5TU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | C10 | sing | 1.48Å | 1.51Å | |
| C13 | O1 | doub | 1.22Å | 1.22Å | |
| C11 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.50Å | |
| C3 | C2 | sing | 1.41Å | 1.40Å | |
| C3 | C4 | doub | 1.36Å | 1.39Å | |
| C2 | C1 | doub | 1.38Å | 1.41Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C6 | sing | 1.41Å | 1.49Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| C6 | N | sing | 1.35Å | 1.42Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| N | C | sing | 1.46Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C13 | C10 | 119.4° | 120.0° |
| N1 | C13 | O1 | 120.8° | 120.0° |
| C13 | N1 | H1 | 120.0° | 120.0° |
| C13 | N1 | H2 | 120.0° | 120.0° |
| C10 | C13 | O1 | 119.7° | 120.0° |
| C13 | C10 | C11 | 120.3° | 120.1° |
| C13 | C10 | C9 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | C9 | 119.7° | 119.9° |
| C10 | C11 | H8 | 120.0° | 120.0° |
| C11 | C12 | C7 | 120.5° | 120.0° |
| C12 | C11 | H8 | 120.0° | 120.0° |
| C11 | C12 | H9 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C10 | C9 | H7 | 119.9° | 120.0° |
| C12 | C7 | C8 | 119.2° | 120.0° |
| C12 | C7 | C2 | 120.0° | 120.0° |
| C7 | C12 | H9 | 119.8° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H6 | 119.8° | 120.0° |
| C8 | C9 | H7 | 119.9° | 120.0° |
| C8 | C7 | C2 | 120.6° | 120.0° |
| C7 | C8 | H6 | 119.8° | 120.0° |
| C7 | C2 | C3 | 119.6° | 120.2° |
| C7 | C2 | C1 | 120.4° | 120.2° |
| C2 | C3 | C4 | 120.5° | 119.1° |
| C3 | C2 | C1 | 119.8° | 119.6° |
| C2 | C3 | H11 | 119.7° | 120.5° |
| C3 | C4 | C5 | 120.4° | 120.3° |
| C3 | C4 | C6 | 118.6° | 119.5° |
| C4 | C3 | H11 | 119.7° | 120.4° |
| C2 | C1 | N | 122.2° | 120.4° |
| C2 | C1 | H10 | 118.9° | 119.8° |
| C5 | C4 | C6 | 121.0° | 120.2° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.4° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C4 | C6 | N | 118.1° | 120.4° |
| C4 | C6 | O | 120.3° | 119.8° |
| C1 | N | C6 | 120.7° | 121.0° |
| C1 | N | C | 118.9° | 119.5° |
| N | C1 | H10 | 118.9° | 119.8° |
| N | C6 | O | 121.5° | 119.8° |
| C6 | N | C | 120.4° | 119.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.5° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H3 | C5 | H5 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C13 | C10 | O1 | 178.9° | 179.9° |
| N1 | C13 | C10 | C11 | 31.9° | 0.5° |
| N1 | C13 | C10 | C9 | 147.2° | 180.0° |
| C13 | N1 | H1 | H2 | 180.0° | 179.7° |
| C13 | C10 | C11 | C9 | 179.1° | 179.5° |
| C13 | C10 | C11 | C12 | 179.2° | 179.8° |
| C13 | C10 | C9 | C8 | 179.5° | 180.0° |
| C10 | C13 | N1 | H1 | 178.9° | 0.0° |
| C10 | C13 | N1 | H2 | 1.1° | 179.7° |
| C13 | C10 | C9 | H7 | 0.5° | 0.0° |
| C13 | C10 | C11 | H8 | 0.8° | 0.5° |
| O1 | C13 | C10 | C11 | 149.2° | 179.6° |
| O1 | C13 | C10 | C9 | 31.7° | 0.1° |
| O1 | C13 | N1 | H1 | 0.0° | 179.9° |
| O1 | C13 | N1 | H2 | 180.0° | 0.3° |
| C10 | C11 | C12 | H8 | 180.0° | 179.3° |
| C10 | C11 | C12 | C7 | 1.1° | 0.5° |
| C11 | C10 | C9 | C8 | 0.4° | 0.5° |
| C11 | C10 | C9 | H7 | 179.7° | 179.5° |
| C10 | C11 | C12 | H9 | 178.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.7° |
| C11 | C12 | C7 | H9 | 180.0° | 179.5° |
| C11 | C12 | C7 | C8 | 1.9° | 0.0° |
| C11 | C12 | C7 | C2 | 177.6° | 179.8° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C10 | C9 | C8 | H6 | 179.5° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C12 | C7 | C8 | C9 | 1.6° | 0.2° |
| C12 | C7 | C8 | C2 | 175.6° | 179.8° |
| C12 | C7 | C2 | C3 | 144.0° | 113.9° |
| C12 | C7 | C2 | C1 | 31.3° | 65.3° |
| C12 | C7 | C8 | H6 | 178.4° | 179.8° |
| C7 | C12 | C11 | H8 | 178.9° | 179.8° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C2 | 177.2° | 180.0° |
| C8 | C7 | C2 | C3 | 31.6° | 65.9° |
| C8 | C7 | C2 | C1 | 153.1° | 114.9° |
| C7 | C8 | C9 | H7 | 179.5° | 180.0° |
| C8 | C7 | C12 | H9 | 178.0° | 179.5° |
| C7 | C2 | C3 | C1 | 175.3° | 179.2° |
| C7 | C2 | C3 | C4 | 177.5° | 179.7° |
| C7 | C2 | C1 | N | 176.8° | 180.0° |
| C2 | C7 | C8 | H6 | 2.8° | 0.0° |
| C2 | C7 | C12 | H9 | 2.4° | 0.3° |
| C7 | C2 | C1 | H10 | 3.2° | 0.0° |
| C7 | C2 | C3 | H11 | 2.5° | 0.3° |
| C2 | C3 | C4 | H11 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 178.5° | 179.7° |
| C2 | C3 | C4 | C6 | 1.5° | 0.0° |
| C3 | C2 | C1 | N | 1.6° | 0.8° |
| C3 | C2 | C1 | H10 | 178.4° | 179.2° |
| C4 | C3 | C2 | C1 | 2.2° | 0.5° |
| C3 | C4 | C5 | C6 | 180.0° | 179.7° |
| C3 | C4 | C6 | N | 0.3° | 0.3° |
| C3 | C4 | C6 | O | 179.4° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | H4 | 60.0° | 60.3° |
| C3 | C4 | C5 | H5 | 60.0° | 59.7° |
| C2 | C1 | N | H10 | 180.0° | 180.0° |
| C2 | C1 | N | C6 | 0.4° | 0.6° |
| C2 | C1 | N | C | 178.9° | 179.5° |
| C1 | C2 | C3 | H11 | 177.8° | 179.5° |
| C5 | C4 | C6 | N | 179.7° | 180.0° |
| C5 | C4 | C6 | O | 0.6° | 0.0° |
| C4 | C5 | H3 | H4 | 120.0° | 119.9° |
| C4 | C5 | H3 | H5 | 120.0° | 120.0° |
| C4 | C5 | H4 | H5 | 120.0° | 120.0° |
| C5 | C4 | C3 | H11 | 1.5° | 0.2° |
| C4 | C6 | N | C1 | 0.3° | 0.0° |
| C4 | C6 | N | O | 179.7° | 180.0° |
| C4 | C6 | N | C | 179.6° | 180.0° |
| C6 | C4 | C5 | H3 | 0.0° | 0.1° |
| C6 | C4 | C5 | H4 | 120.0° | 120.0° |
| C6 | C4 | C5 | H5 | 120.0° | 120.0° |
| C6 | C4 | C3 | H11 | 178.5° | 179.9° |
| C1 | N | C6 | C | 179.3° | 180.0° |
| C1 | N | C6 | O | 180.0° | 180.0° |
| C1 | N | C | H12 | 180.0° | 180.0° |
| C1 | N | C | H13 | 60.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 59.9° |
| C6 | N | C1 | H10 | 179.6° | 179.4° |
| C6 | N | C | H12 | 0.7° | 0.0° |
| C6 | N | C | H13 | 119.3° | 120.0° |
| C6 | N | C | H14 | 120.7° | 120.0° |
| O | C6 | N | C | 0.7° | 0.0° |
| C | N | C1 | H10 | 1.0° | 0.5° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.0° |
| H3 | C5 | H4 | H5 | 120.0° | 120.1° |
| H6 | C8 | C9 | H7 | 0.5° | 0.0° |
| H8 | C11 | C12 | H9 | 1.2° | 0.8° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
