W81
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O01 | C02 | doub | 1.23Å | 1.25Å | |
| C02 | O03 | sing | 1.22Å | 1.28Å | |
| C02 | C04 | sing | 1.41Å | 1.51Å | |
| C04 | C05 | doub | 1.36Å | 1.53Å | |
| C04 | C12 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | sing | 1.46Å | 1.55Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C07 | doub | 1.33Å | 1.53Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | C08 | sing | 1.51Å | 1.51Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C08 | O09 | sing | 1.43Å | 1.41Å | |
| C08 | C12 | sing | 1.52Å | 1.57Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| N13 | HN1A | sing | 1.01Å | 1.00Å | |
| N13 | HN1B | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C10 | C11 | 108.8° | 109.5° |
| O09 | C10 | H10 | 109.7° | 109.5° |
| O09 | C10 | H10A | 109.6° | 109.4° |
| C10 | O09 | C08 | 112.2° | 114.0° |
| C11 | C10 | H10 | 109.6° | 109.5° |
| C11 | C10 | H10A | 109.6° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| O01 | C02 | O03 | 123.0° | 120.1° |
| O01 | C02 | C04 | 113.8° | 119.9° |
| O03 | C02 | C04 | 123.1° | 120.0° |
| C02 | C04 | C05 | 115.0° | 120.1° |
| C02 | C04 | C12 | 123.3° | 120.0° |
| C05 | C04 | C12 | 121.4° | 119.9° |
| C04 | C05 | C06 | 117.4° | 119.6° |
| C04 | C05 | H05 | 121.3° | 120.2° |
| C04 | C12 | C08 | 112.5° | 110.1° |
| C04 | C12 | N13 | 111.1° | 109.4° |
| C04 | C12 | H12 | 108.5° | 109.4° |
| C06 | C05 | H05 | 121.3° | 120.3° |
| C05 | C06 | C07 | 117.9° | 119.8° |
| C05 | C06 | H06 | 121.0° | 120.1° |
| C07 | C06 | H06 | 121.1° | 120.1° |
| C06 | C07 | C08 | 119.0° | 120.4° |
| C06 | C07 | H07 | 120.5° | 119.8° |
| C08 | C07 | H07 | 120.5° | 119.8° |
| C07 | C08 | O09 | 109.1° | 109.4° |
| C07 | C08 | C12 | 113.0° | 110.2° |
| C07 | C08 | H08 | 108.6° | 109.4° |
| O09 | C08 | C12 | 108.3° | 109.2° |
| O09 | C08 | H08 | 110.0° | 109.4° |
| C12 | C08 | H08 | 107.8° | 109.3° |
| C08 | C12 | N13 | 107.6° | 109.2° |
| C08 | C12 | H12 | 107.9° | 109.5° |
| H11 | C11 | H11A | 109.4° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| N13 | C12 | H12 | 109.2° | 109.3° |
| C12 | N13 | HN13 | 109.5° | 109.5° |
| C12 | N13 | HN1A | 109.4° | 109.5° |
| C12 | N13 | HN1B | 109.5° | 109.5° |
| HN13 | N13 | HN1A | 109.5° | 109.5° |
| HN13 | N13 | HN1B | 109.4° | 109.4° |
| HN1A | N13 | HN1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C10 | C11 | H10 | 119.9° | 120.0° |
| O09 | C10 | C11 | H10A | 119.9° | 120.0° |
| O09 | C10 | H10 | H10A | 120.3° | 120.0° |
| C10 | O09 | C08 | C07 | 80.4° | 90.0° |
| C10 | O09 | C08 | C12 | 156.2° | 149.4° |
| C10 | O09 | C08 | H08 | 38.6° | 29.7° |
| O09 | C10 | C11 | H11 | 180.0° | 60.0° |
| O09 | C10 | C11 | H11A | 60.0° | 60.0° |
| O09 | C10 | C11 | H11B | 60.0° | 180.0° |
| C11 | C10 | H10 | H10A | 120.3° | 120.0° |
| C11 | C10 | O09 | C08 | 166.3° | 180.0° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.0° |
| H10 | C10 | O09 | C08 | 73.9° | 60.0° |
| H10 | C10 | C11 | H11 | 60.1° | 180.0° |
| H10 | C10 | C11 | H11A | 179.9° | 60.0° |
| H10 | C10 | C11 | H11B | 59.9° | 60.0° |
| H10A | C10 | O09 | C08 | 46.4° | 60.0° |
| H10A | C10 | C11 | H11 | 60.1° | 60.0° |
| H10A | C10 | C11 | H11A | 59.9° | 180.0° |
| H10A | C10 | C11 | H11B | 179.9° | 60.0° |
| O01 | C02 | O03 | C04 | 179.8° | 180.0° |
| O01 | C02 | C04 | C05 | 4.3° | 0.0° |
| O01 | C02 | C04 | C12 | 178.6° | 179.7° |
| O03 | C02 | C04 | C05 | 175.9° | 180.0° |
| O03 | C02 | C04 | C12 | 1.6° | 0.3° |
| C02 | C04 | C05 | C12 | 174.4° | 179.7° |
| C02 | C04 | C05 | C06 | 171.4° | 179.8° |
| C02 | C04 | C05 | H05 | 8.6° | 0.2° |
| C02 | C04 | C12 | C08 | 158.0° | 145.3° |
| C02 | C04 | C12 | N13 | 37.3° | 94.7° |
| C02 | C04 | C12 | H12 | 82.7° | 25.0° |
| C04 | C05 | C06 | H05 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 12.9° | 19.2° |
| C04 | C05 | C06 | H06 | 167.1° | 160.8° |
| C05 | C04 | C12 | C08 | 28.1° | 34.4° |
| C05 | C04 | C12 | N13 | 148.8° | 85.5° |
| C05 | C04 | C12 | H12 | 91.2° | 154.7° |
| C12 | C04 | C05 | C06 | 2.9° | 0.1° |
| C12 | C04 | C05 | H05 | 177.1° | 179.9° |
| C04 | C12 | C08 | C07 | 49.7° | 49.6° |
| C04 | C12 | C08 | O09 | 170.7° | 70.5° |
| C04 | C12 | C08 | N13 | 122.7° | 120.1° |
| C04 | C12 | C08 | H12 | 119.6° | 120.3° |
| C04 | C12 | C08 | H08 | 70.3° | 169.9° |
| C04 | C12 | N13 | H12 | 119.6° | 119.8° |
| C04 | C12 | N13 | HN13 | 180.0° | 60.0° |
| C04 | C12 | N13 | HN1A | 60.0° | 180.0° |
| C04 | C12 | N13 | HN1B | 60.0° | 60.0° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 10.2° | 0.2° |
| C05 | C06 | C07 | H07 | 169.8° | 179.8° |
| H05 | C05 | C06 | C07 | 167.1° | 160.8° |
| H05 | C05 | C06 | H06 | 12.9° | 19.3° |
| C06 | C07 | C08 | H07 | 180.0° | 180.0° |
| C06 | C07 | C08 | O09 | 162.4° | 85.1° |
| C06 | C07 | C08 | C12 | 41.8° | 35.0° |
| C06 | C07 | C08 | H08 | 77.8° | 155.2° |
| H06 | C06 | C07 | C08 | 169.8° | 179.9° |
| H06 | C06 | C07 | H07 | 10.2° | 0.2° |
| C07 | C08 | O09 | C12 | 123.4° | 120.6° |
| C07 | C08 | O09 | H08 | 119.0° | 119.8° |
| C07 | C08 | C12 | H08 | 120.0° | 120.3° |
| C07 | C08 | C12 | N13 | 172.3° | 70.5° |
| C07 | C08 | C12 | H12 | 70.0° | 169.9° |
| H07 | C07 | C08 | O09 | 17.6° | 95.0° |
| H07 | C07 | C08 | C12 | 138.2° | 145.0° |
| H07 | C07 | C08 | H08 | 102.2° | 24.8° |
| O09 | C08 | C12 | H08 | 118.9° | 119.6° |
| O09 | C08 | C12 | N13 | 66.6° | 169.4° |
| O09 | C08 | C12 | H12 | 51.1° | 49.8° |
| C08 | C12 | N13 | H12 | 116.8° | 119.7° |
| C08 | C12 | N13 | HN13 | 56.5° | 60.5° |
| C08 | C12 | N13 | HN1A | 176.5° | 59.5° |
| C08 | C12 | N13 | HN1B | 63.5° | 179.5° |
| H08 | C08 | C12 | N13 | 52.3° | 49.8° |
| H08 | C08 | C12 | H12 | 170.0° | 69.9° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| C12 | N13 | HN13 | HN1A | 120.0° | 120.0° |
| C12 | N13 | HN13 | HN1B | 120.0° | 120.0° |
| C12 | N13 | HN1A | HN1B | 120.0° | 120.0° |
| H12 | C12 | N13 | HN13 | 60.4° | 179.8° |
| H12 | C12 | N13 | HN1A | 59.6° | 60.2° |
| H12 | C12 | N13 | HN1B | 179.6° | 59.8° |
| HN13 | N13 | HN1A | HN1B | 120.0° | 119.9° |
