2W1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C05 | doub | 1.41Å | 1.37Å | Aromatic |
| N11 | C03 | doub | 1.31Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.22Å | |
| C05 | C06 | sing | 1.39Å | 1.44Å | Aromatic |
| C05 | N04 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.50Å | |
| C03 | N04 | sing | 1.37Å | 1.33Å | Aromatic |
| C02 | C12 | sing | 1.47Å | 1.56Å | |
| C12 | C30 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O16 | sing | 1.36Å | 1.43Å | |
| O16 | C17 | sing | 1.36Å | 1.44Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C28 | C23 | sing | 1.53Å | 1.46Å | |
| C27 | O26 | sing | 1.43Å | 1.48Å | |
| O26 | C25 | sing | 1.43Å | 1.46Å | |
| C17 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.47Å | |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N04 | H1 | sing | 0.97Å | 1.00Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C09 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C30 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.0° | 119.9° |
| C09 | C08 | C07 | 119.7° | 120.7° |
| C09 | C08 | H4 | 120.1° | 119.7° |
| C08 | C09 | H5 | 120.0° | 120.1° |
| C09 | C10 | N11 | 132.3° | 133.3° |
| C09 | C10 | C05 | 120.5° | 119.4° |
| C10 | C09 | H5 | 120.0° | 120.1° |
| C08 | C07 | C06 | 120.3° | 120.5° |
| C08 | C07 | H3 | 119.9° | 119.8° |
| C07 | C08 | H4 | 120.2° | 119.6° |
| N11 | C10 | C05 | 107.2° | 107.3° |
| C10 | N11 | C03 | 108.2° | 109.7° |
| C10 | C05 | C06 | 119.6° | 119.8° |
| C10 | C05 | N04 | 107.2° | 106.2° |
| N11 | C03 | C02 | 123.8° | 125.1° |
| N11 | C03 | N04 | 109.3° | 109.7° |
| C07 | C06 | C05 | 119.8° | 119.7° |
| C07 | C06 | H2 | 120.1° | 120.1° |
| C06 | C07 | H3 | 119.9° | 119.7° |
| O01 | C02 | C03 | 118.7° | 120.0° |
| O01 | C02 | C12 | 118.6° | 120.0° |
| C06 | C05 | N04 | 133.1° | 134.0° |
| C05 | C06 | H2 | 120.1° | 120.1° |
| C05 | N04 | C03 | 108.0° | 107.1° |
| C05 | N04 | H1 | 126.0° | 126.5° |
| C02 | C03 | N04 | 126.9° | 125.2° |
| C03 | C02 | C12 | 122.7° | 120.0° |
| C03 | N04 | H1 | 126.0° | 126.4° |
| C02 | C12 | C30 | 117.4° | 120.1° |
| C02 | C12 | C13 | 122.6° | 120.0° |
| C30 | C12 | C13 | 120.0° | 119.8° |
| C12 | C30 | C29 | 120.5° | 119.9° |
| C12 | C30 | H22 | 119.7° | 120.1° |
| C12 | C13 | C14 | 119.7° | 119.9° |
| C12 | C13 | H7 | 120.1° | 120.1° |
| C30 | C29 | C15 | 119.5° | 120.1° |
| C30 | C29 | H21 | 120.3° | 119.9° |
| C29 | C30 | H22 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H7 | 120.1° | 120.1° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| C29 | C15 | C14 | 120.2° | 120.2° |
| C29 | C15 | O16 | 120.6° | 119.9° |
| C15 | C29 | H21 | 120.2° | 120.0° |
| C14 | C15 | O16 | 119.1° | 119.9° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C15 | O16 | C17 | 116.4° | 118.0° |
| O16 | C17 | N18 | 118.7° | 119.7° |
| O16 | C17 | C22 | 119.8° | 119.7° |
| C27 | C28 | C23 | 111.1° | 109.2° |
| C28 | C27 | O26 | 113.5° | 109.4° |
| C28 | C27 | H17 | 108.5° | 109.5° |
| C28 | C27 | H18 | 108.4° | 109.4° |
| C27 | C28 | H19 | 109.1° | 109.5° |
| C27 | C28 | H20 | 109.0° | 109.5° |
| C28 | C23 | C22 | 115.2° | 109.5° |
| C28 | C23 | C24 | 109.5° | 109.0° |
| C28 | C23 | H12 | 108.2° | 109.6° |
| C23 | C28 | H19 | 109.0° | 109.5° |
| C23 | C28 | H20 | 109.0° | 109.6° |
| C27 | O26 | C25 | 112.9° | 114.1° |
| O26 | C27 | H17 | 108.4° | 109.5° |
| O26 | C27 | H18 | 108.5° | 109.5° |
| O26 | C25 | C24 | 114.1° | 109.4° |
| O26 | C25 | H15 | 108.3° | 109.5° |
| O26 | C25 | H16 | 108.3° | 109.5° |
| N18 | C17 | C22 | 121.4° | 120.6° |
| C17 | N18 | C19 | 121.6° | 121.7° |
| C17 | C22 | C23 | 124.2° | 120.5° |
| C17 | C22 | C21 | 117.1° | 119.1° |
| N18 | C19 | C20 | 119.9° | 120.8° |
| N18 | C19 | H9 | 120.0° | 119.6° |
| C22 | C23 | C24 | 108.7° | 109.5° |
| C23 | C22 | C21 | 118.7° | 120.5° |
| C22 | C23 | H12 | 107.0° | 109.6° |
| C23 | C24 | C25 | 111.4° | 109.2° |
| C24 | C23 | H12 | 108.0° | 109.5° |
| C23 | C24 | H13 | 109.0° | 109.5° |
| C23 | C24 | H14 | 109.0° | 109.5° |
| C22 | C21 | C20 | 120.9° | 118.5° |
| C22 | C21 | H11 | 119.5° | 120.8° |
| C19 | C20 | C21 | 119.1° | 119.3° |
| C20 | C19 | H9 | 120.1° | 119.6° |
| C19 | C20 | H10 | 120.4° | 120.3° |
| C25 | C24 | H13 | 109.0° | 109.5° |
| C25 | C24 | H14 | 109.0° | 109.6° |
| C24 | C25 | H15 | 108.3° | 109.5° |
| C24 | C25 | H16 | 108.3° | 109.5° |
| C21 | C20 | H10 | 120.4° | 120.4° |
| C20 | C21 | H11 | 119.5° | 120.7° |
| H13 | C24 | H14 | 109.5° | 109.6° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H17 | C27 | H18 | 109.5° | 109.5° |
| H19 | C28 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H5 | 180.0° | 180.0° |
| C09 | C08 | C07 | H4 | 180.0° | 179.9° |
| C08 | C09 | C10 | N11 | 179.7° | 179.7° |
| C08 | C09 | C10 | C05 | 0.2° | 0.1° |
| C09 | C08 | C07 | C06 | 0.2° | 0.1° |
| C09 | C08 | C07 | H3 | 179.8° | 180.0° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C10 | N11 | C05 | 179.6° | 179.8° |
| C09 | C10 | N11 | C03 | 179.6° | 179.9° |
| C09 | C10 | C05 | C06 | 0.2° | 0.0° |
| C09 | C10 | C05 | N04 | 179.9° | 180.0° |
| C10 | C09 | C08 | H4 | 179.8° | 179.9° |
| C08 | C07 | C06 | H3 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.6° | 0.0° |
| C08 | C07 | C06 | H2 | 179.4° | 180.0° |
| C07 | C08 | C09 | H5 | 179.8° | 179.9° |
| N11 | C10 | C05 | C06 | 179.4° | 179.8° |
| N11 | C10 | C05 | N04 | 0.2° | 0.2° |
| C10 | N11 | C03 | C02 | 179.7° | 179.9° |
| C10 | N11 | C03 | N04 | 0.3° | 0.4° |
| N11 | C10 | C09 | H5 | 0.3° | 0.3° |
| C05 | C10 | N11 | C03 | 0.0° | 0.4° |
| C10 | C05 | C06 | C07 | 0.6° | 0.0° |
| C10 | C05 | C06 | N04 | 179.5° | 180.0° |
| C10 | C05 | N04 | C03 | 0.4° | 0.0° |
| C10 | C05 | N04 | H1 | 179.6° | 180.0° |
| C10 | C05 | C06 | H2 | 179.4° | 180.0° |
| C05 | C10 | C09 | H5 | 179.8° | 180.0° |
| N11 | C03 | C02 | O01 | 24.5° | 175.1° |
| N11 | C03 | N04 | C05 | 0.4° | 0.2° |
| N11 | C03 | C02 | N04 | 180.0° | 179.7° |
| N11 | C03 | C02 | C12 | 153.4° | 5.2° |
| N11 | C03 | N04 | H1 | 179.6° | 179.8° |
| C07 | C06 | C05 | H2 | 180.0° | 180.0° |
| C07 | C06 | C05 | N04 | 179.8° | 180.0° |
| C06 | C07 | C08 | H4 | 179.8° | 179.9° |
| O01 | C02 | C03 | C12 | 177.9° | 179.7° |
| O01 | C02 | C03 | N04 | 155.5° | 5.2° |
| O01 | C02 | C12 | C30 | 11.0° | 6.1° |
| O01 | C02 | C12 | C13 | 168.5° | 174.2° |
| C06 | C05 | N04 | C03 | 179.1° | 180.0° |
| C06 | C05 | N04 | H1 | 0.8° | 0.1° |
| C05 | C06 | C07 | H3 | 179.4° | 180.0° |
| C05 | N04 | C03 | C02 | 179.6° | 180.0° |
| C05 | N04 | C03 | H1 | 180.0° | 179.9° |
| N04 | C05 | C06 | H2 | 0.2° | 0.1° |
| C03 | C02 | C12 | C30 | 171.1° | 173.6° |
| C03 | C02 | C12 | C13 | 9.5° | 6.1° |
| C02 | C03 | N04 | H1 | 0.4° | 0.1° |
| N04 | C03 | C02 | C12 | 26.6° | 174.5° |
| C02 | C12 | C30 | C13 | 179.5° | 179.7° |
| C02 | C12 | C30 | C29 | 179.8° | 179.8° |
| C02 | C12 | C13 | C14 | 179.8° | 180.0° |
| C02 | C12 | C13 | H7 | 0.2° | 0.0° |
| C02 | C12 | C30 | H22 | 0.2° | 0.0° |
| C12 | C30 | C29 | H22 | 180.0° | 179.8° |
| C30 | C12 | C13 | C14 | 0.7° | 0.3° |
| C12 | C30 | C29 | C15 | 0.5° | 0.5° |
| C30 | C12 | C13 | H7 | 179.2° | 179.7° |
| C12 | C30 | C29 | H21 | 179.5° | 179.7° |
| C13 | C12 | C30 | C29 | 0.3° | 0.5° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | H8 | 179.6° | 180.0° |
| C13 | C12 | C30 | H22 | 179.7° | 179.7° |
| C30 | C29 | C15 | H21 | 180.0° | 179.8° |
| C30 | C29 | C15 | C14 | 0.9° | 0.2° |
| C30 | C29 | C15 | O16 | 178.8° | 179.7° |
| C13 | C14 | C15 | C29 | 0.4° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | O16 | 178.3° | 180.0° |
| C29 | C15 | C14 | O16 | 177.9° | 179.9° |
| C29 | C15 | O16 | C17 | 52.5° | 104.5° |
| C29 | C15 | C14 | H8 | 179.6° | 180.0° |
| C15 | C29 | C30 | H22 | 179.5° | 179.7° |
| C14 | C15 | O16 | C17 | 129.6° | 75.4° |
| C15 | C14 | C13 | H7 | 179.6° | 180.0° |
| C14 | C15 | C29 | H21 | 179.1° | 179.9° |
| C15 | O16 | C17 | N18 | 44.5° | 4.6° |
| C15 | O16 | C17 | C22 | 137.4° | 175.1° |
| O16 | C15 | C14 | H8 | 1.7° | 0.1° |
| O16 | C15 | C29 | H21 | 1.2° | 0.0° |
| O16 | C17 | N18 | C22 | 178.0° | 179.7° |
| O16 | C17 | N18 | C19 | 178.8° | 180.0° |
| O16 | C17 | C22 | C23 | 2.2° | 0.0° |
| O16 | C17 | C22 | C21 | 179.0° | 179.7° |
| C27 | C28 | C23 | H19 | 120.3° | 119.9° |
| C27 | C28 | C23 | H20 | 120.2° | 119.9° |
| C28 | C27 | O26 | H17 | 120.6° | 120.0° |
| C28 | C27 | O26 | H18 | 120.6° | 120.0° |
| C28 | C27 | O26 | C25 | 45.5° | 61.2° |
| C27 | C28 | C23 | C22 | 177.7° | 176.8° |
| C27 | C28 | C23 | C24 | 59.5° | 57.0° |
| C27 | C28 | C23 | H12 | 58.1° | 62.9° |
| C28 | C27 | H17 | H18 | 118.2° | 120.0° |
| C27 | C28 | H19 | H20 | 119.3° | 120.1° |
| C23 | C28 | C27 | O26 | 53.6° | 57.6° |
| C28 | C23 | C22 | C17 | 61.2° | 120.4° |
| C28 | C23 | C22 | C24 | 123.2° | 119.5° |
| C28 | C23 | C22 | H12 | 120.3° | 120.3° |
| C28 | C23 | C24 | H12 | 117.6° | 120.0° |
| C28 | C23 | C22 | C21 | 117.5° | 59.2° |
| C28 | C23 | C24 | C25 | 58.7° | 57.0° |
| C28 | C23 | C24 | H13 | 61.6° | 62.9° |
| C28 | C23 | C24 | H14 | 179.0° | 176.9° |
| C23 | C28 | C27 | H17 | 67.0° | 177.6° |
| C23 | C28 | C27 | H18 | 174.1° | 62.4° |
| C23 | C28 | H19 | H20 | 119.2° | 120.2° |
| C27 | O26 | C25 | C24 | 44.9° | 61.2° |
| C27 | O26 | C25 | H15 | 75.7° | 178.8° |
| C27 | O26 | C25 | H16 | 165.6° | 58.8° |
| O26 | C27 | H17 | H18 | 118.1° | 120.1° |
| O26 | C27 | C28 | H19 | 66.7° | 177.6° |
| O26 | C27 | C28 | H20 | 173.8° | 62.3° |
| O26 | C25 | C24 | C23 | 52.0° | 57.6° |
| O26 | C25 | C24 | H15 | 120.7° | 120.0° |
| O26 | C25 | C24 | H16 | 120.7° | 120.0° |
| O26 | C25 | C24 | H13 | 68.2° | 62.3° |
| O26 | C25 | C24 | H14 | 172.3° | 177.5° |
| O26 | C25 | H15 | H16 | 117.9° | 120.1° |
| C25 | O26 | C27 | H17 | 75.1° | 178.9° |
| C25 | O26 | C27 | H18 | 166.1° | 58.8° |
| N18 | C17 | C22 | C23 | 179.8° | 179.7° |
| N18 | C17 | C22 | C21 | 1.0° | 0.6° |
| C17 | N18 | C19 | C20 | 0.2° | 0.0° |
| C17 | N18 | C19 | H9 | 179.7° | 180.0° |
| C22 | C17 | N18 | C19 | 0.8° | 0.4° |
| C17 | C22 | C23 | C21 | 178.8° | 179.7° |
| C17 | C22 | C23 | C24 | 62.0° | 120.0° |
| C17 | C22 | C21 | C20 | 0.8° | 0.6° |
| C17 | C22 | C21 | H11 | 179.2° | 179.7° |
| C17 | C22 | C23 | H12 | 178.5° | 0.2° |
| N18 | C19 | C20 | H9 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 0.0° | 0.0° |
| N18 | C19 | C20 | H10 | 180.0° | 180.0° |
| C22 | C23 | C24 | H12 | 115.8° | 120.2° |
| C22 | C23 | C24 | C25 | 174.7° | 176.8° |
| C23 | C22 | C21 | C20 | 179.6° | 179.8° |
| C23 | C22 | C21 | H11 | 0.4° | 0.0° |
| C22 | C23 | C24 | H13 | 65.0° | 57.0° |
| C22 | C23 | C24 | H14 | 54.4° | 63.2° |
| C22 | C23 | C28 | H19 | 62.1° | 63.3° |
| C22 | C23 | C28 | H20 | 57.5° | 57.0° |
| C24 | C23 | C22 | C21 | 119.2° | 60.3° |
| C23 | C24 | C25 | H13 | 120.3° | 119.9° |
| C23 | C24 | C25 | H14 | 120.3° | 119.9° |
| C23 | C24 | H13 | H14 | 119.1° | 120.1° |
| C23 | C24 | C25 | H15 | 68.6° | 177.6° |
| C23 | C24 | C25 | H16 | 172.7° | 62.4° |
| C24 | C23 | C28 | H19 | 60.8° | 176.9° |
| C24 | C23 | C28 | H20 | 179.7° | 62.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C20 | H11 | 180.0° | 179.8° |
| C22 | C21 | C20 | H10 | 179.7° | 179.7° |
| C21 | C22 | C23 | H12 | 2.8° | 179.5° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 179.7° | 180.0° |
| C25 | C24 | C23 | H12 | 58.9° | 63.0° |
| C25 | C24 | H13 | H14 | 119.1° | 120.2° |
| C24 | C25 | H15 | H16 | 117.9° | 120.0° |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| H2 | C06 | C07 | H3 | 0.6° | 0.0° |
| H3 | C07 | C08 | H4 | 0.2° | 0.1° |
| H4 | C08 | C09 | H5 | 0.2° | 0.1° |
| H7 | C13 | C14 | H8 | 0.4° | 0.1° |
| H9 | C19 | C20 | H10 | 0.0° | 0.0° |
| H10 | C20 | C21 | H11 | 0.3° | 0.1° |
| H12 | C23 | C24 | H13 | 179.2° | 177.1° |
| H12 | C23 | C24 | H14 | 61.4° | 57.0° |
| H12 | C23 | C28 | H19 | 178.3° | 57.0° |
| H12 | C23 | C28 | H20 | 62.2° | 177.2° |
| H13 | C24 | C25 | H15 | 171.1° | 57.7° |
| H13 | C24 | C25 | H16 | 52.5° | 177.7° |
| H14 | C24 | C25 | H15 | 51.7° | 62.5° |
| H14 | C24 | C25 | H16 | 67.0° | 57.5° |
| H17 | C27 | C28 | H19 | 172.7° | 62.5° |
| H17 | C27 | C28 | H20 | 53.2° | 57.6° |
| H18 | C27 | C28 | H19 | 53.9° | 57.6° |
| H18 | C27 | C28 | H20 | 65.6° | 177.7° |
| H21 | C29 | C30 | H22 | 0.5° | 0.0° |
