CP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.49Å | Aromatic |
| C1 | N3 | sing | 1.41Å | 1.38Å | |
| C1 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C6 | sing | 1.53Å | 1.48Å | |
| N3 | S7 | sing | 1.67Å | 1.64Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| C4 | C9 | doub | 1.37Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | S7 | sing | 1.83Å | 1.78Å | |
| C6 | H6C1 | sing | 1.09Å | 1.11Å | |
| C6 | H6C2 | sing | 1.09Å | 1.11Å | |
| S7 | O11 | doub | 1.42Å | 1.43Å | |
| S7 | O12 | doub | 1.42Å | 1.43Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C8 | H8C3 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | O15 | sing | 1.43Å | 1.42Å | |
| C13 | H13 | sing | 1.09Å | 1.11Å | |
| C14 | N16 | sing | 1.46Å | 1.49Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| O15 | C17 | sing | 1.43Å | 1.43Å | |
| N16 | C18 | sing | 1.46Å | 1.49Å | |
| N16 | C19 | sing | 1.34Å | 1.39Å | |
| C17 | C19 | sing | 1.50Å | 1.55Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C20 | sing | 1.51Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | O21 | doub | 1.21Å | 1.22Å | |
| C20 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å | |
| C24 | C26 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N3 | 113.1° | 119.0° |
| C2 | C1 | C4 | 119.0° | 117.9° |
| C1 | C2 | C5 | 120.8° | 120.6° |
| C1 | C2 | C6 | 110.4° | 113.3° |
| N3 | C1 | C4 | 128.0° | 123.1° |
| C1 | N3 | S7 | 110.1° | 107.3° |
| C1 | N3 | C8 | 122.7° | 126.3° |
| C1 | C4 | C9 | 119.4° | 121.3° |
| C1 | C4 | H4 | 120.3° | 119.3° |
| C5 | C2 | C6 | 128.7° | 126.1° |
| C2 | C5 | C10 | 119.7° | 120.9° |
| C2 | C5 | H5 | 120.2° | 119.6° |
| C2 | C6 | S7 | 103.9° | 101.1° |
| C2 | C6 | H6C1 | 114.3° | 111.1° |
| C2 | C6 | H6C2 | 114.3° | 111.1° |
| S7 | N3 | C8 | 124.0° | 126.3° |
| N3 | S7 | C6 | 96.3° | 99.3° |
| N3 | S7 | O11 | 108.5° | 103.8° |
| N3 | S7 | O12 | 106.9° | 103.1° |
| N3 | C8 | H8C1 | 122.8° | 109.5° |
| N3 | C8 | H8C2 | 107.5° | 109.5° |
| N3 | C8 | H8C3 | 107.5° | 109.4° |
| C9 | C4 | H4 | 120.3° | 119.4° |
| C4 | C9 | C10 | 121.7° | 120.1° |
| C4 | C9 | H9 | 119.1° | 119.9° |
| C10 | C5 | H5 | 120.2° | 119.5° |
| C5 | C10 | C9 | 119.5° | 119.3° |
| C5 | C10 | C13 | 119.5° | 120.3° |
| S7 | C6 | H6C1 | 114.3° | 111.3° |
| S7 | C6 | H6C2 | 114.3° | 110.9° |
| C6 | S7 | O11 | 111.4° | 112.1° |
| C6 | S7 | O12 | 111.2° | 112.1° |
| H6C1 | C6 | H6C2 | 96.2° | 111.0° |
| O11 | S7 | O12 | 119.7° | 122.6° |
| H8C1 | C8 | H8C2 | 107.5° | 109.5° |
| H8C1 | C8 | H8C3 | 107.5° | 109.4° |
| H8C2 | C8 | H8C3 | 102.3° | 109.5° |
| C10 | C9 | H9 | 119.2° | 120.0° |
| C9 | C10 | C13 | 121.0° | 120.4° |
| C10 | C13 | C14 | 111.3° | 109.5° |
| C10 | C13 | O15 | 110.2° | 109.6° |
| C10 | C13 | H13 | 109.1° | 109.5° |
| C14 | C13 | O15 | 108.1° | 109.1° |
| C14 | C13 | H13 | 109.0° | 109.5° |
| C13 | C14 | N16 | 114.0° | 109.3° |
| C13 | C14 | H141 | 110.5° | 109.5° |
| C13 | C14 | H142 | 110.5° | 109.5° |
| O15 | C13 | H13 | 109.1° | 109.6° |
| C13 | O15 | C17 | 117.2° | 107.0° |
| N16 | C14 | H141 | 110.5° | 109.4° |
| N16 | C14 | H142 | 110.5° | 109.5° |
| C14 | N16 | C18 | 116.7° | 119.5° |
| C14 | N16 | C19 | 123.3° | 121.1° |
| H141 | C14 | H142 | 99.8° | 109.6° |
| O15 | C17 | C19 | 115.0° | 110.6° |
| O15 | C17 | H171 | 110.2° | 109.1° |
| O15 | C17 | H172 | 110.2° | 109.3° |
| C18 | N16 | C19 | 120.0° | 119.5° |
| N16 | C18 | C20 | 115.7° | 109.5° |
| N16 | C18 | H181 | 109.9° | 109.5° |
| N16 | C18 | H182 | 110.0° | 109.5° |
| N16 | C19 | C17 | 116.7° | 121.9° |
| N16 | C19 | O21 | 123.7° | 119.1° |
| C19 | C17 | H171 | 110.2° | 109.3° |
| C19 | C17 | H172 | 110.2° | 109.3° |
| C17 | C19 | O21 | 119.6° | 119.0° |
| H171 | C17 | H172 | 100.0° | 109.1° |
| C20 | C18 | H181 | 110.0° | 109.5° |
| C20 | C18 | H182 | 110.0° | 109.5° |
| C18 | C20 | C22 | 122.0° | 120.0° |
| C18 | C20 | C23 | 119.6° | 120.0° |
| H181 | C18 | H182 | 100.3° | 109.5° |
| C22 | C20 | C23 | 118.4° | 120.0° |
| C20 | C22 | C24 | 120.8° | 120.0° |
| C20 | C22 | H22 | 119.6° | 120.0° |
| C20 | C23 | C25 | 120.9° | 120.0° |
| C20 | C23 | H23 | 119.5° | 120.0° |
| C24 | C22 | H22 | 119.6° | 120.0° |
| C22 | C24 | C26 | 120.0° | 120.0° |
| C22 | C24 | H24 | 120.0° | 120.0° |
| C25 | C23 | H23 | 119.6° | 120.0° |
| C23 | C25 | C26 | 120.1° | 120.0° |
| C23 | C25 | H25 | 120.0° | 120.0° |
| C26 | C24 | H24 | 120.0° | 120.0° |
| C24 | C26 | C25 | 119.9° | 120.0° |
| C24 | C26 | H26 | 120.1° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N3 | C4 | 179.3° | 179.9° |
| C1 | C2 | C5 | C6 | 179.5° | 179.9° |
| C2 | C1 | N3 | S7 | 17.3° | 0.4° |
| C2 | C1 | N3 | C8 | 177.9° | 180.0° |
| C2 | C1 | C4 | C9 | 0.5° | 0.0° |
| C2 | C1 | C4 | H4 | 179.5° | 179.9° |
| C1 | C2 | C5 | C10 | 0.4° | 0.1° |
| C1 | C2 | C5 | H5 | 179.6° | 180.0° |
| C1 | C2 | C6 | S7 | 14.9° | 0.2° |
| C1 | C2 | C6 | H6C1 | 110.4° | 118.0° |
| C1 | C2 | C6 | H6C2 | 140.2° | 117.9° |
| N3 | C1 | C2 | C5 | 180.0° | 180.0° |
| N3 | C1 | C2 | C6 | 0.4° | 0.1° |
| C1 | N3 | S7 | C8 | 160.3° | 179.6° |
| N3 | C1 | C4 | C9 | 179.8° | 179.9° |
| N3 | C1 | C4 | H4 | 0.3° | 0.0° |
| C1 | N3 | S7 | C6 | 23.4° | 0.4° |
| C1 | N3 | S7 | O11 | 138.5° | 115.3° |
| C1 | N3 | S7 | O12 | 91.1° | 115.9° |
| C1 | N3 | C8 | H8C1 | 180.0° | 179.9° |
| C1 | N3 | C8 | H8C2 | 54.8° | 59.9° |
| C1 | N3 | C8 | H8C3 | 54.7° | 60.1° |
| C4 | C1 | C2 | C5 | 0.6° | 0.1° |
| C4 | C1 | C2 | C6 | 179.0° | 180.0° |
| C4 | C1 | N3 | S7 | 162.0° | 179.7° |
| C4 | C1 | N3 | C8 | 1.4° | 0.2° |
| C1 | C4 | C9 | H4 | 180.0° | 179.9° |
| C1 | C4 | C9 | C10 | 0.2° | 0.0° |
| C1 | C4 | C9 | H9 | 179.9° | 180.0° |
| C2 | C5 | C10 | H5 | 180.0° | 179.9° |
| C5 | C2 | C6 | S7 | 164.7° | 179.7° |
| C5 | C2 | C6 | H6C1 | 70.0° | 62.1° |
| C5 | C2 | C6 | H6C2 | 39.4° | 62.0° |
| C2 | C5 | C10 | C9 | 0.0° | 0.1° |
| C2 | C5 | C10 | C13 | 179.4° | 179.9° |
| C2 | C6 | S7 | N3 | 22.0° | 0.3° |
| C6 | C2 | C5 | C10 | 179.2° | 180.0° |
| C6 | C2 | C5 | H5 | 0.8° | 0.1° |
| C2 | C6 | S7 | H6C1 | 125.3° | 118.0° |
| C2 | C6 | S7 | H6C2 | 125.3° | 117.9° |
| C2 | C6 | H6C1 | H6C2 | 120.2° | 124.2° |
| C2 | C6 | S7 | O11 | 134.7° | 108.8° |
| C2 | C6 | S7 | O12 | 89.0° | 108.7° |
| N3 | S7 | C6 | O11 | 112.8° | 109.1° |
| N3 | S7 | C6 | O12 | 110.9° | 108.4° |
| N3 | S7 | C6 | H6C1 | 103.3° | 117.7° |
| N3 | S7 | C6 | H6C2 | 147.2° | 118.2° |
| N3 | S7 | O11 | O12 | 123.0° | 115.8° |
| S7 | N3 | C8 | H8C1 | 22.0° | 0.4° |
| S7 | N3 | C8 | H8C2 | 103.2° | 119.6° |
| S7 | N3 | C8 | H8C3 | 147.3° | 120.4° |
| C8 | N3 | S7 | C6 | 176.3° | 180.0° |
| C8 | N3 | S7 | O11 | 61.1° | 64.3° |
| C8 | N3 | S7 | O12 | 69.3° | 64.5° |
| N3 | C8 | H8C1 | H8C2 | 125.2° | 120.1° |
| N3 | C8 | H8C1 | H8C3 | 125.3° | 119.9° |
| N3 | C8 | H8C2 | H8C3 | 113.1° | 120.0° |
| C4 | C9 | C10 | C5 | 0.1° | 0.0° |
| C4 | C9 | C10 | H9 | 180.0° | 180.0° |
| C4 | C9 | C10 | C13 | 179.3° | 180.0° |
| H4 | C4 | C9 | C10 | 179.9° | 180.0° |
| H4 | C4 | C9 | H9 | 0.1° | 0.0° |
| C5 | C10 | C9 | C13 | 179.4° | 180.0° |
| C5 | C10 | C9 | H9 | 179.9° | 180.0° |
| C5 | C10 | C13 | C14 | 70.7° | 89.8° |
| C5 | C10 | C13 | O15 | 169.4° | 29.8° |
| C5 | C10 | C13 | H13 | 49.7° | 150.0° |
| H5 | C5 | C10 | C9 | 180.0° | 180.0° |
| H5 | C5 | C10 | C13 | 0.6° | 0.0° |
| S7 | C6 | H6C1 | H6C2 | 120.2° | 124.0° |
| C6 | S7 | O11 | O12 | 132.2° | 138.0° |
| H6C1 | C6 | S7 | O11 | 9.5° | 133.2° |
| H6C1 | C6 | S7 | O12 | 145.8° | 9.3° |
| H6C2 | C6 | S7 | O11 | 100.0° | 9.1° |
| H6C2 | C6 | S7 | O12 | 36.3° | 133.4° |
| H8C1 | C8 | H8C2 | H8C3 | 113.0° | 120.0° |
| C9 | C10 | C13 | C14 | 109.9° | 90.2° |
| C9 | C10 | C13 | O15 | 10.0° | 150.2° |
| C9 | C10 | C13 | H13 | 129.7° | 30.0° |
| H9 | C9 | C10 | C13 | 0.7° | 0.0° |
| C10 | C13 | C14 | O15 | 121.2° | 119.9° |
| C10 | C13 | C14 | H13 | 120.4° | 120.2° |
| C10 | C13 | O15 | H13 | 119.7° | 120.2° |
| C10 | C13 | C14 | N16 | 165.6° | 171.9° |
| C10 | C13 | C14 | H141 | 40.3° | 68.3° |
| C10 | C13 | C14 | H142 | 69.2° | 51.9° |
| C10 | C13 | O15 | C17 | 178.3° | 166.1° |
| C14 | C13 | O15 | H13 | 118.4° | 119.9° |
| C13 | C14 | N16 | H141 | 125.2° | 119.9° |
| C13 | C14 | N16 | H142 | 125.2° | 120.0° |
| C13 | C14 | H141 | H142 | 116.4° | 120.1° |
| C14 | C13 | O15 | C17 | 59.9° | 74.0° |
| C13 | C14 | N16 | C18 | 163.2° | 164.5° |
| C13 | C14 | N16 | C19 | 17.3° | 15.6° |
| O15 | C13 | C14 | N16 | 44.4° | 51.9° |
| O15 | C13 | C14 | H141 | 80.9° | 171.8° |
| O15 | C13 | C14 | H142 | 169.6° | 68.0° |
| C13 | O15 | C17 | C19 | 44.3° | 55.6° |
| C13 | O15 | C17 | H171 | 80.9° | 64.7° |
| C13 | O15 | C17 | H172 | 169.6° | 176.0° |
| H13 | C13 | C14 | N16 | 74.1° | 68.0° |
| H13 | C13 | C14 | H141 | 160.7° | 51.9° |
| H13 | C13 | C14 | H142 | 51.2° | 172.1° |
| H13 | C13 | O15 | C17 | 58.6° | 45.9° |
| N16 | C14 | H141 | H142 | 116.4° | 120.1° |
| C14 | N16 | C18 | C19 | 179.5° | 180.0° |
| C14 | N16 | C19 | C17 | 0.4° | 0.3° |
| C14 | N16 | C18 | C20 | 108.1° | 90.0° |
| C14 | N16 | C18 | H181 | 126.7° | 150.0° |
| C14 | N16 | C18 | H182 | 17.2° | 30.0° |
| C14 | N16 | C19 | O21 | 179.7° | 179.7° |
| H141 | C14 | N16 | C18 | 71.5° | 44.6° |
| H141 | C14 | N16 | C19 | 108.0° | 135.5° |
| H142 | C14 | N16 | C18 | 38.0° | 75.6° |
| H142 | C14 | N16 | C19 | 142.5° | 104.4° |
| O15 | C17 | C19 | N16 | 11.9° | 20.0° |
| O15 | C17 | C19 | H171 | 125.3° | 120.2° |
| O15 | C17 | C19 | H172 | 125.3° | 120.4° |
| O15 | C17 | H171 | H172 | 116.0° | 119.4° |
| O15 | C17 | C19 | O21 | 168.2° | 160.0° |
| C18 | N16 | C19 | C17 | 179.9° | 179.7° |
| N16 | C18 | C20 | H181 | 125.3° | 120.0° |
| N16 | C18 | C20 | H182 | 125.3° | 120.0° |
| N16 | C18 | H181 | H182 | 115.8° | 120.0° |
| C18 | N16 | C19 | O21 | 0.2° | 0.2° |
| N16 | C18 | C20 | C22 | 20.1° | 90.1° |
| N16 | C18 | C20 | C23 | 159.9° | 90.3° |
| N16 | C19 | C17 | O21 | 179.9° | 180.0° |
| N16 | C19 | C17 | H171 | 113.4° | 100.2° |
| N16 | C19 | C17 | H172 | 137.1° | 140.4° |
| C19 | N16 | C18 | C20 | 72.4° | 90.0° |
| C19 | N16 | C18 | H181 | 52.8° | 30.0° |
| C19 | N16 | C18 | H182 | 162.3° | 150.0° |
| C19 | C17 | H171 | H172 | 116.0° | 119.5° |
| H171 | C17 | C19 | O21 | 66.5° | 79.8° |
| H172 | C17 | C19 | O21 | 43.0° | 39.6° |
| C20 | C18 | H181 | H182 | 115.8° | 120.0° |
| C18 | C20 | C22 | C23 | 180.0° | 179.7° |
| C18 | C20 | C22 | C24 | 179.8° | 180.0° |
| C18 | C20 | C22 | H22 | 0.2° | 0.0° |
| C18 | C20 | C23 | C25 | 179.9° | 179.8° |
| C18 | C20 | C23 | H23 | 0.1° | 0.3° |
| H181 | C18 | C20 | C22 | 145.4° | 30.0° |
| H181 | C18 | C20 | C23 | 34.6° | 149.7° |
| H182 | C18 | C20 | C22 | 105.1° | 150.0° |
| H182 | C18 | C20 | C23 | 74.8° | 29.7° |
| C20 | C22 | C24 | H22 | 180.0° | 179.9° |
| C22 | C20 | C23 | C25 | 0.1° | 0.5° |
| C22 | C20 | C23 | H23 | 179.9° | 179.9° |
| C20 | C22 | C24 | C26 | 0.2° | 0.1° |
| C20 | C22 | C24 | H24 | 179.8° | 179.9° |
| C23 | C20 | C22 | C24 | 0.2° | 0.3° |
| C23 | C20 | C22 | H22 | 179.8° | 179.7° |
| C20 | C23 | C25 | H23 | 180.0° | 179.5° |
| C20 | C23 | C25 | C26 | 0.0° | 0.5° |
| C20 | C23 | C25 | H25 | 180.0° | 179.7° |
| C22 | C24 | C26 | H24 | 180.0° | 180.0° |
| C22 | C24 | C26 | C25 | 0.1° | 0.1° |
| C22 | C24 | C26 | H26 | 180.0° | 179.9° |
| H22 | C22 | C24 | C26 | 179.8° | 180.0° |
| H22 | C22 | C24 | H24 | 0.2° | 0.0° |
| C23 | C25 | C26 | C24 | 0.0° | 0.3° |
| C23 | C25 | C26 | H25 | 180.0° | 179.8° |
| C23 | C25 | C26 | H26 | 179.9° | 179.9° |
| H23 | C23 | C25 | C26 | 180.0° | 180.0° |
| H23 | C23 | C25 | H25 | 0.0° | 0.2° |
| C24 | C26 | C25 | H26 | 180.0° | 179.9° |
| C24 | C26 | C25 | H25 | 180.0° | 179.9° |
| H24 | C24 | C26 | C25 | 179.9° | 180.0° |
| H24 | C24 | C26 | H26 | 0.0° | 0.1° |
| H25 | C25 | C26 | H26 | 0.0° | 0.1° |
