S3G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C1 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C5 | N22 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | C13 | sing | 1.47Å | 1.49Å | |
| C9 | C17 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C10 | O27 | sing | 1.37Å | 1.36Å | |
| C11 | O28 | sing | 1.36Å | 1.37Å | |
| C12 | N23 | sing | 1.35Å | 1.38Å | |
| C12 | O25 | doub | 1.22Å | 1.22Å | |
| C13 | O24 | sing | 1.35Å | 1.27Å | |
| C13 | O26 | doub | 1.21Å | 1.26Å | |
| C14 | O27 | sing | 1.44Å | 1.43Å | |
| C14 | O28 | sing | 1.44Å | 1.44Å | |
| C15 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C21 | sing | 1.53Å | 1.51Å | |
| C18 | C20 | sing | 1.53Å | 1.53Å | |
| C18 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | N23 | sing | 1.46Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | 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 | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 122.0° | 120.4° |
| C1 | C2 | C10 | 116.9° | 120.4° |
| C2 | C1 | H1 | 119.0° | 119.8° |
| C1 | C2 | H2 | 121.5° | 119.8° |
| C1 | C9 | C8 | 120.3° | 119.9° |
| C1 | C9 | C17 | 117.5° | 120.0° |
| C9 | C1 | H1 | 119.0° | 119.8° |
| C2 | C10 | C11 | 121.5° | 120.0° |
| C2 | C10 | O27 | 125.9° | 131.5° |
| C10 | C2 | H2 | 121.5° | 119.9° |
| C5 | C3 | C7 | 117.4° | 119.1° |
| C3 | C5 | N22 | 124.7° | 120.9° |
| C5 | C3 | H3 | 121.3° | 120.5° |
| C3 | C5 | H5 | 117.6° | 119.6° |
| C3 | C7 | C4 | 120.1° | 118.1° |
| C3 | C7 | C12 | 120.2° | 121.0° |
| C7 | C3 | H3 | 121.3° | 120.5° |
| C6 | C4 | C7 | 117.6° | 119.0° |
| C4 | C6 | N22 | 124.6° | 120.9° |
| C6 | C4 | H4 | 121.2° | 120.4° |
| C4 | C6 | H6 | 117.7° | 119.6° |
| C4 | C7 | C12 | 119.7° | 120.9° |
| C7 | C4 | H4 | 121.2° | 120.6° |
| C5 | N22 | C6 | 115.6° | 122.0° |
| N22 | C5 | H5 | 117.6° | 119.5° |
| N22 | C6 | H6 | 117.7° | 119.5° |
| C7 | C12 | N23 | 113.5° | 120.0° |
| C7 | C12 | O25 | 119.6° | 120.0° |
| C9 | C8 | C11 | 116.5° | 119.7° |
| C9 | C8 | C13 | 125.7° | 120.1° |
| C8 | C9 | C17 | 122.2° | 120.0° |
| C11 | C8 | C13 | 117.8° | 120.2° |
| C8 | C11 | C10 | 122.8° | 119.7° |
| C8 | C11 | O28 | 125.4° | 131.6° |
| C8 | C13 | O24 | 117.7° | 120.0° |
| C8 | C13 | O26 | 117.5° | 120.0° |
| C9 | C17 | C21 | 115.0° | 109.4° |
| C9 | C17 | H171 | 108.1° | 109.4° |
| C9 | C17 | H172 | 108.1° | 109.4° |
| C11 | C10 | O27 | 112.6° | 108.6° |
| C10 | C11 | O28 | 111.8° | 108.7° |
| C10 | O27 | C14 | 98.9° | 105.5° |
| C11 | O28 | C14 | 98.9° | 105.5° |
| N23 | C12 | O25 | 126.8° | 120.0° |
| C12 | N23 | C19 | 120.4° | 120.0° |
| C12 | N23 | H23 | 119.8° | 120.0° |
| O24 | C13 | O26 | 124.8° | 120.0° |
| C13 | O24 | H24 | 109.5° | 117.0° |
| O27 | C14 | O28 | 113.2° | 103.7° |
| O27 | C14 | H141 | 108.5° | 110.6° |
| O27 | C14 | H142 | 108.5° | 110.5° |
| O28 | C14 | H141 | 108.5° | 110.6° |
| O28 | C14 | H142 | 108.5° | 110.5° |
| C15 | C20 | C16 | 109.9° | 109.5° |
| C15 | C20 | C18 | 112.9° | 109.5° |
| C20 | C15 | H151 | 109.5° | 109.5° |
| C20 | C15 | H152 | 109.5° | 109.5° |
| C20 | C15 | H153 | 109.5° | 109.5° |
| C15 | C20 | H20 | 108.6° | 109.5° |
| C16 | C20 | C18 | 108.4° | 109.5° |
| C16 | C20 | H20 | 108.5° | 109.5° |
| C20 | C16 | H161 | 109.5° | 109.5° |
| C20 | C16 | H162 | 109.5° | 109.4° |
| C20 | C16 | H163 | 109.5° | 109.4° |
| C17 | C21 | C18 | 109.7° | 109.5° |
| C17 | C21 | C19 | 109.4° | 109.5° |
| C21 | C17 | H171 | 108.1° | 109.5° |
| C21 | C17 | H172 | 108.1° | 109.5° |
| C17 | C21 | H21 | 109.4° | 109.5° |
| C20 | C18 | C21 | 115.5° | 109.5° |
| C18 | C20 | H20 | 108.4° | 109.5° |
| C20 | C18 | H181 | 107.9° | 109.5° |
| C20 | C18 | H182 | 107.9° | 109.5° |
| C18 | C21 | C19 | 109.8° | 109.5° |
| C18 | C21 | H21 | 109.2° | 109.5° |
| C21 | C18 | H181 | 107.9° | 109.5° |
| C21 | C18 | H182 | 107.9° | 109.5° |
| C21 | C19 | N23 | 112.2° | 109.5° |
| C19 | C21 | H21 | 109.3° | 109.5° |
| C21 | C19 | H191 | 108.8° | 109.5° |
| C21 | C19 | H192 | 108.8° | 109.5° |
| C19 | N23 | H23 | 119.8° | 120.0° |
| N23 | C19 | H191 | 108.8° | 109.5° |
| N23 | C19 | H192 | 108.8° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H141 | C14 | H142 | 109.5° | 110.7° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | H1 | 180.0° | 179.7° |
| C1 | C2 | C10 | H2 | 180.0° | 180.0° |
| C2 | C1 | C9 | C8 | 0.4° | 0.0° |
| C2 | C1 | C9 | C17 | 178.7° | 180.0° |
| C1 | C2 | C10 | C11 | 0.1° | 0.0° |
| C1 | C2 | C10 | O27 | 179.4° | 180.0° |
| C9 | C1 | C2 | C10 | 0.2° | 0.0° |
| C1 | C9 | C8 | C17 | 178.2° | 180.0° |
| C1 | C9 | C8 | C11 | 0.5° | 0.1° |
| C1 | C9 | C8 | C13 | 179.8° | 180.0° |
| C1 | C9 | C17 | C21 | 51.2° | 95.2° |
| C9 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C9 | C17 | H171 | 172.1° | 24.8° |
| C1 | C9 | C17 | H172 | 69.6° | 144.9° |
| C2 | C10 | C11 | C8 | 0.2° | 0.0° |
| C2 | C10 | C11 | O27 | 179.6° | 180.0° |
| C2 | C10 | C11 | O28 | 179.7° | 180.0° |
| C2 | C10 | O27 | C14 | 167.1° | 162.8° |
| C10 | C2 | C1 | H1 | 179.8° | 179.7° |
| C5 | C3 | C7 | H3 | 180.0° | 179.7° |
| C5 | C3 | C7 | C4 | 0.1° | 0.0° |
| C3 | C5 | N22 | H5 | 180.0° | 180.0° |
| C3 | C5 | N22 | C6 | 0.1° | 0.0° |
| C5 | C3 | C7 | C12 | 179.9° | 180.0° |
| C3 | C7 | C4 | C6 | 0.1° | 0.0° |
| C3 | C7 | C4 | C12 | 180.0° | 180.0° |
| C7 | C3 | C5 | N22 | 0.1° | 0.0° |
| C3 | C7 | C12 | N23 | 70.7° | 180.0° |
| C3 | C7 | C12 | O25 | 109.8° | 0.0° |
| C7 | C3 | C5 | H5 | 180.0° | 180.0° |
| C3 | C7 | C4 | H4 | 179.9° | 179.9° |
| C6 | C4 | C7 | H4 | 180.0° | 179.9° |
| C4 | C6 | N22 | C5 | 0.1° | 0.0° |
| C4 | C6 | N22 | H6 | 180.0° | 180.0° |
| C6 | C4 | C7 | C12 | 179.9° | 180.0° |
| C7 | C4 | C6 | N22 | 0.1° | 0.0° |
| C4 | C7 | C12 | N23 | 109.3° | 0.0° |
| C4 | C7 | C12 | O25 | 70.2° | 180.0° |
| C4 | C7 | C3 | H3 | 179.9° | 179.7° |
| C7 | C4 | C6 | H6 | 179.9° | 180.0° |
| N22 | C5 | C3 | H3 | 179.9° | 179.7° |
| C5 | N22 | C6 | H6 | 179.9° | 180.0° |
| C6 | N22 | C5 | H5 | 179.9° | 180.0° |
| N22 | C6 | C4 | H4 | 180.0° | 180.0° |
| C7 | C12 | N23 | O25 | 179.5° | 180.0° |
| C7 | C12 | N23 | C19 | 171.6° | 180.0° |
| C12 | C7 | C3 | H3 | 0.1° | 0.3° |
| C12 | C7 | C4 | H4 | 0.1° | 0.1° |
| C7 | C12 | N23 | H23 | 8.4° | 0.0° |
| C9 | C8 | C11 | C13 | 179.7° | 179.9° |
| C9 | C8 | C11 | C10 | 0.4° | 0.0° |
| C9 | C8 | C11 | O28 | 179.8° | 180.0° |
| C9 | C8 | C13 | O24 | 132.2° | 94.9° |
| C9 | C8 | C13 | O26 | 49.7° | 85.1° |
| C8 | C9 | C17 | C21 | 130.5° | 84.9° |
| C8 | C9 | C1 | H1 | 179.5° | 179.7° |
| C8 | C9 | C17 | H171 | 9.7° | 155.2° |
| C8 | C9 | C17 | H172 | 108.6° | 35.1° |
| C11 | C8 | C9 | C17 | 178.7° | 180.0° |
| C8 | C11 | C10 | O28 | 179.4° | 180.0° |
| C8 | C11 | C10 | O27 | 179.4° | 180.0° |
| C11 | C8 | C13 | O24 | 48.1° | 85.0° |
| C11 | C8 | C13 | O26 | 130.0° | 94.9° |
| C8 | C11 | O28 | C14 | 166.9° | 162.8° |
| C13 | C8 | C9 | C17 | 1.6° | 0.0° |
| C13 | C8 | C11 | C10 | 179.9° | 180.0° |
| C13 | C8 | C11 | O28 | 0.5° | 0.0° |
| C8 | C13 | O24 | O26 | 177.9° | 180.0° |
| C8 | C13 | O24 | H24 | 177.9° | 175.0° |
| C9 | C17 | C21 | H171 | 120.8° | 119.9° |
| C9 | C17 | C21 | H172 | 120.8° | 120.0° |
| C9 | C17 | C21 | C18 | 171.7° | 174.5° |
| C9 | C17 | C21 | C19 | 67.7° | 65.5° |
| C17 | C9 | C1 | H1 | 1.3° | 0.3° |
| C9 | C17 | H171 | H172 | 117.5° | 120.0° |
| C9 | C17 | C21 | H21 | 52.0° | 54.5° |
| C11 | C10 | O27 | C14 | 12.5° | 17.2° |
| C10 | C11 | O28 | C14 | 12.5° | 17.2° |
| C11 | C10 | C2 | H2 | 179.9° | 180.0° |
| O27 | C10 | C11 | O28 | 0.1° | 0.0° |
| C10 | O27 | C14 | O28 | 21.3° | 27.0° |
| O27 | C10 | C2 | H2 | 0.6° | 0.0° |
| C10 | O27 | C14 | H141 | 141.9° | 145.6° |
| C10 | O27 | C14 | H142 | 99.2° | 91.5° |
| C11 | O28 | C14 | O27 | 21.4° | 27.0° |
| C11 | O28 | C14 | H141 | 142.0° | 145.6° |
| C11 | O28 | C14 | H142 | 99.1° | 91.4° |
| C12 | N23 | C19 | C21 | 111.7° | 173.0° |
| C12 | N23 | C19 | H23 | 180.0° | 180.0° |
| C12 | N23 | C19 | H191 | 8.7° | 67.0° |
| C12 | N23 | C19 | H192 | 127.9° | 53.0° |
| O25 | C12 | N23 | C19 | 7.8° | 0.0° |
| O25 | C12 | N23 | H23 | 172.1° | 179.9° |
| O26 | C13 | O24 | H24 | 0.0° | 5.0° |
| O27 | C14 | O28 | H141 | 120.6° | 118.6° |
| O27 | C14 | O28 | H142 | 120.5° | 118.5° |
| O27 | C14 | H141 | H142 | 118.3° | 122.8° |
| O28 | C14 | H141 | H142 | 118.3° | 122.9° |
| C15 | C20 | C16 | C18 | 123.8° | 120.0° |
| C15 | C20 | C16 | H20 | 118.6° | 120.0° |
| C15 | C20 | C18 | H20 | 120.4° | 120.0° |
| C15 | C20 | C18 | C21 | 54.4° | 177.6° |
| C20 | C15 | H151 | H152 | 120.0° | 120.0° |
| C20 | C15 | H151 | H153 | 120.0° | 120.1° |
| C20 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C20 | C16 | H161 | 180.0° | 64.6° |
| C15 | C20 | C16 | H162 | 60.0° | 175.4° |
| C15 | C20 | C16 | H163 | 60.0° | 55.5° |
| C15 | C20 | C18 | H181 | 175.3° | 62.4° |
| C15 | C20 | C18 | H182 | 66.5° | 57.6° |
| C16 | C20 | C18 | H20 | 117.7° | 120.0° |
| C16 | C20 | C18 | C21 | 176.4° | 62.4° |
| C16 | C20 | C15 | H151 | 180.0° | 55.1° |
| C16 | C20 | C15 | H152 | 60.0° | 175.1° |
| C16 | C20 | C15 | H153 | 60.0° | 64.9° |
| C20 | C16 | H161 | H162 | 120.0° | 120.0° |
| C20 | C16 | H161 | H163 | 120.0° | 120.0° |
| C20 | C16 | H162 | H163 | 120.0° | 120.0° |
| C16 | C20 | C18 | H181 | 62.7° | 57.6° |
| C16 | C20 | C18 | H182 | 55.5° | 177.6° |
| C17 | C21 | C18 | C20 | 61.3° | 172.7° |
| C17 | C21 | C18 | C19 | 120.3° | 120.0° |
| C17 | C21 | C18 | H21 | 119.8° | 120.0° |
| C17 | C21 | C19 | H21 | 119.7° | 120.0° |
| C17 | C21 | C19 | N23 | 55.2° | 170.7° |
| C21 | C17 | H171 | H172 | 117.5° | 120.1° |
| C17 | C21 | C18 | H181 | 59.6° | 52.7° |
| C17 | C21 | C18 | H182 | 177.8° | 67.2° |
| C17 | C21 | C19 | H191 | 175.6° | 50.6° |
| C17 | C21 | C19 | H192 | 65.2° | 69.3° |
| C20 | C18 | C21 | H181 | 120.9° | 120.0° |
| C20 | C18 | C21 | H182 | 120.9° | 120.0° |
| C20 | C18 | C21 | C19 | 178.4° | 67.2° |
| C18 | C20 | C15 | H151 | 58.8° | 175.1° |
| C18 | C20 | C15 | H152 | 61.2° | 64.9° |
| C18 | C20 | C15 | H153 | 178.8° | 55.1° |
| C18 | C20 | C16 | H161 | 56.2° | 55.4° |
| C18 | C20 | C16 | H162 | 176.2° | 64.6° |
| C18 | C20 | C16 | H163 | 63.8° | 175.4° |
| C20 | C18 | C21 | H21 | 58.5° | 52.7° |
| C20 | C18 | H181 | H182 | 117.2° | 120.0° |
| C18 | C21 | C19 | H21 | 119.8° | 120.0° |
| C18 | C21 | C19 | N23 | 65.2° | 69.4° |
| C18 | C21 | C17 | H171 | 67.5° | 65.6° |
| C18 | C21 | C17 | H172 | 50.9° | 54.5° |
| C21 | C18 | C20 | H20 | 66.0° | 57.6° |
| C21 | C18 | H181 | H182 | 117.3° | 120.0° |
| C18 | C21 | C19 | H191 | 55.2° | 170.6° |
| C18 | C21 | C19 | H192 | 174.3° | 50.7° |
| C21 | C19 | N23 | H191 | 120.4° | 120.0° |
| C21 | C19 | N23 | H192 | 120.4° | 120.0° |
| C19 | C21 | C17 | H171 | 53.1° | 54.4° |
| C19 | C21 | C17 | H172 | 171.5° | 174.5° |
| C21 | C19 | N23 | H23 | 68.3° | 7.0° |
| C19 | C21 | C18 | H181 | 60.7° | 172.7° |
| C19 | C21 | C18 | H182 | 57.5° | 52.8° |
| C21 | C19 | H191 | H192 | 118.7° | 120.0° |
| N23 | C19 | C21 | H21 | 174.9° | 50.6° |
| N23 | C19 | H191 | H192 | 118.8° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H3 | C3 | C5 | H5 | 0.0° | 0.3° |
| H4 | C4 | C6 | H6 | 0.0° | 0.1° |
| H171 | C17 | C21 | H21 | 172.8° | 174.4° |
| H172 | C17 | C21 | H21 | 68.9° | 65.5° |
| H23 | N23 | C19 | H191 | 171.3° | 113.0° |
| H23 | N23 | C19 | H192 | 52.1° | 127.0° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
| H151 | C15 | C20 | H20 | 61.5° | 64.9° |
| H152 | C15 | C20 | H20 | 178.5° | 55.1° |
| H153 | C15 | C20 | H20 | 58.6° | 175.0° |
| H20 | C20 | C16 | H161 | 61.4° | 175.4° |
| H20 | C20 | C16 | H162 | 58.6° | 55.4° |
| H20 | C20 | C16 | H163 | 178.6° | 64.6° |
| H20 | C20 | C18 | H181 | 54.9° | 177.6° |
| H20 | C20 | C18 | H182 | 173.2° | 62.4° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H21 | C21 | C18 | H181 | 179.4° | 67.3° |
| H21 | C21 | C18 | H182 | 62.3° | 172.8° |
| H21 | C21 | C19 | H191 | 64.7° | 69.4° |
| H21 | C21 | C19 | H192 | 54.5° | 170.6° |
