P4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.37Å | |
| C8 | S4 | sing | 1.73Å | 1.73Å | Aromatic |
| N9 | C10 | sing | 1.40Å | 1.40Å | |
| C5 | C4 | doub | 1.49Å | 1.49Å | Aromatic |
| C5 | C6 | sing | 1.50Å | 1.50Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | S4 | sing | 1.73Å | 1.73Å | Aromatic |
| C3 | C2 | sing | 1.49Å | 1.49Å | |
| C3 | O8 | doub | 1.23Å | 1.23Å | |
| C10 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| N9 | H9 | sing | 1.00Å | 1.00Å | |
| C6 | H6C1 | sing | 1.10Å | 1.10Å | |
| C6 | H6C2 | sing | 1.10Å | 1.10Å | |
| C6 | H6C3 | sing | 1.10Å | 1.10Å | |
| C2 | H2C1 | sing | 1.10Å | 1.10Å | |
| C2 | H2C2 | sing | 1.10Å | 1.10Å | |
| C2 | H2C3 | sing | 1.10Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C5 | 112.0° | 112.0° |
| N7 | C8 | N9 | 125.1° | 125.1° |
| N7 | C8 | S4 | 118.3° | 118.3° |
| N7 | C5 | C4 | 109.9° | 109.9° |
| N7 | C5 | C6 | 123.8° | 123.8° |
| N9 | C8 | S4 | 116.6° | 116.6° |
| C8 | N9 | C10 | 131.6° | 131.6° |
| C8 | N9 | H9 | 114.2° | 114.2° |
| C8 | S4 | C4 | 86.7° | 86.7° |
| N9 | C10 | C16 | 117.8° | 117.8° |
| N9 | C10 | C12 | 122.5° | 122.5° |
| C10 | N9 | H9 | 114.2° | 114.2° |
| C4 | C5 | C6 | 126.3° | 126.3° |
| C5 | C4 | C3 | 130.9° | 130.9° |
| C5 | C4 | S4 | 113.1° | 113.1° |
| C5 | C6 | H6C1 | 109.5° | 109.5° |
| C5 | C6 | H6C2 | 109.5° | 109.5° |
| C5 | C6 | H6C3 | 109.5° | 109.5° |
| C3 | C4 | S4 | 116.0° | 116.0° |
| C4 | C3 | C2 | 118.8° | 118.8° |
| C4 | C3 | O8 | 120.4° | 120.4° |
| C2 | C3 | O8 | 120.8° | 120.8° |
| C3 | C2 | H2C1 | 109.5° | 109.5° |
| C3 | C2 | H2C2 | 109.5° | 109.5° |
| C3 | C2 | H2C3 | 109.4° | 109.4° |
| C16 | C10 | C12 | 119.7° | 119.7° |
| C10 | C16 | C15 | 120.7° | 120.7° |
| C10 | C16 | H16 | 119.6° | 119.6° |
| C10 | C12 | C13 | 119.1° | 119.1° |
| C10 | C12 | H12 | 120.5° | 120.5° |
| C16 | C15 | C14 | 119.4° | 119.4° |
| C15 | C16 | H16 | 119.6° | 119.6° |
| C16 | C15 | H15 | 120.3° | 120.3° |
| C15 | C14 | C13 | 119.5° | 119.5° |
| C14 | C15 | H15 | 120.3° | 120.3° |
| C15 | C14 | H14 | 120.3° | 120.3° |
| C14 | C13 | C12 | 121.6° | 121.6° |
| C13 | C14 | H14 | 120.2° | 120.2° |
| C14 | C13 | H13 | 119.2° | 119.2° |
| C13 | C12 | H12 | 120.4° | 120.4° |
| C12 | C13 | H13 | 119.2° | 119.2° |
| H6C1 | C6 | H6C2 | 109.5° | 109.5° |
| H6C1 | C6 | H6C3 | 109.4° | 109.4° |
| H6C2 | C6 | H6C3 | 109.5° | 109.5° |
| H2C1 | C2 | H2C2 | 109.4° | 109.4° |
| H2C1 | C2 | H2C3 | 109.5° | 109.5° |
| H2C2 | C2 | H2C3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | N9 | S4 | 177.2° | 177.2° |
| N7 | C8 | N9 | C10 | 1.9° | 1.9° |
| C8 | N7 | C5 | C4 | 1.7° | 1.7° |
| C8 | N7 | C5 | C6 | 178.9° | 178.9° |
| N7 | C8 | S4 | C4 | 1.6° | 1.6° |
| N7 | C8 | N9 | H9 | 178.1° | 178.1° |
| C5 | N7 | C8 | N9 | 179.4° | 179.4° |
| C5 | N7 | C8 | S4 | 2.2° | 2.2° |
| N7 | C5 | C4 | C6 | 179.4° | 179.4° |
| N7 | C5 | C4 | C3 | 179.4° | 179.4° |
| N7 | C5 | C4 | S4 | 0.6° | 0.6° |
| N7 | C5 | C6 | H6C1 | 118.4° | 118.4° |
| N7 | C5 | C6 | H6C2 | 121.6° | 121.6° |
| N7 | C5 | C6 | H6C3 | 1.6° | 1.6° |
| C8 | N9 | C10 | H9 | 180.0° | 180.0° |
| N9 | C8 | S4 | C4 | 179.0° | 179.0° |
| C8 | N9 | C10 | C16 | 161.2° | 161.2° |
| C8 | N9 | C10 | C12 | 20.0° | 20.0° |
| S4 | C8 | N9 | C10 | 179.1° | 179.1° |
| C8 | S4 | C4 | C5 | 0.5° | 0.5° |
| C8 | S4 | C4 | C3 | 178.5° | 178.5° |
| S4 | C8 | N9 | H9 | 0.9° | 0.9° |
| N9 | C10 | C16 | C12 | 178.8° | 178.8° |
| N9 | C10 | C16 | C15 | 179.5° | 179.5° |
| N9 | C10 | C12 | C13 | 179.9° | 179.9° |
| N9 | C10 | C16 | H16 | 0.5° | 0.5° |
| N9 | C10 | C12 | H12 | 0.1° | 0.1° |
| C5 | C4 | C3 | S4 | 178.8° | 178.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | O8 | 179.2° | 179.2° |
| C4 | C5 | C6 | H6C1 | 61.0° | 61.0° |
| C4 | C5 | C6 | H6C2 | 59.0° | 59.0° |
| C4 | C5 | C6 | H6C3 | 179.1° | 179.1° |
| C6 | C5 | C4 | C3 | 1.1° | 1.1° |
| C6 | C5 | C4 | S4 | 180.0° | 180.0° |
| C5 | C6 | H6C1 | H6C2 | 120.0° | 120.0° |
| C5 | C6 | H6C1 | H6C3 | 120.0° | 120.0° |
| C5 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| C4 | C3 | C2 | O8 | 179.4° | 179.4° |
| C4 | C3 | C2 | H2C1 | 119.6° | 119.6° |
| C4 | C3 | C2 | H2C2 | 120.4° | 120.4° |
| C4 | C3 | C2 | H2C3 | 0.4° | 0.4° |
| S4 | C4 | C3 | C2 | 178.7° | 178.7° |
| S4 | C4 | C3 | O8 | 2.0° | 2.0° |
| C3 | C2 | H2C1 | H2C2 | 120.0° | 120.0° |
| C3 | C2 | H2C1 | H2C3 | 120.0° | 120.0° |
| C3 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| O8 | C3 | C2 | H2C1 | 59.7° | 59.7° |
| O8 | C3 | C2 | H2C2 | 60.2° | 60.2° |
| O8 | C3 | C2 | H2C3 | 179.8° | 179.8° |
| C10 | C16 | C15 | H16 | 180.0° | 180.0° |
| C10 | C16 | C15 | C14 | 1.4° | 1.4° |
| C16 | C10 | C12 | C13 | 1.2° | 1.2° |
| C16 | C10 | N9 | H9 | 18.8° | 18.8° |
| C16 | C10 | C12 | H12 | 178.8° | 178.8° |
| C10 | C16 | C15 | H15 | 178.7° | 178.7° |
| C12 | C10 | C16 | C15 | 1.7° | 1.7° |
| C10 | C12 | C13 | C14 | 0.4° | 0.4° |
| C10 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C10 | N9 | H9 | 160.0° | 160.0° |
| C12 | C10 | C16 | H16 | 178.3° | 178.3° |
| C10 | C12 | C13 | H13 | 179.6° | 179.6° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.5° | 0.5° |
| C16 | C15 | C14 | H14 | 179.5° | 179.5° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | H16 | 178.6° | 178.6° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 179.7° |
| C13 | C14 | C15 | H15 | 179.5° | 179.5° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| H6C1 | C6 | H6C2 | H6C3 | 120.0° | 120.0° |
| H2C1 | C2 | H2C2 | H2C3 | 120.0° | 120.0° |
| H16 | C16 | C15 | H15 | 1.4° | 1.4° |
| H12 | C12 | C13 | H13 | 0.3° | 0.3° |
| H15 | C15 | C14 | H14 | 0.5° | 0.5° |
| H14 | C14 | C13 | H13 | 0.0° | 0.1° |
