TFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP2 | sing | 1.62Å | 1.43Å | |
| P | OP1 | doub | 1.50Å | 1.51Å | |
| P | C9' | sing | 1.78Å | 1.64Å | |
| P | OP3 | sing | 1.62Å | 146.06Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| C9' | O9' | sing | 1.42Å | 1.52Å | |
| C9' | H9'1 | sing | 1.09Å | 1.11Å | |
| C9' | H9'2 | sing | 1.09Å | 1.11Å | |
| O9' | C7' | sing | 1.42Å | 1.36Å | |
| C8' | C7' | sing | 1.52Å | 1.73Å | |
| C8' | H8'1 | sing | 1.09Å | 1.12Å | |
| C8' | H8'2 | sing | 1.09Å | 1.12Å | |
| C8' | H8'3 | sing | 1.10Å | 1.12Å | |
| C7' | C6' | sing | 1.53Å | 1.50Å | |
| C7' | H7' | sing | 1.10Å | 1.11Å | |
| C6' | N9 | sing | 1.46Å | 1.39Å | |
| C6' | H6'1 | sing | 1.10Å | 1.12Å | |
| C6' | H6'2 | sing | 1.10Å | 1.11Å | |
| N9 | C4 | sing | 1.35Å | 1.32Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.42Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.30Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.35Å | 1.28Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | doub | 1.35Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.41Å | 1.36Å | |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| N6 | HN61 | sing | 1.00Å | 1.02Å | |
| N6 | HN62 | sing | 1.00Å | 1.02Å | |
| C5 | N7 | sing | 1.37Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP2 | P | OP1 | 126.0° | 115.2° |
| OP2 | P | C9' | 97.0° | 103.7° |
| OP2 | P | OP3 | 85.1° | 103.3° |
| P | OP2 | HOP2 | 126.0° | 118.9° |
| OP1 | P | C9' | 101.8° | 114.8° |
| OP1 | P | OP3 | 44.3° | 115.0° |
| C9' | P | OP3 | 128.5° | 103.2° |
| P | C9' | O9' | 111.6° | 104.9° |
| P | C9' | H9'1 | 111.4° | 110.5° |
| P | C9' | H9'2 | 111.4° | 111.0° |
| P | OP3 | HOP3 | 85.1° | 119.0° |
| O9' | C9' | H9'1 | 111.4° | 110.3° |
| O9' | C9' | H9'2 | 111.4° | 110.4° |
| C9' | O9' | C7' | 107.9° | 111.6° |
| H9'1 | C9' | H9'2 | 99.0° | 109.7° |
| O9' | C7' | C8' | 112.8° | 107.4° |
| O9' | C7' | C6' | 106.8° | 109.9° |
| O9' | C7' | H7' | 109.6° | 108.0° |
| C7' | C8' | H8'1 | 112.8° | 111.3° |
| C7' | C8' | H8'2 | 111.0° | 110.4° |
| C7' | C8' | H8'3 | 111.0° | 111.0° |
| C8' | C7' | C6' | 111.1° | 110.8° |
| C8' | C7' | H7' | 105.2° | 109.1° |
| H8'1 | C8' | H8'2 | 111.0° | 108.6° |
| H8'1 | C8' | H8'3 | 111.0° | 108.8° |
| H8'2 | C8' | H8'3 | 99.3° | 106.7° |
| C6' | C7' | H7' | 111.4° | 111.5° |
| C7' | C6' | N9 | 147.5° | 112.7° |
| C7' | C6' | H6'1 | 99.5° | 111.1° |
| C7' | C6' | H6'2 | 99.5° | 111.1° |
| N9 | C6' | H6'1 | 99.5° | 106.5° |
| N9 | C6' | H6'2 | 99.5° | 107.4° |
| C6' | N9 | C4 | 115.0° | 126.2° |
| C6' | N9 | C8 | 138.2° | 125.4° |
| H6'1 | C6' | H6'2 | 107.3° | 107.6° |
| C4 | N9 | C8 | 106.8° | 108.4° |
| N9 | C4 | N3 | 118.2° | 128.3° |
| N9 | C4 | C5 | 108.8° | 104.5° |
| N9 | C8 | N7 | 109.4° | 111.5° |
| N9 | C8 | H8 | 127.2° | 122.9° |
| N3 | C4 | C5 | 132.9° | 127.3° |
| C4 | N3 | C2 | 111.5° | 110.4° |
| C4 | C5 | C6 | 112.2° | 116.8° |
| C4 | C5 | N7 | 111.1° | 110.8° |
| N3 | C2 | N1 | 125.5° | 128.8° |
| N3 | C2 | H2 | 114.8° | 115.6° |
| N1 | C2 | H2 | 119.8° | 115.6° |
| C2 | N1 | C6 | 121.2° | 117.5° |
| N1 | C6 | N6 | 116.4° | 120.2° |
| N1 | C6 | C5 | 116.6° | 119.1° |
| N6 | C6 | C5 | 126.9° | 120.7° |
| C6 | N6 | HN61 | 116.4° | 119.4° |
| C6 | N6 | HN62 | 109.7° | 119.4° |
| C6 | C5 | N7 | 136.6° | 132.4° |
| HN61 | N6 | HN62 | 109.7° | 120.8° |
| C5 | N7 | C8 | 103.7° | 104.8° |
| N7 | C8 | H8 | 123.4° | 125.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP2 | P | OP1 | C9' | 107.8° | 120.4° |
| OP2 | P | OP1 | OP3 | 26.3° | 120.0° |
| OP2 | P | C9' | OP3 | 89.3° | 107.5° |
| OP2 | P | C9' | O9' | 12.0° | 67.7° |
| OP2 | P | C9' | H9'1 | 137.2° | 173.4° |
| OP2 | P | C9' | H9'2 | 113.3° | 51.5° |
| OP2 | P | OP3 | HOP3 | 180.0° | 74.6° |
| OP1 | P | C9' | OP3 | 39.8° | 126.0° |
| OP1 | P | OP2 | HOP2 | 180.0° | 51.6° |
| OP1 | P | C9' | O9' | 117.2° | 58.8° |
| OP1 | P | C9' | H9'1 | 8.1° | 60.0° |
| OP1 | P | C9' | H9'2 | 117.6° | 178.1° |
| OP1 | P | OP3 | HOP3 | 21.1° | 51.8° |
| C9' | P | OP2 | HOP2 | 69.9° | 178.0° |
| P | C9' | O9' | H9'1 | 125.2° | 119.0° |
| P | C9' | O9' | H9'2 | 125.2° | 119.6° |
| P | C9' | H9'1 | H9'2 | 117.3° | 122.7° |
| P | C9' | O9' | C7' | 136.1° | 178.9° |
| C9' | P | OP3 | HOP3 | 84.9° | 177.7° |
| OP3 | P | OP2 | HOP2 | 161.8° | 74.6° |
| OP3 | P | C9' | O9' | 77.3° | 175.2° |
| OP3 | P | C9' | H9'1 | 47.9° | 66.0° |
| OP3 | P | C9' | H9'2 | 157.4° | 56.0° |
| O9' | C9' | H9'1 | H9'2 | 117.4° | 121.8° |
| C9' | O9' | C7' | C8' | 56.5° | 180.0° |
| C9' | O9' | C7' | C6' | 178.8° | 59.3° |
| C9' | O9' | C7' | H7' | 60.4° | 62.5° |
| H9'1 | C9' | O9' | C7' | 10.8° | 60.0° |
| H9'2 | C9' | O9' | C7' | 98.7° | 61.5° |
| O9' | C7' | C8' | C6' | 119.9° | 120.1° |
| O9' | C7' | C8' | H7' | 119.4° | 116.8° |
| O9' | C7' | C8' | H8'1 | 180.0° | 55.2° |
| O9' | C7' | C8' | H8'2 | 54.7° | 175.8° |
| O9' | C7' | C8' | H8'3 | 54.7° | 66.1° |
| O9' | C7' | C6' | H7' | 119.7° | 119.7° |
| O9' | C7' | C6' | N9 | 5.7° | 179.1° |
| O9' | C7' | C6' | H6'1 | 119.5° | 61.4° |
| O9' | C7' | C6' | H6'2 | 131.0° | 58.4° |
| C7' | C8' | H8'1 | H8'2 | 125.3° | 121.7° |
| C7' | C8' | H8'1 | H8'3 | 125.3° | 122.6° |
| C7' | C8' | H8'2 | H8'3 | 116.9° | 120.7° |
| C8' | C7' | C6' | H7' | 117.0° | 121.8° |
| C8' | C7' | C6' | N9 | 129.1° | 60.5° |
| C8' | C7' | C6' | H6'1 | 3.8° | 180.0° |
| C8' | C7' | C6' | H6'2 | 105.7° | 60.1° |
| H8'1 | C8' | H8'2 | H8'3 | 116.9° | 117.1° |
| H8'1 | C8' | C7' | C6' | 60.1° | 175.3° |
| H8'1 | C8' | C7' | H7' | 60.6° | 61.6° |
| H8'2 | C8' | C7' | C6' | 65.2° | 64.1° |
| H8'2 | C8' | C7' | H7' | 174.2° | 59.1° |
| H8'3 | C8' | C7' | C6' | 174.6° | 54.0° |
| H8'3 | C8' | C7' | H7' | 64.7° | 177.1° |
| C7' | C6' | N9 | H6'1 | 125.2° | 122.1° |
| C7' | C6' | N9 | H6'2 | 125.2° | 122.8° |
| C7' | C6' | H6'1 | H6'2 | 103.2° | 121.9° |
| C7' | C6' | N9 | C4 | 177.1° | 90.1° |
| C7' | C6' | N9 | C8 | 0.4° | 90.0° |
| H7' | C7' | C6' | N9 | 114.0° | 61.2° |
| H7' | C7' | C6' | H6'1 | 120.8° | 58.3° |
| H7' | C7' | C6' | H6'2 | 11.3° | 178.1° |
| N9 | C6' | H6'1 | H6'2 | 103.2° | 115.0° |
| C6' | N9 | C4 | C8 | 177.7° | 179.9° |
| C6' | N9 | C4 | N3 | 2.7° | 0.2° |
| C6' | N9 | C4 | C5 | 173.4° | 180.0° |
| C6' | N9 | C8 | N7 | 172.4° | 180.0° |
| C6' | N9 | C8 | H8 | 7.7° | 0.1° |
| H6'1 | C6' | N9 | C4 | 57.6° | 32.1° |
| H6'1 | C6' | N9 | C8 | 125.7° | 147.8° |
| H6'2 | C6' | N9 | C4 | 51.9° | 147.2° |
| H6'2 | C6' | N9 | C8 | 124.8° | 32.7° |
| N9 | C4 | N3 | C5 | 175.0° | 179.8° |
| N9 | C4 | N3 | C2 | 176.8° | 179.9° |
| N9 | C4 | C5 | C6 | 174.9° | 180.0° |
| N9 | C4 | C5 | N7 | 2.8° | 0.0° |
| C4 | N9 | C8 | N7 | 4.5° | 0.1° |
| C4 | N9 | C8 | H8 | 175.4° | 180.0° |
| C8 | N9 | C4 | N3 | 179.6° | 179.9° |
| C8 | N9 | C4 | C5 | 4.3° | 0.1° |
| N9 | C8 | N7 | C5 | 2.7° | 0.1° |
| N9 | C8 | N7 | H8 | 179.9° | 179.9° |
| C4 | N3 | C2 | N1 | 1.7° | 0.0° |
| C4 | N3 | C2 | H2 | 178.2° | 179.9° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | C5 | N7 | 178.1° | 179.9° |
| C5 | C4 | N3 | C2 | 1.9° | 0.1° |
| C4 | C5 | C6 | N1 | 2.8° | 0.0° |
| C4 | C5 | C6 | N6 | 175.0° | 179.9° |
| C4 | C5 | C6 | N7 | 176.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.6° | 0.1° |
| C2 | N1 | C6 | N6 | 175.0° | 180.0° |
| C2 | N1 | C6 | C5 | 3.0° | 0.1° |
| H2 | C2 | N1 | C6 | 179.4° | 179.9° |
| N1 | C6 | N6 | C5 | 177.8° | 180.0° |
| N1 | C6 | N6 | HN61 | 180.0° | 111.8° |
| N1 | C6 | N6 | HN62 | 54.7° | 74.5° |
| N1 | C6 | C5 | N7 | 179.6° | 180.0° |
| C6 | N6 | HN61 | HN62 | 125.3° | 173.6° |
| N6 | C6 | C5 | N7 | 1.8° | 0.1° |
| C5 | C6 | N6 | HN61 | 2.2° | 68.3° |
| C5 | C6 | N6 | HN62 | 123.0° | 105.4° |
| C6 | C5 | N7 | C8 | 176.9° | 180.0° |
| C5 | N7 | C8 | H8 | 177.2° | 180.0° |
