5TY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N11 | sing | 1.46Å | 1.46Å | |
| C14 | N11 | sing | 1.46Å | 1.46Å | |
| N11 | C3 | sing | 1.38Å | 1.35Å | |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| N7 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C8 | sing | 1.46Å | 1.45Å | |
| C5 | C1 | doub | 1.42Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.33Å | |
| C9 | N6 | sing | 1.36Å | 1.37Å | |
| C10 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.46Å | 1.47Å | |
| N6 | C2 | sing | 1.35Å | 1.40Å | |
| N6 | C13 | sing | 1.46Å | 1.46Å | |
| C2 | O12 | doub | 1.22Å | 1.22Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N11 | C14 | 116.9° | 120.0° |
| C15 | N11 | C3 | 121.6° | 120.0° |
| N11 | C15 | H6 | 109.5° | 109.5° |
| N11 | C15 | H7 | 109.5° | 109.5° |
| N11 | C15 | H8 | 109.5° | 109.5° |
| C14 | N11 | C3 | 121.5° | 120.0° |
| N11 | C14 | H10 | 109.5° | 109.5° |
| N11 | C14 | H11 | 109.5° | 109.5° |
| N11 | C14 | H12 | 109.5° | 109.5° |
| N11 | C3 | N4 | 117.2° | 118.8° |
| N11 | C3 | N7 | 116.9° | 118.7° |
| N4 | C3 | N7 | 126.0° | 122.5° |
| C3 | N4 | C5 | 116.5° | 120.0° |
| C3 | N7 | C10 | 115.5° | 121.5° |
| N4 | C5 | C8 | 118.1° | 122.8° |
| N4 | C5 | C1 | 122.4° | 119.0° |
| N7 | C10 | C1 | 124.3° | 118.3° |
| N7 | C10 | H2 | 117.9° | 120.8° |
| C8 | C5 | C1 | 119.5° | 118.3° |
| C5 | C8 | C9 | 119.4° | 119.3° |
| C5 | C8 | H1 | 120.3° | 120.3° |
| C5 | C1 | C10 | 115.3° | 118.7° |
| C5 | C1 | C2 | 119.5° | 118.5° |
| C8 | C9 | N6 | 122.4° | 122.6° |
| C9 | C8 | H1 | 120.3° | 120.4° |
| C8 | C9 | H9 | 118.8° | 118.7° |
| C9 | N6 | C2 | 122.8° | 122.3° |
| C9 | N6 | C13 | 119.9° | 118.9° |
| N6 | C9 | H9 | 118.8° | 118.7° |
| C10 | C1 | C2 | 125.2° | 122.8° |
| C1 | C10 | H2 | 117.9° | 120.9° |
| C1 | C2 | N6 | 116.4° | 119.1° |
| C1 | C2 | O12 | 123.2° | 120.4° |
| C2 | N6 | C13 | 117.4° | 118.8° |
| N6 | C2 | O12 | 120.4° | 120.5° |
| N6 | C13 | H3 | 109.5° | 109.5° |
| N6 | C13 | H4 | 109.5° | 109.5° |
| N6 | C13 | H5 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H6 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N11 | C14 | C3 | 178.6° | 180.0° |
| C15 | N11 | C3 | N4 | 1.5° | 0.0° |
| C15 | N11 | C3 | N7 | 179.0° | 179.9° |
| N11 | C15 | H6 | H7 | 120.0° | 120.0° |
| N11 | C15 | H6 | H8 | 120.0° | 120.0° |
| N11 | C15 | H7 | H8 | 120.0° | 120.0° |
| C15 | N11 | C14 | H10 | 180.0° | 90.0° |
| C15 | N11 | C14 | H11 | 60.0° | 150.0° |
| C15 | N11 | C14 | H12 | 60.0° | 30.1° |
| C14 | N11 | C3 | N4 | 179.9° | 180.0° |
| C14 | N11 | C3 | N7 | 0.5° | 0.0° |
| C14 | N11 | C15 | H6 | 180.0° | 90.0° |
| C14 | N11 | C15 | H7 | 60.0° | 30.0° |
| C14 | N11 | C15 | H8 | 60.0° | 150.1° |
| N11 | C14 | H10 | H11 | 120.0° | 120.1° |
| N11 | C14 | H10 | H12 | 120.0° | 120.0° |
| N11 | C14 | H11 | H12 | 120.0° | 120.0° |
| N11 | C3 | N4 | N7 | 179.4° | 179.9° |
| N11 | C3 | N4 | C5 | 179.8° | 180.0° |
| N11 | C3 | N7 | C10 | 178.8° | 179.8° |
| C3 | N11 | C15 | H6 | 1.4° | 90.0° |
| C3 | N11 | C15 | H7 | 118.7° | 150.0° |
| C3 | N11 | C15 | H8 | 121.4° | 30.0° |
| C3 | N11 | C14 | H10 | 1.3° | 90.0° |
| C3 | N11 | C14 | H11 | 121.3° | 30.1° |
| C3 | N11 | C14 | H12 | 118.6° | 150.0° |
| N4 | C3 | N7 | C10 | 0.5° | 0.2° |
| C3 | N4 | C5 | C8 | 179.3° | 180.0° |
| C3 | N4 | C5 | C1 | 0.5° | 0.3° |
| N7 | C3 | N4 | C5 | 0.5° | 0.1° |
| C3 | N7 | C10 | C1 | 1.6° | 0.2° |
| C3 | N7 | C10 | H2 | 178.4° | 179.8° |
| N4 | C5 | C8 | C1 | 178.9° | 179.8° |
| N4 | C5 | C8 | C9 | 178.7° | 179.7° |
| N4 | C5 | C1 | C10 | 0.5° | 0.2° |
| N4 | C5 | C1 | C2 | 179.6° | 179.7° |
| N4 | C5 | C8 | H1 | 1.3° | 0.2° |
| N7 | C10 | C1 | C5 | 1.6° | 0.0° |
| N7 | C10 | C1 | H2 | 180.0° | 180.0° |
| N7 | C10 | C1 | C2 | 178.5° | 180.0° |
| C5 | C8 | C9 | H1 | 180.0° | 179.9° |
| C5 | C8 | C9 | N6 | 2.3° | 0.1° |
| C8 | C5 | C1 | C10 | 178.3° | 180.0° |
| C8 | C5 | C1 | C2 | 1.6° | 0.0° |
| C5 | C8 | C9 | H9 | 177.7° | 180.0° |
| C1 | C5 | C8 | C9 | 2.5° | 0.1° |
| C5 | C1 | C10 | C2 | 179.9° | 180.0° |
| C5 | C1 | C2 | N6 | 0.5° | 0.0° |
| C5 | C1 | C2 | O12 | 179.5° | 180.0° |
| C1 | C5 | C8 | H1 | 177.5° | 180.0° |
| C5 | C1 | C10 | H2 | 178.4° | 180.0° |
| C8 | C9 | N6 | H9 | 180.0° | 179.9° |
| C8 | C9 | N6 | C2 | 1.2° | 0.0° |
| C8 | C9 | N6 | C13 | 179.5° | 180.0° |
| C9 | N6 | C2 | C1 | 0.3° | 0.0° |
| C9 | N6 | C2 | C13 | 179.3° | 180.0° |
| C9 | N6 | C2 | O12 | 179.7° | 180.0° |
| N6 | C9 | C8 | H1 | 177.7° | 180.0° |
| C9 | N6 | C13 | H3 | 180.0° | 90.0° |
| C9 | N6 | C13 | H4 | 60.0° | 30.0° |
| C9 | N6 | C13 | H5 | 60.0° | 150.0° |
| C10 | C1 | C2 | N6 | 179.4° | 180.0° |
| C10 | C1 | C2 | O12 | 0.6° | 0.0° |
| C1 | C2 | N6 | O12 | 180.0° | 180.0° |
| C1 | C2 | N6 | C13 | 179.6° | 180.0° |
| C2 | C1 | C10 | H2 | 1.5° | 0.0° |
| C2 | N6 | C13 | H3 | 0.7° | 90.0° |
| C2 | N6 | C13 | H4 | 119.3° | 150.0° |
| C2 | N6 | C13 | H5 | 120.7° | 30.0° |
| C2 | N6 | C9 | H9 | 178.8° | 180.0° |
| C13 | N6 | C2 | O12 | 0.4° | 0.0° |
| N6 | C13 | H3 | H4 | 120.0° | 120.0° |
| N6 | C13 | H3 | H5 | 120.0° | 120.0° |
| N6 | C13 | H4 | H5 | 120.0° | 120.0° |
| C13 | N6 | C9 | H9 | 0.5° | 0.0° |
| H1 | C8 | C9 | H9 | 2.3° | 0.1° |
| H3 | C13 | H4 | H5 | 120.0° | 119.9° |
| H6 | C15 | H7 | H8 | 120.0° | 120.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
