IC9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7M | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | S | doub | 1.42Å | 1.44Å | |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | S | sing | 1.81Å | 1.59Å | |
| C2 | N | sing | 1.47Å | 1.40Å | |
| S | C3 | sing | 1.81Å | 1.69Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| C1 | N | sing | 1.47Å | 1.24Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C7M | H5 | sing | 1.09Å | 1.10Å | |
| C7M | H6 | sing | 1.09Å | 1.10Å | |
| C7M | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7M | C7 | C6 | 120.2° | 120.0° |
| C7M | C7 | C8 | 120.2° | 120.0° |
| C7 | C7M | H5 | 109.5° | 109.5° |
| C7 | C7M | H6 | 109.5° | 109.5° |
| C7 | C7M | H7 | 109.5° | 109.5° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C7 | C6 | H8 | 119.5° | 120.0° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C5 | C6 | H8 | 119.5° | 120.0° |
| C6 | C5 | H9 | 120.1° | 120.1° |
| C7 | C8 | C9 | 119.5° | 119.9° |
| C7 | C8 | H4 | 120.3° | 120.0° |
| O1 | S | C2 | 107.6° | 108.6° |
| O1 | S | C3 | 111.6° | 108.6° |
| O1 | S | O2 | 108.9° | 119.3° |
| C5 | C4 | C9 | 119.0° | 120.0° |
| C5 | C4 | C3 | 121.6° | 120.0° |
| C4 | C5 | H9 | 120.1° | 120.0° |
| C8 | C9 | C4 | 121.2° | 120.0° |
| C8 | C9 | H3 | 119.4° | 119.9° |
| C9 | C8 | H4 | 120.3° | 120.1° |
| C9 | C4 | C3 | 119.3° | 120.0° |
| C4 | C9 | H3 | 119.4° | 120.0° |
| C4 | C3 | S | 119.8° | 109.5° |
| C4 | C3 | H1 | 106.8° | 109.4° |
| C4 | C3 | H2 | 106.8° | 109.5° |
| S | C2 | N | 135.9° | 109.5° |
| C2 | S | C3 | 113.2° | 101.9° |
| C2 | S | O2 | 106.8° | 108.6° |
| S | C2 | H10 | 102.5° | 109.5° |
| S | C2 | H11 | 102.5° | 109.4° |
| C2 | N | C1 | 114.5° | 111.0° |
| N | C2 | H10 | 102.5° | 109.5° |
| N | C2 | H11 | 102.5° | 109.5° |
| C2 | N | H12 | 108.2° | 111.0° |
| C3 | S | O2 | 108.7° | 108.5° |
| S | C3 | H1 | 106.9° | 109.5° |
| S | C3 | H2 | 106.8° | 109.5° |
| C1 | N | H12 | 108.2° | 111.0° |
| N | C1 | H14 | 109.5° | 109.5° |
| N | C1 | H15 | 109.5° | 109.5° |
| N | C1 | H16 | 109.5° | 109.5° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H5 | C7M | H6 | 109.5° | 109.4° |
| H5 | C7M | H7 | 109.4° | 109.5° |
| H6 | C7M | H7 | 109.4° | 109.4° |
| H10 | C2 | H11 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7M | C7 | C6 | C8 | 179.7° | 179.9° |
| C7M | C7 | C6 | C5 | 179.5° | 179.8° |
| C7M | C7 | C8 | C9 | 179.3° | 180.0° |
| C7M | C7 | C8 | H4 | 0.7° | 0.0° |
| C7 | C7M | H5 | H6 | 120.1° | 120.0° |
| C7 | C7M | H5 | H7 | 120.0° | 120.0° |
| C7 | C7M | H6 | H7 | 120.0° | 120.0° |
| C7M | C7 | C6 | H8 | 0.4° | 0.1° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.8° | 0.4° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | H4 | 179.6° | 179.9° |
| C6 | C7 | C7M | H5 | 89.8° | 89.9° |
| C6 | C7 | C7M | H6 | 150.1° | 30.1° |
| C6 | C7 | C7M | H7 | 30.2° | 150.1° |
| C7 | C6 | C5 | H9 | 179.2° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | H9 | 180.0° | 179.5° |
| C6 | C5 | C4 | C9 | 1.5° | 0.5° |
| C6 | C5 | C4 | C3 | 179.5° | 179.8° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 179.6° | 179.9° |
| C8 | C7 | C7M | H5 | 89.8° | 90.0° |
| C8 | C7 | C7M | H6 | 30.2° | 150.0° |
| C8 | C7 | C7M | H7 | 150.2° | 30.1° |
| C8 | C7 | C6 | H8 | 179.9° | 180.0° |
| O1 | S | C3 | C4 | 48.1° | 65.5° |
| O1 | S | C2 | C3 | 123.7° | 114.5° |
| O1 | S | C2 | O2 | 116.8° | 131.1° |
| O1 | S | C2 | N | 149.4° | 49.5° |
| O1 | S | C3 | O2 | 120.1° | 131.0° |
| O1 | S | C3 | H1 | 73.4° | 54.5° |
| O1 | S | C3 | H2 | 169.5° | 174.5° |
| O1 | S | C2 | H10 | 26.2° | 70.6° |
| O1 | S | C2 | H11 | 87.4° | 169.5° |
| C5 | C4 | C9 | C8 | 1.3° | 0.3° |
| C5 | C4 | C9 | C3 | 178.0° | 179.7° |
| C5 | C4 | C3 | S | 64.4° | 90.3° |
| C5 | C4 | C3 | H1 | 57.0° | 149.7° |
| C5 | C4 | C3 | H2 | 174.1° | 29.7° |
| C5 | C4 | C9 | H3 | 178.7° | 179.8° |
| C4 | C5 | C6 | H8 | 179.1° | 179.7° |
| C8 | C9 | C4 | H3 | 180.0° | 179.9° |
| C8 | C9 | C4 | C3 | 179.3° | 180.0° |
| C9 | C4 | C3 | S | 117.6° | 90.0° |
| C9 | C4 | C3 | H1 | 120.9° | 30.0° |
| C9 | C4 | C3 | H2 | 3.8° | 150.0° |
| C4 | C9 | C8 | H4 | 179.6° | 180.0° |
| C9 | C4 | C5 | H9 | 178.5° | 179.9° |
| C4 | C3 | S | C2 | 73.4° | 180.0° |
| C4 | C3 | S | H1 | 121.4° | 120.0° |
| C4 | C3 | S | H2 | 121.4° | 120.0° |
| C4 | C3 | S | O2 | 168.1° | 65.5° |
| C4 | C3 | H1 | H2 | 115.3° | 120.0° |
| C3 | C4 | C9 | H3 | 0.7° | 0.0° |
| C3 | C4 | C5 | H9 | 0.5° | 0.2° |
| S | C2 | N | H10 | 123.2° | 120.0° |
| S | C2 | N | H11 | 123.3° | 120.0° |
| C2 | S | C3 | O2 | 118.5° | 114.5° |
| S | C2 | N | C1 | 109.0° | 95.0° |
| C2 | S | C3 | H1 | 165.2° | 60.0° |
| C2 | S | C3 | H2 | 48.0° | 60.0° |
| S | C2 | H10 | H11 | 108.3° | 119.9° |
| S | C2 | N | H12 | 130.3° | 141.1° |
| N | C2 | S | C3 | 25.7° | 65.0° |
| N | C2 | S | O2 | 93.8° | 179.4° |
| C2 | N | C1 | H12 | 120.7° | 123.9° |
| N | C2 | H10 | H11 | 108.3° | 120.0° |
| C2 | N | C1 | H14 | 180.0° | 60.0° |
| C2 | N | C1 | H15 | 60.0° | 60.0° |
| C2 | N | C1 | H16 | 60.0° | 180.0° |
| S | C3 | H1 | H2 | 115.4° | 120.0° |
| C3 | S | C2 | H10 | 97.5° | 174.9° |
| C3 | S | C2 | H11 | 148.9° | 55.0° |
| O2 | S | C3 | H1 | 46.7° | 174.5° |
| O2 | S | C3 | H2 | 70.4° | 54.5° |
| O2 | S | C2 | H10 | 142.9° | 60.5° |
| O2 | S | C2 | H11 | 29.4° | 59.4° |
| C1 | N | C2 | H10 | 14.2° | 25.0° |
| C1 | N | C2 | H11 | 127.8° | 145.0° |
| N | C1 | H14 | H15 | 120.0° | 120.0° |
| N | C1 | H14 | H16 | 120.0° | 120.0° |
| N | C1 | H15 | H16 | 120.0° | 120.0° |
| H3 | C9 | C8 | H4 | 0.4° | 0.1° |
| H5 | C7M | H6 | H7 | 120.0° | 120.0° |
| H8 | C6 | C5 | H9 | 0.9° | 0.2° |
| H10 | C2 | N | H12 | 106.5° | 98.9° |
| H11 | C2 | N | H12 | 7.0° | 21.1° |
| H12 | N | C1 | H14 | 59.3° | 176.0° |
| H12 | N | C1 | H15 | 179.3° | 63.9° |
| H12 | N | C1 | H16 | 60.7° | 56.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
