D3W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.52Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.51Å | |
| C09 | C16 | sing | 1.53Å | 1.58Å | |
| C08 | C03 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.48Å | 1.32Å | |
| C16 | C20 | sing | 1.55Å | 1.58Å | |
| N17 | C18 | sing | 1.47Å | 1.62Å | |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.42Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C18 | C19 | sing | 1.54Å | 1.36Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N17 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.6° | 120.0° |
| C12 | C13 | H2 | 119.7° | 120.0° |
| C13 | C12 | H4 | 120.0° | 120.0° |
| C12 | C11 | C10 | 119.3° | 120.0° |
| C12 | C11 | H3 | 120.4° | 120.0° |
| C11 | C12 | H4 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.8° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.0° |
| C14 | C13 | H2 | 119.7° | 120.0° |
| C11 | C10 | C15 | 120.8° | 120.0° |
| C11 | C10 | C09 | 120.8° | 120.0° |
| C10 | C11 | H3 | 120.4° | 120.0° |
| C14 | C15 | C10 | 119.5° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.0° |
| C14 | C15 | H13 | 120.3° | 120.0° |
| C15 | C10 | C09 | 118.4° | 120.0° |
| C10 | C15 | H13 | 120.3° | 120.0° |
| C10 | C09 | C08 | 113.7° | 109.5° |
| C10 | C09 | C16 | 109.7° | 109.5° |
| C10 | C09 | H12 | 107.4° | 109.4° |
| C06 | C07 | C08 | 119.9° | 120.0° |
| C07 | C06 | C05 | 119.9° | 120.1° |
| C07 | C06 | H10 | 120.0° | 120.0° |
| C06 | C07 | H11 | 120.0° | 120.0° |
| C07 | C08 | C09 | 123.4° | 120.0° |
| C07 | C08 | C03 | 119.5° | 120.0° |
| C08 | C07 | H11 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.5° | 120.0° |
| C06 | C05 | H9 | 119.7° | 120.0° |
| C05 | C06 | H10 | 120.0° | 119.9° |
| C08 | C09 | C16 | 111.3° | 109.5° |
| C09 | C08 | C03 | 117.1° | 120.0° |
| C08 | C09 | H12 | 107.5° | 109.5° |
| C09 | C16 | N17 | 110.5° | 110.4° |
| C09 | C16 | C20 | 109.9° | 110.4° |
| C16 | C09 | H12 | 106.8° | 109.5° |
| C09 | C16 | H14 | 109.5° | 110.3° |
| C08 | C03 | C04 | 121.4° | 119.9° |
| C08 | C03 | O02 | 116.8° | 120.0° |
| C05 | C04 | C03 | 118.7° | 120.0° |
| C05 | C04 | H8 | 120.7° | 120.0° |
| C04 | C05 | H9 | 119.8° | 120.0° |
| N17 | C16 | C20 | 103.7° | 104.8° |
| C16 | N17 | C18 | 109.3° | 108.6° |
| N17 | C16 | H14 | 113.5° | 110.3° |
| C16 | N17 | H21 | 109.5° | 111.0° |
| C16 | C20 | C19 | 102.4° | 101.7° |
| C20 | C16 | H14 | 109.5° | 110.5° |
| C16 | C20 | H19 | 111.2° | 111.0° |
| C16 | C20 | H20 | 111.2° | 111.0° |
| N17 | C18 | C19 | 105.4° | 107.2° |
| N17 | C18 | H15 | 110.5° | 109.9° |
| N17 | C18 | H16 | 110.5° | 110.0° |
| C18 | N17 | H21 | 109.5° | 111.0° |
| C04 | C03 | O02 | 121.8° | 120.1° |
| C03 | C04 | H8 | 120.6° | 120.0° |
| C03 | O02 | C01 | 116.8° | 117.0° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| C20 | C19 | C18 | 107.5° | 103.0° |
| C20 | C19 | H17 | 110.0° | 110.7° |
| C20 | C19 | H18 | 110.0° | 110.8° |
| C19 | C20 | H19 | 111.2° | 111.0° |
| C19 | C20 | H20 | 111.2° | 111.0° |
| C19 | C18 | H15 | 110.5° | 109.9° |
| C19 | C18 | H16 | 110.5° | 109.8° |
| C18 | C19 | H17 | 109.9° | 110.7° |
| C18 | C19 | H18 | 109.9° | 110.6° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.9° |
| H17 | C19 | H18 | 109.5° | 110.7° |
| H19 | C20 | H20 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.2° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H1 | 179.9° | 179.8° |
| C13 | C12 | C11 | H3 | 179.2° | 179.8° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C12 | C11 | C10 | H3 | 180.0° | 179.6° |
| C12 | C11 | C10 | C15 | 0.2° | 0.5° |
| C12 | C11 | C10 | C09 | 178.0° | 179.9° |
| C11 | C12 | C13 | H2 | 179.2° | 180.0° |
| C13 | C14 | C15 | H1 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.1° | 0.2° |
| C14 | C13 | C12 | H4 | 179.2° | 180.0° |
| C13 | C14 | C15 | H13 | 178.9° | 179.7° |
| C11 | C10 | C15 | C14 | 1.1° | 0.5° |
| C11 | C10 | C15 | C09 | 177.9° | 179.4° |
| C11 | C10 | C09 | C08 | 39.9° | 67.8° |
| C11 | C10 | C09 | C16 | 85.5° | 52.2° |
| C10 | C11 | C12 | H4 | 179.2° | 179.7° |
| C11 | C10 | C09 | H12 | 158.8° | 172.2° |
| C11 | C10 | C15 | H13 | 178.8° | 179.5° |
| C14 | C15 | C10 | H13 | 180.0° | 180.0° |
| C14 | C15 | C10 | C09 | 179.0° | 179.9° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C15 | C10 | C09 | C08 | 142.2° | 111.6° |
| C15 | C10 | C09 | C16 | 92.4° | 128.3° |
| C10 | C15 | C14 | H1 | 178.9° | 179.9° |
| C15 | C10 | C11 | H3 | 179.8° | 179.9° |
| C15 | C10 | C09 | H12 | 23.3° | 8.4° |
| C10 | C09 | C08 | C07 | 96.5° | 66.2° |
| C10 | C09 | C08 | C16 | 124.6° | 120.0° |
| C10 | C09 | C08 | H12 | 118.8° | 119.9° |
| C10 | C09 | C16 | H12 | 116.1° | 119.9° |
| C10 | C09 | C08 | C03 | 83.7° | 113.3° |
| C10 | C09 | C16 | N17 | 56.6° | 61.0° |
| C10 | C09 | C16 | C20 | 170.4° | 176.4° |
| C09 | C10 | C11 | H3 | 2.0° | 0.5° |
| C09 | C10 | C15 | H13 | 1.0° | 0.0° |
| C10 | C09 | C16 | H14 | 69.2° | 61.2° |
| C06 | C07 | C08 | H11 | 180.0° | 179.8° |
| C07 | C06 | C05 | H10 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 179.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.8° | 0.5° |
| C07 | C06 | C05 | C04 | 0.2° | 0.1° |
| C07 | C06 | C05 | H9 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.2° |
| C07 | C08 | C09 | C03 | 179.8° | 179.5° |
| C07 | C08 | C09 | C16 | 28.1° | 53.8° |
| C07 | C08 | C03 | C04 | 0.4° | 0.5° |
| C07 | C08 | C03 | O02 | 179.9° | 179.7° |
| C08 | C07 | C06 | H10 | 179.4° | 179.7° |
| C07 | C08 | C09 | H12 | 144.7° | 173.8° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | H8 | 179.9° | 179.9° |
| C05 | C06 | C07 | H11 | 179.4° | 180.0° |
| C08 | C09 | C16 | H12 | 117.1° | 120.0° |
| C08 | C09 | C16 | N17 | 176.7° | 178.9° |
| C08 | C09 | C16 | C20 | 62.8° | 63.5° |
| C09 | C08 | C03 | C04 | 179.4° | 180.0° |
| C09 | C08 | C03 | O02 | 0.3° | 0.2° |
| C09 | C08 | C07 | H11 | 1.0° | 0.2° |
| C08 | C09 | C16 | H14 | 57.6° | 58.9° |
| C16 | C09 | C08 | C03 | 151.7° | 126.7° |
| C09 | C16 | N17 | C20 | 117.7° | 118.8° |
| C09 | C16 | N17 | H14 | 123.5° | 122.2° |
| C09 | C16 | C20 | H14 | 120.4° | 122.3° |
| C09 | C16 | N17 | C18 | 93.5° | 142.9° |
| C09 | C16 | C20 | C19 | 84.3° | 155.9° |
| C09 | C16 | C20 | H19 | 156.8° | 86.0° |
| C09 | C16 | C20 | H20 | 34.5° | 37.8° |
| C09 | C16 | N17 | H21 | 26.5° | 20.6° |
| C08 | C03 | C04 | C05 | 0.0° | 0.2° |
| C08 | C03 | C04 | O02 | 179.6° | 179.8° |
| C08 | C03 | O02 | C01 | 165.3° | 179.8° |
| C08 | C03 | C04 | H8 | 180.0° | 179.7° |
| C03 | C08 | C07 | H11 | 179.3° | 179.7° |
| C03 | C08 | C09 | H12 | 35.1° | 6.7° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C04 | C05 | C06 | H10 | 179.8° | 180.0° |
| N17 | C16 | C20 | H14 | 121.5° | 118.9° |
| C16 | N17 | C18 | H21 | 120.0° | 122.3° |
| N17 | C16 | C20 | C19 | 33.8° | 37.1° |
| C16 | N17 | C18 | C19 | 5.5° | 1.0° |
| N17 | C16 | C09 | H12 | 59.6° | 58.9° |
| C16 | N17 | C18 | H15 | 113.8° | 118.4° |
| C16 | N17 | C18 | H16 | 124.9° | 120.4° |
| N17 | C16 | C20 | H19 | 85.1° | 155.1° |
| N17 | C16 | C20 | H20 | 152.6° | 81.0° |
| C20 | C16 | N17 | C18 | 24.2° | 24.1° |
| C16 | C20 | C19 | H19 | 118.9° | 118.1° |
| C16 | C20 | C19 | H20 | 118.8° | 118.1° |
| C16 | C20 | C19 | C18 | 31.0° | 35.6° |
| C20 | C16 | C09 | H12 | 54.3° | 56.5° |
| C16 | C20 | C19 | H17 | 150.7° | 154.0° |
| C16 | C20 | C19 | H18 | 88.7° | 82.7° |
| C16 | C20 | H19 | H20 | 123.3° | 123.9° |
| C20 | C16 | N17 | H21 | 144.2° | 98.2° |
| N17 | C18 | C19 | C20 | 17.1° | 22.2° |
| N17 | C18 | C19 | H15 | 119.4° | 119.4° |
| N17 | C18 | C19 | H16 | 119.3° | 119.5° |
| C18 | N17 | C16 | H14 | 143.0° | 94.9° |
| N17 | C18 | H15 | H16 | 121.9° | 121.3° |
| N17 | C18 | C19 | H17 | 136.8° | 140.7° |
| N17 | C18 | C19 | H18 | 102.6° | 96.3° |
| C04 | C03 | O02 | C01 | 14.3° | 0.0° |
| C03 | C04 | C05 | H9 | 179.9° | 180.0° |
| C03 | O02 | C01 | H5 | 180.0° | 180.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| O02 | C03 | C04 | H8 | 0.4° | 0.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C20 | C19 | C18 | H17 | 119.7° | 118.4° |
| C20 | C19 | C18 | H18 | 119.7° | 118.5° |
| C19 | C20 | C16 | H14 | 155.3° | 81.8° |
| C20 | C19 | C18 | H15 | 136.5° | 141.7° |
| C20 | C19 | C18 | H16 | 102.2° | 97.3° |
| C20 | C19 | H17 | H18 | 120.9° | 123.3° |
| C19 | C20 | H19 | H20 | 123.3° | 123.8° |
| C19 | C18 | H15 | H16 | 121.9° | 121.0° |
| C18 | C19 | H17 | H18 | 120.9° | 123.1° |
| C18 | C19 | C20 | H19 | 87.9° | 153.7° |
| C18 | C19 | C20 | H20 | 149.8° | 82.5° |
| C19 | C18 | N17 | H21 | 125.5° | 121.3° |
| H1 | C14 | C13 | H2 | 0.1° | 0.2° |
| H1 | C14 | C15 | H13 | 1.1° | 0.1° |
| H2 | C13 | C12 | H4 | 0.8° | 0.0° |
| H3 | C11 | C12 | H4 | 0.7° | 0.2° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H9 | 0.1° | 0.0° |
| H9 | C05 | C06 | H10 | 0.2° | 0.1° |
| H10 | C06 | C07 | H11 | 0.6° | 0.1° |
| H12 | C09 | C16 | H14 | 174.7° | 178.9° |
| H14 | C16 | C20 | H19 | 36.4° | 36.3° |
| H14 | C16 | C20 | H20 | 85.9° | 160.1° |
| H14 | C16 | N17 | H21 | 97.0° | 142.8° |
| H15 | C18 | C19 | H17 | 103.8° | 99.9° |
| H15 | C18 | C19 | H18 | 16.8° | 23.1° |
| H15 | C18 | N17 | H21 | 6.2° | 119.3° |
| H16 | C18 | C19 | H17 | 17.5° | 21.1° |
| H16 | C18 | C19 | H18 | 138.1° | 144.2° |
| H16 | C18 | N17 | H21 | 115.1° | 1.9° |
| H17 | C19 | C20 | H19 | 31.8° | 87.9° |
| H17 | C19 | C20 | H20 | 90.5° | 35.9° |
| H18 | C19 | C20 | H19 | 152.4° | 35.4° |
| H18 | C19 | C20 | H20 | 30.2° | 159.1° |
