W9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | C5 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C6 | sing | 1.51Å | 1.51Å | |
| O | C6 | doub | 1.21Å | 1.19Å | |
| C6 | N | sing | 1.35Å | 1.38Å | |
| N | C7 | sing | 1.47Å | 1.47Å | |
| N | C11 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C9 | N1 | sing | 1.47Å | 1.28Å | |
| N1 | O1 | sing | 1.46Å | 1.32Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C10 | H21 | sing | 1.09Å | 1.10Å | |
| C10 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 109.4° | 109.5° |
| C | C1 | C2 | 110.3° | 109.5° |
| C | C1 | H8 | 109.3° | 109.5° |
| C | C1 | H9 | 109.3° | 109.4° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C | C5 | C4 | 109.1° | 109.5° |
| C | C5 | H10 | 109.6° | 109.5° |
| C | C5 | H11 | 109.5° | 109.5° |
| C5 | C | H17 | 109.5° | 109.5° |
| C5 | C | H18 | 109.5° | 109.4° |
| C1 | C2 | C3 | 109.4° | 109.4° |
| C2 | C1 | H8 | 109.3° | 109.5° |
| C2 | C1 | H9 | 109.3° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.4° |
| C5 | C4 | C3 | 109.7° | 109.4° |
| C4 | C5 | H10 | 109.6° | 109.5° |
| C4 | C5 | H11 | 109.6° | 109.4° |
| C5 | C4 | H12 | 109.4° | 109.4° |
| C5 | C4 | H13 | 109.4° | 109.4° |
| C2 | C3 | C4 | 109.5° | 109.5° |
| C2 | C3 | C6 | 107.6° | 109.5° |
| C2 | C3 | H14 | 110.7° | 109.5° |
| C3 | C2 | H15 | 109.5° | 109.5° |
| C3 | C2 | H16 | 109.5° | 109.5° |
| C4 | C3 | C6 | 107.3° | 109.5° |
| C3 | C4 | H12 | 109.4° | 109.5° |
| C3 | C4 | H13 | 109.4° | 109.5° |
| C4 | C3 | H14 | 110.7° | 109.5° |
| C3 | C6 | O | 121.1° | 120.0° |
| C3 | C6 | N | 121.5° | 120.0° |
| C6 | C3 | H14 | 110.9° | 109.5° |
| O | C6 | N | 117.4° | 120.0° |
| C6 | N | C7 | 119.1° | 120.6° |
| C6 | N | C11 | 118.2° | 120.6° |
| C7 | N | C11 | 113.9° | 118.7° |
| N | C7 | C8 | 110.8° | 108.7° |
| N | C7 | H2 | 109.1° | 109.6° |
| N | C7 | H3 | 109.1° | 109.7° |
| N | C11 | C10 | 110.6° | 108.8° |
| N | C11 | H19 | 109.2° | 109.6° |
| N | C11 | H20 | 109.2° | 109.5° |
| C7 | C8 | C9 | 107.9° | 109.3° |
| C8 | C7 | H2 | 109.1° | 109.6° |
| C8 | C7 | H3 | 109.1° | 109.6° |
| C7 | C8 | H4 | 109.9° | 109.4° |
| C7 | C8 | H5 | 109.9° | 109.5° |
| C11 | C10 | C9 | 107.7° | 109.3° |
| C10 | C11 | H19 | 109.2° | 109.6° |
| C10 | C11 | H20 | 109.2° | 109.6° |
| C11 | C10 | H21 | 109.9° | 109.5° |
| C11 | C10 | H22 | 109.9° | 109.5° |
| C10 | C9 | C8 | 116.3° | 109.6° |
| C10 | C9 | N1 | 128.1° | 109.4° |
| C10 | C9 | H6 | 90.1° | 109.4° |
| C9 | C10 | H21 | 109.9° | 109.5° |
| C9 | C10 | H22 | 109.9° | 109.5° |
| C8 | C9 | N1 | 115.6° | 109.5° |
| C9 | C8 | H4 | 109.9° | 109.5° |
| C9 | C8 | H5 | 109.8° | 109.5° |
| C8 | C9 | H6 | 90.1° | 109.5° |
| C9 | N1 | O1 | 114.7° | 111.0° |
| C9 | N1 | H1 | 108.1° | 111.1° |
| N1 | C9 | H6 | 90.2° | 109.4° |
| O1 | N1 | H1 | 108.1° | 111.0° |
| N1 | O1 | H7 | 109.5° | 114.0° |
| H2 | C7 | H3 | 109.5° | 109.6° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.4° |
| H10 | C5 | H11 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.4° | 109.5° |
| H15 | C2 | H16 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | C11 | H20 | 109.5° | 109.7° |
| H21 | C10 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H17 | 120.0° | 120.0° |
| C1 | C | C5 | H18 | 120.0° | 120.0° |
| C | C1 | C2 | H8 | 120.2° | 120.1° |
| C | C1 | C2 | H9 | 120.1° | 119.9° |
| C1 | C | C5 | C4 | 60.4° | 60.0° |
| C | C1 | C2 | C3 | 58.8° | 60.0° |
| C | C1 | H8 | H9 | 119.6° | 119.9° |
| C1 | C | C5 | H10 | 59.6° | 180.0° |
| C1 | C | C5 | H11 | 179.7° | 60.0° |
| C | C1 | C2 | H15 | 61.2° | 59.9° |
| C | C1 | C2 | H16 | 178.8° | 180.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C5 | C | C1 | C2 | 59.8° | 60.0° |
| C | C5 | C4 | H10 | 120.0° | 120.1° |
| C | C5 | C4 | H11 | 119.9° | 120.0° |
| C | C5 | C4 | C3 | 60.9° | 60.0° |
| C5 | C | C1 | H8 | 180.0° | 60.1° |
| C5 | C | C1 | H9 | 60.3° | 180.0° |
| C | C5 | H10 | H11 | 120.1° | 120.0° |
| C | C5 | C4 | H12 | 179.1° | 180.0° |
| C | C5 | C4 | H13 | 59.2° | 60.0° |
| C5 | C | H17 | H18 | 120.1° | 120.0° |
| C1 | C2 | C3 | H15 | 120.0° | 120.0° |
| C1 | C2 | C3 | H16 | 120.0° | 119.9° |
| C1 | C2 | C3 | C4 | 58.6° | 60.1° |
| C1 | C2 | C3 | C6 | 175.0° | 180.0° |
| C2 | C1 | H8 | H9 | 119.6° | 120.0° |
| C1 | C2 | C3 | H14 | 63.7° | 60.0° |
| C1 | C2 | H15 | H16 | 120.0° | 120.0° |
| C2 | C1 | C | H17 | 179.8° | 179.9° |
| C2 | C1 | C | H18 | 60.2° | 59.9° |
| C5 | C4 | C3 | C2 | 60.1° | 60.0° |
| C5 | C4 | C3 | H12 | 120.0° | 120.0° |
| C5 | C4 | C3 | H13 | 120.0° | 120.0° |
| C5 | C4 | C3 | C6 | 176.6° | 180.0° |
| C4 | C5 | H10 | H11 | 120.2° | 119.9° |
| C5 | C4 | H12 | H13 | 119.9° | 119.9° |
| C5 | C4 | C3 | H14 | 62.3° | 60.0° |
| C4 | C5 | C | H17 | 179.6° | 180.0° |
| C4 | C5 | C | H18 | 59.6° | 60.0° |
| C2 | C3 | C4 | C6 | 116.5° | 120.0° |
| C2 | C3 | C4 | H14 | 122.3° | 120.0° |
| C2 | C3 | C6 | H14 | 121.2° | 120.0° |
| C2 | C3 | C6 | O | 18.1° | 85.3° |
| C2 | C3 | C6 | N | 161.6° | 94.7° |
| C3 | C2 | C1 | H8 | 179.0° | 60.0° |
| C3 | C2 | C1 | H9 | 61.3° | 180.0° |
| C2 | C3 | C4 | H12 | 179.9° | 180.0° |
| C2 | C3 | C4 | H13 | 60.0° | 59.9° |
| C3 | C2 | H15 | H16 | 120.0° | 120.1° |
| C4 | C3 | C6 | H14 | 121.0° | 120.0° |
| C4 | C3 | C6 | O | 99.6° | 34.7° |
| C4 | C3 | C6 | N | 80.7° | 145.3° |
| C3 | C4 | C5 | H10 | 59.1° | 179.9° |
| C3 | C4 | C5 | H11 | 179.2° | 60.0° |
| C3 | C4 | H12 | H13 | 119.9° | 120.1° |
| C4 | C3 | C2 | H15 | 61.4° | 59.9° |
| C4 | C3 | C2 | H16 | 178.6° | 180.0° |
| C3 | C6 | O | N | 179.7° | 179.9° |
| C3 | C6 | N | C7 | 40.4° | 174.6° |
| C3 | C6 | N | C11 | 174.0° | 5.4° |
| C6 | C3 | C4 | H12 | 63.4° | 60.0° |
| C6 | C3 | C4 | H13 | 56.5° | 60.0° |
| C6 | C3 | C2 | H15 | 55.0° | 60.1° |
| C6 | C3 | C2 | H16 | 65.0° | 60.0° |
| O | C6 | N | C7 | 139.3° | 5.5° |
| O | C6 | N | C11 | 6.2° | 174.5° |
| O | C6 | C3 | H14 | 139.4° | 154.7° |
| C6 | N | C7 | C11 | 146.9° | 180.0° |
| C6 | N | C7 | C8 | 160.8° | 126.4° |
| C6 | N | C11 | C10 | 149.5° | 126.4° |
| C6 | N | C7 | H2 | 40.6° | 6.7° |
| C6 | N | C7 | H3 | 79.0° | 113.7° |
| N | C6 | C3 | H14 | 40.3° | 25.3° |
| C6 | N | C11 | H19 | 29.3° | 6.6° |
| C6 | N | C11 | H20 | 90.4° | 113.8° |
| N | C7 | C8 | H2 | 120.2° | 119.8° |
| N | C7 | C8 | H3 | 120.2° | 119.9° |
| C7 | N | C11 | C10 | 63.3° | 53.6° |
| N | C7 | C8 | C9 | 44.4° | 54.6° |
| N | C7 | H2 | H3 | 119.4° | 120.4° |
| N | C7 | C8 | H4 | 75.3° | 174.6° |
| N | C7 | C8 | H5 | 164.2° | 65.3° |
| C7 | N | C11 | H19 | 176.6° | 173.4° |
| C7 | N | C11 | H20 | 56.9° | 66.2° |
| C11 | N | C7 | C8 | 13.8° | 53.6° |
| N | C11 | C10 | H19 | 120.2° | 119.9° |
| N | C11 | C10 | H20 | 120.2° | 119.7° |
| N | C11 | C10 | C9 | 46.4° | 54.6° |
| C11 | N | C7 | H2 | 106.4° | 173.3° |
| C11 | N | C7 | H3 | 134.0° | 66.3° |
| N | C11 | H19 | H20 | 119.5° | 120.3° |
| N | C11 | C10 | H21 | 73.3° | 174.6° |
| N | C11 | C10 | H22 | 166.1° | 65.4° |
| C7 | C8 | C9 | C10 | 61.3° | 61.4° |
| C7 | C8 | C9 | H4 | 119.8° | 119.9° |
| C7 | C8 | C9 | H5 | 119.8° | 119.9° |
| C7 | C8 | C9 | N1 | 118.2° | 178.6° |
| C8 | C7 | H2 | H3 | 119.4° | 120.3° |
| C7 | C8 | H4 | H5 | 120.7° | 120.0° |
| C7 | C8 | C9 | H6 | 151.5° | 58.6° |
| C11 | C10 | C9 | H21 | 119.7° | 120.0° |
| C11 | C10 | C9 | H22 | 119.7° | 119.9° |
| C11 | C10 | C9 | C8 | 14.2° | 61.4° |
| C11 | C10 | C9 | N1 | 165.3° | 178.6° |
| C11 | C10 | C9 | H6 | 104.4° | 58.7° |
| C10 | C11 | H19 | H20 | 119.5° | 120.4° |
| C11 | C10 | H21 | H22 | 120.9° | 120.0° |
| C10 | C9 | C8 | N1 | 179.6° | 120.0° |
| C10 | C9 | C8 | H6 | 90.2° | 120.0° |
| C10 | C9 | N1 | H6 | 90.3° | 119.9° |
| C10 | C9 | N1 | O1 | 0.6° | 60.1° |
| C10 | C9 | N1 | H1 | 121.3° | 63.9° |
| C10 | C9 | C8 | H4 | 58.4° | 178.7° |
| C10 | C9 | C8 | H5 | 178.9° | 58.5° |
| C9 | C10 | C11 | H19 | 166.6° | 174.4° |
| C9 | C10 | C11 | H20 | 73.7° | 65.2° |
| C9 | C10 | H21 | H22 | 120.8° | 120.1° |
| C8 | C9 | N1 | H6 | 90.2° | 120.0° |
| C8 | C9 | N1 | O1 | 179.9° | 60.0° |
| C8 | C9 | N1 | H1 | 59.2° | 176.0° |
| C9 | C8 | C7 | H2 | 164.6° | 174.4° |
| C9 | C8 | C7 | H3 | 75.8° | 65.3° |
| C9 | C8 | H4 | H5 | 120.7° | 120.2° |
| C8 | C9 | C10 | H21 | 133.9° | 178.7° |
| C8 | C9 | C10 | H22 | 105.5° | 58.6° |
| C9 | N1 | O1 | H1 | 120.7° | 124.0° |
| N1 | C9 | C8 | H4 | 122.0° | 58.7° |
| N1 | C9 | C8 | H5 | 1.5° | 61.5° |
| C9 | N1 | O1 | H7 | 180.0° | 180.0° |
| N1 | C9 | C10 | H21 | 45.5° | 58.6° |
| N1 | C9 | C10 | H22 | 75.0° | 61.5° |
| O1 | N1 | C9 | H6 | 89.7° | 180.0° |
| H1 | N1 | C9 | H6 | 31.0° | 56.0° |
| H1 | N1 | O1 | H7 | 59.3° | 56.0° |
| H2 | C7 | C8 | H4 | 44.9° | 65.6° |
| H2 | C7 | C8 | H5 | 75.6° | 54.4° |
| H3 | C7 | C8 | H4 | 164.5° | 54.7° |
| H3 | C7 | C8 | H5 | 44.0° | 174.8° |
| H4 | C8 | C9 | H6 | 31.8° | 61.3° |
| H5 | C8 | C9 | H6 | 88.7° | 178.6° |
| H6 | C9 | C10 | H21 | 135.9° | 61.3° |
| H6 | C9 | C10 | H22 | 15.3° | 178.6° |
| H8 | C1 | C2 | H15 | 59.0° | 180.0° |
| H8 | C1 | C2 | H16 | 61.0° | 59.9° |
| H8 | C1 | C | H17 | 60.0° | 59.9° |
| H8 | C1 | C | H18 | 60.0° | 180.0° |
| H9 | C1 | C2 | H15 | 178.7° | 60.0° |
| H9 | C1 | C2 | H16 | 58.7° | 60.0° |
| H9 | C1 | C | H17 | 59.7° | 60.0° |
| H9 | C1 | C | H18 | 179.7° | 60.1° |
| H10 | C5 | C4 | H12 | 61.0° | 60.0° |
| H10 | C5 | C4 | H13 | 179.1° | 60.0° |
| H10 | C5 | C | H17 | 60.4° | 60.0° |
| H10 | C5 | C | H18 | 179.6° | 60.0° |
| H11 | C5 | C4 | H12 | 59.2° | 60.0° |
| H11 | C5 | C4 | H13 | 60.7° | 180.0° |
| H11 | C5 | C | H17 | 59.7° | 60.1° |
| H11 | C5 | C | H18 | 60.4° | 179.9° |
| H12 | C4 | C3 | H14 | 57.8° | 59.9° |
| H13 | C4 | C3 | H14 | 177.7° | 180.0° |
| H14 | C3 | C2 | H15 | 176.3° | 179.9° |
| H14 | C3 | C2 | H16 | 56.3° | 60.0° |
| H19 | C11 | C10 | H21 | 46.9° | 65.6° |
| H19 | C11 | C10 | H22 | 73.7° | 54.5° |
| H20 | C11 | C10 | H21 | 166.6° | 54.8° |
| H20 | C11 | C10 | H22 | 46.0° | 174.9° |
