4K3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.40Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| O7 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C3 | C5 | sing | 1.53Å | 1.34Å | |
| C5 | S4 | sing | 1.81Å | 1.74Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| S4 | H9 | sing | 1.35Å | 1.30Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C12 | C11 | 119.6° | 120.1° |
| C12 | C10 | C9 | 118.2° | 120.1° |
| C10 | C12 | H1 | 120.2° | 120.0° |
| C12 | C10 | H2 | 120.9° | 119.9° |
| C12 | C11 | C8 | 122.1° | 120.1° |
| C11 | C12 | H1 | 120.2° | 119.9° |
| C12 | C11 | H3 | 118.9° | 120.0° |
| C10 | C9 | C6 | 122.1° | 119.9° |
| C9 | C10 | H2 | 120.9° | 120.0° |
| C10 | C9 | H4 | 118.9° | 120.1° |
| C11 | C8 | C6 | 118.3° | 119.9° |
| C8 | C11 | H3 | 118.9° | 119.9° |
| C11 | C8 | H5 | 120.9° | 120.0° |
| C9 | C6 | C8 | 119.7° | 119.8° |
| C9 | C6 | N1 | 117.5° | 120.1° |
| C6 | C9 | H4 | 119.0° | 120.0° |
| C8 | C6 | N1 | 122.8° | 120.1° |
| C6 | C8 | H5 | 120.8° | 120.0° |
| C6 | N1 | C2 | 131.7° | 120.0° |
| C6 | N1 | H8 | 114.2° | 120.1° |
| N1 | C2 | O7 | 131.0° | 120.0° |
| N1 | C2 | C3 | 103.3° | 120.0° |
| C2 | N1 | H8 | 114.2° | 119.9° |
| O7 | C2 | C3 | 125.7° | 120.1° |
| C2 | C3 | C5 | 122.4° | 109.4° |
| C2 | C3 | H6 | 106.2° | 109.5° |
| C2 | C3 | H10 | 106.1° | 109.5° |
| C3 | C5 | S4 | 130.5° | 109.5° |
| C5 | C3 | H6 | 106.2° | 109.4° |
| C3 | C5 | H7 | 104.0° | 109.5° |
| C5 | C3 | H10 | 106.1° | 109.5° |
| C3 | C5 | H11 | 104.0° | 109.5° |
| S4 | C5 | H7 | 104.0° | 109.5° |
| C5 | S4 | H9 | 102.0° | 103.0° |
| S4 | C5 | H11 | 104.0° | 109.5° |
| H6 | C3 | H10 | 109.5° | 109.5° |
| H7 | C5 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C12 | C11 | H1 | 180.0° | 179.8° |
| C12 | C10 | C9 | H2 | 180.0° | 179.9° |
| C10 | C12 | C11 | C8 | 0.7° | 0.1° |
| C12 | C10 | C9 | C6 | 0.2° | 0.1° |
| C10 | C12 | C11 | H3 | 179.4° | 179.9° |
| C12 | C10 | C9 | H4 | 179.8° | 180.0° |
| C11 | C12 | C10 | C9 | 0.4° | 0.1° |
| C12 | C11 | C8 | H3 | 180.0° | 180.0° |
| C12 | C11 | C8 | C6 | 0.3° | 0.0° |
| C11 | C12 | C10 | H2 | 179.6° | 180.0° |
| C12 | C11 | C8 | H5 | 179.7° | 179.9° |
| C10 | C9 | C6 | H4 | 180.0° | 179.9° |
| C10 | C9 | C6 | C8 | 0.6° | 0.0° |
| C10 | C9 | C6 | N1 | 179.2° | 179.9° |
| C9 | C10 | C12 | H1 | 179.6° | 179.7° |
| C11 | C8 | C6 | C9 | 0.3° | 0.0° |
| C11 | C8 | C6 | H5 | 180.0° | 179.9° |
| C11 | C8 | C6 | N1 | 178.9° | 180.0° |
| C8 | C11 | C12 | H1 | 179.4° | 179.8° |
| C9 | C6 | C8 | N1 | 178.5° | 179.9° |
| C9 | C6 | N1 | C2 | 159.6° | 33.3° |
| C6 | C9 | C10 | H2 | 179.8° | 180.0° |
| C9 | C6 | C8 | H5 | 179.7° | 180.0° |
| C9 | C6 | N1 | H8 | 20.4° | 146.7° |
| C8 | C6 | N1 | C2 | 21.9° | 146.8° |
| C6 | C8 | C11 | H3 | 179.7° | 180.0° |
| C8 | C6 | C9 | H4 | 179.4° | 179.9° |
| C8 | C6 | N1 | H8 | 158.1° | 33.3° |
| C6 | N1 | C2 | H8 | 180.0° | 180.0° |
| C6 | N1 | C2 | O7 | 4.4° | 5.2° |
| C6 | N1 | C2 | C3 | 175.5° | 174.7° |
| N1 | C6 | C9 | H4 | 0.8° | 0.0° |
| N1 | C6 | C8 | H5 | 1.1° | 0.1° |
| N1 | C2 | O7 | C3 | 179.9° | 180.0° |
| N1 | C2 | C3 | C5 | 164.9° | 180.0° |
| N1 | C2 | C3 | H6 | 73.4° | 60.1° |
| N1 | C2 | C3 | H10 | 43.1° | 60.0° |
| O7 | C2 | C3 | C5 | 15.1° | 0.0° |
| O7 | C2 | C3 | H6 | 106.7° | 119.9° |
| O7 | C2 | N1 | H8 | 175.6° | 174.8° |
| O7 | C2 | C3 | H10 | 136.8° | 120.0° |
| C2 | C3 | C5 | H6 | 121.8° | 120.0° |
| C2 | C3 | C5 | H10 | 121.8° | 120.0° |
| C2 | C3 | C5 | S4 | 2.5° | 180.0° |
| C2 | C3 | H6 | H10 | 114.2° | 120.1° |
| C2 | C3 | C5 | H7 | 125.3° | 59.9° |
| C3 | C2 | N1 | H8 | 4.5° | 5.2° |
| C2 | C3 | C5 | H11 | 120.2° | 60.0° |
| C3 | C5 | S4 | H7 | 122.7° | 120.1° |
| C3 | C5 | S4 | H11 | 122.7° | 120.0° |
| C5 | C3 | H6 | H10 | 114.2° | 120.0° |
| C3 | C5 | H7 | H11 | 110.6° | 120.0° |
| C3 | C5 | S4 | H9 | 180.0° | 180.0° |
| S4 | C5 | C3 | H6 | 119.2° | 60.0° |
| S4 | C5 | H7 | H11 | 110.6° | 120.0° |
| S4 | C5 | C3 | H10 | 124.3° | 60.0° |
| H1 | C12 | C10 | H2 | 0.4° | 0.2° |
| H1 | C12 | C11 | H3 | 0.6° | 0.2° |
| H2 | C10 | C9 | H4 | 0.2° | 0.1° |
| H3 | C11 | C8 | H5 | 0.3° | 0.1° |
| H6 | C3 | C5 | H7 | 3.5° | 60.0° |
| H6 | C3 | C5 | H11 | 118.1° | 180.0° |
| H7 | C5 | S4 | H9 | 57.3° | 60.0° |
| H7 | C5 | C3 | H10 | 113.0° | 180.0° |
| H9 | S4 | C5 | H11 | 57.3° | 59.9° |
| H10 | C3 | C5 | H11 | 1.6° | 60.0° |
