CPU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | C10 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C10 | O1 | doub | 1.22Å | 1.24Å | |
| C10 | N2 | sing | 1.35Å | 1.39Å | |
| N2 | C11 | sing | 1.46Å | 1.50Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C11 | C16 | sing | 1.53Å | 1.57Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | C14 | sing | 1.53Å | 1.59Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.60Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C15 | C16 | sing | 1.53Å | 1.58Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.0° |
| C2 | C1 | H1 | 118.0° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C6 | C1 | H1 | 121.1° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | C7 | 117.5° | 120.1° |
| C3 | C2 | H2 | 120.9° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 119.1° | 120.0° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.9° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 119.1° | 120.0° |
| C4 | C5 | C6 | 118.9° | 120.0° |
| C4 | C5 | H5 | 120.6° | 120.0° |
| C6 | C5 | H5 | 120.5° | 120.0° |
| C5 | C6 | C7 | 122.6° | 119.9° |
| C6 | C7 | C8 | 121.9° | 109.5° |
| C6 | C7 | H72 | 107.8° | 109.4° |
| C6 | C7 | H71 | 107.8° | 109.5° |
| C9 | N1 | C10 | 119.3° | 120.1° |
| C9 | N1 | HN1 | 108.6° | 120.0° |
| N1 | C9 | C8 | 117.7° | 109.5° |
| N1 | C9 | H92 | 109.3° | 109.5° |
| N1 | C9 | H91 | 109.2° | 109.4° |
| C10 | N1 | HN1 | 108.7° | 119.9° |
| N1 | C10 | O1 | 115.6° | 119.9° |
| N1 | C10 | N2 | 121.1° | 120.2° |
| C8 | C7 | H72 | 107.8° | 109.4° |
| C8 | C7 | H71 | 107.8° | 109.5° |
| C7 | C8 | C9 | 102.0° | 109.5° |
| C7 | C8 | H82 | 115.1° | 109.4° |
| C7 | C8 | H81 | 115.1° | 109.5° |
| H72 | C7 | H71 | 102.1° | 109.5° |
| C9 | C8 | H82 | 115.1° | 109.5° |
| C9 | C8 | H81 | 115.0° | 109.5° |
| C8 | C9 | H92 | 109.2° | 109.5° |
| C8 | C9 | H91 | 109.2° | 109.5° |
| H82 | C8 | H81 | 95.4° | 109.5° |
| H92 | C9 | H91 | 100.9° | 109.4° |
| O1 | C10 | N2 | 123.4° | 119.9° |
| C10 | N2 | C11 | 129.4° | 120.1° |
| C10 | N2 | HN2 | 110.5° | 119.9° |
| C11 | N2 | HN2 | 120.0° | 119.9° |
| N2 | C11 | C12 | 108.0° | 109.5° |
| N2 | C11 | C16 | 113.7° | 109.6° |
| N2 | C11 | H11 | 107.5° | 109.5° |
| C12 | C11 | C16 | 109.3° | 109.4° |
| C12 | C11 | H11 | 112.1° | 109.4° |
| C11 | C12 | C13 | 115.6° | 109.5° |
| C11 | C12 | H121 | 109.9° | 109.5° |
| C11 | C12 | H122 | 110.0° | 109.4° |
| C16 | C11 | H11 | 106.2° | 109.4° |
| C11 | C16 | C15 | 110.3° | 109.5° |
| C11 | C16 | H161 | 111.9° | 109.4° |
| C11 | C16 | H162 | 111.9° | 109.4° |
| C13 | C12 | H121 | 110.0° | 109.5° |
| C13 | C12 | H122 | 110.0° | 109.5° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C12 | C13 | H131 | 111.0° | 109.5° |
| C12 | C13 | H132 | 111.0° | 109.5° |
| H121 | C12 | H122 | 100.2° | 109.5° |
| C14 | C13 | H131 | 111.1° | 109.5° |
| C14 | C13 | H132 | 111.1° | 109.5° |
| C13 | C14 | C15 | 114.5° | 109.5° |
| C13 | C14 | H141 | 110.4° | 109.5° |
| C13 | C14 | H142 | 110.4° | 109.5° |
| H131 | C13 | H132 | 99.3° | 109.5° |
| C15 | C14 | H141 | 110.4° | 109.6° |
| C15 | C14 | H142 | 110.4° | 109.5° |
| C14 | C15 | C16 | 113.1° | 109.5° |
| C14 | C15 | H151 | 110.9° | 109.4° |
| C14 | C15 | H152 | 110.9° | 109.5° |
| H141 | C14 | H142 | 99.9° | 109.4° |
| C16 | C15 | H151 | 110.8° | 109.5° |
| C16 | C15 | H152 | 110.9° | 109.5° |
| C15 | C16 | H161 | 112.0° | 109.5° |
| C15 | C16 | H162 | 111.9° | 109.5° |
| H151 | C15 | H152 | 99.5° | 109.4° |
| H161 | C16 | H162 | 98.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.3° |
| C2 | C1 | C6 | C7 | 179.3° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | C4 | 0.0° | 0.5° |
| C1 | C6 | C5 | C7 | 179.2° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C1 | C6 | C7 | C8 | 126.8° | 90.0° |
| C1 | C6 | C7 | H72 | 1.6° | 29.9° |
| C1 | C6 | C7 | H71 | 107.9° | 150.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 179.8° |
| H1 | C1 | C6 | C7 | 0.8° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.4° |
| C3 | C4 | C5 | H5 | 179.9° | 179.9° |
| H3 | C3 | C4 | C5 | 180.0° | 179.8° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.6° |
| C4 | C5 | C6 | C7 | 179.2° | 179.8° |
| H4 | C4 | C5 | C6 | 180.0° | 179.7° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| C5 | C6 | C7 | C8 | 53.9° | 90.3° |
| C5 | C6 | C7 | H72 | 179.2° | 149.8° |
| C5 | C6 | C7 | H71 | 71.3° | 29.7° |
| H5 | C5 | C6 | C7 | 0.9° | 0.2° |
| C6 | C7 | C8 | H72 | 125.2° | 119.9° |
| C6 | C7 | C8 | H71 | 125.3° | 120.1° |
| C6 | C7 | H72 | H71 | 113.4° | 120.0° |
| C6 | C7 | C8 | C9 | 177.1° | 180.0° |
| C6 | C7 | C8 | H82 | 57.6° | 60.0° |
| C6 | C7 | C8 | H81 | 51.8° | 59.9° |
| C9 | N1 | C10 | HN1 | 125.2° | 180.0° |
| N1 | C9 | C8 | C7 | 179.1° | 180.0° |
| N1 | C9 | C8 | H92 | 125.3° | 120.0° |
| N1 | C9 | C8 | H91 | 125.2° | 120.0° |
| N1 | C9 | C8 | H82 | 55.6° | 60.0° |
| N1 | C9 | C8 | H81 | 53.8° | 60.0° |
| N1 | C9 | H92 | H91 | 115.0° | 119.9° |
| C9 | N1 | C10 | O1 | 179.8° | 0.0° |
| C9 | N1 | C10 | N2 | 0.4° | 179.7° |
| C10 | N1 | C9 | C8 | 178.1° | 180.0° |
| C10 | N1 | C9 | H92 | 56.7° | 59.9° |
| C10 | N1 | C9 | H91 | 52.9° | 60.0° |
| N1 | C10 | O1 | N2 | 179.7° | 179.7° |
| N1 | C10 | N2 | C11 | 179.8° | 179.7° |
| N1 | C10 | N2 | HN2 | 0.2° | 0.3° |
| HN1 | N1 | C9 | C8 | 52.8° | 0.0° |
| HN1 | N1 | C9 | H92 | 178.1° | 120.1° |
| HN1 | N1 | C9 | H91 | 72.4° | 120.0° |
| HN1 | N1 | C10 | O1 | 55.0° | 180.0° |
| HN1 | N1 | C10 | N2 | 124.8° | 0.3° |
| C8 | C7 | H72 | H71 | 113.4° | 120.0° |
| C7 | C8 | C9 | H82 | 125.3° | 120.0° |
| C7 | C8 | C9 | H81 | 125.3° | 120.0° |
| C7 | C8 | H82 | H81 | 120.9° | 120.0° |
| C7 | C8 | C9 | H92 | 55.6° | 60.0° |
| C7 | C8 | C9 | H91 | 53.9° | 60.0° |
| H72 | C7 | C8 | C9 | 51.9° | 60.1° |
| H72 | C7 | C8 | H82 | 177.2° | 180.0° |
| H72 | C7 | C8 | H81 | 73.4° | 60.0° |
| H71 | C7 | C8 | C9 | 57.7° | 59.9° |
| H71 | C7 | C8 | H82 | 67.6° | 60.0° |
| H71 | C7 | C8 | H81 | 177.1° | 180.0° |
| C9 | C8 | H82 | H81 | 120.9° | 120.0° |
| C8 | C9 | H92 | H91 | 115.0° | 120.0° |
| H82 | C8 | C9 | H92 | 69.7° | 179.9° |
| H82 | C8 | C9 | H91 | 179.2° | 60.0° |
| H81 | C8 | C9 | H92 | 179.1° | 60.1° |
| H81 | C8 | C9 | H91 | 71.4° | 180.0° |
| O1 | C10 | N2 | C11 | 0.5° | 0.0° |
| O1 | C10 | N2 | HN2 | 179.5° | 180.0° |
| C10 | N2 | C11 | HN2 | 180.0° | 180.0° |
| C10 | N2 | C11 | C12 | 146.9° | 150.0° |
| C10 | N2 | C11 | C16 | 25.3° | 90.0° |
| C10 | N2 | C11 | H11 | 92.0° | 30.0° |
| N2 | C11 | C12 | C16 | 124.2° | 120.1° |
| N2 | C11 | C12 | H11 | 118.3° | 120.0° |
| N2 | C11 | C16 | H11 | 118.1° | 120.0° |
| N2 | C11 | C12 | C13 | 179.9° | 179.9° |
| N2 | C11 | C12 | H121 | 54.6° | 59.9° |
| N2 | C11 | C12 | H122 | 54.8° | 60.1° |
| N2 | C11 | C16 | C15 | 179.4° | 180.0° |
| N2 | C11 | C16 | H161 | 54.1° | 60.0° |
| N2 | C11 | C16 | H162 | 55.3° | 59.9° |
| HN2 | N2 | C11 | C12 | 33.1° | 30.1° |
| HN2 | N2 | C11 | C16 | 154.6° | 90.0° |
| HN2 | N2 | C11 | H11 | 88.1° | 150.0° |
| C12 | C11 | C16 | H11 | 121.1° | 119.9° |
| C11 | C12 | C13 | H121 | 125.2° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.7° | 120.0° |
| C11 | C12 | C13 | C14 | 45.4° | 60.0° |
| C11 | C12 | C13 | H131 | 170.6° | 60.0° |
| C11 | C12 | C13 | H132 | 79.9° | 180.0° |
| C12 | C11 | C16 | C15 | 59.8° | 60.0° |
| C12 | C11 | C16 | H161 | 174.9° | 60.1° |
| C12 | C11 | C16 | H162 | 65.5° | 180.0° |
| C16 | C11 | C12 | C13 | 55.7° | 59.9° |
| C16 | C11 | C12 | H121 | 69.6° | 180.0° |
| C16 | C11 | C12 | H122 | 179.0° | 60.0° |
| C11 | C16 | C15 | C14 | 56.6° | 60.0° |
| C11 | C16 | C15 | H161 | 125.3° | 120.0° |
| C11 | C16 | C15 | H162 | 125.3° | 119.9° |
| C11 | C16 | C15 | H151 | 178.1° | 60.0° |
| C11 | C16 | C15 | H152 | 68.7° | 180.0° |
| C11 | C16 | H161 | H162 | 117.8° | 119.9° |
| H11 | C11 | C12 | C13 | 61.8° | 60.0° |
| H11 | C11 | C12 | H121 | 172.9° | 60.1° |
| H11 | C11 | C12 | H122 | 63.5° | 180.0° |
| H11 | C11 | C16 | C15 | 61.3° | 59.9° |
| H11 | C11 | C16 | H161 | 64.0° | 180.0° |
| H11 | C11 | C16 | H162 | 173.4° | 60.1° |
| C13 | C12 | H121 | H122 | 115.9° | 120.0° |
| C12 | C13 | C14 | H131 | 125.2° | 120.0° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 116.9° | 120.0° |
| C12 | C13 | C14 | C15 | 39.8° | 59.9° |
| C12 | C13 | C14 | H141 | 85.5° | 180.0° |
| C12 | C13 | C14 | H142 | 165.1° | 60.0° |
| H121 | C12 | C13 | C14 | 79.8° | 180.0° |
| H121 | C12 | C13 | H131 | 45.4° | 60.0° |
| H121 | C12 | C13 | H132 | 154.9° | 60.0° |
| H122 | C12 | C13 | C14 | 170.7° | 60.0° |
| H122 | C12 | C13 | H131 | 64.1° | 180.0° |
| H122 | C12 | C13 | H132 | 45.4° | 60.0° |
| C14 | C13 | H131 | H132 | 117.0° | 120.0° |
| C13 | C14 | C15 | H141 | 125.2° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 116.2° | 120.0° |
| C13 | C14 | C15 | C16 | 46.6° | 60.0° |
| C13 | C14 | C15 | H151 | 171.8° | 60.1° |
| C13 | C14 | C15 | H152 | 78.7° | 180.0° |
| H131 | C13 | C14 | C15 | 165.0° | 60.0° |
| H131 | C13 | C14 | H141 | 39.7° | 60.1° |
| H131 | C13 | C14 | H142 | 69.7° | 180.0° |
| H132 | C13 | C14 | C15 | 85.5° | 179.9° |
| H132 | C13 | C14 | H141 | 149.3° | 60.0° |
| H132 | C13 | C14 | H142 | 39.8° | 60.0° |
| C15 | C14 | H141 | H142 | 116.2° | 120.0° |
| C14 | C15 | C16 | H151 | 125.2° | 120.0° |
| C14 | C15 | C16 | H152 | 125.3° | 120.0° |
| C14 | C15 | H151 | H152 | 116.8° | 119.9° |
| C14 | C15 | C16 | H161 | 178.1° | 60.0° |
| C14 | C15 | C16 | H162 | 68.6° | 180.0° |
| H141 | C14 | C15 | C16 | 78.6° | 180.0° |
| H141 | C14 | C15 | H151 | 46.6° | 60.0° |
| H141 | C14 | C15 | H152 | 156.1° | 60.0° |
| H142 | C14 | C15 | C16 | 171.9° | 60.0° |
| H142 | C14 | C15 | H151 | 62.9° | 180.0° |
| H142 | C14 | C15 | H152 | 46.6° | 60.0° |
| C16 | C15 | H151 | H152 | 116.8° | 120.0° |
| C15 | C16 | H161 | H162 | 117.9° | 120.1° |
| H151 | C15 | C16 | H161 | 52.9° | 180.0° |
| H151 | C15 | C16 | H162 | 56.6° | 60.0° |
| H152 | C15 | C16 | H161 | 56.6° | 60.0° |
| H152 | C15 | C16 | H162 | 166.1° | 60.0° |
