2WI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | sing | 1.52Å | 1.53Å | |
| C10 | C8 | sing | 1.52Å | 1.52Å | |
| C11 | C8 | sing | 1.51Å | 1.53Å | |
| C11 | N12 | doub | 1.29Å | 1.46Å | |
| C8 | C7 | sing | 1.50Å | 1.52Å | |
| N12 | C6 | sing | 1.37Å | 1.38Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N5 | C4 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C13 | sing | 1.48Å | 1.49Å | |
| C13 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| F19 | C18 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C17 | C20 | sing | 1.47Å | 1.47Å | |
| C16 | N25 | sing | 1.39Å | 1.39Å | |
| O21 | C20 | doub | 1.22Å | 1.21Å | |
| C20 | N22 | sing | 1.35Å | 1.35Å | |
| N22 | C24 | sing | 1.46Å | 1.47Å | |
| N22 | C23 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N25 | H18 | sing | 0.97Å | 1.00Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 59.6° | 59.8° |
| C9 | C10 | C8 | 60.0° | 59.8° |
| C9 | C10 | H2 | 120.0° | 117.6° |
| C9 | C10 | H3 | 120.0° | 117.5° |
| C10 | C9 | H16 | 120.1° | 117.6° |
| C10 | C9 | H17 | 120.1° | 117.4° |
| C9 | C8 | C10 | 60.4° | 60.4° |
| C9 | C8 | C11 | 120.5° | 122.0° |
| C9 | C8 | C7 | 126.1° | 122.3° |
| C8 | C9 | H16 | 120.0° | 117.5° |
| C8 | C9 | H17 | 120.1° | 117.5° |
| C10 | C8 | C11 | 118.3° | 122.0° |
| C10 | C8 | C7 | 120.7° | 122.3° |
| C8 | C10 | H2 | 120.0° | 117.5° |
| C8 | C10 | H3 | 120.0° | 117.5° |
| C8 | C11 | N12 | 104.5° | 107.3° |
| C11 | C8 | C7 | 105.5° | 104.0° |
| C8 | C11 | H11 | 127.8° | 126.3° |
| C11 | N12 | C6 | 110.3° | 114.1° |
| N12 | C11 | H11 | 127.8° | 126.4° |
| C8 | C7 | C6 | 106.5° | 104.9° |
| C8 | C7 | C2 | 134.3° | 134.7° |
| N12 | C6 | C7 | 112.4° | 109.8° |
| N12 | C6 | N5 | 127.2° | 130.9° |
| C6 | C7 | C2 | 119.2° | 120.5° |
| C7 | C6 | N5 | 120.4° | 119.3° |
| C7 | C2 | C1 | 121.7° | 120.9° |
| C7 | C2 | C3 | 118.3° | 118.2° |
| C6 | N5 | C4 | 122.3° | 122.1° |
| C1 | C2 | C3 | 120.0° | 120.9° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| C2 | C3 | C4 | 118.5° | 118.7° |
| C2 | C3 | C13 | 123.4° | 120.7° |
| N5 | C4 | C3 | 121.3° | 121.2° |
| N5 | C4 | H1 | 119.3° | 119.4° |
| C4 | C3 | C13 | 118.1° | 120.7° |
| C3 | C4 | H1 | 119.3° | 119.4° |
| C3 | C13 | C14 | 119.9° | 120.0° |
| C3 | C13 | C18 | 121.4° | 120.0° |
| C14 | C13 | C18 | 118.6° | 120.1° |
| C13 | C14 | C15 | 121.9° | 120.3° |
| C13 | C14 | H12 | 119.1° | 119.8° |
| C13 | C18 | F19 | 121.0° | 120.2° |
| C13 | C18 | C17 | 119.8° | 119.7° |
| F19 | C18 | C17 | 119.2° | 120.1° |
| C14 | C15 | C16 | 119.3° | 120.3° |
| C14 | C15 | H4 | 120.3° | 119.8° |
| C15 | C14 | H12 | 119.0° | 119.9° |
| C18 | C17 | C16 | 120.4° | 119.6° |
| C18 | C17 | C20 | 120.5° | 120.2° |
| C15 | C16 | C17 | 119.8° | 119.9° |
| C15 | C16 | N25 | 120.6° | 120.0° |
| C16 | C15 | H4 | 120.3° | 119.9° |
| C16 | C17 | C20 | 119.1° | 120.1° |
| C17 | C16 | N25 | 119.6° | 120.1° |
| C17 | C20 | O21 | 118.6° | 120.0° |
| C17 | C20 | N22 | 121.1° | 120.0° |
| C16 | N25 | H18 | 109.5° | 120.0° |
| C16 | N25 | H19 | 109.5° | 120.0° |
| O21 | C20 | N22 | 120.3° | 120.0° |
| C20 | N22 | C24 | 121.8° | 120.0° |
| C20 | N22 | C23 | 119.2° | 120.0° |
| C24 | N22 | C23 | 119.0° | 120.0° |
| N22 | C24 | H5 | 109.5° | 109.5° |
| N22 | C24 | H6 | 109.5° | 109.5° |
| N22 | C24 | H7 | 109.5° | 109.5° |
| N22 | C23 | H13 | 109.5° | 109.5° |
| N22 | C23 | H14 | 109.5° | 109.5° |
| N22 | C23 | H15 | 109.5° | 109.6° |
| H2 | C10 | H3 | 109.4° | 115.6° |
| H5 | C24 | H6 | 109.5° | 109.4° |
| H5 | C24 | H7 | 109.5° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H13 | C23 | H14 | 109.4° | 109.5° |
| H13 | C23 | H15 | 109.4° | 109.4° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H16 | C9 | H17 | 109.5° | 115.6° |
| H18 | N25 | H19 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H16 | 109.4° | 107.5° |
| C10 | C9 | C8 | H17 | 109.4° | 107.4° |
| C9 | C10 | C8 | H2 | 109.5° | 107.5° |
| C9 | C10 | C8 | H3 | 109.5° | 107.5° |
| C9 | C10 | C8 | C11 | 110.9° | 111.3° |
| C10 | C9 | C8 | C7 | 108.3° | 111.6° |
| C9 | C10 | H2 | H3 | 144.8° | 145.9° |
| C10 | C9 | H16 | H17 | 145.0° | 145.8° |
| C9 | C8 | C11 | C7 | 150.7° | 143.6° |
| C9 | C8 | C11 | N12 | 159.5° | 143.7° |
| C9 | C8 | C7 | C6 | 154.3° | 143.5° |
| C9 | C8 | C7 | C2 | 27.0° | 36.8° |
| C9 | C8 | C11 | H11 | 20.5° | 36.4° |
| C8 | C9 | H16 | H17 | 144.9° | 145.8° |
| C10 | C8 | C11 | C7 | 138.8° | 143.6° |
| C10 | C8 | C11 | N12 | 130.1° | 143.5° |
| C10 | C8 | C7 | C6 | 131.9° | 143.4° |
| C10 | C8 | C7 | C2 | 46.9° | 36.3° |
| C8 | C10 | H2 | H3 | 144.7° | 145.7° |
| C10 | C8 | C11 | H11 | 49.9° | 36.4° |
| C8 | C11 | N12 | H11 | 180.0° | 180.0° |
| C8 | C11 | N12 | C6 | 9.0° | 0.0° |
| C11 | C8 | C7 | C6 | 5.7° | 0.1° |
| C11 | C8 | C7 | C2 | 175.6° | 179.7° |
| C11 | C8 | C10 | H2 | 1.4° | 141.2° |
| C11 | C8 | C10 | H3 | 139.7° | 3.9° |
| C11 | C8 | C9 | H16 | 143.2° | 3.9° |
| C11 | C8 | C9 | H17 | 2.0° | 141.3° |
| N12 | C11 | C8 | C7 | 8.7° | 0.0° |
| C11 | N12 | C6 | C7 | 5.8° | 0.0° |
| C11 | N12 | C6 | N5 | 175.0° | 180.0° |
| C8 | C7 | C6 | N12 | 0.2° | 0.0° |
| C8 | C7 | C6 | C2 | 179.0° | 179.7° |
| C8 | C7 | C6 | N5 | 179.0° | 180.0° |
| C8 | C7 | C2 | C1 | 1.5° | 0.4° |
| C8 | C7 | C2 | C3 | 178.7° | 179.9° |
| C7 | C8 | C10 | H2 | 133.7° | 4.2° |
| C7 | C8 | C10 | H3 | 7.3° | 140.9° |
| C7 | C8 | C11 | H11 | 171.3° | 180.0° |
| C7 | C8 | C9 | H16 | 1.1° | 141.0° |
| C7 | C8 | C9 | H17 | 142.3° | 4.2° |
| N12 | C6 | C7 | N5 | 179.3° | 180.0° |
| N12 | C6 | C7 | C2 | 179.2° | 179.8° |
| N12 | C6 | N5 | C4 | 179.2° | 180.0° |
| C6 | N12 | C11 | H11 | 171.0° | 180.0° |
| C6 | C7 | C2 | C1 | 179.9° | 180.0° |
| C6 | C7 | C2 | C3 | 0.1° | 0.2° |
| C7 | C6 | N5 | C4 | 0.1° | 0.0° |
| C2 | C7 | C6 | N5 | 0.1° | 0.3° |
| C7 | C2 | C1 | C3 | 179.7° | 179.8° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C7 | C2 | C3 | C13 | 179.4° | 180.0° |
| C7 | C2 | C1 | H8 | 89.9° | 90.0° |
| C7 | C2 | C1 | H9 | 150.2° | 150.0° |
| C7 | C2 | C1 | H10 | 30.1° | 30.0° |
| C6 | N5 | C4 | C3 | 0.2° | 0.3° |
| C6 | N5 | C4 | H1 | 179.8° | 180.0° |
| C1 | C2 | C3 | C4 | 179.8° | 179.7° |
| C1 | C2 | C3 | C13 | 0.9° | 0.3° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | C4 | N5 | 0.1° | 0.3° |
| C2 | C3 | C4 | C13 | 179.4° | 180.0° |
| C2 | C3 | C13 | C14 | 62.9° | 115.0° |
| C2 | C3 | C13 | C18 | 119.5° | 64.7° |
| C2 | C3 | C4 | H1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H8 | 89.8° | 89.8° |
| C3 | C2 | C1 | H9 | 30.1° | 30.3° |
| C3 | C2 | C1 | H10 | 150.1° | 150.2° |
| N5 | C4 | C3 | H1 | 180.0° | 179.7° |
| N5 | C4 | C3 | C13 | 179.3° | 179.7° |
| C4 | C3 | C13 | C14 | 116.5° | 65.0° |
| C4 | C3 | C13 | C18 | 61.2° | 115.3° |
| C3 | C13 | C14 | C18 | 177.7° | 179.7° |
| C3 | C13 | C18 | F19 | 0.7° | 0.3° |
| C3 | C13 | C14 | C15 | 179.9° | 179.7° |
| C3 | C13 | C18 | C17 | 178.8° | 179.7° |
| C13 | C3 | C4 | H1 | 0.8° | 0.0° |
| C3 | C13 | C14 | H12 | 0.1° | 0.3° |
| C14 | C13 | C18 | F19 | 178.4° | 180.0° |
| C13 | C14 | C15 | H12 | 180.0° | 179.9° |
| C14 | C13 | C18 | C17 | 1.1° | 0.1° |
| C13 | C14 | C15 | C16 | 2.1° | 0.1° |
| C13 | C14 | C15 | H4 | 177.9° | 180.0° |
| C13 | C18 | F19 | C17 | 179.5° | 180.0° |
| C18 | C13 | C14 | C15 | 2.3° | 0.1° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C13 | C18 | C17 | C20 | 179.4° | 180.0° |
| C18 | C13 | C14 | H12 | 177.7° | 180.0° |
| F19 | C18 | C17 | C16 | 179.8° | 180.0° |
| F19 | C18 | C17 | C20 | 1.1° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C14 | C15 | C16 | N25 | 179.5° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.1° |
| C18 | C17 | C16 | C20 | 179.1° | 179.9° |
| C18 | C17 | C16 | N25 | 179.4° | 180.0° |
| C18 | C17 | C20 | O21 | 106.7° | 89.9° |
| C18 | C17 | C20 | N22 | 73.0° | 90.0° |
| C15 | C16 | C17 | N25 | 179.9° | 180.0° |
| C15 | C16 | C17 | C20 | 179.7° | 180.0° |
| C16 | C15 | C14 | H12 | 177.9° | 180.0° |
| C15 | C16 | N25 | H18 | 180.0° | 0.0° |
| C15 | C16 | N25 | H19 | 60.0° | 180.0° |
| C16 | C17 | C20 | O21 | 72.5° | 90.0° |
| C16 | C17 | C20 | N22 | 107.8° | 90.0° |
| C17 | C16 | C15 | H4 | 179.4° | 180.0° |
| C17 | C16 | N25 | H18 | 0.1° | 180.0° |
| C17 | C16 | N25 | H19 | 120.1° | 0.0° |
| C20 | C17 | C16 | N25 | 0.2° | 0.0° |
| C17 | C20 | O21 | N22 | 179.7° | 179.9° |
| C17 | C20 | N22 | C24 | 0.4° | 180.0° |
| C17 | C20 | N22 | C23 | 179.6° | 0.0° |
| N25 | C16 | C15 | H4 | 0.5° | 0.0° |
| C16 | N25 | H18 | H19 | 120.0° | 180.0° |
| O21 | C20 | N22 | C24 | 179.9° | 0.0° |
| O21 | C20 | N22 | C23 | 0.1° | 179.9° |
| C20 | N22 | C24 | C23 | 180.0° | 180.0° |
| C20 | N22 | C24 | H5 | 180.0° | 90.0° |
| C20 | N22 | C24 | H6 | 60.0° | 150.0° |
| C20 | N22 | C24 | H7 | 60.0° | 30.0° |
| C20 | N22 | C23 | H13 | 180.0° | 90.0° |
| C20 | N22 | C23 | H14 | 60.0° | 150.0° |
| C20 | N22 | C23 | H15 | 60.0° | 30.0° |
| N22 | C24 | H5 | H6 | 120.0° | 120.0° |
| N22 | C24 | H5 | H7 | 120.0° | 120.1° |
| N22 | C24 | H6 | H7 | 120.0° | 120.0° |
| C24 | N22 | C23 | H13 | 0.0° | 90.0° |
| C24 | N22 | C23 | H14 | 120.0° | 30.0° |
| C24 | N22 | C23 | H15 | 120.0° | 150.0° |
| C23 | N22 | C24 | H5 | 0.0° | 90.0° |
| C23 | N22 | C24 | H6 | 120.0° | 30.0° |
| C23 | N22 | C24 | H7 | 120.0° | 150.0° |
| N22 | C23 | H13 | H14 | 120.0° | 120.0° |
| N22 | C23 | H13 | H15 | 120.0° | 120.1° |
| N22 | C23 | H14 | H15 | 120.0° | 120.1° |
| H2 | C10 | C9 | H16 | 141.2° | 145.2° |
| H2 | C10 | C9 | H17 | 0.1° | 0.0° |
| H3 | C10 | C9 | H16 | 0.1° | 0.0° |
| H3 | C10 | C9 | H17 | 141.2° | 145.2° |
| H4 | C15 | C14 | H12 | 2.1° | 0.1° |
| H5 | C24 | H6 | H7 | 120.0° | 119.9° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H13 | C23 | H14 | H15 | 120.0° | 119.9° |
