U9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C2 | sing | 1.77Å | 1.72Å | Aromatic |
| S | N1 | sing | 1.69Å | 1.67Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.40Å | Aromatic |
| N | C7 | sing | 1.40Å | 1.42Å | |
| N | C | sing | 1.40Å | 1.42Å | |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.40Å | 1.39Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C3 | doub | 1.29Å | 1.31Å | Aromatic |
| C4 | C3 | sing | 1.45Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.40Å | 1.34Å | |
| C6 | C5 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S | N1 | 94.9° | 96.2° |
| S | C2 | C1 | 128.8° | 133.4° |
| S | C2 | C4 | 109.5° | 105.6° |
| S | N1 | C3 | 110.6° | 109.0° |
| C2 | C1 | C | 118.4° | 119.6° |
| C1 | C2 | C4 | 121.7° | 121.0° |
| C2 | C1 | H1 | 120.8° | 120.2° |
| C1 | C | N | 121.8° | 120.1° |
| C1 | C | C6 | 120.1° | 119.9° |
| C | C1 | H1 | 120.8° | 120.2° |
| C7 | N | C | 130.9° | 120.0° |
| N | C7 | C12 | 119.4° | 120.0° |
| N | C7 | C8 | 121.6° | 120.0° |
| C7 | N | H8 | 114.5° | 120.0° |
| N | C | C6 | 118.1° | 120.1° |
| C | N | H8 | 114.5° | 120.0° |
| C7 | C12 | C11 | 120.4° | 120.0° |
| C12 | C7 | C8 | 119.0° | 120.0° |
| C7 | C12 | H7 | 119.8° | 120.0° |
| C12 | C11 | C10 | 120.8° | 120.0° |
| C12 | C11 | H6 | 119.6° | 120.0° |
| C11 | C12 | H7 | 119.8° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H4 | 119.7° | 120.0° |
| C11 | C10 | N3 | 120.9° | 120.0° |
| C11 | C10 | C9 | 118.4° | 120.0° |
| C10 | C11 | H6 | 119.6° | 120.0° |
| N3 | C10 | C9 | 120.7° | 120.0° |
| C10 | N3 | H11 | 109.5° | 120.0° |
| C10 | N3 | H12 | 109.5° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.0° |
| C10 | C9 | H5 | 119.6° | 120.0° |
| C9 | C8 | H4 | 119.7° | 120.0° |
| C8 | C9 | H5 | 119.6° | 120.0° |
| C2 | C4 | C3 | 108.9° | 111.5° |
| C2 | C4 | C5 | 118.6° | 118.0° |
| C | C6 | C5 | 120.7° | 121.1° |
| C | C6 | H3 | 119.7° | 119.5° |
| N1 | C3 | C4 | 116.1° | 117.6° |
| N1 | C3 | N2 | 120.1° | 121.2° |
| C3 | C4 | C5 | 132.5° | 130.4° |
| C4 | C3 | N2 | 123.8° | 121.2° |
| C4 | C5 | C6 | 120.5° | 120.5° |
| C4 | C5 | H2 | 119.7° | 119.8° |
| C3 | N2 | H9 | 109.5° | 120.0° |
| C3 | N2 | H10 | 109.5° | 120.0° |
| C6 | C5 | H2 | 119.7° | 119.8° |
| C5 | C6 | H3 | 119.7° | 119.5° |
| H9 | N2 | H10 | 109.4° | 120.0° |
| H11 | N3 | H12 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C2 | C1 | C4 | 179.7° | 179.9° |
| S | C2 | C1 | C | 178.2° | 180.0° |
| C2 | S | N1 | C3 | 0.5° | 0.0° |
| S | C2 | C4 | C3 | 1.0° | 0.1° |
| S | C2 | C4 | C5 | 178.4° | 180.0° |
| S | C2 | C1 | H1 | 1.8° | 0.3° |
| N1 | S | C2 | C1 | 179.3° | 180.0° |
| N1 | S | C2 | C4 | 0.9° | 0.0° |
| S | N1 | C3 | C4 | 0.0° | 0.1° |
| S | N1 | C3 | N2 | 178.9° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C2 | C1 | C | N | 178.9° | 180.0° |
| C2 | C1 | C | C6 | 0.4° | 0.0° |
| C1 | C2 | C4 | C3 | 179.2° | 180.0° |
| C1 | C2 | C4 | C5 | 1.3° | 0.1° |
| C1 | C | N | C7 | 159.0° | 154.9° |
| C1 | C | N | C6 | 179.4° | 179.9° |
| C | C1 | C2 | C4 | 1.5° | 0.0° |
| C1 | C | C6 | C5 | 0.8° | 0.1° |
| C1 | C | C6 | H3 | 179.1° | 180.0° |
| C1 | C | N | H8 | 21.0° | 25.2° |
| C7 | N | C | H8 | 180.0° | 180.0° |
| N | C7 | C12 | C8 | 178.5° | 179.8° |
| N | C7 | C12 | C11 | 177.8° | 179.7° |
| N | C7 | C8 | C9 | 177.8° | 179.7° |
| C7 | N | C | C6 | 21.6° | 25.2° |
| N | C7 | C8 | H4 | 2.2° | 0.3° |
| N | C7 | C12 | H7 | 2.2° | 0.2° |
| C | N | C7 | C12 | 163.5° | 32.6° |
| C | N | C7 | C8 | 18.0° | 147.7° |
| N | C | C6 | C5 | 179.8° | 180.0° |
| N | C | C1 | H1 | 1.0° | 0.3° |
| N | C | C6 | H3 | 0.3° | 0.1° |
| C7 | C12 | C11 | H7 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C7 | C8 | C9 | 0.6° | 0.1° |
| C12 | C7 | C8 | H4 | 179.3° | 180.0° |
| C7 | C12 | C11 | H6 | 179.9° | 180.0° |
| C12 | C7 | N | H8 | 16.4° | 147.5° |
| C11 | C12 | C7 | C8 | 0.7° | 0.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | N3 | 178.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | C7 | C12 | H7 | 179.3° | 180.0° |
| C8 | C7 | N | H8 | 162.0° | 32.3° |
| C11 | C10 | N3 | C9 | 178.9° | 179.9° |
| C11 | C10 | C9 | C8 | 0.6° | 0.1° |
| C11 | C10 | C9 | H5 | 179.4° | 180.0° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C11 | C10 | N3 | H11 | 180.0° | 180.0° |
| C11 | C10 | N3 | H12 | 60.0° | 0.0° |
| N3 | C10 | C9 | C8 | 178.3° | 180.0° |
| N3 | C10 | C9 | H5 | 1.7° | 0.1° |
| N3 | C10 | C11 | H6 | 1.7° | 0.0° |
| C10 | N3 | H11 | H12 | 120.0° | 179.9° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C9 | C10 | C11 | H6 | 179.4° | 180.0° |
| C9 | C10 | N3 | H11 | 1.1° | 0.1° |
| C9 | C10 | N3 | H12 | 118.9° | 180.0° |
| C2 | C4 | C3 | N1 | 0.7° | 0.1° |
| C2 | C4 | C3 | C5 | 179.4° | 179.9° |
| C2 | C4 | C3 | N2 | 178.1° | 179.9° |
| C2 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C2 | C1 | H1 | 178.5° | 179.6° |
| C2 | C4 | C5 | H2 | 180.0° | 180.0° |
| C | C6 | C5 | C4 | 1.0° | 0.1° |
| C | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C | C1 | H1 | 179.6° | 179.6° |
| C | C6 | C5 | H2 | 178.9° | 180.0° |
| C6 | C | N | H8 | 158.4° | 154.8° |
| N1 | C3 | C4 | N2 | 178.9° | 179.9° |
| N1 | C3 | C4 | C5 | 178.6° | 180.0° |
| N1 | C3 | N2 | H9 | 0.0° | 180.0° |
| N1 | C3 | N2 | H10 | 120.0° | 0.0° |
| C3 | C4 | C5 | C6 | 179.4° | 180.0° |
| C3 | C4 | C5 | H2 | 0.7° | 0.1° |
| C4 | C3 | N2 | H9 | 178.8° | 0.0° |
| C4 | C3 | N2 | H10 | 58.8° | 179.9° |
| C5 | C4 | C3 | N2 | 2.5° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 178.9° | 180.0° |
| C3 | N2 | H9 | H10 | 120.0° | 179.9° |
| H2 | C5 | C6 | H3 | 1.1° | 0.0° |
| H4 | C8 | C9 | H5 | 0.0° | 0.0° |
| H6 | C11 | C12 | H7 | 0.1° | 0.0° |
