61W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C05 | C06 | sing | 1.53Å | 1.49Å | |
| C05 | N04 | sing | 1.47Å | 1.47Å | |
| C03 | N04 | sing | 1.47Å | 1.51Å | |
| C06 | C07 | sing | 1.50Å | 1.47Å | |
| N04 | C09 | sing | 1.47Å | 1.48Å | |
| C07 | C08 | doub | 1.32Å | 1.43Å | |
| C09 | C08 | sing | 1.50Å | 1.49Å | |
| C08 | C10 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | doub | 1.37Å | 1.40Å | Aromatic |
| C10 | O14 | sing | 1.35Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.42Å | 1.48Å | Aromatic |
| O14 | N13 | sing | 1.21Å | 1.35Å | Aromatic |
| N13 | C12 | doub | 1.31Å | 1.36Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.54Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.52Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C07 | H21 | sing | 1.08Å | 1.08Å | |
| C09 | H24 | sing | 1.09Å | 1.10Å | |
| C09 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 108.2° | 109.4° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.4° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 109.8° | 109.5° |
| C01 | C02 | H13 | 109.8° | 109.5° |
| C02 | C03 | N04 | 107.8° | 109.4° |
| C03 | C02 | H12 | 109.8° | 109.5° |
| C03 | C02 | H13 | 109.8° | 109.5° |
| C02 | C03 | H14 | 109.9° | 109.5° |
| C02 | C03 | H15 | 109.9° | 109.5° |
| C06 | C05 | N04 | 105.4° | 108.6° |
| C05 | C06 | C07 | 116.5° | 109.7° |
| C06 | C05 | H17 | 110.5° | 109.6° |
| C06 | C05 | H18 | 110.5° | 109.6° |
| C05 | C06 | H19 | 107.7° | 109.4° |
| C05 | C06 | H20 | 107.7° | 109.5° |
| C05 | N04 | C03 | 98.6° | 111.0° |
| C05 | N04 | C09 | 110.5° | 110.3° |
| N04 | C05 | H17 | 110.5° | 109.6° |
| N04 | C05 | H18 | 110.5° | 109.7° |
| C03 | N04 | C09 | 112.4° | 111.0° |
| N04 | C03 | H14 | 109.9° | 109.5° |
| N04 | C03 | H15 | 109.9° | 109.4° |
| C06 | C07 | C08 | 122.4° | 122.6° |
| C07 | C06 | H19 | 107.7° | 109.4° |
| C07 | C06 | H20 | 107.7° | 109.4° |
| C06 | C07 | H21 | 118.8° | 118.7° |
| N04 | C09 | C08 | 115.3° | 110.2° |
| N04 | C09 | H24 | 108.0° | 109.3° |
| N04 | C09 | H25 | 108.0° | 109.4° |
| C07 | C08 | C09 | 111.9° | 123.0° |
| C07 | C08 | C10 | 122.0° | 118.5° |
| C08 | C07 | H21 | 118.8° | 118.7° |
| C09 | C08 | C10 | 124.9° | 118.5° |
| C08 | C09 | H24 | 108.0° | 109.3° |
| C08 | C09 | H25 | 108.0° | 109.4° |
| C08 | C10 | C11 | 135.4° | 126.8° |
| C08 | C10 | O14 | 121.5° | 126.9° |
| C11 | C10 | O14 | 103.0° | 106.3° |
| C10 | C11 | C12 | 110.3° | 103.8° |
| C10 | C11 | H1 | 124.8° | 128.1° |
| C10 | O14 | N13 | 112.5° | 111.7° |
| C11 | C12 | N13 | 104.1° | 106.3° |
| C11 | C12 | C15 | 128.2° | 126.9° |
| C12 | C11 | H1 | 124.9° | 128.1° |
| O14 | N13 | C12 | 110.1° | 111.8° |
| N13 | C12 | C15 | 127.7° | 126.8° |
| C12 | C15 | C16 | 124.9° | 120.1° |
| C12 | C15 | C20 | 122.7° | 120.1° |
| C16 | C15 | C20 | 112.4° | 119.8° |
| C15 | C16 | C17 | 123.8° | 119.9° |
| C15 | C16 | H2 | 118.1° | 120.1° |
| C15 | C20 | C19 | 124.0° | 119.9° |
| C15 | C20 | H5 | 118.0° | 120.1° |
| C16 | C17 | C18 | 123.1° | 120.1° |
| C17 | C16 | H2 | 118.1° | 120.0° |
| C16 | C17 | H3 | 118.5° | 120.0° |
| C20 | C19 | C18 | 122.8° | 120.1° |
| C20 | C19 | H4 | 118.6° | 119.9° |
| C19 | C20 | H5 | 118.0° | 120.1° |
| C17 | C18 | C19 | 113.9° | 120.2° |
| C17 | C18 | C21 | 122.8° | 119.9° |
| C18 | C17 | H3 | 118.5° | 119.9° |
| C19 | C18 | C21 | 123.3° | 119.9° |
| C18 | C19 | H4 | 118.6° | 120.0° |
| C18 | C21 | H6 | 109.5° | 109.5° |
| C18 | C21 | H7 | 109.5° | 109.4° |
| C18 | C21 | H8 | 109.4° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H6 | C21 | H8 | 109.5° | 109.6° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.4° | 109.5° |
| H12 | C02 | H13 | 109.5° | 109.5° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H17 | C05 | H18 | 109.5° | 109.8° |
| H19 | C06 | H20 | 109.5° | 109.4° |
| H24 | C09 | H25 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H12 | 119.8° | 120.0° |
| C01 | C02 | C03 | H13 | 119.8° | 120.0° |
| C01 | C02 | C03 | N04 | 161.1° | 180.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | H12 | H13 | 120.6° | 120.0° |
| C01 | C02 | C03 | H14 | 79.2° | 60.0° |
| C01 | C02 | C03 | H15 | 41.3° | 60.0° |
| C02 | C03 | N04 | C05 | 81.7° | 67.0° |
| C02 | C03 | N04 | H14 | 119.7° | 120.0° |
| C02 | C03 | N04 | H15 | 119.7° | 120.0° |
| C02 | C03 | N04 | C09 | 161.9° | 170.0° |
| C03 | C02 | C01 | H9 | 180.0° | 60.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 180.0° |
| C03 | C02 | H12 | H13 | 120.6° | 120.0° |
| C02 | C03 | H14 | H15 | 120.8° | 120.1° |
| C06 | C05 | N04 | H17 | 119.4° | 119.7° |
| C06 | C05 | N04 | H18 | 119.4° | 119.7° |
| C06 | C05 | N04 | C03 | 178.5° | 167.2° |
| C05 | C06 | C07 | H19 | 121.0° | 120.0° |
| C05 | C06 | C07 | H20 | 121.0° | 120.1° |
| C06 | C05 | N04 | C09 | 63.6° | 69.4° |
| C05 | C06 | C07 | C08 | 28.6° | 16.5° |
| C06 | C05 | H17 | H18 | 121.9° | 120.4° |
| C05 | C06 | H19 | H20 | 116.8° | 120.0° |
| C05 | C06 | C07 | H21 | 151.4° | 163.4° |
| C05 | N04 | C03 | C09 | 116.4° | 123.0° |
| N04 | C05 | C06 | C07 | 48.5° | 49.3° |
| C05 | N04 | C09 | C08 | 60.5° | 51.3° |
| C05 | N04 | C03 | H14 | 158.6° | 173.0° |
| C05 | N04 | C03 | H15 | 38.1° | 53.0° |
| N04 | C05 | H17 | H18 | 121.9° | 120.5° |
| N04 | C05 | C06 | H19 | 169.5° | 169.3° |
| N04 | C05 | C06 | H20 | 72.5° | 70.8° |
| C05 | N04 | C09 | H24 | 178.6° | 171.5° |
| C05 | N04 | C09 | H25 | 60.3° | 69.0° |
| C03 | N04 | C09 | C08 | 169.6° | 174.7° |
| N04 | C03 | C02 | H12 | 41.3° | 60.0° |
| N04 | C03 | C02 | H13 | 79.1° | 60.0° |
| N04 | C03 | H14 | H15 | 120.8° | 120.0° |
| C03 | N04 | C05 | H17 | 59.1° | 73.1° |
| C03 | N04 | C05 | H18 | 62.2° | 47.5° |
| C03 | N04 | C09 | H24 | 69.5° | 65.1° |
| C03 | N04 | C09 | H25 | 48.8° | 54.4° |
| C06 | C07 | C08 | H21 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 19.5° | 0.3° |
| C06 | C07 | C08 | C10 | 148.6° | 179.7° |
| C07 | C06 | C05 | H17 | 167.8° | 70.5° |
| C07 | C06 | C05 | H18 | 70.9° | 169.0° |
| C07 | C06 | H19 | H20 | 116.8° | 119.8° |
| N04 | C09 | C08 | C07 | 34.8° | 17.1° |
| N04 | C09 | C08 | H24 | 120.8° | 120.2° |
| N04 | C09 | C08 | H25 | 120.9° | 120.3° |
| N04 | C09 | C08 | C10 | 132.9° | 162.9° |
| C09 | N04 | C03 | H14 | 42.1° | 50.0° |
| C09 | N04 | C03 | H15 | 78.4° | 70.0° |
| C09 | N04 | C05 | H17 | 177.0° | 50.3° |
| C09 | N04 | C05 | H18 | 55.8° | 170.9° |
| N04 | C09 | H24 | H25 | 117.3° | 119.6° |
| C07 | C08 | C09 | C10 | 167.7° | 180.0° |
| C07 | C08 | C10 | C11 | 138.4° | 65.0° |
| C07 | C08 | C10 | O14 | 41.6° | 114.7° |
| C08 | C07 | C06 | H19 | 149.6° | 136.5° |
| C08 | C07 | C06 | H20 | 92.4° | 103.6° |
| C07 | C08 | C09 | H24 | 155.6° | 137.2° |
| C07 | C08 | C09 | H25 | 86.1° | 103.2° |
| C09 | C08 | C10 | C11 | 28.0° | 115.0° |
| C09 | C08 | C10 | O14 | 151.9° | 65.3° |
| C09 | C08 | C07 | H21 | 160.5° | 179.6° |
| C08 | C09 | H24 | H25 | 117.3° | 119.7° |
| C08 | C10 | C11 | O14 | 180.0° | 179.7° |
| C08 | C10 | C11 | C12 | 180.0° | 179.8° |
| C08 | C10 | O14 | N13 | 180.0° | 179.7° |
| C08 | C10 | C11 | H1 | 0.0° | 0.3° |
| C10 | C08 | C07 | H21 | 31.4° | 0.4° |
| C10 | C08 | C09 | H24 | 12.1° | 42.7° |
| C10 | C08 | C09 | H25 | 106.2° | 76.8° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C11 | C10 | O14 | N13 | 0.0° | 0.0° |
| C10 | C11 | C12 | N13 | 0.0° | 0.1° |
| C10 | C11 | C12 | C15 | 179.8° | 180.0° |
| O14 | C10 | C11 | C12 | 0.0° | 0.1° |
| C10 | O14 | N13 | C12 | 0.0° | 0.0° |
| O14 | C10 | C11 | H1 | 180.0° | 180.0° |
| C11 | C12 | N13 | O14 | 0.0° | 0.0° |
| C11 | C12 | N13 | C15 | 179.8° | 179.9° |
| C11 | C12 | C15 | C16 | 9.0° | 179.9° |
| C11 | C12 | C15 | C20 | 170.4° | 0.2° |
| O14 | N13 | C12 | C15 | 179.8° | 180.0° |
| N13 | C12 | C15 | C16 | 171.2° | 0.0° |
| N13 | C12 | C15 | C20 | 9.4° | 179.7° |
| N13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C12 | C15 | C16 | C20 | 179.4° | 179.7° |
| C12 | C15 | C16 | C17 | 179.8° | 180.0° |
| C12 | C15 | C20 | C19 | 179.8° | 179.8° |
| C15 | C12 | C11 | H1 | 0.2° | 0.0° |
| C12 | C15 | C16 | H2 | 0.2° | 0.1° |
| C12 | C15 | C20 | H5 | 0.2° | 0.0° |
| C15 | C16 | C17 | H2 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 0.4° | 0.5° |
| C15 | C16 | C17 | C18 | 0.3° | 0.1° |
| C15 | C16 | C17 | H3 | 179.8° | 179.9° |
| C16 | C15 | C20 | H5 | 179.6° | 179.7° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C15 | C20 | C19 | H5 | 180.0° | 179.8° |
| C15 | C20 | C19 | C18 | 0.2° | 0.5° |
| C20 | C15 | C16 | H2 | 179.6° | 179.8° |
| C15 | C20 | C19 | H4 | 179.8° | 179.8° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | C21 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C20 | C19 | C18 | H4 | 180.0° | 179.7° |
| C20 | C19 | C18 | C21 | 180.0° | 179.7° |
| C17 | C18 | C19 | C21 | 179.9° | 180.0° |
| C18 | C17 | C16 | H2 | 179.7° | 179.9° |
| C17 | C18 | C19 | H4 | 179.9° | 180.0° |
| C17 | C18 | C21 | H6 | 90.0° | 90.0° |
| C17 | C18 | C21 | H7 | 150.0° | 150.0° |
| C17 | C18 | C21 | H8 | 30.0° | 30.1° |
| C19 | C18 | C17 | H3 | 179.9° | 179.9° |
| C18 | C19 | C20 | H5 | 179.8° | 179.7° |
| C19 | C18 | C21 | H6 | 89.9° | 90.0° |
| C19 | C18 | C21 | H7 | 30.1° | 30.0° |
| C19 | C18 | C21 | H8 | 150.0° | 149.9° |
| C21 | C18 | C17 | H3 | 0.0° | 0.0° |
| C21 | C18 | C19 | H4 | 0.0° | 0.0° |
| C18 | C21 | H6 | H7 | 120.0° | 119.9° |
| C18 | C21 | H6 | H8 | 120.0° | 120.0° |
| C18 | C21 | H7 | H8 | 120.0° | 120.0° |
| H2 | C16 | C17 | H3 | 0.2° | 0.1° |
| H4 | C19 | C20 | H5 | 0.2° | 0.0° |
| H6 | C21 | H7 | H8 | 120.0° | 120.1° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H9 | C01 | C02 | H12 | 60.2° | 60.0° |
| H9 | C01 | C02 | H13 | 60.2° | 180.0° |
| H10 | C01 | C02 | H12 | 59.8° | 180.0° |
| H10 | C01 | C02 | H13 | 179.8° | 60.0° |
| H11 | C01 | C02 | H12 | 179.8° | 60.0° |
| H11 | C01 | C02 | H13 | 59.9° | 60.0° |
| H12 | C02 | C03 | H14 | 161.0° | 180.0° |
| H12 | C02 | C03 | H15 | 78.4° | 60.0° |
| H13 | C02 | C03 | H14 | 40.6° | 59.9° |
| H13 | C02 | C03 | H15 | 161.2° | 180.0° |
| H17 | C05 | C06 | H19 | 71.2° | 49.6° |
| H17 | C05 | C06 | H20 | 46.8° | 169.5° |
| H18 | C05 | C06 | H19 | 50.1° | 71.0° |
| H18 | C05 | C06 | H20 | 168.1° | 49.0° |
| H19 | C06 | C07 | H21 | 30.4° | 43.3° |
| H20 | C06 | C07 | H21 | 87.6° | 76.5° |
