3CC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C15 | C11 | sing | 1.53Å | 1.57Å | |
| O3 | C10 | doub | 1.21Å | 1.24Å | |
| C11 | C10 | sing | 1.51Å | 1.57Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C10 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C8 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.54Å | 1.44Å | |
| C8 | C9 | sing | 1.54Å | 1.49Å | |
| C7 | C6 | sing | 1.51Å | 1.46Å | |
| C9 | C5 | sing | 1.51Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.78Å | |
| N1 | S1 | sing | 1.66Å | 1.57Å | |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 112.2° | 109.5° |
| C17 | C16 | H161 | 108.6° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.5° |
| C16 | C15 | C11 | 117.4° | 109.5° |
| C16 | C15 | H151 | 106.9° | 109.4° |
| C16 | C15 | H152 | 105.1° | 109.4° |
| C15 | C16 | H161 | 108.6° | 109.4° |
| C15 | C16 | H162 | 107.9° | 109.4° |
| C15 | C11 | C10 | 110.3° | 109.5° |
| C15 | C11 | C12 | 111.9° | 109.5° |
| C15 | C11 | H11 | 108.2° | 109.5° |
| C11 | C15 | H151 | 106.9° | 109.5° |
| C11 | C15 | H152 | 105.1° | 109.5° |
| O3 | C10 | C11 | 119.3° | 120.0° |
| O3 | C10 | N2 | 115.4° | 120.0° |
| C10 | C11 | C12 | 112.1° | 109.5° |
| C11 | C10 | N2 | 125.3° | 120.0° |
| C10 | C11 | H11 | 107.9° | 109.4° |
| C11 | C12 | C13 | 117.2° | 109.5° |
| C12 | C11 | H11 | 106.2° | 109.5° |
| C11 | C12 | H121 | 107.0° | 109.5° |
| C11 | C12 | H122 | 105.2° | 109.5° |
| C10 | N2 | C8 | 126.1° | 120.0° |
| C10 | N2 | HN2 | 116.9° | 120.0° |
| N2 | C8 | C7 | 111.6° | 110.8° |
| N2 | C8 | C9 | 111.7° | 111.0° |
| N2 | C8 | H8 | 105.3° | 110.9° |
| C8 | N2 | HN2 | 117.0° | 120.0° |
| C12 | C13 | C14 | 111.5° | 109.5° |
| C13 | C12 | H121 | 107.0° | 109.5° |
| C13 | C12 | H122 | 105.2° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C12 | C13 | H132 | 108.3° | 109.5° |
| C7 | C8 | C9 | 105.4° | 102.5° |
| C8 | C7 | C6 | 106.1° | 105.1° |
| C8 | C7 | H71 | 110.6° | 110.3° |
| C8 | C7 | H72 | 111.3° | 110.3° |
| C7 | C8 | H8 | 111.6° | 110.8° |
| C8 | C9 | C5 | 102.9° | 105.3° |
| C9 | C8 | H8 | 111.5° | 110.4° |
| C8 | C9 | H91 | 111.7° | 110.4° |
| C8 | C9 | H92 | 113.1° | 110.3° |
| C7 | C6 | C5 | 107.2° | 109.8° |
| C7 | C6 | C4 | 130.0° | 130.3° |
| C6 | C7 | H71 | 110.6° | 110.4° |
| C6 | C7 | H72 | 111.3° | 110.3° |
| C9 | C5 | C6 | 108.9° | 109.7° |
| C9 | C5 | C1 | 132.5° | 130.4° |
| C5 | C9 | H91 | 111.7° | 109.7° |
| C5 | C9 | H92 | 113.1° | 110.7° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | H132 | 108.3° | 109.4° |
| C13 | C14 | H141 | 109.5° | 109.4° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.4° | 109.5° |
| C5 | C6 | C4 | 122.7° | 119.9° |
| C6 | C5 | C1 | 118.6° | 119.8° |
| C6 | C4 | C3 | 119.2° | 120.2° |
| C6 | C4 | H4 | 120.4° | 119.9° |
| C5 | C1 | C2 | 118.2° | 120.2° |
| C5 | C1 | H1 | 120.9° | 119.9° |
| C4 | C3 | C2 | 119.6° | 119.9° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | H4 | 120.4° | 119.9° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C1 | C2 | S1 | 121.3° | 120.0° |
| C2 | C1 | H1 | 120.9° | 119.9° |
| C3 | C2 | S1 | 117.1° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.1° |
| C2 | S1 | N1 | 110.4° | 107.2° |
| C2 | S1 | O2 | 106.3° | 106.4° |
| C2 | S1 | O1 | 107.0° | 106.5° |
| N1 | S1 | O2 | 108.0° | 106.4° |
| N1 | S1 | O1 | 106.8° | 106.4° |
| S1 | N1 | HN11 | 109.5° | 119.9° |
| S1 | N1 | HN12 | 109.4° | 120.0° |
| O2 | S1 | O1 | 118.3° | 123.1° |
| H71 | C7 | H72 | 106.9° | 110.3° |
| H91 | C9 | H92 | 104.5° | 110.4° |
| HN11 | N1 | HN12 | 109.5° | 120.1° |
| H121 | C12 | H122 | 115.8° | 109.4° |
| H131 | C13 | H132 | 111.1° | 109.5° |
| H141 | C14 | H142 | 109.4° | 109.5° |
| H141 | C14 | H143 | 109.4° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H151 | C15 | H152 | 115.9° | 109.5° |
| H161 | C16 | H162 | 111.6° | 109.5° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H171 | C17 | H173 | 109.4° | 109.4° |
| H172 | C17 | H173 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H161 | 120.0° | 120.0° |
| C17 | C16 | C15 | H162 | 118.8° | 120.0° |
| C17 | C16 | C15 | C11 | 96.1° | 175.0° |
| C17 | C16 | C15 | H151 | 143.9° | 54.9° |
| C17 | C16 | C15 | H152 | 20.2° | 65.0° |
| C17 | C16 | H161 | H162 | 118.9° | 120.1° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C16 | C15 | C11 | H151 | 120.0° | 120.0° |
| C16 | C15 | C11 | H152 | 116.3° | 120.0° |
| C16 | C15 | C11 | C10 | 50.3° | 65.5° |
| C16 | C15 | C11 | C12 | 175.8° | 174.5° |
| C16 | C15 | C11 | H11 | 67.5° | 54.5° |
| C16 | C15 | H151 | H152 | 116.7° | 120.0° |
| C15 | C16 | H161 | H162 | 118.9° | 119.9° |
| C15 | C16 | C17 | H171 | 21.9° | 180.0° |
| C15 | C16 | C17 | H172 | 98.0° | 60.0° |
| C15 | C16 | C17 | H173 | 141.9° | 60.0° |
| C15 | C11 | C10 | O3 | 107.4° | 34.9° |
| C15 | C11 | C10 | C12 | 125.4° | 120.0° |
| C15 | C11 | C10 | H11 | 118.0° | 120.0° |
| C15 | C11 | C12 | H11 | 117.9° | 120.0° |
| C15 | C11 | C10 | N2 | 72.5° | 145.0° |
| C15 | C11 | C12 | C13 | 175.4° | 65.0° |
| C15 | C11 | C12 | H121 | 55.4° | 175.0° |
| C15 | C11 | C12 | H122 | 68.2° | 55.0° |
| C11 | C15 | H151 | H152 | 116.7° | 120.1° |
| C11 | C15 | C16 | H161 | 24.0° | 65.0° |
| C11 | C15 | C16 | H162 | 145.1° | 55.0° |
| O3 | C10 | C11 | N2 | 180.0° | 179.9° |
| O3 | C10 | C11 | C12 | 127.2° | 85.1° |
| O3 | C10 | N2 | C8 | 0.0° | 4.9° |
| O3 | C10 | N2 | HN2 | 180.0° | 175.0° |
| O3 | C10 | C11 | H11 | 10.6° | 154.9° |
| C10 | C11 | C12 | H11 | 117.6° | 120.0° |
| C11 | C10 | N2 | C8 | 180.0° | 175.0° |
| C10 | C11 | C12 | C13 | 50.9° | 175.0° |
| C11 | C10 | N2 | HN2 | 0.0° | 5.1° |
| C10 | C11 | C12 | H121 | 69.1° | 55.0° |
| C10 | C11 | C12 | H122 | 167.3° | 65.0° |
| C10 | C11 | C15 | H151 | 69.7° | 174.6° |
| C10 | C11 | C15 | H152 | 166.6° | 54.5° |
| C12 | C11 | C10 | N2 | 52.8° | 95.1° |
| C11 | C12 | C13 | H121 | 120.0° | 120.0° |
| C11 | C12 | C13 | H122 | 116.4° | 120.1° |
| C11 | C12 | C13 | C14 | 149.5° | 180.0° |
| C11 | C12 | H121 | H122 | 116.8° | 120.0° |
| C11 | C12 | C13 | H131 | 90.5° | 60.0° |
| C11 | C12 | C13 | H132 | 30.3° | 60.0° |
| C12 | C11 | C15 | H151 | 55.8° | 54.6° |
| C12 | C11 | C15 | H152 | 67.9° | 65.5° |
| C10 | N2 | C8 | HN2 | 180.0° | 179.9° |
| C10 | N2 | C8 | C7 | 65.7° | 86.5° |
| C10 | N2 | C8 | C9 | 176.7° | 160.2° |
| C10 | N2 | C8 | H8 | 55.5° | 37.0° |
| N2 | C10 | C11 | H11 | 169.5° | 25.0° |
| N2 | C8 | C7 | C9 | 121.3° | 118.6° |
| N2 | C8 | C7 | H8 | 117.5° | 123.6° |
| N2 | C8 | C9 | H8 | 117.5° | 123.5° |
| N2 | C8 | C7 | C6 | 151.6° | 144.5° |
| N2 | C8 | C9 | C5 | 150.7° | 144.2° |
| N2 | C8 | C7 | H71 | 31.6° | 96.5° |
| N2 | C8 | C7 | H72 | 87.1° | 25.6° |
| N2 | C8 | C9 | H91 | 89.3° | 25.9° |
| N2 | C8 | C9 | H92 | 28.3° | 96.4° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 119.1° | 120.0° |
| C13 | C12 | C11 | H11 | 66.7° | 55.0° |
| C13 | C12 | H121 | H122 | 116.8° | 120.0° |
| C12 | C13 | H131 | H132 | 119.2° | 120.1° |
| C12 | C13 | C14 | H141 | 24.4° | 60.0° |
| C12 | C13 | C14 | H142 | 144.3° | 180.0° |
| C12 | C13 | C14 | H143 | 95.6° | 60.0° |
| C7 | C8 | C9 | H8 | 121.2° | 118.1° |
| C8 | C7 | C6 | H71 | 120.0° | 118.9° |
| C8 | C7 | C6 | H72 | 121.3° | 119.0° |
| C7 | C8 | C9 | C5 | 29.4° | 25.8° |
| C8 | C7 | C6 | C5 | 18.9° | 17.2° |
| C8 | C7 | C6 | C4 | 161.0° | 163.5° |
| C8 | C7 | H71 | H72 | 121.4° | 122.1° |
| C7 | C8 | C9 | H91 | 149.5° | 92.5° |
| C7 | C8 | C9 | H92 | 92.9° | 145.2° |
| C7 | C8 | N2 | HN2 | 114.3° | 93.6° |
| C9 | C8 | C7 | C6 | 30.3° | 26.0° |
| C8 | C9 | C5 | H91 | 120.0° | 118.8° |
| C8 | C9 | C5 | H92 | 122.4° | 119.2° |
| C8 | C9 | C5 | C6 | 18.1° | 16.5° |
| C8 | C9 | C5 | C1 | 161.8° | 162.9° |
| C9 | C8 | C7 | H71 | 89.7° | 145.0° |
| C9 | C8 | C7 | H72 | 151.6° | 93.0° |
| C8 | C9 | H91 | H92 | 122.7° | 122.2° |
| C9 | C8 | N2 | HN2 | 3.3° | 19.7° |
| C7 | C6 | C5 | C9 | 0.0° | 0.5° |
| C7 | C6 | C5 | C4 | 179.9° | 179.4° |
| C7 | C6 | C5 | C1 | 179.9° | 180.0° |
| C7 | C6 | C4 | C3 | 179.9° | 179.6° |
| C7 | C6 | C4 | H4 | 0.1° | 0.5° |
| C6 | C7 | H71 | H72 | 121.4° | 122.2° |
| C6 | C7 | C8 | H8 | 90.9° | 91.9° |
| C9 | C5 | C6 | C1 | 179.9° | 179.5° |
| C9 | C5 | C6 | C4 | 180.0° | 179.9° |
| C9 | C5 | C1 | C2 | 179.9° | 180.0° |
| C9 | C5 | C1 | H1 | 0.1° | 0.3° |
| C5 | C9 | C8 | H8 | 91.8° | 92.4° |
| C5 | C9 | H91 | H92 | 122.7° | 122.2° |
| C14 | C13 | C12 | H121 | 29.5° | 60.0° |
| C14 | C13 | C12 | H122 | 94.1° | 60.0° |
| C14 | C13 | H131 | H132 | 119.2° | 119.9° |
| C13 | C14 | H141 | H142 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C5 | C6 | C4 | C3 | 0.0° | 0.4° |
| C6 | C5 | C1 | C2 | 0.1° | 0.6° |
| C6 | C5 | C1 | H1 | 180.0° | 179.7° |
| C5 | C6 | C4 | H4 | 180.0° | 179.7° |
| C5 | C6 | C7 | H71 | 101.1° | 136.1° |
| C5 | C6 | C7 | H72 | 140.2° | 101.8° |
| C6 | C5 | C9 | H91 | 138.1° | 102.2° |
| C6 | C5 | C9 | H92 | 104.3° | 135.7° |
| C4 | C6 | C5 | C1 | 0.1° | 0.6° |
| C6 | C4 | C3 | H4 | 180.0° | 179.9° |
| C6 | C4 | C3 | C2 | 0.0° | 0.1° |
| C6 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C6 | C7 | H71 | 79.0° | 44.6° |
| C4 | C6 | C7 | H72 | 39.7° | 77.6° |
| C5 | C1 | C2 | H1 | 180.0° | 179.8° |
| C5 | C1 | C2 | C3 | 0.0° | 0.3° |
| C5 | C1 | C2 | S1 | 179.8° | 179.8° |
| C1 | C5 | C9 | H91 | 41.8° | 78.3° |
| C1 | C5 | C9 | H92 | 75.8° | 43.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | S1 | 179.8° | 180.0° |
| C1 | C2 | C3 | S1 | 179.8° | 179.9° |
| C1 | C2 | S1 | N1 | 31.3° | 90.0° |
| C1 | C2 | S1 | O2 | 148.2° | 23.5° |
| C1 | C2 | S1 | O1 | 84.6° | 156.4° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C3 | C2 | S1 | N1 | 148.9° | 90.1° |
| C3 | C2 | S1 | O2 | 32.0° | 156.4° |
| C3 | C2 | S1 | O1 | 95.3° | 23.5° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | S1 | N1 | O2 | 115.8° | 113.6° |
| C2 | S1 | N1 | O1 | 116.0° | 113.6° |
| C2 | S1 | O2 | O1 | 120.3° | 123.0° |
| S1 | C2 | C1 | H1 | 0.2° | 0.0° |
| S1 | C2 | C3 | H3 | 0.1° | 0.1° |
| C2 | S1 | N1 | HN11 | 28.1° | 0.0° |
| C2 | S1 | N1 | HN12 | 91.9° | 180.0° |
| N1 | S1 | O2 | O1 | 121.2° | 122.9° |
| S1 | N1 | HN11 | HN12 | 120.0° | 180.0° |
| O2 | S1 | N1 | HN11 | 87.8° | 113.6° |
| O2 | S1 | N1 | HN12 | 152.2° | 66.5° |
| O1 | S1 | N1 | HN11 | 144.1° | 113.6° |
| O1 | S1 | N1 | HN12 | 24.1° | 66.4° |
| H3 | C3 | C4 | H4 | 0.0° | 0.1° |
| H71 | C7 | C8 | H8 | 149.1° | 27.1° |
| H72 | C7 | C8 | H8 | 30.4° | 149.1° |
| H8 | C8 | C9 | H91 | 28.2° | 149.3° |
| H8 | C8 | C9 | H92 | 145.8° | 27.1° |
| H8 | C8 | N2 | HN2 | 124.5° | 142.9° |
| H11 | C11 | C12 | H121 | 173.3° | 65.0° |
| H11 | C11 | C12 | H122 | 49.6° | 175.0° |
| H11 | C11 | C15 | H151 | 172.5° | 65.5° |
| H11 | C11 | C15 | H152 | 48.8° | 174.5° |
| H121 | C12 | C13 | H131 | 149.5° | 180.0° |
| H121 | C12 | C13 | H132 | 89.6° | 60.0° |
| H122 | C12 | C13 | H131 | 25.8° | 60.0° |
| H122 | C12 | C13 | H132 | 146.7° | 179.9° |
| H131 | C13 | C14 | H141 | 95.7° | 60.0° |
| H131 | C13 | C14 | H142 | 24.3° | 60.0° |
| H131 | C13 | C14 | H143 | 144.4° | 180.0° |
| H132 | C13 | C14 | H141 | 143.5° | NaN° |
| H132 | C13 | C14 | H142 | 96.5° | 60.0° |
| H132 | C13 | C14 | H143 | 23.5° | 60.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H151 | C15 | C16 | H161 | 96.0° | 175.0° |
| H151 | C15 | C16 | H162 | 25.1° | 65.0° |
| H152 | C15 | C16 | H161 | 140.3° | 55.0° |
| H152 | C15 | C16 | H162 | 98.6° | 175.0° |
| H161 | C16 | C17 | H171 | 98.1° | 60.0° |
| H161 | C16 | C17 | H172 | 142.0° | 179.9° |
| H161 | C16 | C17 | H173 | 21.9° | 60.0° |
| H162 | C16 | C17 | H171 | 140.8° | 60.0° |
| H162 | C16 | C17 | H172 | 20.8° | 60.0° |
| H162 | C16 | C17 | H173 | 99.2° | 180.0° |
| H171 | C17 | H172 | H173 | 120.0° | 119.9° |
