TA8
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 | 1.49Å | |
| C41 | C32 | sing | 1.53Å | 1.50Å | |
| C32 | C31 | sing | 1.53Å | 1.49Å | |
| C3 | O31 | doub | 1.21Å | 1.26Å | |
| C3 | O32 | sing | 1.34Å | 1.26Å | |
| C3 | C31 | sing | 1.51Å | 1.48Å | |
| C22 | C21 | sing | 1.53Å | 1.49Å | |
| C22 | C31 | sing | 1.53Å | 1.50Å | |
| C2 | O21 | doub | 1.21Å | 1.26Å | |
| C2 | O22 | sing | 1.34Å | 1.26Å | |
| C2 | C21 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | sing | 1.53Å | 1.49Å | |
| C11 | C1 | sing | 1.51Å | 1.47Å | |
| C12 | C21 | sing | 1.53Å | 1.48Å | |
| C1 | O12 | sing | 1.34Å | 1.26Å | |
| C1 | O11 | doub | 1.21Å | 1.25Å | |
| 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 | |
| O32 | H32 | sing | 0.97Å | 0.95Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | 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 | 120.4° | 120.0° |
| O42 | C4 | C41 | 120.9° | 120.0° |
| C4 | O42 | H42 | 109.5° | 117.0° |
| O41 | C4 | C41 | 118.7° | 120.0° |
| C4 | C41 | C32 | 115.8° | 109.5° |
| C4 | C41 | H411 | 107.9° | 109.5° |
| C4 | C41 | H412 | 107.9° | 109.5° |
| C41 | C32 | C31 | 117.4° | 109.5° |
| C32 | C41 | H411 | 107.9° | 109.5° |
| C32 | C41 | H412 | 107.9° | 109.5° |
| C41 | C32 | H321 | 107.5° | 109.5° |
| C41 | C32 | H322 | 107.5° | 109.6° |
| C32 | C31 | C3 | 109.7° | 109.5° |
| C32 | C31 | C22 | 112.3° | 109.5° |
| C31 | C32 | H321 | 107.5° | 109.4° |
| C31 | C32 | H322 | 107.5° | 109.4° |
| C32 | C31 | H31 | 108.7° | 109.5° |
| O31 | C3 | O32 | 120.9° | 120.0° |
| O31 | C3 | C31 | 119.5° | 120.0° |
| O32 | C3 | C31 | 119.5° | 120.0° |
| C3 | O32 | H32 | 109.5° | 117.0° |
| C3 | C31 | C22 | 108.8° | 109.5° |
| C3 | C31 | H31 | 108.8° | 109.5° |
| C21 | C22 | C31 | 116.6° | 109.4° |
| C22 | C21 | C2 | 111.8° | 109.4° |
| C22 | C21 | C12 | 109.7° | 109.4° |
| C21 | C22 | H221 | 107.6° | 109.4° |
| C21 | C22 | H222 | 107.7° | 109.5° |
| C22 | C21 | H21 | 109.3° | 109.5° |
| C22 | C31 | H31 | 108.6° | 109.4° |
| C31 | C22 | H221 | 107.7° | 109.4° |
| C31 | C22 | H222 | 107.6° | 109.5° |
| O21 | C2 | O22 | 119.5° | 120.0° |
| O21 | C2 | C21 | 120.5° | 120.0° |
| O22 | C2 | C21 | 120.0° | 120.0° |
| C2 | O22 | H22 | 109.5° | 117.0° |
| C2 | C21 | C12 | 107.4° | 109.5° |
| C2 | C21 | H21 | 109.3° | 109.5° |
| C10 | C11 | C12 | 110.7° | 109.4° |
| C10 | C11 | C1 | 112.3° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C11 | C10 | H102 | 109.4° | 109.5° |
| C11 | C10 | H103 | 109.5° | 109.5° |
| C10 | C11 | H11 | 108.8° | 109.4° |
| C12 | C11 | C1 | 107.2° | 109.5° |
| C11 | C12 | C21 | 114.6° | 109.5° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C11 | C12 | H121 | 108.2° | 109.5° |
| C11 | C12 | H122 | 108.2° | 109.4° |
| C11 | C1 | O12 | 121.2° | 120.0° |
| C11 | C1 | O11 | 117.5° | 120.0° |
| C1 | C11 | H11 | 109.0° | 109.5° |
| C12 | C21 | H21 | 109.4° | 109.5° |
| C21 | C12 | H121 | 108.2° | 109.5° |
| C21 | C12 | H122 | 108.2° | 109.5° |
| O12 | C1 | O11 | 121.4° | 120.0° |
| C1 | O12 | H12 | 109.5° | 117.0° |
| H411 | C41 | H412 | 109.5° | 109.4° |
| H321 | C32 | H322 | 109.5° | 109.4° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O42 | C4 | O41 | C41 | 179.0° | 179.9° |
| O42 | C4 | C41 | C32 | 121.1° | 180.0° |
| O42 | C4 | C41 | H411 | 118.0° | 60.0° |
| O42 | C4 | C41 | H412 | 0.1° | 60.0° |
| O41 | C4 | C41 | C32 | 58.0° | 0.0° |
| O41 | C4 | O42 | H42 | 0.0° | 0.1° |
| O41 | C4 | C41 | H411 | 63.0° | 120.0° |
| O41 | C4 | C41 | H412 | 178.9° | 120.1° |
| C4 | C41 | C32 | H411 | 120.9° | 120.0° |
| C4 | C41 | C32 | H412 | 120.9° | 120.0° |
| C4 | C41 | C32 | C31 | 54.5° | 180.0° |
| C41 | C4 | O42 | H42 | 179.0° | 180.0° |
| C4 | C41 | H411 | H412 | 117.1° | 120.0° |
| C4 | C41 | C32 | H321 | 66.6° | 60.0° |
| C4 | C41 | C32 | H322 | 175.6° | 60.0° |
| C41 | C32 | C31 | H321 | 121.1° | 120.0° |
| C41 | C32 | C31 | H322 | 121.1° | 120.1° |
| C41 | C32 | C31 | C3 | 70.8° | 65.0° |
| C41 | C32 | C31 | C22 | 168.2° | 175.0° |
| C32 | C41 | H411 | H412 | 117.1° | 120.0° |
| C41 | C32 | H321 | H322 | 116.4° | 120.1° |
| C41 | C32 | C31 | H31 | 48.0° | 55.0° |
| C32 | C31 | C3 | O31 | 133.0° | 0.0° |
| C32 | C31 | C3 | O32 | 48.1° | 180.0° |
| C32 | C31 | C3 | C22 | 123.2° | 120.0° |
| C32 | C31 | C3 | H31 | 118.7° | 120.0° |
| C32 | C31 | C22 | C21 | 66.7° | 175.0° |
| C32 | C31 | C22 | H31 | 120.2° | 120.0° |
| C31 | C32 | C41 | H411 | 175.4° | 60.0° |
| C31 | C32 | C41 | H412 | 66.4° | 60.0° |
| C31 | C32 | H321 | H322 | 116.4° | 119.9° |
| C32 | C31 | C22 | H221 | 172.3° | 65.1° |
| C32 | C31 | C22 | H222 | 54.3° | 55.0° |
| O31 | C3 | O32 | C31 | 178.9° | 180.0° |
| O31 | C3 | C31 | C22 | 103.8° | 120.0° |
| O31 | C3 | C31 | H31 | 14.3° | 120.0° |
| O31 | C3 | O32 | H32 | 0.0° | 0.0° |
| O32 | C3 | C31 | C22 | 75.1° | 60.0° |
| O32 | C3 | C31 | H31 | 166.8° | 60.0° |
| C3 | C31 | C22 | C21 | 171.7° | 65.0° |
| C3 | C31 | C22 | H31 | 118.2° | 120.0° |
| C3 | C31 | C32 | H321 | 168.1° | 175.0° |
| C3 | C31 | C32 | H322 | 50.3° | 55.0° |
| C31 | C3 | O32 | H32 | 178.8° | 180.0° |
| C3 | C31 | C22 | H221 | 50.7° | 54.9° |
| C3 | C31 | C22 | H222 | 67.3° | 175.0° |
| C21 | C22 | C31 | H221 | 121.0° | 119.9° |
| C21 | C22 | C31 | H222 | 121.0° | 120.0° |
| C22 | C21 | C2 | O21 | 47.5° | 0.1° |
| C22 | C21 | C2 | O22 | 132.6° | 180.0° |
| C22 | C21 | C2 | C12 | 120.3° | 119.9° |
| C22 | C21 | C2 | H21 | 121.1° | 120.0° |
| C22 | C21 | C12 | C11 | 148.7° | 175.1° |
| C22 | C21 | C12 | H21 | 119.8° | 120.0° |
| C21 | C22 | C31 | H31 | 53.5° | 55.0° |
| C21 | C22 | H221 | H222 | 116.8° | 120.0° |
| C22 | C21 | C12 | H121 | 90.6° | 55.0° |
| C22 | C21 | C12 | H122 | 27.9° | 65.0° |
| C31 | C22 | C21 | C2 | 172.6° | 65.1° |
| C31 | C22 | C21 | C12 | 68.4° | 175.0° |
| C22 | C31 | C32 | H321 | 47.0° | 54.9° |
| C22 | C31 | C32 | H322 | 70.7° | 65.0° |
| C31 | C22 | H221 | H222 | 116.8° | 120.0° |
| C31 | C22 | C21 | H21 | 51.5° | 55.0° |
| O21 | C2 | O22 | C21 | 179.9° | 180.0° |
| O21 | C2 | C21 | C12 | 167.8° | 120.0° |
| O21 | C2 | C21 | H21 | 73.7° | 120.0° |
| O21 | C2 | O22 | H22 | 0.0° | 0.0° |
| O22 | C2 | C21 | C12 | 12.3° | 60.0° |
| O22 | C2 | C21 | H21 | 106.2° | 60.0° |
| C2 | C21 | C12 | C11 | 27.0° | 65.0° |
| C2 | C21 | C12 | H21 | 118.6° | 120.0° |
| C2 | C21 | C22 | H221 | 66.3° | 175.0° |
| C2 | C21 | C22 | H222 | 51.6° | 55.0° |
| C21 | C2 | O22 | H22 | 179.9° | 180.0° |
| C2 | C21 | C12 | H121 | 147.8° | 175.0° |
| C2 | C21 | C12 | H122 | 93.7° | 55.0° |
| C10 | C11 | C12 | C1 | 122.8° | 120.0° |
| C10 | C11 | C12 | H11 | 119.5° | 120.0° |
| C10 | C11 | C1 | H11 | 120.6° | 120.0° |
| C10 | C11 | C12 | C21 | 82.9° | 65.0° |
| C10 | C11 | C1 | O12 | 69.0° | 60.0° |
| C10 | C11 | C1 | O11 | 112.1° | 120.0° |
| C11 | C10 | H101 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H103 | 120.0° | 120.0° |
| C11 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C11 | C12 | H121 | 37.8° | 55.0° |
| C10 | C11 | C12 | H122 | 156.3° | 175.0° |
| C12 | C11 | C1 | H11 | 117.6° | 120.1° |
| C11 | C12 | C21 | H121 | 120.7° | 120.0° |
| C11 | C12 | C21 | H122 | 120.7° | 120.0° |
| C12 | C11 | C1 | O12 | 169.2° | 180.0° |
| C12 | C11 | C1 | O11 | 9.7° | 0.1° |
| C11 | C12 | C21 | H21 | 91.5° | 55.0° |
| C12 | C11 | C10 | H101 | 180.0° | 60.0° |
| C12 | C11 | C10 | H102 | 60.0° | 60.0° |
| C12 | C11 | C10 | H103 | 60.0° | 180.0° |
| C11 | C12 | H121 | H122 | 117.7° | 119.9° |
| C1 | C11 | C12 | C21 | 154.3° | 175.0° |
| C11 | C1 | O12 | O11 | 178.9° | 179.9° |
| C1 | C11 | C10 | H101 | 60.2° | 60.0° |
| C1 | C11 | C10 | H102 | 59.8° | 180.0° |
| C1 | C11 | C10 | H103 | 179.8° | 60.0° |
| C1 | C11 | C12 | H121 | 84.9° | 64.9° |
| C1 | C11 | C12 | H122 | 33.6° | 55.0° |
| C11 | C1 | O12 | H12 | 178.9° | 179.9° |
| C12 | C21 | C22 | H221 | 52.6° | 55.1° |
| C12 | C21 | C22 | H222 | 170.6° | 65.0° |
| C21 | C12 | C11 | H11 | 36.6° | 55.0° |
| C21 | C12 | H121 | H122 | 117.7° | 120.0° |
| O12 | C1 | C11 | H11 | 51.7° | 59.9° |
| O11 | C1 | C11 | H11 | 127.3° | 120.0° |
| O11 | C1 | O12 | H12 | 0.0° | 0.0° |
| H411 | C41 | C32 | H321 | 54.3° | 180.0° |
| H411 | C41 | C32 | H322 | 63.4° | 60.0° |
| H412 | C41 | C32 | H321 | 172.4° | 60.0° |
| H412 | C41 | C32 | H322 | 54.7° | 180.0° |
| H321 | C32 | C31 | H31 | 73.2° | 65.0° |
| H322 | C32 | C31 | H31 | 169.1° | 175.1° |
| H31 | C31 | C22 | H221 | 67.5° | 175.0° |
| H31 | C31 | C22 | H222 | 174.5° | 65.0° |
| H221 | C22 | C21 | H21 | 172.5° | 64.9° |
| H222 | C22 | C21 | H21 | 69.5° | 175.0° |
| H21 | C21 | C12 | H121 | 29.2° | 65.0° |
| H21 | C21 | C12 | H122 | 147.7° | 175.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H101 | C10 | C11 | H11 | 60.6° | 180.0° |
| H102 | C10 | C11 | H11 | 179.5° | 60.0° |
| H103 | C10 | C11 | H11 | 59.5° | 60.0° |
| H11 | C11 | C12 | H121 | 157.3° | 175.0° |
| H11 | C11 | C12 | H122 | 84.2° | 65.0° |
