4VW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C13 | sing | 1.47Å | 1.46Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C14 | sing | 1.47Å | 1.50Å | |
| C9 | C18 | sing | 1.51Å | 1.50Å | |
| C10 | N23 | sing | 1.39Å | 1.40Å | |
| C11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | O28 | sing | 1.36Å | 1.37Å | |
| C12 | O29 | sing | 1.36Å | 1.37Å | |
| C13 | N24 | sing | 1.35Å | 1.38Å | |
| C13 | O26 | doub | 1.22Å | 1.22Å | |
| C14 | O25 | sing | 1.35Å | 1.27Å | |
| C14 | O27 | doub | 1.22Å | 1.26Å | |
| C15 | O28 | sing | 1.44Å | 1.43Å | |
| C15 | O29 | sing | 1.44Å | 1.44Å | |
| C16 | C21 | sing | 1.53Å | 1.51Å | |
| C17 | C21 | sing | 1.53Å | 1.52Å | |
| C18 | C22 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C22 | sing | 1.53Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | N24 | sing | 1.46Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N23 | H232 | sing | 0.97Å | 1.00Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C7 | 118.7° | 119.9° |
| C1 | C4 | C10 | 120.4° | 120.0° |
| C4 | C1 | H1 | 120.7° | 120.0° |
| C1 | C4 | H4 | 119.8° | 120.0° |
| C1 | C7 | C2 | 121.6° | 119.9° |
| C1 | C7 | C13 | 120.3° | 120.0° |
| C7 | C1 | H1 | 120.7° | 120.1° |
| C5 | C2 | C7 | 119.3° | 119.9° |
| C2 | C5 | C10 | 120.1° | 120.0° |
| C5 | C2 | H2 | 120.4° | 120.0° |
| C2 | C5 | H5 | 120.0° | 120.0° |
| C2 | C7 | C13 | 118.2° | 120.1° |
| C7 | C2 | H2 | 120.4° | 120.1° |
| C6 | C3 | C9 | 122.0° | 120.3° |
| C3 | C6 | C11 | 117.1° | 120.4° |
| C6 | C3 | H3 | 119.0° | 119.8° |
| C3 | C6 | H6 | 121.4° | 119.8° |
| C3 | C9 | C8 | 120.2° | 120.0° |
| C3 | C9 | C18 | 116.7° | 120.0° |
| C9 | C3 | H3 | 119.0° | 119.8° |
| C4 | C10 | C5 | 119.9° | 120.2° |
| C4 | C10 | N23 | 120.9° | 119.9° |
| C10 | C4 | H4 | 119.8° | 120.0° |
| C5 | C10 | N23 | 119.2° | 119.9° |
| C10 | C5 | H5 | 119.9° | 120.0° |
| C6 | C11 | C12 | 121.3° | 119.9° |
| C6 | C11 | O28 | 125.9° | 131.6° |
| C11 | C6 | H6 | 121.4° | 119.8° |
| C7 | C13 | N24 | 114.0° | 120.0° |
| C7 | C13 | O26 | 118.6° | 120.0° |
| C9 | C8 | C12 | 116.6° | 119.7° |
| C9 | C8 | C14 | 125.1° | 120.2° |
| C8 | C9 | C18 | 123.0° | 120.0° |
| C12 | C8 | C14 | 118.2° | 120.2° |
| C8 | C12 | C11 | 122.7° | 119.7° |
| C8 | C12 | O29 | 126.0° | 131.6° |
| C8 | C14 | O25 | 117.8° | 120.0° |
| C8 | C14 | O27 | 117.8° | 120.0° |
| C9 | C18 | C22 | 114.5° | 109.5° |
| C9 | C18 | H181 | 108.2° | 109.5° |
| C9 | C18 | H182 | 108.2° | 109.5° |
| C10 | N23 | H231 | 109.5° | 120.0° |
| C10 | N23 | H232 | 109.5° | 120.0° |
| C12 | C11 | O28 | 112.8° | 108.5° |
| C11 | C12 | O29 | 111.3° | 108.7° |
| C11 | O28 | C15 | 97.6° | 105.5° |
| C12 | O29 | C15 | 98.2° | 105.5° |
| N24 | C13 | O26 | 127.4° | 120.0° |
| C13 | N24 | C20 | 119.1° | 120.0° |
| C13 | N24 | H24 | 120.4° | 120.0° |
| O25 | C14 | O27 | 124.4° | 120.0° |
| C14 | O25 | H25 | 109.5° | 117.0° |
| O28 | C15 | O29 | 112.5° | 103.7° |
| O28 | C15 | H151 | 108.7° | 110.6° |
| O28 | C15 | H152 | 108.8° | 110.5° |
| O29 | C15 | H151 | 108.7° | 110.6° |
| O29 | C15 | H152 | 108.7° | 110.5° |
| C16 | C21 | C17 | 110.2° | 109.5° |
| C16 | C21 | C19 | 111.8° | 109.5° |
| C21 | C16 | H161 | 109.5° | 109.4° |
| C21 | C16 | H162 | 109.5° | 109.5° |
| C21 | C16 | H163 | 109.5° | 109.4° |
| C16 | C21 | H21 | 108.6° | 109.5° |
| C17 | C21 | C19 | 109.4° | 109.5° |
| C17 | C21 | H21 | 108.5° | 109.5° |
| C21 | C17 | H171 | 109.5° | 109.4° |
| C21 | C17 | H172 | 109.5° | 109.4° |
| C21 | C17 | H173 | 109.5° | 109.4° |
| C18 | C22 | C19 | 110.9° | 109.5° |
| C18 | C22 | C20 | 109.8° | 109.4° |
| C22 | C18 | H181 | 108.2° | 109.5° |
| C22 | C18 | H182 | 108.2° | 109.4° |
| C18 | C22 | H22 | 109.2° | 109.5° |
| C21 | C19 | C22 | 114.8° | 109.5° |
| C19 | C21 | H21 | 108.4° | 109.4° |
| C21 | C19 | H191 | 108.1° | 109.4° |
| C21 | C19 | H192 | 108.1° | 109.5° |
| C19 | C22 | C20 | 108.4° | 109.5° |
| C19 | C22 | H22 | 109.2° | 109.5° |
| C22 | C19 | H191 | 108.1° | 109.5° |
| C22 | C19 | H192 | 108.1° | 109.5° |
| C22 | C20 | N24 | 112.6° | 109.5° |
| C20 | C22 | H22 | 109.3° | 109.4° |
| C22 | C20 | H201 | 108.7° | 109.5° |
| C22 | C20 | H202 | 108.7° | 109.5° |
| C20 | N24 | H24 | 120.4° | 119.9° |
| N24 | C20 | H201 | 108.7° | 109.5° |
| N24 | C20 | H202 | 108.7° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H231 | N23 | H232 | 109.5° | 120.1° |
| H151 | C15 | H152 | 109.5° | 110.7° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C7 | H1 | 180.0° | 179.7° |
| C4 | C1 | C7 | C2 | 0.1° | 0.0° |
| C1 | C4 | C10 | H4 | 180.0° | 180.0° |
| C1 | C4 | C10 | C5 | 0.1° | 0.0° |
| C4 | C1 | C7 | C13 | 179.7° | 180.0° |
| C1 | C4 | C10 | N23 | 179.9° | 179.9° |
| C1 | C7 | C2 | C5 | 0.2° | 0.0° |
| C1 | C7 | C2 | C13 | 179.6° | 180.0° |
| C7 | C1 | C4 | C10 | 0.1° | 0.0° |
| C1 | C7 | C13 | N24 | 112.6° | 180.0° |
| C1 | C7 | C13 | O26 | 68.1° | 0.0° |
| C7 | C1 | C4 | H4 | 180.0° | 180.0° |
| C1 | C7 | C2 | H2 | 179.8° | 180.0° |
| C5 | C2 | C7 | H2 | 180.0° | 180.0° |
| C2 | C5 | C10 | C4 | 0.0° | 0.0° |
| C2 | C5 | C10 | H5 | 180.0° | 180.0° |
| C5 | C2 | C7 | C13 | 179.8° | 180.0° |
| C2 | C5 | C10 | N23 | 179.8° | 179.9° |
| C7 | C2 | C5 | C10 | 0.1° | 0.0° |
| C2 | C7 | C13 | N24 | 67.8° | 0.0° |
| C2 | C7 | C13 | O26 | 111.5° | 180.0° |
| C2 | C7 | C1 | H1 | 179.9° | 179.7° |
| C7 | C2 | C5 | H5 | 179.9° | 180.0° |
| C6 | C3 | C9 | H3 | 180.0° | 179.7° |
| C3 | C6 | C11 | H6 | 180.0° | 180.0° |
| C6 | C3 | C9 | C8 | 0.8° | 0.0° |
| C6 | C3 | C9 | C18 | 179.2° | 180.0° |
| C3 | C6 | C11 | C12 | 0.4° | 0.0° |
| C3 | C6 | C11 | O28 | 179.2° | 180.0° |
| C9 | C3 | C6 | C11 | 0.7° | 0.0° |
| C3 | C9 | C8 | C18 | 178.3° | 180.0° |
| C3 | C9 | C8 | C12 | 0.5° | 0.0° |
| C3 | C9 | C8 | C14 | 179.5° | 180.0° |
| C3 | C9 | C18 | C22 | 52.9° | 95.1° |
| C9 | C3 | C6 | H6 | 179.3° | 180.0° |
| C3 | C9 | C18 | H181 | 173.6° | 24.9° |
| C3 | C9 | C18 | H182 | 67.8° | 144.9° |
| C4 | C10 | C5 | N23 | 179.8° | 180.0° |
| C10 | C4 | C1 | H1 | 180.0° | 179.7° |
| C4 | C10 | C5 | H5 | 180.0° | 180.0° |
| C4 | C10 | N23 | H231 | 180.0° | 0.1° |
| C4 | C10 | N23 | H232 | 60.0° | 180.0° |
| C5 | C10 | C4 | H4 | 179.9° | 180.0° |
| C10 | C5 | C2 | H2 | 179.9° | 180.0° |
| C5 | C10 | N23 | H231 | 0.2° | 180.0° |
| C5 | C10 | N23 | H232 | 119.8° | 0.0° |
| C6 | C11 | C12 | C8 | 0.2° | 0.1° |
| C6 | C11 | C12 | O28 | 179.6° | 180.0° |
| C6 | C11 | C12 | O29 | 179.7° | 180.0° |
| C6 | C11 | O28 | C15 | 163.7° | 162.7° |
| C11 | C6 | C3 | H3 | 179.3° | 179.7° |
| C7 | C13 | N24 | O26 | 179.2° | 180.0° |
| C7 | C13 | N24 | C20 | 175.6° | 180.0° |
| C13 | C7 | C1 | H1 | 0.2° | 0.3° |
| C13 | C7 | C2 | H2 | 0.2° | 0.0° |
| C7 | C13 | N24 | H24 | 4.4° | 0.0° |
| C9 | C8 | C12 | C14 | 180.0° | 179.9° |
| C9 | C8 | C12 | C11 | 0.3° | 0.1° |
| C9 | C8 | C12 | O29 | 179.7° | 180.0° |
| C9 | C8 | C14 | O25 | 132.9° | 94.9° |
| C9 | C8 | C14 | O27 | 48.8° | 85.1° |
| C8 | C9 | C18 | C22 | 128.8° | 84.9° |
| C8 | C9 | C3 | H3 | 179.3° | 179.7° |
| C8 | C9 | C18 | H181 | 8.0° | 155.1° |
| C8 | C9 | C18 | H182 | 110.5° | 35.1° |
| C12 | C8 | C9 | C18 | 178.8° | 179.9° |
| C8 | C12 | C11 | O29 | 179.5° | 179.9° |
| C8 | C12 | C11 | O28 | 179.4° | 180.0° |
| C12 | C8 | C14 | O25 | 47.2° | 85.0° |
| C12 | C8 | C14 | O27 | 131.2° | 95.0° |
| C8 | C12 | O29 | C15 | 163.5° | 162.8° |
| C14 | C8 | C9 | C18 | 1.3° | 0.0° |
| C14 | C8 | C12 | C11 | 179.8° | 180.0° |
| C14 | C8 | C12 | O29 | 0.4° | 0.1° |
| C8 | C14 | O25 | O27 | 178.3° | 180.0° |
| C8 | C14 | O25 | H25 | 178.3° | 174.9° |
| C9 | C18 | C22 | H181 | 120.7° | 120.0° |
| C9 | C18 | C22 | H182 | 120.7° | 120.0° |
| C9 | C18 | C22 | C19 | 175.4° | 174.5° |
| C9 | C18 | C22 | C20 | 64.8° | 65.5° |
| C18 | C9 | C3 | H3 | 0.9° | 0.3° |
| C9 | C18 | H181 | H182 | 117.7° | 120.0° |
| C9 | C18 | C22 | H22 | 55.0° | 54.5° |
| N23 | C10 | C4 | H4 | 0.1° | 0.1° |
| N23 | C10 | C5 | H5 | 0.2° | 0.0° |
| C10 | N23 | H231 | H232 | 120.0° | 179.9° |
| C12 | C11 | O28 | C15 | 15.9° | 17.2° |
| C11 | C12 | O29 | C15 | 16.0° | 17.3° |
| C12 | C11 | C6 | H6 | 179.6° | 180.0° |
| O28 | C11 | C12 | O29 | 0.1° | 0.0° |
| C11 | O28 | C15 | O29 | 27.1° | 27.1° |
| O28 | C11 | C6 | H6 | 0.8° | 0.0° |
| C11 | O28 | C15 | H151 | 147.6° | 145.6° |
| C11 | O28 | C15 | H152 | 93.3° | 91.4° |
| C12 | O29 | C15 | O28 | 27.4° | 27.1° |
| C12 | O29 | C15 | H151 | 147.8° | 145.7° |
| C12 | O29 | C15 | H152 | 93.1° | 91.4° |
| C13 | N24 | C20 | C22 | 127.1° | 173.0° |
| C13 | N24 | C20 | H24 | 180.0° | 179.9° |
| C13 | N24 | C20 | H201 | 6.6° | 67.0° |
| C13 | N24 | C20 | H202 | 112.5° | 53.0° |
| O26 | C13 | N24 | C20 | 3.6° | 0.0° |
| O26 | C13 | N24 | H24 | 176.4° | 180.0° |
| O27 | C14 | O25 | H25 | 0.0° | 5.1° |
| O28 | C15 | O29 | H151 | 120.4° | 118.6° |
| O28 | C15 | O29 | H152 | 120.5° | 118.5° |
| O28 | C15 | H151 | H152 | 118.7° | 122.9° |
| O29 | C15 | H151 | H152 | 118.6° | 122.8° |
| C16 | C21 | C17 | C19 | 123.3° | 120.0° |
| C16 | C21 | C17 | H21 | 118.7° | 120.0° |
| C16 | C21 | C19 | H21 | 119.6° | 120.0° |
| C16 | C21 | C19 | C22 | 60.1° | 177.6° |
| C21 | C16 | H161 | H162 | 120.0° | 120.0° |
| C21 | C16 | H161 | H163 | 120.0° | 119.9° |
| C21 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C21 | C17 | H171 | 180.0° | 175.4° |
| C16 | C21 | C17 | H172 | 60.0° | 55.5° |
| C16 | C21 | C17 | H173 | 60.0° | 64.6° |
| C16 | C21 | C19 | H191 | 179.1° | 62.5° |
| C16 | C21 | C19 | H192 | 60.6° | 57.5° |
| C17 | C21 | C19 | H21 | 118.1° | 120.0° |
| C17 | C21 | C19 | C22 | 177.5° | 62.4° |
| C17 | C21 | C16 | H161 | 180.0° | 55.1° |
| C17 | C21 | C16 | H162 | 60.0° | 175.1° |
| C17 | C21 | C16 | H163 | 60.0° | 64.9° |
| C21 | C17 | H171 | H172 | 120.0° | 119.9° |
| C21 | C17 | H171 | H173 | 120.0° | 120.0° |
| C21 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C21 | C19 | H191 | 56.7° | 57.5° |
| C17 | C21 | C19 | H192 | 61.7° | 177.5° |
| C18 | C22 | C19 | C21 | 56.4° | 172.7° |
| C18 | C22 | C19 | C20 | 120.7° | 120.0° |
| C18 | C22 | C19 | H22 | 120.4° | 120.0° |
| C18 | C22 | C20 | H22 | 119.8° | 120.0° |
| C18 | C22 | C20 | N24 | 54.2° | 170.6° |
| C22 | C18 | H181 | H182 | 117.7° | 120.0° |
| C18 | C22 | C19 | H191 | 64.4° | 52.7° |
| C18 | C22 | C19 | H192 | 177.2° | 67.3° |
| C18 | C22 | C20 | H201 | 174.7° | 50.6° |
| C18 | C22 | C20 | H202 | 66.3° | 69.4° |
| C21 | C19 | C22 | H191 | 120.8° | 119.9° |
| C21 | C19 | C22 | H192 | 120.8° | 120.0° |
| C21 | C19 | C22 | C20 | 177.1° | 67.3° |
| C19 | C21 | C16 | H161 | 58.2° | 175.1° |
| C19 | C21 | C16 | H162 | 61.8° | 64.9° |
| C19 | C21 | C16 | H163 | 178.2° | 55.1° |
| C19 | C21 | C17 | H171 | 56.7° | 64.5° |
| C19 | C21 | C17 | H172 | 176.7° | 175.5° |
| C19 | C21 | C17 | H173 | 63.3° | 55.5° |
| C21 | C19 | C22 | H22 | 64.0° | 52.6° |
| C21 | C19 | H191 | H192 | 117.6° | 120.0° |
| C19 | C22 | C20 | H22 | 118.9° | 120.0° |
| C19 | C22 | C20 | N24 | 67.2° | 69.4° |
| C19 | C22 | C18 | H181 | 63.9° | 65.5° |
| C19 | C22 | C18 | H182 | 54.7° | 54.5° |
| C22 | C19 | C21 | H21 | 59.5° | 57.6° |
| C22 | C19 | H191 | H192 | 117.5° | 120.0° |
| C19 | C22 | C20 | H201 | 53.3° | 170.6° |
| C19 | C22 | C20 | H202 | 172.4° | 50.6° |
| C22 | C20 | N24 | H201 | 120.5° | 120.0° |
| C22 | C20 | N24 | H202 | 120.4° | 120.0° |
| C20 | C22 | C18 | H181 | 55.9° | 54.5° |
| C20 | C22 | C18 | H182 | 174.5° | 174.5° |
| C22 | C20 | N24 | H24 | 52.9° | 7.1° |
| C20 | C22 | C19 | H191 | 56.2° | 172.7° |
| C20 | C22 | C19 | H192 | 62.2° | 52.7° |
| C22 | C20 | H201 | H202 | 118.5° | 120.0° |
| N24 | C20 | C22 | H22 | 174.0° | 50.7° |
| N24 | C20 | H201 | H202 | 118.6° | 120.0° |
| H1 | C1 | C4 | H4 | 0.0° | 0.3° |
| H2 | C2 | C5 | H5 | 0.1° | 0.0° |
| H3 | C3 | C6 | H6 | 0.7° | 0.3° |
| H181 | C18 | C22 | H22 | 175.8° | 174.5° |
| H182 | C18 | C22 | H22 | 65.7° | 65.5° |
| H24 | N24 | C20 | H201 | 173.4° | 112.9° |
| H24 | N24 | C20 | H202 | 67.5° | 127.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H161 | C16 | C21 | H21 | 61.4° | 65.0° |
| H162 | C16 | C21 | H21 | 178.6° | 55.1° |
| H163 | C16 | C21 | H21 | 58.6° | 175.1° |
| H21 | C21 | C17 | H171 | 61.3° | 55.4° |
| H21 | C21 | C17 | H172 | 58.7° | 64.5° |
| H21 | C21 | C17 | H173 | 178.7° | 175.4° |
| H21 | C21 | C19 | H191 | 61.3° | 177.6° |
| H21 | C21 | C19 | H192 | 179.8° | 62.5° |
| H171 | C17 | H172 | H173 | 120.0° | 120.1° |
| H22 | C22 | C19 | H191 | 175.2° | 67.3° |
| H22 | C22 | C19 | H192 | 56.8° | 172.7° |
| H22 | C22 | C20 | H201 | 65.5° | 69.4° |
| H22 | C22 | C20 | H202 | 53.5° | 170.6° |
