4 | C41 | 119.4° | 120.0° |
| C4 | O42 | H42 | 109.5° | 117.0° |
| O41 | C4 | C41 | 117.5° | 120.0° |
| C4 | C41 | C32 | 113.0° | 109.5° |
| C4 | C41 | H411 | 108.3° | 109.5° |
| C4 | C41 | H412 | 107.5° | 109.4° |
| C41 | C32 | C31 | 114.7° | 109.4° |
| C32 | C41 | H411 | 108.3° | 109.5° |
| C32 | C41 | H412 | 107.5° | 109.4° |
| C41 | C32 | H321 | 107.7° | 109.5° |
| C41 | C32 | H322 | 106.6° | 109.4° |
| C32 | C31 | C3 | 110.5° | 109.5° |
| C32 | C31 | C22 | 111.6° | 109.5° |
| C31 | C32 | H321 | 107.8° | 109.5° |
| C31 | C32 | H322 | 106.6° | 109.5° |
| C32 | C31 | H31 | 108.9° | 109.5° |
| C3 | C31 | C22 | 113.7° | 109.5° |
| C31 | C3 | O31 | 120.3° | 120.0° |
| C31 | C3 | O32 | 116.8° | 120.0° |
| C3 | C31 | H31 | 106.5° | 109.5° |
| C31 | C22 | C21 | 115.7° | 109.5° |
| C22 | C31 | H31 | 105.3° | 109.4° |
| C31 | C22 | H221 | 107.4° | 109.5° |
| C31 | C22 | H222 | 106.0° | 109.4° |
| O31 | C3 | O32 | 122.9° | 120.0° |
| C3 | O32 | H32 | 109.5° | 117.0° |
| C22 | C21 | C2 | 111.5° | 109.5° |
| C22 | C21 | C12 | 110.7° | 109.5° |
| C21 | C22 | H221 | 107.4° | 109.5° |
| C21 | C22 | H222 | 106.0° | 109.5° |
| C22 | C21 | H21 | 108.8° | 109.5° |
| C2 | C21 | C12 | 113.8° | 109.5° |
| C21 | C2 | O21 | 120.3° | 120.0° |
| C21 | C2 | O22 | 116.4° | 120.0° |
| C2 | C21 | H21 | 105.4° | 109.5° |
| C21 | C12 | C11 | 115.0° | 109.5° |
| C12 | C21 | H21 | 106.3° | 109.4° |
| C21 | C12 | H121 | 107.7° | 109.5° |
| C21 | C12 | H122 | 106.4° | 109.5° |
| O21 | C2 | O22 | 123.3° | 120.0° |
| C2 | O22 | H22 | 109.5° | 117.0° |
| C12 | C11 | C10 | 110.7° | 109.5° |
| C12 | C11 | C1 | 112.0° | 109.5° |
| C11 | C12 | H121 | 107.7° | 109.4° |
| C11 | C12 | H122 | 106.4° | 109.5° |
| C12 | C11 | H11 | 106.5° | 109.5° |
| C10 | C11 | C1 | 108.3° | 109.5° |
| C10 | C11 | H11 | 110.4° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.5° | 109.4° |
| C11 | C10 | H103 | 109.5° | 109.4° |
| C11 | C1 | O12 | 119.2° | 120.0° |
| C11 | C1 | O11 | 118.0° | 120.0° |
| C1 | C11 | H11 | 109.0° | 109.5° |
| O12 | C1 | O11 | 122.7° | 120.0° |
| C1 | O12 | H12 | 109.5° | 117.0° |
| H411 | C41 | H412 | 112.2° | 109.5° |
| H321 | C32 | H322 | 113.7° | 109.5° |
| H221 | C22 | H222 | 114.5° | 109.5° |
| H121 | C12 | H122 | 113.8° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C4 | O41 | C41 | 179.7° | 179.9° |
| O42 | C4 | C41 | C32 | 48.1° | 180.0° |
| O42 | C4 | C41 | H411 | 71.9° | 59.9° |
| O42 | C4 | C41 | H412 | 166.6° | 60.1° |
| O41 | C4 | C41 | C32 | 132.2° | 0.1° |
| O41 | C4 | O42 | H42 | 0.0° | 0.1° |
| O41 | C4 | C41 | H411 | 107.8° | 120.0° |
| O41 | C4 | C41 | H412 | 13.7° | 120.0° |
| C4 | C41 | C32 | H411 | 120.0° | 120.1° |
| C4 | C41 | C32 | H412 | 118.5° | 119.9° |
| C4 | C41 | C32 | C31 | 71.6° | 180.0° |
| C41 | C4 | O42 | H42 | 179.7° | 180.0° |
| C4 | C41 | H411 | H412 | 118.6° | 120.0° |
| C4 | C41 | C32 | H321 | 48.4° | 59.9° |
| C4 | C41 | C32 | H322 | 170.8° | 60.1° |
| C41 | C32 | C31 | H321 | 120.0° | 120.1° |
| C41 | C32 | C31 | H322 | 117.6° | 119.9° |
| C41 | C32 | C31 | C3 | 165.2° | 65.1° |
| C41 | C32 | C31 | C22 | 67.3° | 175.0° |
| C32 | C41 | H411 | H412 | 118.6° | 120.0° |
| C41 | C32 | H321 | H322 | 117.8° | 120.0° |
| C41 | C32 | C31 | H31 | 48.5° | 55.0° |
| C32 | C31 | C3 | C22 | 126.4° | 120.0° |
| C32 | C31 | C3 | H31 | 118.1° | 120.1° |
| C32 | C31 | C22 | H31 | 118.0° | 120.0° |
| C32 | C31 | C3 | O31 | 97.4° | 0.0° |
| C32 | C31 | C3 | O32 | 83.2° | 180.0° |
| C32 | C31 | C22 | C21 | 177.7° | 175.0° |
| C31 | C32 | C41 | H411 | 168.4° | 59.9° |
| C31 | C32 | C41 | H412 | 46.9° | 60.0° |
| C31 | C32 | H321 | H322 | 117.9° | 120.0° |
| C32 | C31 | C22 | H221 | 57.7° | 65.0° |
| C32 | C31 | C22 | H222 | 65.2° | 55.0° |
| C3 | C31 | C22 | H31 | 116.2° | 120.0° |
| C31 | C3 | O31 | O32 | 179.4° | 179.9° |
| C3 | C31 | C22 | C21 | 51.9° | 65.0° |
| C3 | C31 | C32 | H321 | 45.2° | 55.0° |
| C3 | C31 | C32 | H322 | 77.2° | 175.0° |
| C3 | C31 | C22 | H221 | 68.1° | 55.0° |
| C3 | C31 | C22 | H222 | 169.1° | 175.0° |
| C31 | C3 | O32 | H32 | 179.4° | 180.0° |
| C22 | C31 | C3 | O31 | 29.0° | 120.0° |
| C22 | C31 | C3 | O32 | 150.4° | 60.0° |
| C31 | C22 | C21 | H221 | 120.0° | 120.0° |
| C31 | C22 | C21 | H222 | 117.2° | 119.9° |
| C31 | C22 | C21 | C2 | 48.8° | 65.0° |
| C31 | C22 | C21 | C12 | 176.6° | 175.0° |
| C22 | C31 | C32 | H321 | 172.8° | 65.0° |
| C22 | C31 | C32 | H322 | 50.4° | 55.1° |
| C31 | C22 | H221 | H222 | 117.4° | 120.0° |
| C31 | C22 | C21 | H21 | 67.0° | 55.1° |
| O31 | C3 | C31 | H31 | 144.5° | 120.1° |
| O31 | C3 | O32 | H32 | 0.0° | 0.1° |
| O32 | C3 | C31 | H31 | 34.9° | 60.0° |
| C22 | C21 | C2 | C12 | 126.1° | 120.0° |
| C22 | C21 | C2 | H21 | 117.9° | 120.0° |
| C22 | C21 | C12 | H21 | 118.0° | 120.0° |
| C22 | C21 | C2 | O21 | 76.6° | 35.1° |
| C22 | C21 | C2 | O22 | 102.3° | 144.9° |
| C22 | C21 | C12 | C11 | 175.4° | 64.4° |
| C21 | C22 | C31 | H31 | 64.3° | 55.0° |
| C21 | C22 | H221 | H222 | 117.5° | 120.0° |
| C22 | C21 | C12 | H121 | 64.6° | 55.6° |
| C22 | C21 | C12 | H122 | 57.8° | 175.6° |
| C2 | C21 | C12 | H21 | 115.5° | 120.0° |
| C21 | C2 | O21 | O22 | 178.8° | 180.0° |
| C2 | C21 | C12 | C11 | 48.9° | 175.6° |
| C2 | C21 | C22 | H221 | 168.8° | 175.0° |
| C2 | C21 | C22 | H222 | 68.3° | 55.0° |
| C2 | C21 | C12 | H121 | 168.9° | 64.5° |
| C2 | C21 | C12 | H122 | 68.7° | 55.5° |
| C21 | C2 | O22 | H22 | 178.9° | 174.6° |
| C12 | C21 | C2 | O21 | 49.5° | 84.9° |
| C12 | C21 | C2 | O22 | 131.6° | 95.1° |
| C21 | C12 | C11 | H121 | 120.0° | 120.0° |
| C21 | C12 | C11 | H122 | 117.5° | 120.0° |
| C21 | C12 | C11 | C10 | 171.9° | 64.4° |
| C21 | C12 | C11 | C1 | 67.2° | 175.6° |
| C12 | C21 | C22 | H221 | 63.5° | 55.0° |
| C12 | C21 | C22 | H222 | 59.4° | 65.1° |
| C21 | C12 | H121 | H122 | 117.7° | 120.0° |
| C21 | C12 | C11 | H11 | 51.9° | 55.6° |
| O21 | C2 | C21 | H21 | 165.5° | 155.1° |
| O21 | C2 | O22 | H22 | 0.0° | 5.4° |
| O22 | C2 | C21 | H21 | 15.6° | 24.9° |
| C12 | C11 | C10 | C1 | 123.1° | 120.0° |
| C12 | C11 | C10 | H11 | 117.7° | 120.0° |
| C12 | C11 | C1 | H11 | 117.6° | 120.0° |
| C12 | C11 | C1 | O12 | 81.1° | 180.0° |
| C12 | C11 | C1 | O11 | 99.2° | 0.0° |
| C11 | C12 | C21 | H21 | 66.6° | 55.6° |
| C11 | C12 | H121 | H122 | 117.8° | 120.0° |
| C12 | C11 | C10 | H101 | 140.9° | 53.9° |
| C12 | C11 | C10 | H102 | 20.9° | 66.1° |
| C12 | C11 | C10 | H103 | 99.1° | 173.9° |
| C10 | C11 | C1 | H11 | 120.1° | 120.0° |
| C10 | C11 | C1 | O12 | 41.2° | 60.0° |
| C10 | C11 | C1 | O11 | 138.6° | 120.0° |
| C10 | C11 | C12 | H121 | 68.1° | 175.6° |
| C10 | C11 | C12 | H122 | 54.4° | 55.6° |
| C11 | C10 | H101 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H103 | 120.0° | 120.0° |
| C11 | C10 | H102 | H103 | 120.0° | 119.9° |
| C11 | C1 | O12 | O11 | 179.7° | 180.0° |
| C1 | C11 | C12 | H121 | 52.8° | 55.7° |
| C1 | C11 | C12 | H122 | 175.3° | 64.3° |
| C1 | C11 | C10 | H101 | 17.8° | 66.1° |
| C1 | C11 | C10 | H102 | 102.2° | 173.9° |
| C1 | C11 | C10 | H103 | 137.8° | 53.9° |
| C11 | C1 | O12 | H12 | 179.7° | 180.0° |
| O12 | C1 | C11 | H11 | 161.3° | 60.0° |
| O11 | C1 | C11 | H11 | 18.5° | 120.1° |
| O11 | C1 | O12 | H12 | 0.0° | 0.0° |
| H411 | C41 | C32 | H321 | 71.6° | 180.0° |
| H411 | C41 | C32 | H322 | 50.8° | 60.0° |
| H412 | C41 | C32 | H321 | 166.9° | 60.0° |
| H412 | C41 | C32 | H322 | 70.8° | 180.0° |
| H321 | C32 | C31 | H31 | 71.4° | 175.1° |
| H322 | C32 | C31 | H31 | 166.2° | 64.9° |
| H31 | C31 | C22 | H221 | 175.7° | 175.0° |
| H31 | C31 | C22 | H222 | 52.9° | 65.0° |
| H221 | C22 | C21 | H21 | 53.0° | 65.0° |
| H222 | C22 | C21 | H21 | 175.8° | 175.0° |
| H21 | C21 | C12 | H121 | 53.4° | 175.5° |
| H21 | C21 | C12 | H122 | 175.8° | 64.5° |
| H121 | C12 | C11 | H11 | 171.9° | 64.4° |
| H122 | C12 | C11 | H11 | 65.6° | 175.6° |
| H11 | C11 | C10 | H101 | 101.4° | 173.9° |
| H11 | C11 | C10 | H102 | 138.6° | 53.9° |
| H11 | C11 | C10 | H103 | 18.6° | 66.1° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
