6CP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.46Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.30Å | |
| C8 | N7 | sing | 1.35Å | 1.29Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O6 | sing | 1.43Å | 1.44Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C16 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.61Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.57Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | CL1 | sing | 1.74Å | 1.76Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.33Å | 1.30Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.33Å | |
| C6 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| N9 | C4 | sing | 1.35Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.43Å | Aromatic |
| N2 | C17 | sing | 1.40Å | 1.35Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.6° | 122.3° |
| N1 | C2 | N2 | 120.1° | 118.8° |
| C2 | N1 | C6 | 120.3° | 121.1° |
| N3 | C2 | N2 | 121.3° | 118.9° |
| C2 | N3 | C4 | 122.2° | 120.4° |
| C2 | N2 | C17 | 128.8° | 120.0° |
| C2 | N2 | H2 | 115.6° | 120.1° |
| N7 | C8 | N9 | 109.4° | 110.2° |
| N7 | C8 | H8 | 125.3° | 124.9° |
| C8 | N7 | C5 | 108.7° | 107.1° |
| C8 | N7 | H7 | 125.6° | 126.5° |
| N9 | C8 | H8 | 125.3° | 125.0° |
| C8 | N9 | C4 | 108.9° | 109.8° |
| C11 | C10 | O6 | 112.7° | 109.4° |
| C11 | C10 | H101 | 111.0° | 109.5° |
| C11 | C10 | H102 | 111.0° | 109.5° |
| C10 | C11 | C12 | 115.0° | 109.5° |
| C10 | C11 | C16 | 110.5° | 109.5° |
| C10 | C11 | H11 | 106.9° | 109.5° |
| O6 | C10 | H101 | 111.0° | 109.5° |
| O6 | C10 | H102 | 111.0° | 109.5° |
| C10 | O6 | C6 | 105.1° | 106.8° |
| H101 | C10 | H102 | 99.3° | 109.5° |
| C12 | C11 | C16 | 110.2° | 109.5° |
| C12 | C11 | H11 | 106.9° | 109.5° |
| C11 | C12 | C13 | 116.4° | 109.5° |
| C11 | C12 | H121 | 109.7° | 109.5° |
| C11 | C12 | H122 | 109.7° | 109.4° |
| C16 | C11 | H11 | 106.9° | 109.5° |
| C11 | C16 | C15 | 111.3° | 109.4° |
| C11 | C16 | H161 | 111.5° | 109.5° |
| C11 | C16 | H162 | 111.5° | 109.5° |
| C13 | C12 | H121 | 109.7° | 109.4° |
| C13 | C12 | H122 | 109.7° | 109.5° |
| C12 | C13 | C14 | 110.8° | 109.4° |
| C12 | C13 | H131 | 111.7° | 109.5° |
| C12 | C13 | H132 | 111.7° | 109.5° |
| H121 | C12 | H122 | 100.5° | 109.4° |
| C14 | C13 | H131 | 111.7° | 109.5° |
| C14 | C13 | H132 | 111.7° | 109.5° |
| C13 | C14 | C15 | 107.3° | 109.5° |
| C13 | C14 | H141 | 113.0° | 109.5° |
| C13 | C14 | H142 | 113.0° | 109.5° |
| H131 | C13 | H132 | 98.7° | 109.5° |
| C15 | C14 | H141 | 113.1° | 109.5° |
| C15 | C14 | H142 | 113.0° | 109.5° |
| C14 | C15 | C16 | 116.5° | 109.5° |
| C14 | C15 | H151 | 109.6° | 109.5° |
| C14 | C15 | H152 | 109.6° | 109.5° |
| H141 | C14 | H142 | 97.4° | 109.4° |
| C16 | C15 | H151 | 109.7° | 109.5° |
| C16 | C15 | H152 | 109.7° | 109.5° |
| C15 | C16 | H161 | 111.5° | 109.4° |
| C15 | C16 | H162 | 111.5° | 109.5° |
| H151 | C15 | H152 | 100.6° | 109.5° |
| H161 | C16 | H162 | 98.8° | 109.5° |
| C20 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | CL1 | 120.9° | 120.0° |
| C19 | C20 | C21 | 120.8° | 120.2° |
| C19 | C20 | H20 | 119.6° | 119.9° |
| C18 | C19 | CL1 | 119.1° | 120.0° |
| C19 | C18 | C17 | 119.7° | 119.9° |
| C19 | C18 | H18 | 120.2° | 120.1° |
| C21 | C20 | H20 | 119.6° | 119.9° |
| C20 | C21 | C22 | 118.4° | 120.0° |
| C20 | C21 | H21 | 120.8° | 120.0° |
| C22 | C21 | H21 | 120.8° | 119.9° |
| C21 | C22 | C17 | 122.4° | 120.0° |
| C21 | C22 | H22 | 118.8° | 120.0° |
| C17 | C22 | H22 | 118.8° | 120.0° |
| C22 | C17 | N2 | 123.8° | 120.1° |
| C22 | C17 | C18 | 118.8° | 119.8° |
| N1 | C6 | O6 | 120.8° | 120.7° |
| N1 | C6 | C5 | 121.0° | 118.7° |
| O6 | C6 | C5 | 118.1° | 120.6° |
| C6 | C5 | N7 | 137.2° | 135.2° |
| C6 | C5 | C4 | 119.3° | 118.8° |
| N7 | C5 | C4 | 103.5° | 106.0° |
| C5 | N7 | H7 | 125.7° | 126.4° |
| C5 | C4 | N9 | 109.5° | 106.9° |
| C5 | C4 | N3 | 118.6° | 118.7° |
| N9 | C4 | N3 | 131.8° | 134.4° |
| C17 | N2 | H2 | 115.6° | 120.0° |
| N2 | C17 | C18 | 117.2° | 120.1° |
| C17 | C18 | H18 | 120.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 179.3° | 179.7° |
| C2 | N1 | C6 | O6 | 179.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.8° | 0.0° |
| N1 | C2 | N3 | C4 | 1.9° | 0.6° |
| N1 | C2 | N2 | C17 | 20.6° | 174.4° |
| N1 | C2 | N2 | H2 | 159.4° | 5.7° |
| N3 | C2 | N1 | C6 | 1.6° | 0.3° |
| C2 | N3 | C4 | C5 | 1.4° | 0.6° |
| C2 | N3 | C4 | N9 | 179.6° | 179.8° |
| N3 | C2 | N2 | C17 | 158.6° | 5.8° |
| N3 | C2 | N2 | H2 | 21.3° | 174.1° |
| C2 | N2 | C17 | C22 | 33.3° | 33.5° |
| N2 | C2 | N1 | C6 | 179.1° | 180.0° |
| N2 | C2 | N3 | C4 | 178.8° | 179.7° |
| C2 | N2 | C17 | H2 | 180.0° | 179.9° |
| C2 | N2 | C17 | C18 | 150.7° | 146.8° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 178.9° | 180.0° |
| C8 | N7 | C5 | H7 | 180.0° | 180.0° |
| C8 | N7 | C5 | C4 | 0.4° | 0.0° |
| N7 | C8 | N9 | C4 | 1.0° | 0.0° |
| N9 | C8 | N7 | C5 | 0.8° | 0.0° |
| C8 | N9 | C4 | C5 | 0.7° | 0.0° |
| N9 | C8 | N7 | H7 | 179.2° | 180.0° |
| C8 | N9 | C4 | N3 | 178.4° | 179.7° |
| H8 | C8 | N7 | C5 | 179.2° | 180.0° |
| H8 | C8 | N7 | H7 | 0.8° | 0.0° |
| H8 | C8 | N9 | C4 | 179.0° | 180.0° |
| C11 | C10 | O6 | H101 | 125.3° | 120.0° |
| C11 | C10 | O6 | H102 | 125.2° | 119.9° |
| C11 | C10 | H101 | H102 | 116.9° | 120.0° |
| C10 | C11 | C12 | C16 | 125.7° | 120.0° |
| C10 | C11 | C12 | H11 | 118.5° | 120.0° |
| C10 | C11 | C16 | H11 | 116.0° | 120.0° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C10 | C11 | C12 | H121 | 56.9° | 60.0° |
| C10 | C11 | C12 | H122 | 52.6° | 60.0° |
| C10 | C11 | C16 | C15 | 176.3° | 180.0° |
| C10 | C11 | C16 | H161 | 51.0° | 60.0° |
| C10 | C11 | C16 | H162 | 58.4° | 60.1° |
| C11 | C10 | O6 | C6 | 163.3° | 180.0° |
| O6 | C10 | H101 | H102 | 116.9° | 120.0° |
| O6 | C10 | C11 | C12 | 76.3° | 175.0° |
| O6 | C10 | C11 | C16 | 158.1° | 65.0° |
| O6 | C10 | C11 | H11 | 42.1° | 55.0° |
| C10 | O6 | C6 | N1 | 11.2° | 0.0° |
| C10 | O6 | C6 | C5 | 168.7° | 180.0° |
| H101 | C10 | C11 | C12 | 158.4° | 55.0° |
| H101 | C10 | C11 | C16 | 32.9° | 175.0° |
| H101 | C10 | C11 | H11 | 83.1° | 65.0° |
| H101 | C10 | O6 | C6 | 71.4° | 60.0° |
| H102 | C10 | C11 | C12 | 48.9° | 65.1° |
| H102 | C10 | C11 | C16 | 76.6° | 54.9° |
| H102 | C10 | C11 | H11 | 167.4° | 175.0° |
| H102 | C10 | O6 | C6 | 38.1° | 60.0° |
| C12 | C11 | C16 | H11 | 115.8° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 115.5° | 120.0° |
| C11 | C12 | C13 | C14 | 55.0° | 60.0° |
| C11 | C12 | C13 | H131 | 70.3° | 60.0° |
| C11 | C12 | C13 | H132 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 48.1° | 60.0° |
| C12 | C11 | C16 | H161 | 77.2° | 59.9° |
| C12 | C11 | C16 | H162 | 173.4° | 180.0° |
| C16 | C11 | C12 | C13 | 52.1° | 60.0° |
| C16 | C11 | C12 | H121 | 177.4° | 180.0° |
| C16 | C11 | C12 | H122 | 73.1° | 60.0° |
| C11 | C16 | C15 | C14 | 54.6° | 60.0° |
| C11 | C16 | C15 | H161 | 125.3° | 120.0° |
| C11 | C16 | C15 | H162 | 125.3° | 120.0° |
| C11 | C16 | C15 | H151 | 179.9° | 60.0° |
| C11 | C16 | C15 | H152 | 70.6° | 180.0° |
| C11 | C16 | H161 | H162 | 117.4° | 120.1° |
| H11 | C11 | C12 | C13 | 63.7° | 60.0° |
| H11 | C11 | C12 | H121 | 61.6° | 60.0° |
| H11 | C11 | C12 | H122 | 171.1° | 180.0° |
| H11 | C11 | C16 | C15 | 67.7° | 60.0° |
| H11 | C11 | C16 | H161 | 167.0° | 180.0° |
| H11 | C11 | C16 | H162 | 57.5° | 59.9° |
| C13 | C12 | H121 | H122 | 115.5° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.0° |
| C12 | C13 | C14 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H132 | 117.6° | 120.1° |
| C12 | C13 | C14 | C15 | 53.1° | 60.0° |
| C12 | C13 | C14 | H141 | 178.4° | 180.0° |
| C12 | C13 | C14 | H142 | 72.2° | 60.0° |
| H121 | C12 | C13 | C14 | 179.8° | 180.0° |
| H121 | C12 | C13 | H131 | 55.0° | 60.0° |
| H121 | C12 | C13 | H132 | 54.5° | 60.0° |
| H122 | C12 | C13 | C14 | 70.3° | 60.0° |
| H122 | C12 | C13 | H131 | 164.4° | NaN° |
| H122 | C12 | C13 | H132 | 55.0° | 60.0° |
| C14 | C13 | H131 | H132 | 117.6° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.2° | 120.1° |
| C13 | C14 | H141 | H142 | 119.0° | 120.0° |
| C13 | C14 | C15 | C16 | 55.0° | 60.0° |
| C13 | C14 | C15 | H151 | 179.7° | 59.9° |
| C13 | C14 | C15 | H152 | 70.2° | 180.0° |
| H131 | C13 | C14 | C15 | 72.2° | 60.0° |
| H131 | C13 | C14 | H141 | 53.1° | 60.0° |
| H131 | C13 | C14 | H142 | 162.5° | 180.0° |
| H132 | C13 | C14 | C15 | 178.3° | 180.0° |
| H132 | C13 | C14 | H141 | 56.4° | 60.0° |
| H132 | C13 | C14 | H142 | 53.1° | 60.0° |
| C15 | C14 | H141 | H142 | 119.0° | 120.0° |
| C14 | C15 | C16 | H151 | 125.2° | 120.0° |
| C14 | C15 | C16 | H152 | 125.2° | 120.0° |
| C14 | C15 | H151 | H152 | 115.4° | 120.1° |
| C14 | C15 | C16 | H161 | 70.7° | 60.0° |
| C14 | C15 | C16 | H162 | 179.9° | 180.0° |
| H141 | C14 | C15 | C16 | 179.7° | 180.0° |
| H141 | C14 | C15 | H151 | 54.4° | 60.1° |
| H141 | C14 | C15 | H152 | 55.1° | 60.0° |
| H142 | C14 | C15 | C16 | 70.2° | 60.0° |
| H142 | C14 | C15 | H151 | 55.0° | 180.0° |
| H142 | C14 | C15 | H152 | 164.6° | 60.0° |
| C16 | C15 | H151 | H152 | 115.5° | 120.0° |
| C15 | C16 | H161 | H162 | 117.4° | 120.0° |
| H151 | C15 | C16 | H161 | 54.5° | 180.0° |
| H151 | C15 | C16 | H162 | 54.9° | 60.0° |
| H152 | C15 | C16 | H161 | 164.1° | 60.1° |
| H152 | C15 | C16 | H162 | 54.7° | 60.0° |
| C20 | C19 | C18 | CL1 | 178.3° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 1.7° | 0.5° |
| C20 | C19 | C18 | H18 | 178.2° | 180.0° |
| C18 | C19 | C20 | C21 | 1.1° | 0.2° |
| C18 | C19 | C20 | H20 | 178.9° | 179.7° |
| C19 | C18 | C17 | C22 | 1.3° | 0.5° |
| C19 | C18 | C17 | N2 | 177.5° | 179.8° |
| C19 | C18 | C17 | H18 | 180.0° | 179.5° |
| CL1 | C19 | C20 | C21 | 179.4° | 180.0° |
| CL1 | C19 | C20 | H20 | 0.6° | 0.0° |
| CL1 | C19 | C18 | C17 | 180.0° | 179.8° |
| CL1 | C19 | C18 | H18 | 0.1° | 0.2° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.3° | 0.0° |
| C20 | C21 | C22 | H22 | 179.7° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C17 | H22 | 180.0° | 180.0° |
| C21 | C22 | C17 | N2 | 176.1° | 180.0° |
| C21 | C22 | C17 | C18 | 0.3° | 0.2° |
| H21 | C21 | C22 | C17 | 179.6° | 180.0° |
| H21 | C21 | C22 | H22 | 0.4° | 0.0° |
| C22 | C17 | N2 | C18 | 175.9° | 179.7° |
| C22 | C17 | N2 | H2 | 146.7° | 146.6° |
| C22 | C17 | C18 | H18 | 178.7° | 179.9° |
| H22 | C22 | C17 | N2 | 3.8° | 0.1° |
| H22 | C22 | C17 | C18 | 179.7° | 179.8° |
| N1 | C6 | O6 | C5 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 179.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| O6 | C6 | C5 | N7 | 0.9° | 0.0° |
| O6 | C6 | C5 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C4 | 179.3° | 180.0° |
| C6 | C5 | N7 | H7 | 1.0° | 0.0° |
| C6 | C5 | C4 | N9 | 179.7° | 179.9° |
| C6 | C5 | C4 | N3 | 0.4° | 0.3° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | N3 | 179.0° | 179.7° |
| C4 | C5 | N7 | H7 | 179.7° | 180.0° |
| C5 | C4 | N9 | N3 | 179.1° | 179.7° |
| N2 | C17 | C18 | H18 | 2.5° | 0.2° |
| H2 | N2 | C17 | C18 | 29.3° | 33.1° |
