T3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7A | N6A | sing | 1.47Å | 1.46Å | |
| N6A | C3A | sing | 1.38Å | 1.44Å | |
| C3A | N2A | doub | 1.30Å | 1.38Å | Aromatic |
| C3A | S4A | sing | 1.71Å | 1.63Å | Aromatic |
| N2A | C1A | sing | 1.31Å | 1.47Å | Aromatic |
| C1A | C8A | sing | 1.51Å | 1.46Å | |
| C1A | C5A | doub | 1.35Å | 1.42Å | Aromatic |
| C5A | C4 | sing | 1.47Å | 1.48Å | |
| C5A | S4A | sing | 1.76Å | 1.57Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.36Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | N7 | sing | 1.38Å | 1.43Å | |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| N7 | C1B | sing | 1.40Å | 1.45Å | |
| C1B | C2B | sing | 1.39Å | 1.38Å | Aromatic |
| C1B | C6B | doub | 1.39Å | 1.42Å | Aromatic |
| C2B | C3B | doub | 1.38Å | 1.40Å | Aromatic |
| C3B | S7B | sing | 1.76Å | 1.77Å | |
| C3B | C4B | sing | 1.38Å | 1.41Å | Aromatic |
| S7B | O8B | doub | 1.42Å | 1.45Å | |
| S7B | N9B | sing | 1.66Å | 1.64Å | |
| S7B | O1B | doub | 1.42Å | 1.46Å | |
| C4B | C5B | doub | 1.38Å | 1.40Å | Aromatic |
| C5B | C6B | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.43Å | 1.48Å | |
| C8 | N9 | trip | 1.14Å | 1.15Å | |
| C7A | H7A1 | sing | 1.09Å | 1.10Å | |
| C7A | H7A2 | sing | 1.09Å | 1.10Å | |
| C7A | H7A3 | sing | 1.09Å | 1.10Å | |
| N6A | H6A | sing | 0.97Å | 1.00Å | |
| C8A | H8A1 | sing | 1.09Å | 1.10Å | |
| C8A | H8A2 | sing | 1.09Å | 1.10Å | |
| C8A | H8A3 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C6B | H6B | sing | 1.08Å | 1.08Å | |
| C4B | H4B | sing | 1.08Å | 1.08Å | |
| N9B | H9B1 | sing | 0.97Å | 1.00Å | |
| N9B | H9B2 | sing | 0.97Å | 1.00Å | |
| C5B | H5B | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7A | N6A | C3A | 120.0° | 120.0° |
| N6A | C7A | H7A1 | 109.5° | 109.5° |
| N6A | C7A | H7A2 | 109.5° | 109.5° |
| N6A | C7A | H7A3 | 109.5° | 109.4° |
| C7A | N6A | H6A | 106.8° | 120.0° |
| N6A | C3A | N2A | 124.3° | 124.8° |
| N6A | C3A | S4A | 127.8° | 124.8° |
| C3A | N6A | H6A | 106.8° | 120.0° |
| N2A | C3A | S4A | 107.8° | 110.3° |
| C3A | N2A | C1A | 110.5° | 117.1° |
| C3A | S4A | C5A | 102.3° | 90.4° |
| N2A | C1A | C8A | 119.0° | 122.9° |
| N2A | C1A | C5A | 112.2° | 114.3° |
| C8A | C1A | C5A | 128.7° | 122.9° |
| C1A | C8A | H8A1 | 109.5° | 109.5° |
| C1A | C8A | H8A2 | 109.5° | 109.5° |
| C1A | C8A | H8A3 | 109.4° | 109.5° |
| C1A | C5A | C4 | 131.1° | 126.0° |
| C1A | C5A | S4A | 107.1° | 107.9° |
| C4 | C5A | S4A | 121.8° | 126.1° |
| C5A | C4 | N3 | 119.8° | 120.6° |
| C5A | C4 | C5 | 120.8° | 120.6° |
| N3 | C4 | C5 | 119.4° | 118.7° |
| C4 | N3 | C2 | 119.1° | 120.7° |
| C4 | C5 | C6 | 120.6° | 118.1° |
| C4 | C5 | C8 | 120.8° | 121.0° |
| N3 | C2 | N7 | 121.9° | 118.9° |
| N3 | C2 | N1 | 122.5° | 122.2° |
| N7 | C2 | N1 | 115.6° | 118.9° |
| C2 | N7 | C1B | 121.3° | 120.0° |
| C2 | N7 | H7 | 119.3° | 120.0° |
| C2 | N1 | C6 | 116.7° | 121.3° |
| N7 | C1B | C2B | 113.6° | 120.1° |
| N7 | C1B | C6B | 126.7° | 120.1° |
| C1B | N7 | H7 | 119.3° | 120.0° |
| C2B | C1B | C6B | 119.8° | 119.9° |
| C1B | C2B | C3B | 118.8° | 119.9° |
| C1B | C2B | H2B | 120.6° | 120.0° |
| C1B | C6B | C5B | 121.3° | 119.9° |
| C1B | C6B | H6B | 119.3° | 120.1° |
| C2B | C3B | S7B | 116.1° | 119.9° |
| C2B | C3B | C4B | 122.6° | 120.1° |
| C3B | C2B | H2B | 120.6° | 120.0° |
| S7B | C3B | C4B | 121.3° | 119.9° |
| C3B | S7B | O8B | 106.9° | 106.4° |
| C3B | S7B | N9B | 108.4° | 107.2° |
| C3B | S7B | O1B | 106.7° | 106.4° |
| C3B | C4B | C5B | 119.1° | 120.1° |
| C3B | C4B | H4B | 120.5° | 120.0° |
| O8B | S7B | N9B | 109.6° | 106.4° |
| O8B | S7B | O1B | 114.1° | 123.2° |
| N9B | S7B | O1B | 110.9° | 106.4° |
| S7B | N9B | H9B1 | 109.5° | 120.0° |
| S7B | N9B | H9B2 | 109.5° | 120.0° |
| C4B | C5B | C6B | 118.5° | 120.1° |
| C5B | C4B | H4B | 120.5° | 119.9° |
| C4B | C5B | H5B | 120.8° | 119.9° |
| C5B | C6B | H6B | 119.3° | 120.0° |
| C6B | C5B | H5B | 120.8° | 120.0° |
| N1 | C6 | C5 | 121.7° | 119.1° |
| N1 | C6 | H6 | 119.1° | 120.5° |
| C6 | C5 | C8 | 118.5° | 120.9° |
| C5 | C6 | H6 | 119.2° | 120.5° |
| C5 | C8 | N9 | 176.7° | 180.0° |
| H7A1 | C7A | H7A2 | 109.5° | 109.5° |
| H7A1 | C7A | H7A3 | 109.4° | 109.5° |
| H7A2 | C7A | H7A3 | 109.4° | 109.4° |
| H8A1 | C8A | H8A2 | 109.5° | 109.5° |
| H8A1 | C8A | H8A3 | 109.5° | 109.5° |
| H8A2 | C8A | H8A3 | 109.5° | 109.4° |
| H9B1 | N9B | H9B2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7A | N6A | C3A | H6A | 121.5° | 180.0° |
| C7A | N6A | C3A | N2A | 93.0° | 0.1° |
| C7A | N6A | C3A | S4A | 85.6° | 179.7° |
| N6A | C7A | H7A1 | H7A2 | 120.0° | 120.0° |
| N6A | C7A | H7A1 | H7A3 | 120.0° | 120.0° |
| N6A | C7A | H7A2 | H7A3 | 120.0° | 120.0° |
| N6A | C3A | N2A | S4A | 178.8° | 179.6° |
| N6A | C3A | N2A | C1A | 179.4° | 179.9° |
| N6A | C3A | S4A | C5A | 179.5° | 180.0° |
| C3A | N6A | C7A | H7A1 | 180.0° | 60.0° |
| C3A | N6A | C7A | H7A2 | 60.0° | 60.0° |
| C3A | N6A | C7A | H7A3 | 60.0° | 179.9° |
| C3A | N2A | C1A | C8A | 177.4° | 180.0° |
| C3A | N2A | C1A | C5A | 0.9° | 0.0° |
| N2A | C3A | S4A | C5A | 1.7° | 0.3° |
| N2A | C3A | N6A | H6A | 28.5° | 180.0° |
| S4A | C3A | N2A | C1A | 0.6° | 0.3° |
| C3A | S4A | C5A | C1A | 2.1° | 0.3° |
| C3A | S4A | C5A | C4 | 179.3° | 180.0° |
| S4A | C3A | N6A | H6A | 152.9° | 0.4° |
| N2A | C1A | C8A | C5A | 178.0° | 180.0° |
| N2A | C1A | C5A | C4 | 179.6° | 180.0° |
| N2A | C1A | C5A | S4A | 2.0° | 0.3° |
| N2A | C1A | C8A | H8A1 | 0.0° | 90.0° |
| N2A | C1A | C8A | H8A2 | 120.0° | 150.0° |
| N2A | C1A | C8A | H8A3 | 120.0° | 30.0° |
| C8A | C1A | C5A | C4 | 2.3° | 0.0° |
| C8A | C1A | C5A | S4A | 176.1° | 179.7° |
| C1A | C8A | H8A1 | H8A2 | 120.0° | 120.0° |
| C1A | C8A | H8A1 | H8A3 | 120.0° | 120.0° |
| C1A | C8A | H8A2 | H8A3 | 120.0° | 120.0° |
| C1A | C5A | C4 | S4A | 178.2° | 179.6° |
| C1A | C5A | C4 | N3 | 145.3° | 0.1° |
| C1A | C5A | C4 | C5 | 37.6° | 179.7° |
| C5A | C1A | C8A | H8A1 | 178.0° | 90.0° |
| C5A | C1A | C8A | H8A2 | 62.0° | 30.0° |
| C5A | C1A | C8A | H8A3 | 58.0° | 150.0° |
| C5A | C4 | N3 | C5 | 177.1° | 179.8° |
| C5A | C4 | N3 | C2 | 178.3° | 180.0° |
| C5A | C4 | C5 | C6 | 179.1° | 179.8° |
| C5A | C4 | C5 | C8 | 2.1° | 0.0° |
| S4A | C5A | C4 | N3 | 32.9° | 179.7° |
| S4A | C5A | C4 | C5 | 144.1° | 0.1° |
| C4 | N3 | C2 | N7 | 179.7° | 180.0° |
| C4 | N3 | C2 | N1 | 0.4° | 0.0° |
| N3 | C4 | C5 | C6 | 2.0° | 0.4° |
| N3 | C4 | C5 | C8 | 175.0° | 179.8° |
| C5 | C4 | N3 | C2 | 1.2° | 0.2° |
| C4 | C5 | C6 | N1 | 1.2° | 0.5° |
| C4 | C5 | C6 | C8 | 177.1° | 179.8° |
| C4 | C5 | C8 | N9 | 96.3° | 140.1° |
| C4 | C5 | C6 | H6 | 178.8° | 179.8° |
| N3 | C2 | N7 | N1 | 179.4° | 180.0° |
| N3 | C2 | N7 | C1B | 8.4° | 174.5° |
| N3 | C2 | N1 | C6 | 1.1° | 0.0° |
| N3 | C2 | N7 | H7 | 171.6° | 5.5° |
| C2 | N7 | C1B | H7 | 180.0° | 180.0° |
| C2 | N7 | C1B | C2B | 165.9° | 146.3° |
| C2 | N7 | C1B | C6B | 14.1° | 34.0° |
| N7 | C2 | N1 | C6 | 179.5° | 180.0° |
| N1 | C2 | N7 | C1B | 172.2° | 5.5° |
| C2 | N1 | C6 | C5 | 0.3° | 0.3° |
| N1 | C2 | N7 | H7 | 7.7° | 174.5° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| N7 | C1B | C2B | C6B | 180.0° | 179.7° |
| N7 | C1B | C2B | C3B | 179.6° | 180.0° |
| N7 | C1B | C6B | C5B | 179.5° | 179.7° |
| N7 | C1B | C2B | H2B | 0.4° | 0.0° |
| N7 | C1B | C6B | H6B | 0.5° | 0.0° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | S7B | 178.2° | 180.0° |
| C1B | C2B | C3B | C4B | 0.8° | 0.0° |
| C2B | C1B | C6B | C5B | 0.5° | 0.5° |
| C2B | C1B | N7 | H7 | 14.1° | 33.7° |
| C2B | C1B | C6B | H6B | 179.5° | 179.8° |
| C6B | C1B | C2B | C3B | 0.4° | 0.2° |
| C1B | C6B | C5B | C4B | 1.0° | 0.6° |
| C1B | C6B | C5B | H6B | 180.0° | 179.7° |
| C6B | C1B | N7 | H7 | 165.8° | 146.0° |
| C6B | C1B | C2B | H2B | 179.6° | 179.8° |
| C1B | C6B | C5B | H5B | 179.0° | 179.8° |
| C2B | C3B | S7B | C4B | 179.0° | 180.0° |
| C2B | C3B | S7B | O8B | 179.6° | 23.5° |
| C2B | C3B | S7B | N9B | 61.6° | 90.0° |
| C2B | C3B | S7B | O1B | 57.9° | 156.5° |
| C2B | C3B | C4B | C5B | 0.3° | 0.0° |
| C2B | C3B | C4B | H4B | 179.7° | 180.0° |
| C3B | S7B | O8B | N9B | 117.3° | 114.1° |
| C3B | S7B | O8B | O1B | 117.8° | 123.0° |
| C3B | S7B | N9B | O1B | 116.8° | 113.5° |
| S7B | C3B | C4B | C5B | 178.7° | 180.0° |
| S7B | C3B | C2B | H2B | 1.8° | 0.0° |
| S7B | C3B | C4B | H4B | 1.4° | 0.0° |
| C3B | S7B | N9B | H9B1 | 180.0° | 150.0° |
| C3B | S7B | N9B | H9B2 | 60.0° | 30.0° |
| C4B | C3B | S7B | O8B | 1.4° | 156.5° |
| C4B | C3B | S7B | N9B | 119.5° | 90.0° |
| C4B | C3B | S7B | O1B | 121.1° | 23.5° |
| C3B | C4B | C5B | H4B | 180.0° | 180.0° |
| C3B | C4B | C5B | C6B | 0.6° | 0.3° |
| C4B | C3B | C2B | H2B | 179.2° | 180.0° |
| C3B | C4B | C5B | H5B | 179.4° | 180.0° |
| O8B | S7B | N9B | O1B | 126.8° | 132.9° |
| O8B | S7B | N9B | H9B1 | 63.7° | 96.4° |
| O8B | S7B | N9B | H9B2 | 176.4° | 83.6° |
| S7B | N9B | H9B1 | H9B2 | 120.0° | 179.9° |
| O1B | S7B | N9B | H9B1 | 63.1° | 36.5° |
| O1B | S7B | N9B | H9B2 | 56.8° | 143.5° |
| C4B | C5B | C6B | H5B | 180.0° | 179.7° |
| C4B | C5B | C6B | H6B | 179.0° | 179.7° |
| C6B | C5B | C4B | H4B | 179.5° | 179.7° |
| N1 | C6 | C5 | H6 | 180.0° | 179.7° |
| N1 | C6 | C5 | C8 | 175.8° | 179.7° |
| C6 | C5 | C8 | N9 | 86.6° | 39.8° |
| C8 | C5 | C6 | H6 | 4.1° | 0.0° |
| H7A1 | C7A | H7A2 | H7A3 | 119.9° | 120.0° |
| H7A1 | C7A | N6A | H6A | 58.5° | 120.0° |
| H7A2 | C7A | N6A | H6A | 61.5° | 120.0° |
| H7A3 | C7A | N6A | H6A | 178.5° | 0.0° |
| H8A1 | C8A | H8A2 | H8A3 | 120.0° | 120.0° |
| H6B | C6B | C5B | H5B | 1.0° | 0.0° |
| H4B | C4B | C5B | H5B | 0.5° | 0.0° |
