TFT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.50Å | 1.49Å | |
| P | OP2 | sing | 1.62Å | 1.49Å | |
| P | O3T | sing | 1.62Å | 1.66Å | |
| P | OP3 | sing | 1.62Å | 33.38Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| O3T | C3T | sing | 1.41Å | 1.42Å | |
| N1 | C6 | sing | 1.38Å | 1.38Å | |
| N1 | C2 | sing | 1.40Å | 1.38Å | |
| N1 | C1T | sing | 1.44Å | 1.46Å | |
| C6 | C5 | doub | 1.34Å | 1.35Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | O2 | doub | 1.23Å | 1.22Å | |
| C2 | N3 | sing | 1.40Å | 1.37Å | |
| N3 | C4 | sing | 1.39Å | 1.38Å | |
| N3 | H3 | sing | 1.02Å | 1.02Å | |
| C4 | O4 | doub | 1.23Å | 1.22Å | |
| C4 | C5 | sing | 1.49Å | 1.45Å | |
| C5 | C5M | sing | 1.49Å | 1.50Å | |
| C5M | H71 | sing | 1.09Å | 1.11Å | |
| C5M | H72 | sing | 1.09Å | 1.12Å | |
| C5M | H73 | sing | 1.09Å | 1.11Å | |
| C2T | C1T | sing | 1.52Å | 1.52Å | |
| C2T | C3T | sing | 1.51Å | 1.53Å | |
| C2T | O2T | sing | 1.42Å | 1.42Å | |
| C2T | H2TC | sing | 1.10Å | 1.11Å | |
| C4T | O4T | sing | 1.43Å | 1.45Å | |
| C4T | C3T | sing | 1.51Å | 1.50Å | |
| C4T | H4T1 | sing | 1.09Å | 1.12Å | |
| C4T | H4T2 | sing | 1.10Å | 1.12Å | |
| O4T | C1T | sing | 1.44Å | 1.45Å | |
| C1T | H1TC | sing | 1.10Å | 1.11Å | |
| C3T | H3TC | sing | 1.10Å | 1.12Å | |
| O2T | H2T | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 124.2° | 115.3° |
| OP1 | P | O3T | 111.4° | 115.0° |
| OP1 | P | OP3 | 100.7° | 115.0° |
| OP2 | P | O3T | 101.9° | 103.8° |
| OP2 | P | OP3 | 135.0° | 103.3° |
| P | OP2 | HOP2 | 124.1° | 118.9° |
| O3T | P | OP3 | 59.6° | 102.7° |
| P | O3T | C3T | 116.8° | 118.3° |
| P | OP3 | HOP3 | 100.7° | 118.9° |
| O3T | C3T | C2T | 109.9° | 112.3° |
| O3T | C3T | C4T | 113.0° | 111.1° |
| O3T | C3T | H3TC | 104.9° | 108.8° |
| C6 | N1 | C2 | 120.3° | 121.7° |
| C6 | N1 | C1T | 119.6° | 117.8° |
| N1 | C6 | C5 | 125.0° | 123.8° |
| N1 | C6 | H6 | 118.8° | 115.5° |
| C2 | N1 | C1T | 119.8° | 120.5° |
| N1 | C2 | O2 | 123.7° | 124.5° |
| N1 | C2 | N3 | 116.6° | 114.3° |
| N1 | C1T | C2T | 124.3° | 112.4° |
| N1 | C1T | O4T | 98.7° | 108.9° |
| N1 | C1T | H1TC | 106.4° | 107.2° |
| C5 | C6 | H6 | 116.2° | 120.7° |
| C6 | C5 | C4 | 115.2° | 118.4° |
| C6 | C5 | C5M | 124.0° | 123.6° |
| O2 | C2 | N3 | 119.7° | 121.1° |
| C2 | N3 | C4 | 124.1° | 127.0° |
| C2 | N3 | H3 | 117.6° | 116.4° |
| C4 | N3 | H3 | 118.3° | 116.6° |
| N3 | C4 | O4 | 117.5° | 123.6° |
| N3 | C4 | C5 | 118.5° | 114.8° |
| O4 | C4 | C5 | 123.7° | 121.6° |
| C4 | C5 | C5M | 120.7° | 118.0° |
| C5 | C5M | H71 | 124.0° | 109.7° |
| C5 | C5M | H72 | 107.0° | 109.8° |
| C5 | C5M | H73 | 107.1° | 109.7° |
| H71 | C5M | H72 | 107.1° | 109.3° |
| H71 | C5M | H73 | 107.1° | 109.4° |
| H72 | C5M | H73 | 102.7° | 108.9° |
| C1T | C2T | C3T | 102.9° | 102.0° |
| C1T | C2T | O2T | 105.7° | 110.8° |
| C1T | C2T | H2TC | 114.8° | 112.7° |
| C2T | C1T | O4T | 105.9° | 107.0° |
| C2T | C1T | H1TC | 99.2° | 112.6° |
| C3T | C2T | O2T | 106.0° | 111.7° |
| C3T | C2T | H2TC | 114.5° | 111.4° |
| C2T | C3T | C4T | 102.7° | 101.7° |
| C2T | C3T | H3TC | 114.8° | 111.3° |
| O2T | C2T | H2TC | 112.0° | 108.1° |
| C2T | O2T | H2T | 105.7° | 106.5° |
| O4T | C4T | C3T | 100.7° | 106.3° |
| O4T | C4T | H4T1 | 115.6° | 109.6° |
| O4T | C4T | H4T2 | 115.6° | 108.6° |
| C4T | O4T | C1T | 107.7° | 108.6° |
| C3T | C4T | H4T1 | 115.6° | 112.2° |
| C3T | C4T | H4T2 | 115.6° | 112.2° |
| C4T | C3T | H3TC | 111.7° | 111.7° |
| H4T1 | C4T | H4T2 | 94.8° | 107.8° |
| O4T | C1T | H1TC | 124.6° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | O3T | 126.5° | 126.7° |
| OP1 | P | OP2 | OP3 | 174.8° | 126.4° |
| OP1 | P | O3T | OP3 | 90.1° | 125.7° |
| OP1 | P | OP2 | HOP2 | 180.0° | 48.8° |
| OP1 | P | O3T | C3T | 29.0° | 60.0° |
| OP1 | P | OP3 | HOP3 | 180.0° | 48.1° |
| OP2 | P | O3T | OP3 | 135.5° | 107.4° |
| OP2 | P | O3T | C3T | 163.4° | 173.0° |
| OP2 | P | OP3 | HOP3 | 4.3° | 78.5° |
| O3T | P | OP2 | HOP2 | 53.6° | 175.5° |
| P | O3T | C3T | C2T | 171.5° | 173.1° |
| P | O3T | C3T | C4T | 74.4° | 60.0° |
| P | O3T | C3T | H3TC | 47.5° | 63.3° |
| O3T | P | OP3 | HOP3 | 71.4° | 173.8° |
| OP3 | P | OP2 | HOP2 | 5.1° | 77.6° |
| OP3 | P | O3T | C3T | 61.1° | 65.7° |
| O3T | C3T | C2T | C1T | 89.7° | 155.6° |
| O3T | C3T | C2T | C4T | 120.6° | 118.8° |
| O3T | C3T | C2T | H3TC | 118.0° | 122.2° |
| O3T | C3T | C2T | O2T | 159.5° | 86.1° |
| O3T | C3T | C2T | H2TC | 35.5° | 35.0° |
| O3T | C3T | C4T | O4T | 74.5° | 153.9° |
| O3T | C3T | C4T | H3TC | 118.0° | 121.6° |
| O3T | C3T | C4T | H4T1 | 50.8° | 86.2° |
| O3T | C3T | C4T | H4T2 | 160.2° | 35.4° |
| C6 | N1 | C2 | C1T | 174.0° | 180.0° |
| N1 | C6 | C5 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | O2 | 177.4° | 180.0° |
| C6 | N1 | C2 | N3 | 2.8° | 0.0° |
| N1 | C6 | C5 | C4 | 3.6° | 0.0° |
| N1 | C6 | C5 | C5M | 178.9° | 180.0° |
| C6 | N1 | C1T | C2T | 48.3° | 85.7° |
| C6 | N1 | C1T | O4T | 67.8° | 32.7° |
| C6 | N1 | C1T | H1TC | 162.1° | 150.0° |
| C2 | N1 | C6 | C5 | 3.1° | 0.0° |
| C2 | N1 | C6 | H6 | 176.8° | 180.0° |
| N1 | C2 | O2 | N3 | 179.8° | 179.9° |
| N1 | C2 | N3 | C4 | 3.7° | 0.0° |
| N1 | C2 | N3 | H3 | 176.3° | 180.0° |
| C2 | N1 | C1T | C2T | 137.7° | 94.3° |
| C2 | N1 | C1T | O4T | 106.2° | 147.3° |
| C2 | N1 | C1T | H1TC | 23.9° | 30.1° |
| C1T | N1 | C6 | C5 | 177.1° | 180.0° |
| C1T | N1 | C6 | H6 | 2.8° | 0.1° |
| C1T | N1 | C2 | O2 | 3.4° | 0.1° |
| C1T | N1 | C2 | N3 | 176.8° | 180.0° |
| N1 | C1T | C2T | O4T | 112.7° | 119.5° |
| N1 | C1T | C2T | H1TC | 117.2° | 121.3° |
| N1 | C1T | C2T | C3T | 106.2° | 147.3° |
| N1 | C1T | C2T | O2T | 142.7° | 93.7° |
| N1 | C1T | C2T | H2TC | 18.8° | 27.7° |
| N1 | C1T | O4T | C4T | 151.3° | 128.4° |
| N1 | C1T | O4T | H1TC | 116.9° | 116.4° |
| C6 | C5 | C4 | N3 | 4.1° | 0.0° |
| C6 | C5 | C4 | O4 | 177.9° | 180.0° |
| C6 | C5 | C4 | C5M | 177.6° | 180.0° |
| C6 | C5 | C5M | H71 | 180.0° | 116.4° |
| C6 | C5 | C5M | H72 | 54.8° | 3.8° |
| C6 | C5 | C5M | H73 | 54.8° | 123.4° |
| H6 | C6 | C5 | C4 | 176.3° | 179.9° |
| H6 | C6 | C5 | C5M | 1.2° | 0.0° |
| O2 | C2 | N3 | C4 | 176.5° | 179.9° |
| O2 | C2 | N3 | H3 | 3.5° | 0.1° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 178.6° | 180.0° |
| C2 | N3 | C4 | C5 | 4.5° | 0.0° |
| N3 | C4 | O4 | C5 | 173.8° | 180.0° |
| N3 | C4 | C5 | C5M | 178.3° | 180.0° |
| H3 | N3 | C4 | O4 | 1.4° | 0.0° |
| H3 | N3 | C4 | C5 | 175.6° | 180.0° |
| O4 | C4 | C5 | C5M | 4.5° | 0.0° |
| C4 | C5 | C5M | H71 | 2.6° | 63.6° |
| C4 | C5 | C5M | H72 | 122.6° | 176.2° |
| C4 | C5 | C5M | H73 | 127.9° | 56.6° |
| C5 | C5M | H71 | H72 | 125.2° | 120.4° |
| C5 | C5M | H71 | H73 | 125.3° | 120.4° |
| C5 | C5M | H72 | H73 | 112.5° | 120.1° |
| H71 | C5M | H72 | H73 | 112.6° | 119.5° |
| C1T | C2T | C3T | O2T | 110.7° | 118.4° |
| C1T | C2T | C3T | H2TC | 125.2° | 120.5° |
| C1T | C2T | O2T | H2TC | 125.7° | 124.0° |
| C2T | C1T | O4T | C4T | 21.8° | 6.7° |
| C1T | C2T | C3T | C4T | 30.8° | 36.8° |
| C2T | C1T | O4T | H1TC | 113.5° | 121.8° |
| C1T | C2T | C3T | H3TC | 152.3° | 82.3° |
| C1T | C2T | O2T | H2T | 180.0° | 167.4° |
| C3T | C2T | O2T | H2TC | 125.6° | 123.0° |
| C2T | C3T | C4T | O4T | 43.8° | 34.3° |
| C2T | C3T | C4T | H3TC | 123.6° | 118.7° |
| C2T | C3T | C4T | H4T1 | 169.1° | 154.2° |
| C2T | C3T | C4T | H4T2 | 81.4° | 84.2° |
| C3T | C2T | C1T | O4T | 6.4° | 27.7° |
| C3T | C2T | C1T | H1TC | 136.6° | 91.4° |
| C3T | C2T | O2T | H2T | 71.2° | 79.6° |
| O2T | C2T | C3T | C4T | 79.9° | 155.1° |
| O2T | C2T | C1T | O4T | 104.6° | 146.8° |
| O2T | C2T | C1T | H1TC | 25.6° | 27.6° |
| O2T | C2T | C3T | H3TC | 41.6° | 36.1° |
| H2TC | C2T | C3T | C4T | 156.1° | 83.8° |
| H2TC | C2T | C1T | O4T | 131.4° | 91.9° |
| H2TC | C2T | C1T | H1TC | 98.4° | 149.0° |
| H2TC | C2T | C3T | H3TC | 82.4° | 157.2° |
| H2TC | C2T | O2T | H2T | 54.3° | 43.4° |
| O4T | C4T | C3T | H4T1 | 125.3° | 119.9° |
| O4T | C4T | C3T | H4T2 | 125.3° | 118.5° |
| O4T | C4T | H4T1 | H4T2 | 121.4° | 118.1° |
| C4T | O4T | C1T | H1TC | 91.8° | 115.1° |
| O4T | C4T | C3T | H3TC | 167.4° | 84.5° |
| C3T | C4T | H4T1 | H4T2 | 121.4° | 124.0° |
| C3T | C4T | O4T | C1T | 41.2° | 17.5° |
| H4T1 | C4T | O4T | C1T | 166.5° | 139.0° |
| H4T1 | C4T | C3T | H3TC | 67.3° | 35.4° |
| H4T2 | C4T | O4T | C1T | 84.1° | 103.4° |
| H4T2 | C4T | C3T | H3TC | 42.2° | 157.0° |
