W71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N2 | sing | 1.21Å | 1.37Å | Aromatic |
| O1 | C5 | sing | 1.34Å | 1.44Å | Aromatic |
| N2 | C3 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | C31 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.41Å | 1.35Å | Aromatic |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.11Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | doub | 1.35Å | 1.35Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C1C | sing | 1.51Å | 1.53Å | |
| C1C | C2C | sing | 1.53Å | 1.54Å | |
| C1C | H1C1 | sing | 1.09Å | 1.11Å | |
| C1C | H1C2 | sing | 1.09Å | 1.12Å | |
| C2C | C3C | sing | 1.53Å | 1.54Å | |
| C2C | H2C1 | sing | 1.09Å | 1.12Å | |
| C2C | H2C2 | sing | 1.09Å | 1.11Å | |
| C3C | C4C | sing | 1.53Å | 1.52Å | |
| C3C | H3C1 | sing | 1.09Å | 1.11Å | |
| C3C | H3C2 | sing | 1.09Å | 1.12Å | |
| C4C | C5C | sing | 1.53Å | 1.52Å | |
| C4C | H4C1 | sing | 1.09Å | 1.11Å | |
| C4C | H4C2 | sing | 1.09Å | 1.11Å | |
| C5C | C6C | sing | 1.53Å | 1.53Å | |
| C5C | H5C1 | sing | 1.09Å | 1.11Å | |
| C5C | H5C2 | sing | 1.09Å | 1.12Å | |
| C6C | C7C | sing | 1.53Å | 1.54Å | |
| C6C | H6C1 | sing | 1.09Å | 1.11Å | |
| C6C | H6C2 | sing | 1.09Å | 1.12Å | |
| C7C | O1B | sing | 1.43Å | 1.46Å | |
| C7C | H7C1 | sing | 1.09Å | 1.12Å | |
| C7C | H7C2 | sing | 1.09Å | 1.11Å | |
| O1B | C1B | sing | 1.36Å | 1.38Å | |
| C1B | C2B | doub | 1.39Å | 1.41Å | Aromatic |
| C1B | C6B | sing | 1.39Å | 1.43Å | Aromatic |
| C2B | C3B | sing | 1.38Å | 1.40Å | Aromatic |
| C2B | H2B | sing | 1.08Å | 1.10Å | |
| C3B | C4B | doub | 1.40Å | 1.41Å | Aromatic |
| C3B | H3B | sing | 1.08Å | 1.10Å | |
| C4B | C5B | sing | 1.40Å | 1.43Å | Aromatic |
| C4B | C2A | sing | 1.48Å | 1.43Å | |
| C5B | C6B | doub | 1.38Å | 1.42Å | Aromatic |
| C5B | H5B | sing | 1.08Å | 1.10Å | |
| C6B | H6B | sing | 1.08Å | 1.10Å | |
| C2A | N3A | doub | 1.30Å | 1.34Å | |
| C2A | O1A | sing | 1.35Å | 1.42Å | |
| N3A | C4A | sing | 1.48Å | 1.44Å | |
| C4A | C5A | sing | 1.55Å | 1.51Å | |
| C4A | H4A1 | sing | 1.09Å | 1.11Å | |
| C4A | H4A2 | sing | 1.09Å | 1.12Å | |
| C5A | O1A | sing | 1.44Å | 1.48Å | |
| C5A | H5A1 | sing | 1.09Å | 1.12Å | |
| C5A | H5A2 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | O1 | C5 | 105.9° | 111.5° |
| O1 | N2 | C3 | 106.7° | 111.6° |
| O1 | C5 | C4 | 101.8° | 106.4° |
| O1 | C5 | C1C | 132.0° | 126.8° |
| N2 | C3 | C31 | 124.9° | 126.8° |
| N2 | C3 | C4 | 107.6° | 106.4° |
| C31 | C3 | C4 | 127.5° | 126.8° |
| C3 | C31 | H311 | 124.9° | 109.5° |
| C3 | C31 | H312 | 106.8° | 109.5° |
| C3 | C31 | H313 | 106.8° | 109.5° |
| C3 | C4 | C5 | 106.9° | 104.0° |
| C3 | C4 | H4 | 126.5° | 128.0° |
| H311 | C31 | H312 | 106.8° | 109.4° |
| H311 | C31 | H313 | 106.7° | 109.4° |
| H312 | C31 | H313 | 102.8° | 109.4° |
| C5 | C4 | H4 | 126.6° | 128.0° |
| C4 | C5 | C1C | 126.2° | 126.8° |
| C5 | C1C | C2C | 110.5° | 109.5° |
| C5 | C1C | H1C1 | 111.9° | 109.5° |
| C5 | C1C | H1C2 | 111.9° | 109.4° |
| C2C | C1C | H1C1 | 111.8° | 109.5° |
| C2C | C1C | H1C2 | 111.8° | 109.5° |
| C1C | C2C | C3C | 112.2° | 109.5° |
| C1C | C2C | H2C1 | 111.2° | 109.4° |
| C1C | C2C | H2C2 | 111.2° | 109.5° |
| H1C1 | C1C | H1C2 | 98.6° | 109.4° |
| C3C | C2C | H2C1 | 111.2° | 109.5° |
| C3C | C2C | H2C2 | 111.2° | 109.5° |
| C2C | C3C | C4C | 109.3° | 109.5° |
| C2C | C3C | H3C1 | 112.3° | 109.4° |
| C2C | C3C | H3C2 | 112.3° | 109.6° |
| H2C1 | C2C | H2C2 | 99.1° | 109.5° |
| C4C | C3C | H3C1 | 112.3° | 109.4° |
| C4C | C3C | H3C2 | 112.2° | 109.4° |
| C3C | C4C | C5C | 110.5° | 109.5° |
| C3C | C4C | H4C1 | 111.9° | 109.5° |
| C3C | C4C | H4C2 | 111.9° | 109.4° |
| H3C1 | C3C | H3C2 | 98.1° | 109.5° |
| C5C | C4C | H4C1 | 111.8° | 109.5° |
| C5C | C4C | H4C2 | 111.8° | 109.5° |
| C4C | C5C | C6C | 111.4° | 109.5° |
| C4C | C5C | H5C1 | 111.5° | 109.5° |
| C4C | C5C | H5C2 | 111.5° | 109.5° |
| H4C1 | C4C | H4C2 | 98.5° | 109.4° |
| C6C | C5C | H5C1 | 111.5° | 109.5° |
| C6C | C5C | H5C2 | 111.5° | 109.5° |
| C5C | C6C | C7C | 112.0° | 109.4° |
| C5C | C6C | H6C1 | 111.3° | 109.5° |
| C5C | C6C | H6C2 | 111.3° | 109.5° |
| H5C1 | C5C | H5C2 | 98.9° | 109.5° |
| C7C | C6C | H6C1 | 111.3° | 109.5° |
| C7C | C6C | H6C2 | 111.2° | 109.5° |
| C6C | C7C | O1B | 112.1° | 109.5° |
| C6C | C7C | H7C1 | 111.2° | 109.5° |
| C6C | C7C | H7C2 | 111.3° | 109.5° |
| H6C1 | C6C | H6C2 | 99.1° | 109.5° |
| O1B | C7C | H7C1 | 111.2° | 109.4° |
| O1B | C7C | H7C2 | 111.2° | 109.4° |
| C7C | O1B | C1B | 117.8° | 106.9° |
| H7C1 | C7C | H7C2 | 99.1° | 109.5° |
| O1B | C1B | C2B | 118.9° | 120.0° |
| O1B | C1B | C6B | 122.1° | 119.9° |
| C2B | C1B | C6B | 119.0° | 120.1° |
| C1B | C2B | C3B | 120.6° | 120.1° |
| C1B | C2B | H2B | 120.2° | 119.9° |
| C1B | C6B | C5B | 119.4° | 120.1° |
| C1B | C6B | H6B | 120.7° | 119.9° |
| C3B | C2B | H2B | 119.3° | 120.0° |
| C2B | C3B | C4B | 120.6° | 119.9° |
| C2B | C3B | H3B | 119.2° | 120.0° |
| C4B | C3B | H3B | 120.2° | 120.0° |
| C3B | C4B | C5B | 117.8° | 119.8° |
| C3B | C4B | C2A | 119.1° | 120.0° |
| C5B | C4B | C2A | 123.1° | 120.1° |
| C4B | C5B | C6B | 119.7° | 119.9° |
| C4B | C5B | H5B | 120.6° | 120.0° |
| C4B | C2A | N3A | 122.9° | 123.0° |
| C4B | C2A | O1A | 128.9° | 123.2° |
| C6B | C5B | H5B | 119.7° | 120.0° |
| C5B | C6B | H6B | 119.9° | 120.0° |
| N3A | C2A | O1A | 108.2° | 113.8° |
| C2A | N3A | C4A | 112.2° | 108.4° |
| C2A | O1A | C5A | 105.8° | 107.7° |
| N3A | C4A | C5A | 99.7° | 102.0° |
| N3A | C4A | H4A1 | 115.9° | 110.9° |
| N3A | C4A | H4A2 | 115.9° | 110.9° |
| C5A | C4A | H4A1 | 116.0° | 111.0° |
| C5A | C4A | H4A2 | 116.0° | 110.9° |
| C4A | C5A | O1A | 104.4° | 101.3° |
| C4A | C5A | H5A1 | 114.1° | 111.0° |
| C4A | C5A | H5A2 | 114.1° | 111.1° |
| H4A1 | C4A | H4A2 | 94.5° | 110.8° |
| O1A | C5A | H5A1 | 114.1° | 111.2° |
| O1A | C5A | H5A2 | 114.1° | 111.0° |
| H5A1 | C5A | H5A2 | 96.3° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N2 | C3 | C31 | 168.1° | 179.8° |
| O1 | N2 | C3 | C4 | 11.3° | 0.6° |
| N2 | O1 | C5 | C4 | 26.3° | 0.3° |
| N2 | O1 | C5 | C1C | 150.6° | 179.6° |
| C5 | O1 | N2 | C3 | 9.4° | 0.6° |
| O1 | C5 | C4 | C3 | 33.5° | 0.1° |
| O1 | C5 | C4 | C1C | 177.1° | 179.9° |
| O1 | C5 | C4 | H4 | 146.5° | 179.9° |
| O1 | C5 | C1C | C2C | 89.6° | 90.0° |
| O1 | C5 | C1C | H1C1 | 35.7° | 30.1° |
| O1 | C5 | C1C | H1C2 | 145.2° | 150.0° |
| N2 | C3 | C31 | C4 | 179.2° | 179.5° |
| N2 | C3 | C31 | H311 | 179.9° | 90.4° |
| N2 | C3 | C31 | H312 | 54.7° | 29.6° |
| N2 | C3 | C31 | H313 | 54.7° | 149.6° |
| N2 | C3 | C4 | C5 | 29.3° | 0.4° |
| N2 | C3 | C4 | H4 | 150.7° | 179.8° |
| C3 | C31 | H311 | H312 | 125.4° | 120.0° |
| C3 | C31 | H311 | H313 | 125.2° | 120.1° |
| C3 | C31 | H312 | H313 | 112.2° | 120.0° |
| C31 | C3 | C4 | C5 | 150.0° | 180.0° |
| C31 | C3 | C4 | H4 | 30.0° | 0.2° |
| C4 | C3 | C31 | H311 | 0.7° | 90.1° |
| C4 | C3 | C31 | H312 | 126.1° | 149.9° |
| C4 | C3 | C31 | H313 | 124.5° | 29.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C1C | 143.6° | 180.0° |
| H311 | C31 | H312 | H313 | 112.1° | 119.9° |
| C4 | C5 | C1C | C2C | 86.7° | 90.0° |
| C4 | C5 | C1C | H1C1 | 148.1° | 150.0° |
| C4 | C5 | C1C | H1C2 | 38.6° | 30.1° |
| H4 | C4 | C5 | C1C | 36.4° | 0.2° |
| C5 | C1C | C2C | H1C1 | 125.3° | 120.0° |
| C5 | C1C | C2C | H1C2 | 125.3° | 120.0° |
| C5 | C1C | H1C1 | H1C2 | 117.8° | 119.9° |
| C5 | C1C | C2C | C3C | 119.5° | 180.0° |
| C5 | C1C | C2C | H2C1 | 5.7° | 60.0° |
| C5 | C1C | C2C | H2C2 | 115.2° | 60.0° |
| C2C | C1C | H1C1 | H1C2 | 117.7° | 120.0° |
| C1C | C2C | C3C | H2C1 | 125.3° | 120.0° |
| C1C | C2C | C3C | H2C2 | 125.3° | 120.0° |
| C1C | C2C | H2C1 | H2C2 | 117.1° | 120.0° |
| C1C | C2C | C3C | C4C | 168.4° | 180.0° |
| C1C | C2C | C3C | H3C1 | 66.3° | 60.1° |
| C1C | C2C | C3C | H3C2 | 43.2° | 60.0° |
| H1C1 | C1C | C2C | C3C | 115.2° | 60.0° |
| H1C1 | C1C | C2C | H2C1 | 119.6° | 180.0° |
| H1C1 | C1C | C2C | H2C2 | 10.1° | 60.0° |
| H1C2 | C1C | C2C | C3C | 5.8° | 59.9° |
| H1C2 | C1C | C2C | H2C1 | 131.0° | 60.0° |
| H1C2 | C1C | C2C | H2C2 | 119.5° | 180.0° |
| C3C | C2C | H2C1 | H2C2 | 117.1° | 120.0° |
| C2C | C3C | C4C | H3C1 | 125.3° | 119.9° |
| C2C | C3C | C4C | H3C2 | 125.3° | 120.1° |
| C2C | C3C | H3C1 | H3C2 | 118.3° | 120.1° |
| C2C | C3C | C4C | C5C | 147.8° | 180.0° |
| C2C | C3C | C4C | H4C1 | 86.9° | 60.0° |
| C2C | C3C | C4C | H4C2 | 22.5° | 60.0° |
| H2C1 | C2C | C3C | C4C | 43.2° | 60.0° |
| H2C1 | C2C | C3C | H3C1 | 168.4° | 180.0° |
| H2C1 | C2C | C3C | H3C2 | 82.1° | 60.0° |
| H2C2 | C2C | C3C | C4C | 66.3° | 60.0° |
| H2C2 | C2C | C3C | H3C1 | 59.0° | 59.9° |
| H2C2 | C2C | C3C | H3C2 | 168.5° | 180.0° |
| C4C | C3C | H3C1 | H3C2 | 118.1° | 119.9° |
| C3C | C4C | C5C | H4C1 | 125.3° | 120.1° |
| C3C | C4C | C5C | H4C2 | 125.3° | 120.0° |
| C3C | C4C | H4C1 | H4C2 | 117.8° | 119.9° |
| C3C | C4C | C5C | C6C | 150.5° | 180.0° |
| C3C | C4C | C5C | H5C1 | 25.2° | 60.0° |
| C3C | C4C | C5C | H5C2 | 84.2° | 60.0° |
| H3C1 | C3C | C4C | C5C | 22.5° | 60.0° |
| H3C1 | C3C | C4C | H4C1 | 147.8° | 179.9° |
| H3C1 | C3C | C4C | H4C2 | 102.8° | 60.0° |
| H3C2 | C3C | C4C | C5C | 86.9° | 59.9° |
| H3C2 | C3C | C4C | H4C1 | 38.4° | 60.1° |
| H3C2 | C3C | C4C | H4C2 | 147.8° | 179.9° |
| C5C | C4C | H4C1 | H4C2 | 117.7° | 120.0° |
| C4C | C5C | C6C | H5C1 | 125.3° | 120.0° |
| C4C | C5C | C6C | H5C2 | 125.3° | 120.0° |
| C4C | C5C | H5C1 | H5C2 | 117.4° | 120.0° |
| C4C | C5C | C6C | C7C | 36.5° | 180.0° |
| C4C | C5C | C6C | H6C1 | 88.8° | 60.0° |
| C4C | C5C | C6C | H6C2 | 161.7° | 60.0° |
| H4C1 | C4C | C5C | C6C | 84.2° | 59.9° |
| H4C1 | C4C | C5C | H5C1 | 150.5° | 179.9° |
| H4C1 | C4C | C5C | H5C2 | 41.1° | 60.1° |
| H4C2 | C4C | C5C | C6C | 25.2° | 60.0° |
| H4C2 | C4C | C5C | H5C1 | 100.1° | 60.0° |
| H4C2 | C4C | C5C | H5C2 | 150.4° | 179.9° |
| C6C | C5C | H5C1 | H5C2 | 117.3° | 120.0° |
| C5C | C6C | C7C | H6C1 | 125.3° | 120.0° |
| C5C | C6C | C7C | H6C2 | 125.3° | 120.0° |
| C5C | C6C | H6C1 | H6C2 | 117.2° | 120.0° |
| C5C | C6C | C7C | O1B | 171.0° | 180.0° |
| C5C | C6C | C7C | H7C1 | 63.8° | 60.1° |
| C5C | C6C | C7C | H7C2 | 45.7° | 60.0° |
| H5C1 | C5C | C6C | C7C | 161.8° | 60.0° |
| H5C1 | C5C | C6C | H6C1 | 36.5° | 180.0° |
| H5C1 | C5C | C6C | H6C2 | 73.0° | 60.0° |
| H5C2 | C5C | C6C | C7C | 88.8° | 60.0° |
| H5C2 | C5C | C6C | H6C1 | 145.9° | 60.0° |
| H5C2 | C5C | C6C | H6C2 | 36.4° | 179.9° |
| C7C | C6C | H6C1 | H6C2 | 117.1° | 120.0° |
| C6C | C7C | O1B | H7C1 | 125.2° | 120.0° |
| C6C | C7C | O1B | H7C2 | 125.3° | 120.0° |
| C6C | C7C | H7C1 | H7C2 | 117.2° | 120.1° |
| C6C | C7C | O1B | C1B | 75.4° | 180.0° |
| H6C1 | C6C | C7C | O1B | 45.7° | 60.0° |
| H6C1 | C6C | C7C | H7C1 | 170.9° | 179.9° |
| H6C1 | C6C | C7C | H7C2 | 79.6° | 60.0° |
| H6C2 | C6C | C7C | O1B | 63.8° | 60.0° |
| H6C2 | C6C | C7C | H7C1 | 61.5° | 59.9° |
| H6C2 | C6C | C7C | H7C2 | 171.0° | 180.0° |
| O1B | C7C | H7C1 | H7C2 | 117.1° | 119.9° |
| C7C | O1B | C1B | C2B | 62.8° | 180.0° |
| C7C | O1B | C1B | C6B | 117.7° | 0.4° |
| H7C1 | C7C | O1B | C1B | 159.3° | 60.1° |
| H7C2 | C7C | O1B | C1B | 49.9° | 59.9° |
| O1B | C1B | C2B | C6B | 179.5° | 179.6° |
| O1B | C1B | C2B | C3B | 172.3° | 180.0° |
| O1B | C1B | C2B | H2B | 7.7° | 0.1° |
| O1B | C1B | C6B | C5B | 175.1° | 179.8° |
| O1B | C1B | C6B | H6B | 4.9° | 0.3° |
| C1B | C2B | C3B | H2B | 180.0° | 179.9° |
| C1B | C2B | C3B | C4B | 2.9° | 0.1° |
| C1B | C2B | C3B | H3B | 177.1° | 179.9° |
| C2B | C1B | C6B | C5B | 5.4° | 0.6° |
| C2B | C1B | C6B | H6B | 174.6° | 179.9° |
| C6B | C1B | C2B | C3B | 8.2° | 0.4° |
| C6B | C1B | C2B | H2B | 171.8° | 179.7° |
| C1B | C6B | C5B | C4B | 8.2° | 0.5° |
| C1B | C6B | C5B | H6B | 180.0° | 179.5° |
| C1B | C6B | C5B | H5B | 171.8° | 179.7° |
| C2B | C3B | C4B | H3B | 180.0° | 180.0° |
| C2B | C3B | C4B | C5B | 16.4° | 0.0° |
| C2B | C3B | C4B | C2A | 163.7° | 180.0° |
| H2B | C2B | C3B | C4B | 177.1° | 180.0° |
| H2B | C2B | C3B | H3B | 3.0° | 0.0° |
| C3B | C4B | C5B | C2A | 179.9° | 179.9° |
| C3B | C4B | C5B | C6B | 19.0° | 0.3° |
| C3B | C4B | C5B | H5B | 161.0° | 180.0° |
| C3B | C4B | C2A | N3A | 4.5° | 179.9° |
| C3B | C4B | C2A | O1A | 175.6° | 0.3° |
| H3B | C3B | C4B | C5B | 163.6° | 180.0° |
| H3B | C3B | C4B | C2A | 16.3° | 0.0° |
| C4B | C5B | C6B | H5B | 180.0° | 179.8° |
| C4B | C5B | C6B | H6B | 171.7° | 180.0° |
| C5B | C4B | C2A | N3A | 175.4° | 0.0° |
| C5B | C4B | C2A | O1A | 4.5° | 179.7° |
| C2A | C4B | C5B | C6B | 161.2° | 179.8° |
| C2A | C4B | C5B | H5B | 18.9° | 0.0° |
| C4B | C2A | N3A | O1A | 179.9° | 179.7° |
| C4B | C2A | N3A | C4A | 166.4° | 179.6° |
| C4B | C2A | O1A | C5A | 172.6° | 162.6° |
| H5B | C5B | C6B | H6B | 8.3° | 0.2° |
| C2A | N3A | C4A | C5A | 27.5° | 15.0° |
| C2A | N3A | C4A | H4A1 | 152.8° | 133.3° |
| C2A | N3A | C4A | H4A2 | 97.7° | 103.1° |
| N3A | C2A | O1A | C5A | 7.5° | 17.6° |
| O1A | C2A | N3A | C4A | 13.5° | 0.7° |
| C2A | O1A | C5A | C4A | 24.1° | 25.2° |
| C2A | O1A | C5A | H5A1 | 101.1° | 92.9° |
| C2A | O1A | C5A | H5A2 | 149.4° | 143.2° |
| N3A | C4A | C5A | H4A1 | 125.2° | 118.2° |
| N3A | C4A | C5A | H4A2 | 125.2° | 118.1° |
| N3A | C4A | H4A1 | H4A2 | 121.7° | 123.7° |
| N3A | C4A | C5A | O1A | 30.1° | 23.6° |
| N3A | C4A | C5A | H5A1 | 95.2° | 94.5° |
| N3A | C4A | C5A | H5A2 | 155.4° | 141.6° |
| C5A | C4A | H4A1 | H4A2 | 121.8° | 123.6° |
| C4A | C5A | O1A | H5A1 | 125.2° | 118.0° |
| C4A | C5A | O1A | H5A2 | 125.3° | 118.1° |
| C4A | C5A | H5A1 | H5A2 | 120.0° | 124.0° |
| H4A1 | C4A | C5A | O1A | 155.3° | 141.8° |
| H4A1 | C4A | C5A | H5A1 | 30.0° | 23.7° |
| H4A1 | C4A | C5A | H5A2 | 79.4° | 100.2° |
| H4A2 | C4A | C5A | O1A | 95.2° | 94.5° |
| H4A2 | C4A | C5A | H5A1 | 139.6° | 147.3° |
| H4A2 | C4A | C5A | H5A2 | 30.1° | 23.4° |
| O1A | C5A | H5A1 | H5A2 | 120.0° | 124.0° |
