W63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | sing | 1.43Å | 1.40Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | S | sing | 1.81Å | 1.78Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.34Å | Aromatic |
| CL | C7 | sing | 1.74Å | 1.73Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| S | C1 | sing | 1.81Å | 1.79Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| O | C2 | doub | 1.21Å | 1.16Å | |
| C3 | N | sing | 1.40Å | 1.46Å | |
| C2 | N | sing | 1.35Å | 1.41Å | |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.45Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | C9 | 111.8° | 109.4° |
| C10 | O1 | H4 | 109.5° | 114.0° |
| O1 | C10 | H13 | 108.9° | 109.4° |
| O1 | C10 | H14 | 108.9° | 109.5° |
| C10 | C9 | S | 106.0° | 109.4° |
| C10 | C9 | H2 | 110.3° | 109.5° |
| C10 | C9 | H3 | 110.3° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.5° |
| C9 | S | C1 | 101.4° | 103.0° |
| S | C9 | H2 | 110.3° | 109.4° |
| S | C9 | H3 | 110.3° | 109.5° |
| C5 | C6 | C7 | 118.1° | 120.1° |
| C6 | C5 | C4 | 123.5° | 120.1° |
| C6 | C5 | H6 | 118.3° | 119.9° |
| C5 | C6 | H7 | 120.9° | 120.0° |
| C6 | C7 | CL | 120.9° | 120.0° |
| C6 | C7 | C8 | 119.4° | 120.0° |
| C7 | C6 | H7 | 121.0° | 119.9° |
| CL | C7 | C8 | 119.8° | 120.0° |
| C5 | C4 | C3 | 118.8° | 120.0° |
| C4 | C5 | H6 | 118.3° | 120.0° |
| C5 | C4 | H8 | 120.6° | 120.0° |
| C7 | C8 | C3 | 124.1° | 119.9° |
| C7 | C8 | H1 | 118.0° | 120.0° |
| S | C1 | C2 | 110.3° | 109.5° |
| S | C1 | C | 100.4° | 109.5° |
| S | C1 | H5 | 107.2° | 109.4° |
| C4 | C3 | C8 | 116.1° | 119.9° |
| C4 | C3 | N | 122.2° | 120.1° |
| C3 | C4 | H8 | 120.6° | 120.0° |
| C8 | C3 | N | 121.3° | 120.0° |
| C3 | C8 | H1 | 117.9° | 120.0° |
| O | C2 | N | 121.8° | 120.0° |
| O | C2 | C1 | 115.2° | 120.0° |
| C3 | N | C2 | 122.7° | 120.0° |
| C3 | N | H9 | 118.6° | 120.0° |
| N | C2 | C1 | 123.0° | 120.0° |
| C2 | N | H9 | 118.6° | 120.0° |
| C2 | C1 | C | 116.4° | 109.5° |
| C2 | C1 | H5 | 110.3° | 109.4° |
| C | C1 | H5 | 111.4° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| H2 | C9 | H3 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.4° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | C9 | H13 | 120.4° | 119.9° |
| O1 | C10 | C9 | H14 | 120.3° | 120.0° |
| O1 | C10 | C9 | S | 57.1° | 180.0° |
| O1 | C10 | C9 | H2 | 176.6° | 60.1° |
| O1 | C10 | C9 | H3 | 62.3° | 60.0° |
| O1 | C10 | H13 | H14 | 118.9° | 120.0° |
| C10 | C9 | S | H2 | 119.5° | 120.0° |
| C10 | C9 | S | H3 | 119.4° | 120.1° |
| C10 | C9 | S | C1 | 131.4° | 180.0° |
| C10 | C9 | H2 | H3 | 121.6° | 120.1° |
| C9 | C10 | O1 | H4 | 180.0° | 180.0° |
| C9 | C10 | H13 | H14 | 118.9° | 120.1° |
| C9 | S | C1 | C2 | 84.5° | 174.9° |
| C9 | S | C1 | C | 152.1° | 65.0° |
| S | C9 | H2 | H3 | 121.6° | 120.0° |
| C9 | S | C1 | H5 | 35.6° | 55.0° |
| S | C9 | C10 | H13 | 63.2° | 60.1° |
| S | C9 | C10 | H14 | 177.5° | 60.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL | 178.8° | 179.7° |
| C6 | C5 | C4 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.2° | 0.0° |
| C6 | C5 | C4 | C3 | 1.0° | 0.0° |
| C6 | C5 | C4 | H8 | 179.0° | 180.0° |
| C6 | C7 | CL | C8 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 1.3° | 0.0° |
| C6 | C7 | C8 | C3 | 1.2° | 0.0° |
| C6 | C7 | C8 | H1 | 178.9° | 179.9° |
| C7 | C6 | C5 | H6 | 178.7° | 180.0° |
| CL | C7 | C8 | C3 | 178.9° | 179.8° |
| CL | C7 | C8 | H1 | 1.1° | 0.3° |
| CL | C7 | C6 | H7 | 1.2° | 0.2° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 3.1° | 0.0° |
| C5 | C4 | C3 | N | 168.9° | 180.0° |
| C4 | C5 | C6 | H7 | 178.7° | 180.0° |
| C7 | C8 | C3 | C4 | 3.3° | 0.0° |
| C7 | C8 | C3 | H1 | 180.0° | 179.9° |
| C7 | C8 | C3 | N | 168.7° | 180.0° |
| C8 | C7 | C6 | H7 | 178.8° | 180.0° |
| S | C1 | C2 | O | 104.6° | 20.0° |
| S | C1 | C2 | N | 76.2° | 160.0° |
| S | C1 | C2 | C | 113.5° | 120.0° |
| S | C1 | C2 | H5 | 118.3° | 120.0° |
| S | C1 | C | H5 | 113.3° | 120.0° |
| C1 | S | C9 | H2 | 12.0° | 60.0° |
| C1 | S | C9 | H3 | 109.1° | 60.0° |
| S | C1 | C | H10 | 180.0° | 180.0° |
| S | C1 | C | H11 | 60.0° | 60.0° |
| S | C1 | C | H12 | 60.0° | 60.0° |
| C4 | C3 | C8 | N | 172.1° | 180.0° |
| C4 | C3 | N | C2 | 155.6° | 146.7° |
| C4 | C3 | C8 | H1 | 176.7° | 179.9° |
| C3 | C4 | C5 | H6 | 179.0° | 180.0° |
| C4 | C3 | N | H9 | 24.4° | 33.3° |
| C8 | C3 | N | C2 | 16.0° | 33.3° |
| C8 | C3 | C4 | H8 | 176.9° | 179.9° |
| C8 | C3 | N | H9 | 164.0° | 146.8° |
| O | C2 | N | C3 | 2.7° | 5.2° |
| O | C2 | N | C1 | 179.2° | 180.0° |
| O | C2 | C1 | C | 141.9° | 100.0° |
| O | C2 | C1 | H5 | 13.7° | 140.0° |
| O | C2 | N | H9 | 177.3° | 174.7° |
| C3 | N | C2 | H9 | 180.0° | 180.0° |
| C3 | N | C2 | C1 | 178.1° | 174.8° |
| N | C3 | C8 | H1 | 11.2° | 0.1° |
| N | C3 | C4 | H8 | 11.1° | 0.0° |
| N | C2 | C1 | C | 37.3° | 80.0° |
| N | C2 | C1 | H5 | 165.6° | 40.0° |
| C2 | C1 | C | H5 | 127.7° | 120.0° |
| C1 | C2 | N | H9 | 1.9° | 5.3° |
| C2 | C1 | C | H10 | 61.0° | 60.0° |
| C2 | C1 | C | H11 | 179.0° | 180.0° |
| C2 | C1 | C | H12 | 59.0° | 60.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| H2 | C9 | C10 | H13 | 56.2° | 180.0° |
| H2 | C9 | C10 | H14 | 63.1° | 59.9° |
| H3 | C9 | C10 | H13 | 177.3° | 59.9° |
| H3 | C9 | C10 | H14 | 58.0° | 180.0° |
| H4 | O1 | C10 | H13 | 59.6° | 60.1° |
| H4 | O1 | C10 | H14 | 59.7° | 60.0° |
| H5 | C1 | C | H10 | 66.7° | 60.0° |
| H5 | C1 | C | H11 | 53.3° | 60.0° |
| H5 | C1 | C | H12 | 173.3° | 180.0° |
| H6 | C5 | C6 | H7 | 1.2° | 0.0° |
| H6 | C5 | C4 | H8 | 1.0° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
