W54
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C3 | sing | 1.51Å | 1.49Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.29Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | C1C | sing | 1.51Å | 1.48Å | |
| O1 | N2 | sing | 1.21Å | 1.42Å | Aromatic |
| C1C | C2C | sing | 1.53Å | 1.52Å | |
| C1C | H1C1 | sing | 1.09Å | 1.12Å | |
| C1C | H1C2 | sing | 1.09Å | 1.11Å | |
| C2C | C3C | sing | 1.53Å | 1.52Å | |
| C2C | H2C1 | sing | 1.09Å | 1.11Å | |
| C2C | H2C2 | sing | 1.09Å | 1.12Å | |
| C3C | C4C | sing | 1.53Å | 1.50Å | |
| C3C | H3C1 | sing | 1.09Å | 1.11Å | |
| C3C | H3C2 | sing | 1.09Å | 1.11Å | |
| C4C | C5C | sing | 1.53Å | 1.52Å | |
| C4C | H4C1 | sing | 1.09Å | 1.11Å | |
| C4C | H4C2 | sing | 1.09Å | 1.12Å | |
| C5C | O1B | sing | 1.43Å | 1.44Å | |
| C5C | H5C1 | sing | 1.09Å | 1.11Å | |
| C5C | H5C2 | sing | 1.09Å | 1.12Å | |
| O1B | C1B | sing | 1.36Å | 1.37Å | |
| C1B | C2B | doub | 1.39Å | 1.40Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.39Å | Aromatic |
| C2B | CL1 | sing | 1.74Å | 1.72Å | |
| C2B | C3B | sing | 1.38Å | 1.38Å | Aromatic |
| C3B | C4B | doub | 1.40Å | 1.39Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.40Å | 1.40Å | Aromatic |
| C4B | C2A | sing | 1.48Å | 1.46Å | |
| C5B | C6B | doub | 1.38Å | 1.37Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | CL2 | sing | 1.74Å | 1.72Å | |
| C2A | N3A | doub | 1.30Å | 1.43Å | |
| C2A | O1A | sing | 1.35Å | 1.29Å | |
| N3A | C4A | sing | 1.48Å | 1.36Å | |
| C4A | C5A | sing | 1.55Å | 1.52Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5A | O1A | sing | 1.44Å | 1.38Å | |
| C5A | H5A1 | sing | 1.09Å | 1.11Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C31 | H311 | 129.0° | 109.5° |
| C3 | C31 | H312 | 105.4° | 109.4° |
| C3 | C31 | H313 | 105.4° | 109.5° |
| C31 | C3 | C4 | 129.0° | 126.8° |
| C31 | C3 | N2 | 119.9° | 126.8° |
| H311 | C31 | H312 | 105.5° | 109.5° |
| H311 | C31 | H313 | 105.4° | 109.5° |
| H312 | C31 | H313 | 103.8° | 109.5° |
| C4 | C3 | N2 | 111.1° | 106.4° |
| C3 | C4 | C5 | 106.1° | 104.0° |
| C3 | C4 | H4 | 128.6° | 128.0° |
| C3 | N2 | O1 | 106.0° | 111.6° |
| C5 | C4 | H4 | 125.3° | 128.0° |
| C4 | C5 | O1 | 108.9° | 106.5° |
| C4 | C5 | C1C | 135.0° | 126.8° |
| O1 | C5 | C1C | 116.1° | 126.7° |
| C5 | O1 | N2 | 107.9° | 111.5° |
| C5 | C1C | C2C | 113.1° | 109.5° |
| C5 | C1C | H1C1 | 110.9° | 109.5° |
| C5 | C1C | H1C2 | 110.9° | 109.5° |
| C2C | C1C | H1C1 | 110.9° | 109.5° |
| C2C | C1C | H1C2 | 110.8° | 109.5° |
| C1C | C2C | C3C | 113.1° | 109.5° |
| C1C | C2C | H2C1 | 110.9° | 109.4° |
| C1C | C2C | H2C2 | 110.9° | 109.4° |
| H1C1 | C1C | H1C2 | 99.5° | 109.4° |
| C3C | C2C | H2C1 | 110.9° | 109.5° |
| C3C | C2C | H2C2 | 110.9° | 109.5° |
| C2C | C3C | C4C | 115.1° | 109.5° |
| C2C | C3C | H3C1 | 110.2° | 109.5° |
| C2C | C3C | H3C2 | 110.2° | 109.5° |
| H2C1 | C2C | H2C2 | 99.4° | 109.6° |
| C4C | C3C | H3C1 | 110.1° | 109.5° |
| C4C | C3C | H3C2 | 110.2° | 109.5° |
| C3C | C4C | C5C | 114.1° | 109.5° |
| C3C | C4C | H4C1 | 110.5° | 109.5° |
| C3C | C4C | H4C2 | 110.5° | 109.4° |
| H3C1 | C3C | H3C2 | 100.1° | 109.4° |
| C5C | C4C | H4C1 | 110.5° | 109.5° |
| C5C | C4C | H4C2 | 110.5° | 109.4° |
| C4C | C5C | O1B | 106.9° | 109.5° |
| C4C | C5C | H5C1 | 113.2° | 109.5° |
| C4C | C5C | H5C2 | 113.1° | 109.5° |
| H4C1 | C4C | H4C2 | 99.7° | 109.5° |
| O1B | C5C | H5C1 | 113.2° | 109.5° |
| O1B | C5C | H5C2 | 113.1° | 109.5° |
| C5C | O1B | C1B | 120.5° | 106.8° |
| H5C1 | C5C | H5C2 | 97.4° | 109.5° |
| O1B | C1B | C2B | 125.3° | 119.9° |
| O1B | C1B | C6B | 115.0° | 119.9° |
| C2B | C1B | C6B | 119.7° | 120.1° |
| C1B | C2B | CL1 | 120.0° | 120.0° |
| C1B | C2B | C3B | 119.7° | 120.1° |
| C1B | C6B | C5B | 120.3° | 120.1° |
| C1B | C6B | CL2 | 120.0° | 120.0° |
| CL1 | C2B | C3B | 120.2° | 119.9° |
| C2B | C3B | C4B | 120.7° | 119.9° |
| C2B | C3B | H3B | 119.2° | 120.0° |
| C4B | C3B | H3B | 120.1° | 120.1° |
| C3B | C4B | C5B | 119.1° | 119.8° |
| C3B | C4B | C2A | 121.3° | 120.1° |
| C5B | C4B | C2A | 119.6° | 120.1° |
| C4B | C5B | C6B | 120.4° | 119.9° |
| C4B | C5B | H5B | 120.9° | 120.0° |
| C4B | C2A | N3A | 126.2° | 123.1° |
| C4B | C2A | O1A | 123.7° | 123.1° |
| C6B | C5B | H5B | 118.7° | 120.1° |
| C5B | C6B | CL2 | 119.7° | 119.9° |
| N3A | C2A | O1A | 110.1° | 113.8° |
| C2A | N3A | C4A | 112.7° | 108.4° |
| C2A | O1A | C5A | 106.9° | 107.6° |
| N3A | C4A | C5A | 98.6° | 102.0° |
| N3A | C4A | H4A1 | 116.4° | 110.9° |
| N3A | C4A | H4A2 | 116.4° | 110.9° |
| C5A | C4A | H4A1 | 116.4° | 111.0° |
| C5A | C4A | H4A2 | 116.4° | 111.0° |
| C4A | C5A | O1A | 111.7° | 101.3° |
| C4A | C5A | H5A1 | 111.4° | 111.1° |
| C4A | C5A | H5A2 | 111.4° | 111.1° |
| H4A1 | C4A | H4A2 | 94.0° | 110.8° |
| O1A | C5A | H5A1 | 111.4° | 111.3° |
| O1A | C5A | H5A2 | 111.4° | 110.9° |
| H5A1 | C5A | H5A2 | 99.0° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C31 | H311 | H312 | 125.3° | 119.9° |
| C3 | C31 | H311 | H313 | 125.2° | 120.0° |
| C3 | C31 | H312 | H313 | 110.6° | 120.0° |
| C31 | C3 | C4 | N2 | 179.9° | 179.7° |
| C31 | C3 | C4 | C5 | 180.0° | 180.0° |
| C31 | C3 | C4 | H4 | 0.0° | 0.1° |
| C31 | C3 | N2 | O1 | 180.0° | 179.8° |
| H311 | C31 | H312 | H313 | 110.6° | 120.0° |
| H311 | C31 | C3 | C4 | 179.9° | 90.0° |
| H311 | C31 | C3 | N2 | 0.0° | 90.3° |
| H312 | C31 | C3 | C4 | 54.7° | 150.0° |
| H312 | C31 | C3 | N2 | 125.4° | 29.6° |
| H313 | C31 | C3 | C4 | 54.7° | 29.9° |
| H313 | C31 | C3 | N2 | 125.2° | 149.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | O1 | 0.1° | 0.0° |
| C3 | C4 | C5 | C1C | 180.0° | 180.0° |
| C4 | C3 | N2 | O1 | 0.0° | 0.5° |
| N2 | C3 | C4 | C5 | 0.1° | 0.3° |
| N2 | C3 | C4 | H4 | 179.9° | 179.8° |
| C3 | N2 | O1 | C5 | 0.0° | 0.5° |
| C4 | C5 | O1 | C1C | 180.0° | 180.0° |
| C4 | C5 | O1 | N2 | 0.0° | 0.3° |
| C4 | C5 | C1C | C2C | 122.0° | 90.0° |
| C4 | C5 | C1C | H1C1 | 3.2° | 149.9° |
| C4 | C5 | C1C | H1C2 | 112.8° | 30.0° |
| H4 | C4 | C5 | O1 | 179.9° | 179.9° |
| H4 | C4 | C5 | C1C | 0.1° | 0.0° |
| O1 | C5 | C1C | C2C | 58.0° | 90.0° |
| O1 | C5 | C1C | H1C1 | 176.8° | 30.0° |
| O1 | C5 | C1C | H1C2 | 67.3° | 150.0° |
| C1C | C5 | O1 | N2 | 180.0° | 179.7° |
| C5 | C1C | C2C | H1C1 | 125.2° | 120.1° |
| C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
| C5 | C1C | H1C1 | H1C2 | 116.8° | 120.0° |
| C5 | C1C | C2C | C3C | 174.2° | 180.0° |
| C5 | C1C | C2C | H2C1 | 48.9° | 60.0° |
| C5 | C1C | C2C | H2C2 | 60.5° | 60.1° |
| C2C | C1C | H1C1 | H1C2 | 116.7° | 120.0° |
| C1C | C2C | C3C | H2C1 | 125.3° | 119.9° |
| C1C | C2C | C3C | H2C2 | 125.3° | 119.9° |
| C1C | C2C | H2C1 | H2C2 | 116.8° | 120.0° |
| C1C | C2C | C3C | C4C | 134.4° | 180.0° |
| C1C | C2C | C3C | H3C1 | 9.2° | 60.0° |
| C1C | C2C | C3C | H3C2 | 100.3° | 59.9° |
| H1C1 | C1C | C2C | C3C | 60.6° | 60.0° |
| H1C1 | C1C | C2C | H2C1 | 174.2° | 179.9° |
| H1C1 | C1C | C2C | H2C2 | 64.7° | 60.0° |
| H1C2 | C1C | C2C | C3C | 48.9° | 59.9° |
| H1C2 | C1C | C2C | H2C1 | 76.3° | 60.0° |
| H1C2 | C1C | C2C | H2C2 | 174.2° | 179.9° |
| C3C | C2C | H2C1 | H2C2 | 116.7° | 120.1° |
| C2C | C3C | C4C | H3C1 | 125.3° | 120.0° |
| C2C | C3C | C4C | H3C2 | 125.3° | 120.1° |
| C2C | C3C | H3C1 | H3C2 | 116.0° | 120.0° |
| C2C | C3C | C4C | C5C | 156.6° | 180.0° |
| C2C | C3C | C4C | H4C1 | 31.3° | 60.0° |
| C2C | C3C | C4C | H4C2 | 78.1° | 60.0° |
| H2C1 | C2C | C3C | C4C | 100.3° | 60.1° |
| H2C1 | C2C | C3C | H3C1 | 134.5° | 179.9° |
| H2C1 | C2C | C3C | H3C2 | 25.0° | 60.0° |
| H2C2 | C2C | C3C | C4C | 9.2° | 60.1° |
| H2C2 | C2C | C3C | H3C1 | 116.1° | 59.9° |
| H2C2 | C2C | C3C | H3C2 | 134.4° | 179.9° |
| C4C | C3C | H3C1 | H3C2 | 116.0° | 120.0° |
| C3C | C4C | C5C | H4C1 | 125.3° | 120.0° |
| C3C | C4C | C5C | H4C2 | 125.3° | 120.0° |
| C3C | C4C | H4C1 | H4C2 | 116.3° | 120.0° |
| C3C | C4C | C5C | O1B | 59.7° | 180.0° |
| C3C | C4C | C5C | H5C1 | 65.6° | 60.0° |
| C3C | C4C | C5C | H5C2 | 175.1° | 60.0° |
| H3C1 | C3C | C4C | C5C | 78.2° | 60.0° |
| H3C1 | C3C | C4C | H4C1 | 156.5° | 180.0° |
| H3C1 | C3C | C4C | H4C2 | 47.1° | 60.0° |
| H3C2 | C3C | C4C | C5C | 31.3° | 60.0° |
| H3C2 | C3C | C4C | H4C1 | 94.0° | 60.1° |
| H3C2 | C3C | C4C | H4C2 | 156.6° | 179.9° |
| C5C | C4C | H4C1 | H4C2 | 116.4° | 120.0° |
| C4C | C5C | O1B | H5C1 | 125.2° | 120.0° |
| C4C | C5C | O1B | H5C2 | 125.2° | 120.0° |
| C4C | C5C | H5C1 | H5C2 | 119.1° | 120.0° |
| C4C | C5C | O1B | C1B | 178.8° | 180.0° |
| H4C1 | C4C | C5C | O1B | 175.0° | 60.0° |
| H4C1 | C4C | C5C | H5C1 | 59.7° | 179.9° |
| H4C1 | C4C | C5C | H5C2 | 49.8° | 60.0° |
| H4C2 | C4C | C5C | O1B | 65.6° | 60.0° |
| H4C2 | C4C | C5C | H5C1 | 169.1° | 59.9° |
| H4C2 | C4C | C5C | H5C2 | 59.6° | 180.0° |
| O1B | C5C | H5C1 | H5C2 | 119.1° | 120.0° |
| C5C | O1B | C1B | C2B | 69.2° | 90.0° |
| C5C | O1B | C1B | C6B | 110.9° | 90.3° |
| H5C1 | C5C | O1B | C1B | 55.9° | 60.0° |
| H5C2 | C5C | O1B | C1B | 53.6° | 60.0° |
| O1B | C1B | C2B | C6B | 179.9° | 179.7° |
| O1B | C1B | C2B | CL1 | 0.2° | 0.0° |
| O1B | C1B | C2B | C3B | 177.8° | 180.0° |
| O1B | C1B | C6B | C5B | 177.9° | 179.7° |
| O1B | C1B | C6B | CL2 | 1.1° | 0.3° |
| C1B | C2B | CL1 | C3B | 178.0° | 180.0° |
| C1B | C2B | C3B | C4B | 0.6° | 0.1° |
| C1B | C2B | C3B | H3B | 179.4° | 180.0° |
| C2B | C1B | C6B | C5B | 2.0° | 0.6° |
| C2B | C1B | C6B | CL2 | 178.9° | 180.0° |
| C6B | C1B | C2B | CL1 | 179.9° | 179.7° |
| C6B | C1B | C2B | C3B | 2.1° | 0.3° |
| C1B | C6B | C5B | C4B | 0.3° | 0.6° |
| C1B | C6B | C5B | CL2 | 179.1° | 179.4° |
| C1B | C6B | C5B | H5B | 179.7° | 179.7° |
| CL1 | C2B | C3B | C4B | 178.6° | 180.0° |
| CL1 | C2B | C3B | H3B | 1.4° | 0.0° |
| C2B | C3B | C4B | H3B | 180.0° | 179.9° |
| C2B | C3B | C4B | C5B | 1.1° | 0.1° |
| C2B | C3B | C4B | C2A | 177.4° | 180.0° |
| C3B | C4B | C5B | C2A | 178.5° | 179.9° |
| C3B | C4B | C5B | C6B | 1.3° | 0.4° |
| C3B | C4B | C5B | H5B | 178.8° | 180.0° |
| C3B | C4B | C2A | N3A | 0.9° | 180.0° |
| C3B | C4B | C2A | O1A | 178.8° | 0.2° |
| H3B | C3B | C4B | C5B | 178.9° | 180.0° |
| H3B | C3B | C4B | C2A | 2.6° | 0.1° |
| C4B | C5B | C6B | H5B | 180.0° | 179.7° |
| C4B | C5B | C6B | CL2 | 179.3° | 180.0° |
| C5B | C4B | C2A | N3A | 179.4° | 0.1° |
| C5B | C4B | C2A | O1A | 0.3° | 179.7° |
| C2A | C4B | C5B | C6B | 177.3° | 179.7° |
| C2A | C4B | C5B | H5B | 2.7° | 0.1° |
| C4B | C2A | N3A | O1A | 179.7° | 179.8° |
| C4B | C2A | N3A | C4A | 179.7° | 179.6° |
| C4B | C2A | O1A | C5A | 179.8° | 162.5° |
| H5B | C5B | C6B | CL2 | 0.6° | 0.3° |
| C2A | N3A | C4A | C5A | 0.1° | 15.1° |
| C2A | N3A | C4A | H4A1 | 125.4° | 133.3° |
| C2A | N3A | C4A | H4A2 | 125.1° | 103.1° |
| N3A | C2A | O1A | C5A | 0.0° | 17.7° |
| O1A | C2A | N3A | C4A | 0.1° | 0.6° |
| C2A | O1A | C5A | C4A | 0.1° | 25.2° |
| C2A | O1A | C5A | H5A1 | 125.2° | 92.9° |
| C2A | O1A | C5A | H5A2 | 125.3° | 143.2° |
| N3A | C4A | C5A | H4A1 | 125.2° | 118.2° |
| N3A | C4A | C5A | H4A2 | 125.2° | 118.2° |
| N3A | C4A | H4A1 | H4A2 | 122.1° | 123.6° |
| N3A | C4A | C5A | O1A | 0.1° | 23.7° |
| N3A | C4A | C5A | H5A1 | 125.1° | 94.6° |
| N3A | C4A | C5A | H5A2 | 125.4° | 141.5° |
| C5A | C4A | H4A1 | H4A2 | 122.2° | 123.8° |
| C4A | C5A | O1A | H5A1 | 125.3° | 118.1° |
| C4A | C5A | O1A | H5A2 | 125.2° | 117.9° |
| C4A | C5A | H5A1 | H5A2 | 117.3° | 124.0° |
| H4A1 | C4A | C5A | O1A | 125.4° | 141.9° |
| H4A1 | C4A | C5A | H5A1 | 0.1° | 23.6° |
| H4A1 | C4A | C5A | H5A2 | 109.4° | 100.3° |
| H4A2 | C4A | C5A | O1A | 125.1° | 94.4° |
| H4A2 | C4A | C5A | H5A1 | 109.7° | 147.3° |
| H4A2 | C4A | C5A | H5A2 | 0.2° | 23.4° |
| O1A | C5A | H5A1 | H5A2 | 117.3° | 123.9° |
