CPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| N1 | C16 | sing | 1.47Å | 1.50Å | |
| N1 | C12 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C14 | C13 | sing | 1.53Å | 1.57Å | |
| C14 | C8 | sing | 1.51Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C13 | O3 | sing | 1.43Å | 1.43Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | O1 | sing | 1.35Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.43Å | Aromatic |
| O1 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C2 | C21 | sing | 1.48Å | 1.54Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.48Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | O4 | doub | 1.22Å | 1.21Å | |
| C4 | C10 | sing | 1.47Å | 1.53Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C5 | O5 | sing | 1.36Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | C7 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | O7 | sing | 1.36Å | 1.39Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C21 | C22 | doub | 1.40Å | 1.45Å | Aromatic |
| C21 | C26 | sing | 1.40Å | 1.44Å | Aromatic |
| C22 | CL1 | sing | 1.74Å | 1.73Å | |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H11 | 112.5° | 109.5° |
| N1 | C1 | H12 | 111.1° | 109.5° |
| N1 | C1 | H13 | 111.1° | 109.5° |
| C1 | N1 | C16 | 112.4° | 106.7° |
| C1 | N1 | C12 | 109.0° | 106.7° |
| H11 | C1 | H12 | 111.1° | 109.5° |
| H11 | C1 | H13 | 111.1° | 109.5° |
| H12 | C1 | H13 | 99.2° | 109.5° |
| C16 | N1 | C12 | 112.3° | 107.3° |
| N1 | C16 | C15 | 112.6° | 109.8° |
| N1 | C16 | H161 | 111.1° | 109.4° |
| N1 | C16 | H162 | 111.1° | 109.4° |
| N1 | C12 | C13 | 109.6° | 109.8° |
| N1 | C12 | H121 | 112.2° | 109.4° |
| N1 | C12 | H122 | 112.2° | 109.3° |
| C15 | C16 | H161 | 111.0° | 109.4° |
| C15 | C16 | H162 | 111.1° | 109.4° |
| C16 | C15 | C14 | 109.9° | 109.2° |
| C16 | C15 | H151 | 112.1° | 109.5° |
| C16 | C15 | H152 | 112.0° | 109.5° |
| H161 | C16 | H162 | 99.3° | 109.4° |
| C14 | C15 | H151 | 112.0° | 109.6° |
| C14 | C15 | H152 | 112.0° | 109.5° |
| C15 | C14 | C13 | 112.0° | 108.9° |
| C15 | C14 | C8 | 107.6° | 109.5° |
| C15 | C14 | H141 | 111.6° | 109.5° |
| H151 | C15 | H152 | 98.4° | 109.5° |
| C13 | C14 | C8 | 116.0° | 109.7° |
| C13 | C14 | H141 | 102.3° | 109.6° |
| C14 | C13 | C12 | 108.7° | 109.2° |
| C14 | C13 | O3 | 116.0° | 109.6° |
| C14 | C13 | H131 | 104.0° | 109.5° |
| C8 | C14 | H141 | 107.2° | 109.6° |
| C14 | C8 | C9 | 116.1° | 120.0° |
| C14 | C8 | C7 | 125.2° | 120.0° |
| C12 | C13 | O3 | 104.4° | 109.6° |
| C12 | C13 | H131 | 115.7° | 109.4° |
| C13 | C12 | H121 | 112.2° | 109.5° |
| C13 | C12 | H122 | 112.2° | 109.5° |
| O3 | C13 | H131 | 108.5° | 109.5° |
| C13 | O3 | HO3 | 116.0° | 106.8° |
| H121 | C12 | H122 | 98.3° | 109.4° |
| C9 | C8 | C7 | 118.6° | 120.1° |
| C8 | C9 | O1 | 119.6° | 120.8° |
| C8 | C9 | C10 | 120.9° | 119.4° |
| C8 | C7 | C6 | 120.2° | 120.7° |
| C8 | C7 | O7 | 120.2° | 119.7° |
| O1 | C9 | C10 | 119.5° | 119.8° |
| C9 | O1 | C2 | 124.9° | 122.3° |
| C9 | C10 | C4 | 116.2° | 118.5° |
| C9 | C10 | C5 | 120.5° | 120.2° |
| O1 | C2 | C3 | 120.6° | 122.5° |
| O1 | C2 | C21 | 118.5° | 118.7° |
| C3 | C2 | C21 | 120.9° | 118.7° |
| C2 | C3 | C4 | 120.4° | 119.6° |
| C2 | C3 | H31 | 115.4° | 120.2° |
| C2 | C21 | C22 | 122.2° | 120.2° |
| C2 | C21 | C26 | 119.5° | 120.1° |
| C4 | C3 | H31 | 124.1° | 120.2° |
| C3 | C4 | O4 | 120.4° | 121.3° |
| C3 | C4 | C10 | 118.4° | 117.4° |
| O4 | C4 | C10 | 121.2° | 121.3° |
| C4 | C10 | C5 | 123.3° | 121.3° |
| C10 | C5 | O5 | 122.3° | 120.3° |
| C10 | C5 | C6 | 118.7° | 119.5° |
| O5 | C5 | C6 | 119.0° | 120.2° |
| C5 | O5 | HO5 | 122.3° | 106.8° |
| C5 | C6 | C7 | 121.1° | 120.1° |
| C5 | C6 | H61 | 118.9° | 119.9° |
| C7 | C6 | H61 | 120.0° | 120.0° |
| C6 | C7 | O7 | 119.6° | 119.7° |
| C7 | O7 | HO7 | 120.1° | 106.8° |
| C22 | C21 | C26 | 118.3° | 119.7° |
| C21 | C22 | CL1 | 122.5° | 120.1° |
| C21 | C22 | C23 | 120.9° | 119.9° |
| C21 | C26 | C25 | 120.5° | 119.8° |
| C21 | C26 | H261 | 120.3° | 120.1° |
| CL1 | C22 | C23 | 116.6° | 120.0° |
| C22 | C23 | C24 | 120.5° | 120.1° |
| C22 | C23 | H231 | 119.5° | 120.0° |
| C24 | C23 | H231 | 120.0° | 119.9° |
| C23 | C24 | C25 | 119.5° | 120.3° |
| C23 | C24 | H241 | 119.7° | 119.9° |
| C25 | C24 | H241 | 120.8° | 119.8° |
| C24 | C25 | C26 | 120.4° | 120.2° |
| C24 | C25 | H251 | 120.3° | 119.9° |
| C26 | C25 | H251 | 119.3° | 119.9° |
| C25 | C26 | H261 | 119.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H11 | H12 | 125.2° | 120.0° |
| N1 | C1 | H11 | H13 | 125.3° | 120.0° |
| N1 | C1 | H12 | H13 | 117.0° | 120.0° |
| C1 | N1 | C16 | C12 | 123.4° | 114.1° |
| C1 | N1 | C16 | C15 | 179.0° | 179.7° |
| C1 | N1 | C16 | H161 | 53.7° | 60.2° |
| C1 | N1 | C16 | H162 | 55.8° | 59.6° |
| C1 | N1 | C12 | C13 | 173.3° | 179.7° |
| C1 | N1 | C12 | H121 | 61.5° | 59.6° |
| C1 | N1 | C12 | H122 | 48.0° | 60.2° |
| H11 | C1 | H12 | H13 | 117.0° | 120.0° |
| H11 | C1 | N1 | C16 | 180.0° | 66.2° |
| H11 | C1 | N1 | C12 | 54.8° | 179.3° |
| H12 | C1 | N1 | C16 | 54.7° | 173.8° |
| H12 | C1 | N1 | C12 | 70.4° | 59.3° |
| H13 | C1 | N1 | C16 | 54.7° | 53.8° |
| H13 | C1 | N1 | C12 | 179.9° | 60.7° |
| N1 | C16 | C15 | H161 | 125.3° | 120.0° |
| N1 | C16 | C15 | H162 | 125.3° | 120.1° |
| N1 | C16 | H161 | H162 | 116.9° | 119.8° |
| N1 | C16 | C15 | C14 | 51.5° | 61.4° |
| N1 | C16 | C15 | H151 | 73.8° | 58.6° |
| N1 | C16 | C15 | H152 | 176.8° | 178.6° |
| C16 | N1 | C12 | C13 | 61.4° | 65.7° |
| C16 | N1 | C12 | H121 | 63.8° | 54.5° |
| C16 | N1 | C12 | H122 | 173.3° | 174.2° |
| C12 | N1 | C16 | C15 | 57.7° | 65.6° |
| C12 | N1 | C16 | H161 | 177.1° | 174.3° |
| C12 | N1 | C16 | H162 | 67.6° | 54.5° |
| N1 | C12 | C13 | C14 | 59.5° | 61.5° |
| N1 | C12 | C13 | H121 | 125.2° | 120.1° |
| N1 | C12 | C13 | H122 | 125.3° | 120.0° |
| N1 | C12 | C13 | O3 | 64.8° | 58.6° |
| N1 | C12 | C13 | H131 | 176.0° | 178.7° |
| N1 | C12 | H121 | H122 | 118.1° | 119.7° |
| C15 | C16 | H161 | H162 | 116.9° | 119.9° |
| C16 | C15 | C14 | H151 | 125.3° | 119.9° |
| C16 | C15 | C14 | H152 | 125.2° | 119.9° |
| C16 | C15 | H151 | H152 | 117.9° | 120.1° |
| C16 | C15 | C14 | C13 | 51.5° | 55.6° |
| C16 | C15 | C14 | C8 | 179.8° | 175.6° |
| C16 | C15 | C14 | H141 | 62.5° | 64.2° |
| H161 | C16 | C15 | C14 | 176.8° | 178.6° |
| H161 | C16 | C15 | H151 | 51.5° | 61.5° |
| H161 | C16 | C15 | H152 | 57.9° | 58.6° |
| H162 | C16 | C15 | C14 | 73.7° | 58.7° |
| H162 | C16 | C15 | H151 | 161.0° | 178.7° |
| H162 | C16 | C15 | H152 | 51.5° | 61.3° |
| C14 | C15 | H151 | H152 | 117.9° | 120.2° |
| C15 | C14 | C13 | C8 | 124.1° | 119.9° |
| C15 | C14 | C13 | H141 | 119.6° | 119.8° |
| C15 | C14 | C8 | H141 | 120.1° | 120.2° |
| C15 | C14 | C13 | C12 | 56.1° | 55.6° |
| C15 | C14 | C13 | O3 | 61.1° | 64.4° |
| C15 | C14 | C13 | H131 | 179.9° | 175.5° |
| C15 | C14 | C8 | C9 | 108.7° | 51.2° |
| C15 | C14 | C8 | C7 | 71.7° | 129.1° |
| H151 | C15 | C14 | C13 | 73.8° | 64.3° |
| H151 | C15 | C14 | C8 | 54.9° | 55.6° |
| H151 | C15 | C14 | H141 | 172.2° | 175.8° |
| H152 | C15 | C14 | C13 | 176.8° | 175.5° |
| H152 | C15 | C14 | C8 | 54.6° | 64.5° |
| H152 | C15 | C14 | H141 | 62.7° | 55.7° |
| C13 | C14 | C8 | H141 | 113.5° | 120.4° |
| C14 | C13 | C12 | O3 | 124.3° | 120.0° |
| C14 | C13 | C12 | H131 | 116.6° | 119.8° |
| C14 | C13 | O3 | H131 | 116.6° | 120.1° |
| C14 | C13 | C12 | H121 | 65.7° | 58.7° |
| C14 | C13 | C12 | H122 | 175.2° | 178.5° |
| C13 | C14 | C8 | C9 | 125.0° | 68.3° |
| C13 | C14 | C8 | C7 | 54.7° | 111.4° |
| C14 | C13 | O3 | HO3 | 180.0° | 179.9° |
| C8 | C14 | C13 | C12 | 179.9° | 175.5° |
| C8 | C14 | C13 | O3 | 63.0° | 55.5° |
| C8 | C14 | C13 | H131 | 56.0° | 64.7° |
| C14 | C8 | C9 | C7 | 179.7° | 179.7° |
| C14 | C8 | C9 | O1 | 0.3° | 0.6° |
| C14 | C8 | C9 | C10 | 179.4° | 179.8° |
| C14 | C8 | C7 | C6 | 179.8° | 179.9° |
| C14 | C8 | C7 | O7 | 0.5° | 0.0° |
| H141 | C14 | C13 | C12 | 63.6° | 64.2° |
| H141 | C14 | C13 | O3 | 179.3° | 175.8° |
| H141 | C14 | C13 | H131 | 60.3° | 55.7° |
| H141 | C14 | C8 | C9 | 11.5° | 171.3° |
| H141 | C14 | C8 | C7 | 168.2° | 9.0° |
| C12 | C13 | O3 | H131 | 123.9° | 120.1° |
| C13 | C12 | H121 | H122 | 118.1° | 119.9° |
| C12 | C13 | O3 | HO3 | 60.5° | 60.3° |
| O3 | C13 | C12 | H121 | 169.9° | 178.7° |
| O3 | C13 | C12 | H122 | 60.4° | 61.5° |
| H131 | C13 | C12 | H121 | 50.8° | 61.2° |
| H131 | C13 | C12 | H122 | 58.7° | 58.7° |
| H131 | C13 | O3 | HO3 | 63.4° | 59.8° |
| C8 | C9 | O1 | C10 | 179.1° | 179.2° |
| C8 | C9 | O1 | C2 | 179.3° | 179.7° |
| C8 | C9 | C10 | C4 | 179.9° | 179.7° |
| C8 | C9 | C10 | C5 | 0.2° | 0.5° |
| C9 | C8 | C7 | C6 | 0.2° | 0.2° |
| C9 | C8 | C7 | O7 | 179.9° | 179.7° |
| C7 | C8 | C9 | O1 | 179.4° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C6 | C5 | 0.6° | 0.1° |
| C8 | C7 | C6 | O7 | 179.7° | 180.0° |
| C8 | C7 | C6 | H61 | 179.3° | 180.0° |
| C8 | C7 | O7 | HO7 | 180.0° | 90.0° |
| C9 | O1 | C2 | C3 | 0.7° | 0.3° |
| C9 | O1 | C2 | C21 | 179.4° | 179.7° |
| O1 | C9 | C10 | C4 | 0.8° | 0.5° |
| O1 | C9 | C10 | C5 | 179.4° | 179.7° |
| C10 | C9 | O1 | C2 | 0.2° | 0.5° |
| C9 | C10 | C4 | C3 | 0.6° | 0.3° |
| C9 | C10 | C4 | O4 | 179.9° | 179.7° |
| C9 | C10 | C4 | C5 | 179.9° | 179.8° |
| C9 | C10 | C5 | O5 | 179.7° | 179.7° |
| C9 | C10 | C5 | C6 | 0.2° | 0.2° |
| O1 | C2 | C3 | C21 | 179.9° | 180.0° |
| O1 | C2 | C3 | C4 | 0.9° | 0.0° |
| O1 | C2 | C3 | H31 | 179.1° | 180.0° |
| O1 | C2 | C21 | C22 | 36.0° | 140.0° |
| O1 | C2 | C21 | C26 | 143.6° | 39.8° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | O4 | 179.3° | 180.0° |
| C2 | C3 | C4 | C10 | 0.2° | 0.0° |
| C3 | C2 | C21 | C22 | 143.8° | 40.0° |
| C3 | C2 | C21 | C26 | 36.6° | 140.3° |
| C21 | C2 | C3 | C4 | 179.3° | 180.0° |
| C21 | C2 | C3 | H31 | 0.8° | 0.0° |
| C2 | C21 | C22 | C26 | 179.6° | 179.8° |
| C2 | C21 | C22 | CL1 | 0.3° | 0.3° |
| C2 | C21 | C22 | C23 | 179.8° | 179.7° |
| C2 | C21 | C26 | C25 | 180.0° | 180.0° |
| C2 | C21 | C26 | H261 | 0.1° | 0.0° |
| C3 | C4 | O4 | C10 | 179.5° | 180.0° |
| C3 | C4 | C10 | C5 | 179.6° | 179.9° |
| H31 | C3 | C4 | O4 | 0.8° | 0.0° |
| H31 | C3 | C4 | C10 | 179.8° | 180.0° |
| O4 | C4 | C10 | C5 | 0.1° | 0.1° |
| C4 | C10 | C5 | O5 | 0.4° | 0.1° |
| C4 | C10 | C5 | C6 | 179.7° | 180.0° |
| C10 | C5 | O5 | C6 | 179.9° | 179.9° |
| C10 | C5 | O5 | HO5 | 180.0° | 89.9° |
| C10 | C5 | C6 | C7 | 0.6° | 0.1° |
| C10 | C5 | C6 | H61 | 179.3° | 180.0° |
| O5 | C5 | C6 | C7 | 179.3° | 180.0° |
| O5 | C5 | C6 | H61 | 0.7° | 0.1° |
| C6 | C5 | O5 | HO5 | 0.1° | 90.0° |
| C5 | C6 | C7 | H61 | 180.0° | 179.9° |
| C5 | C6 | C7 | O7 | 179.7° | 179.9° |
| C6 | C7 | O7 | HO7 | 0.3° | 90.0° |
| H61 | C6 | C7 | O7 | 0.4° | 0.0° |
| C21 | C22 | CL1 | C23 | 179.9° | 179.4° |
| C21 | C22 | C23 | C24 | 0.2° | 0.6° |
| C21 | C22 | C23 | H231 | 179.8° | 179.7° |
| C22 | C21 | C26 | C25 | 0.3° | 0.2° |
| C22 | C21 | C26 | H261 | 179.7° | 179.8° |
| C26 | C21 | C22 | CL1 | 179.9° | 180.0° |
| C26 | C21 | C22 | C23 | 0.2° | 0.5° |
| C21 | C26 | C25 | C24 | 0.5° | 0.0° |
| C21 | C26 | C25 | H261 | 180.0° | 180.0° |
| C21 | C26 | C25 | H251 | 179.4° | 180.0° |
| CL1 | C22 | C23 | C24 | 179.9° | 180.0° |
| CL1 | C22 | C23 | H231 | 0.1° | 0.3° |
| C22 | C23 | C24 | H231 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.4° | 0.4° |
| C22 | C23 | C24 | H241 | 179.7° | 179.8° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.5° | 0.1° |
| C23 | C24 | C25 | H251 | 179.4° | 180.0° |
| H231 | C23 | C24 | C25 | 179.6° | 179.9° |
| H231 | C23 | C24 | H241 | 0.4° | 0.0° |
| C24 | C25 | C26 | H251 | 179.9° | 180.0° |
| C24 | C25 | C26 | H261 | 179.5° | 180.0° |
| H241 | C24 | C25 | C26 | 179.5° | 179.9° |
| H241 | C24 | C25 | H251 | 0.6° | 0.1° |
| H251 | C25 | C26 | H261 | 0.5° | 0.0° |
