CP4
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C0 | C1 | doub | 1.41Å | 1.40Å | Aromatic |
C0 | C2 | sing | 1.42Å | 1.51Å | Aromatic |
C0 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
C1 | N4 | sing | 1.37Å | 1.34Å | Aromatic |
C1 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
C2 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C7 | doub | 1.37Å | 1.43Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
N4 | C6 | sing | 1.38Å | 1.31Å | Aromatic |
N4 | HN4 | sing | 0.97Å | 1.02Å | |
C5 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | C9 | sing | 1.47Å | 1.49Å | |
C7 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
C7 | CL10 | sing | 1.74Å | 1.74Å | |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | N11 | sing | 1.35Å | 1.37Å | |
C9 | O12 | doub | 1.22Å | 1.24Å | |
N11 | C13 | sing | 1.46Å | 1.47Å | |
N11 | H11 | sing | 0.97Å | 1.02Å | |
C13 | C14 | sing | 1.53Å | 1.54Å | |
C13 | H131 | sing | 1.09Å | 1.11Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | O15 | sing | 1.43Å | 1.45Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.12Å | |
O15 | C16 | sing | 1.43Å | 1.45Å | |
C16 | C17 | sing | 1.53Å | 1.55Å | |
C16 | H161 | sing | 1.09Å | 1.11Å | |
C16 | H162 | sing | 1.09Å | 1.12Å | |
C17 | O18 | sing | 1.43Å | 1.44Å | |
C17 | H171 | sing | 1.09Å | 1.12Å | |
C17 | H172 | sing | 1.09Å | 1.11Å | |
O18 | C19 | sing | 1.43Å | 1.44Å | |
C19 | C20 | sing | 1.53Å | 1.56Å | |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.11Å | |
C20 | N21 | sing | 1.46Å | 1.48Å | |
C20 | H201 | sing | 1.09Å | 1.12Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
N21 | C22 | sing | 1.35Å | 1.37Å | |
N21 | H21 | sing | 0.97Å | 1.02Å | |
C22 | C23 | sing | 1.47Å | 1.50Å | |
C22 | O24 | doub | 1.22Å | 1.23Å | |
C23 | N25 | sing | 1.38Å | 1.32Å | Aromatic |
C23 | C26 | doub | 1.36Å | 1.36Å | Aromatic |
N25 | C27 | sing | 1.38Å | 1.35Å | Aromatic |
N25 | H25 | sing | 0.97Å | 1.02Å | |
C26 | C28 | sing | 1.42Å | 1.51Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.10Å | |
C27 | C28 | doub | 1.41Å | 1.41Å | Aromatic |
C27 | C29 | sing | 1.39Å | 1.43Å | Aromatic |
C28 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
C29 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.10Å | |
C30 | C32 | doub | 1.37Å | 1.43Å | Aromatic |
C30 | H30 | sing | 1.08Å | 1.10Å | |
C31 | C32 | sing | 1.39Å | 1.44Å | Aromatic |
C31 | H31 | sing | 1.08Å | 1.10Å | |
C32 | CL33 | sing | 1.74Å | 1.74Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C0 | C2 | 102.6° | 106.9° |
C1 | C0 | C3 | 122.3° | 119.7° |
C0 | C1 | N4 | 108.8° | 107.4° |
C0 | C1 | C5 | 121.5° | 119.4° |
C2 | C0 | C3 | 135.1° | 133.3° |
C0 | C2 | C6 | 106.9° | 107.8° |
C0 | C2 | H2 | 131.0° | 126.1° |
C0 | C3 | C7 | 117.5° | 119.8° |
C0 | C3 | H3 | 120.9° | 120.1° |
N4 | C1 | C5 | 129.7° | 133.2° |
C1 | N4 | C6 | 112.2° | 108.8° |
C1 | N4 | HN4 | 124.9° | 125.7° |
C1 | C5 | C8 | 117.2° | 119.8° |
C1 | C5 | H5 | 121.0° | 120.1° |
C6 | C2 | H2 | 122.0° | 126.1° |
C2 | C6 | N4 | 109.4° | 109.1° |
C2 | C6 | C9 | 128.0° | 125.4° |
C7 | C3 | H3 | 121.7° | 120.1° |
C3 | C7 | C8 | 120.7° | 120.6° |
C3 | C7 | CL10 | 119.5° | 119.7° |
C6 | N4 | HN4 | 122.9° | 125.5° |
N4 | C6 | C9 | 122.6° | 125.5° |
C8 | C5 | H5 | 121.8° | 120.1° |
C5 | C8 | C7 | 120.8° | 120.7° |
C5 | C8 | H8 | 119.7° | 119.7° |
C6 | C9 | N11 | 121.1° | 120.0° |
C6 | C9 | O12 | 116.4° | 120.0° |
C8 | C7 | CL10 | 119.8° | 119.7° |
C7 | C8 | H8 | 119.4° | 119.7° |
N11 | C9 | O12 | 122.5° | 120.0° |
C9 | N11 | C13 | 121.9° | 120.0° |
C9 | N11 | H11 | 115.5° | 120.0° |
C13 | N11 | H11 | 122.6° | 120.0° |
N11 | C13 | C14 | 115.0° | 109.5° |
N11 | C13 | H131 | 110.2° | 109.5° |
N11 | C13 | H132 | 110.2° | 109.5° |
C14 | C13 | H131 | 110.2° | 109.4° |
C14 | C13 | H132 | 110.1° | 109.4° |
C13 | C14 | O15 | 105.8° | 109.5° |
C13 | C14 | H141 | 113.6° | 109.5° |
C13 | C14 | H142 | 113.6° | 109.5° |
H131 | C13 | H132 | 100.1° | 109.5° |
O15 | C14 | H141 | 113.6° | 109.5° |
O15 | C14 | H142 | 113.5° | 109.5° |
C14 | O15 | C16 | 115.6° | 106.8° |
H141 | C14 | H142 | 96.9° | 109.4° |
O15 | C16 | C17 | 106.2° | 109.5° |
O15 | C16 | H161 | 113.5° | 109.4° |
O15 | C16 | H162 | 113.5° | 109.5° |
C17 | C16 | H161 | 113.4° | 109.6° |
C17 | C16 | H162 | 113.4° | 109.4° |
C16 | C17 | O18 | 109.0° | 109.5° |
C16 | C17 | H171 | 112.4° | 109.4° |
C16 | C17 | H172 | 112.4° | 109.6° |
H161 | C16 | H162 | 97.0° | 109.4° |
O18 | C17 | H171 | 112.4° | 109.4° |
O18 | C17 | H172 | 112.4° | 109.5° |
C17 | O18 | C19 | 114.4° | 106.8° |
H171 | C17 | H172 | 98.0° | 109.5° |
O18 | C19 | C20 | 109.0° | 109.5° |
O18 | C19 | H191 | 112.4° | 109.5° |
O18 | C19 | H192 | 112.4° | 109.5° |
C20 | C19 | H191 | 112.3° | 109.5° |
C20 | C19 | H192 | 112.3° | 109.5° |
C19 | C20 | N21 | 113.7° | 109.5° |
C19 | C20 | H201 | 110.7° | 109.5° |
C19 | C20 | H202 | 110.7° | 109.4° |
H191 | C19 | H192 | 98.1° | 109.5° |
N21 | C20 | H201 | 110.6° | 109.5° |
N21 | C20 | H202 | 110.6° | 109.4° |
C20 | N21 | C22 | 121.7° | 120.1° |
C20 | N21 | H21 | 123.2° | 120.0° |
H201 | C20 | H202 | 99.6° | 109.5° |
C22 | N21 | H21 | 115.1° | 119.9° |
N21 | C22 | C23 | 121.8° | 120.0° |
N21 | C22 | O24 | 122.0° | 119.9° |
C23 | C22 | O24 | 116.2° | 120.0° |
C22 | C23 | N25 | 121.6° | 125.5° |
C22 | C23 | C26 | 128.8° | 125.4° |
N25 | C23 | C26 | 109.6° | 109.1° |
C23 | N25 | C27 | 111.9° | 108.8° |
C23 | N25 | H25 | 123.1° | 125.6° |
C23 | C26 | C28 | 106.8° | 107.7° |
C23 | C26 | H26 | 122.5° | 126.1° |
C27 | N25 | H25 | 125.0° | 125.6° |
N25 | C27 | C28 | 108.9° | 107.4° |
N25 | C27 | C29 | 129.5° | 133.2° |
C28 | C26 | H26 | 130.7° | 126.1° |
C26 | C28 | C27 | 102.9° | 107.0° |
C26 | C28 | C30 | 135.1° | 133.3° |
C28 | C27 | C29 | 121.6° | 119.4° |
C27 | C28 | C30 | 122.0° | 119.7° |
C27 | C29 | C31 | 117.2° | 119.9° |
C27 | C29 | H29 | 121.3° | 120.1° |
C28 | C30 | C32 | 117.4° | 119.8° |
C28 | C30 | H30 | 120.9° | 120.1° |
C31 | C29 | H29 | 121.6° | 120.1° |
C29 | C31 | C32 | 121.0° | 120.6° |
C29 | C31 | H31 | 119.4° | 119.7° |
C32 | C30 | H30 | 121.7° | 120.1° |
C30 | C32 | C31 | 120.8° | 120.6° |
C30 | C32 | CL33 | 119.4° | 119.7° |
C32 | C31 | H31 | 119.6° | 119.6° |
C31 | C32 | CL33 | 119.9° | 119.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C0 | C2 | C3 | 179.8° | 179.7° |
C0 | C1 | N4 | C5 | 179.7° | 180.0° |
C1 | C0 | C2 | C6 | 0.3° | 0.0° |
C1 | C0 | C2 | H2 | 179.7° | 179.9° |
C1 | C0 | C3 | C7 | 0.1° | 0.5° |
C1 | C0 | C3 | H3 | 179.9° | 179.7° |
C0 | C1 | N4 | C6 | 0.1° | 0.1° |
C0 | C1 | N4 | HN4 | 179.9° | 180.0° |
C0 | C1 | C5 | C8 | 0.3° | 0.0° |
C0 | C1 | C5 | H5 | 179.7° | 179.9° |
C2 | C0 | C1 | N4 | 0.3° | 0.1° |
C2 | C0 | C1 | C5 | 180.0° | 180.0° |
C0 | C2 | C6 | H2 | 180.0° | 179.9° |
C2 | C0 | C3 | C7 | 179.7° | 179.8° |
C2 | C0 | C3 | H3 | 0.3° | 0.0° |
C0 | C2 | C6 | N4 | 0.3° | 0.0° |
C0 | C2 | C6 | C9 | 179.5° | 180.0° |
C3 | C0 | C1 | N4 | 179.9° | 179.7° |
C3 | C0 | C1 | C5 | 0.1° | 0.2° |
C3 | C0 | C2 | C6 | 179.8° | 179.7° |
C3 | C0 | C2 | H2 | 0.1° | 0.4° |
C0 | C3 | C7 | H3 | 180.0° | 179.7° |
C0 | C3 | C7 | C8 | 0.1° | 0.6° |
C0 | C3 | C7 | CL10 | 179.8° | 179.8° |
C1 | N4 | C6 | C2 | 0.1° | 0.0° |
C1 | N4 | C6 | HN4 | 180.0° | 180.0° |
N4 | C1 | C5 | C8 | 180.0° | 179.9° |
N4 | C1 | C5 | H5 | 0.1° | 0.0° |
C1 | N4 | C6 | C9 | 179.4° | 179.9° |
C5 | C1 | N4 | C6 | 179.9° | 180.0° |
C5 | C1 | N4 | HN4 | 0.1° | 0.0° |
C1 | C5 | C8 | H5 | 179.9° | 179.9° |
C1 | C5 | C8 | C7 | 0.3° | 0.1° |
C1 | C5 | C8 | H8 | 179.7° | 180.0° |
C2 | C6 | N4 | C9 | 179.3° | 180.0° |
C2 | C6 | N4 | HN4 | 179.9° | 180.0° |
C2 | C6 | C9 | N11 | 0.6° | 180.0° |
C2 | C6 | C9 | O12 | 179.2° | 0.0° |
H2 | C2 | C6 | N4 | 179.8° | 179.9° |
H2 | C2 | C6 | C9 | 0.5° | 0.1° |
C3 | C7 | C8 | C5 | 0.1° | 0.4° |
C3 | C7 | C8 | CL10 | 179.7° | 179.6° |
C3 | C7 | C8 | H8 | 179.9° | 179.7° |
H3 | C3 | C7 | C8 | 179.9° | 179.7° |
H3 | C3 | C7 | CL10 | 0.2° | 0.0° |
N4 | C6 | C9 | N11 | 178.6° | 0.0° |
N4 | C6 | C9 | O12 | 0.0° | 180.0° |
HN4 | N4 | C6 | C9 | 0.6° | 0.0° |
C5 | C8 | C7 | H8 | 180.0° | 179.9° |
C5 | C8 | C7 | CL10 | 179.6° | 180.0° |
H5 | C5 | C8 | C7 | 179.6° | 180.0° |
H5 | C5 | C8 | H8 | 0.3° | 0.1° |
C6 | C9 | N11 | O12 | 178.5° | 180.0° |
C6 | C9 | N11 | C13 | 176.4° | 180.0° |
C6 | C9 | N11 | H11 | 3.6° | 0.0° |
CL10 | C7 | C8 | H8 | 0.4° | 0.1° |
C9 | N11 | C13 | H11 | 180.0° | 179.9° |
C9 | N11 | C13 | C14 | 112.7° | 180.0° |
C9 | N11 | C13 | H131 | 122.0° | 60.1° |
C9 | N11 | C13 | H132 | 12.5° | 60.0° |
O12 | C9 | N11 | C13 | 2.1° | 0.0° |
O12 | C9 | N11 | H11 | 177.9° | 180.0° |
N11 | C13 | C14 | H131 | 125.3° | 120.1° |
N11 | C13 | C14 | H132 | 125.3° | 120.0° |
N11 | C13 | H131 | H132 | 116.1° | 120.0° |
N11 | C13 | C14 | O15 | 71.3° | 60.0° |
N11 | C13 | C14 | H141 | 53.9° | 180.0° |
N11 | C13 | C14 | H142 | 163.5° | 60.0° |
H11 | N11 | C13 | C14 | 67.3° | 0.0° |
H11 | N11 | C13 | H131 | 58.0° | 120.0° |
H11 | N11 | C13 | H132 | 167.5° | 120.0° |
C14 | C13 | H131 | H132 | 116.0° | 119.9° |
C13 | C14 | O15 | H141 | 125.3° | 120.1° |
C13 | C14 | O15 | H142 | 125.3° | 120.0° |
C13 | C14 | H141 | H142 | 119.6° | 120.0° |
C13 | C14 | O15 | C16 | 99.0° | 180.0° |
H131 | C13 | C14 | O15 | 163.4° | 60.1° |
H131 | C13 | C14 | H141 | 71.3° | 60.0° |
H131 | C13 | C14 | H142 | 38.2° | 179.9° |
H132 | C13 | C14 | O15 | 54.0° | 180.0° |
H132 | C13 | C14 | H141 | 179.2° | 60.0° |
H132 | C13 | C14 | H142 | 71.3° | 60.0° |
O15 | C14 | H141 | H142 | 119.5° | 119.9° |
C14 | O15 | C16 | C17 | 149.0° | 180.0° |
C14 | O15 | C16 | H161 | 23.8° | 59.9° |
C14 | O15 | C16 | H162 | 85.8° | 60.0° |
H141 | C14 | O15 | C16 | 135.7° | 59.9° |
H142 | C14 | O15 | C16 | 26.3° | 60.0° |
O15 | C16 | C17 | H161 | 125.3° | 120.0° |
O15 | C16 | C17 | H162 | 125.3° | 120.0° |
O15 | C16 | H161 | H162 | 119.5° | 120.0° |
O15 | C16 | C17 | O18 | 60.0° | 60.1° |
O15 | C16 | C17 | H171 | 174.7° | 180.0° |
O15 | C16 | C17 | H172 | 65.3° | 60.0° |
C17 | C16 | H161 | H162 | 119.3° | 120.0° |
C16 | C17 | O18 | H171 | 125.3° | 119.9° |
C16 | C17 | O18 | H172 | 125.3° | 120.1° |
C16 | C17 | H171 | H172 | 118.3° | 120.1° |
C16 | C17 | O18 | C19 | 150.0° | 180.0° |
H161 | C16 | C17 | O18 | 65.2° | 60.0° |
H161 | C16 | C17 | H171 | 60.0° | 59.9° |
H161 | C16 | C17 | H172 | 169.5° | 180.0° |
H162 | C16 | C17 | O18 | 174.7° | 180.0° |
H162 | C16 | C17 | H171 | 49.4° | 60.1° |
H162 | C16 | C17 | H172 | 60.0° | 60.0° |
O18 | C17 | H171 | H172 | 118.3° | 120.0° |
C17 | O18 | C19 | C20 | 102.1° | 180.0° |
C17 | O18 | C19 | H191 | 23.1° | 60.0° |
C17 | O18 | C19 | H192 | 132.6° | 60.0° |
H171 | C17 | O18 | C19 | 84.8° | 60.1° |
H172 | C17 | O18 | C19 | 24.6° | 59.9° |
O18 | C19 | C20 | H191 | 125.2° | 120.0° |
O18 | C19 | C20 | H192 | 125.3° | 120.0° |
O18 | C19 | H191 | H192 | 118.4° | 120.0° |
O18 | C19 | C20 | N21 | 71.9° | 60.0° |
O18 | C19 | C20 | H201 | 53.4° | 180.0° |
O18 | C19 | C20 | H202 | 162.8° | 60.0° |
C20 | C19 | H191 | H192 | 118.2° | 120.0° |
C19 | C20 | N21 | H201 | 125.3° | 120.0° |
C19 | C20 | N21 | H202 | 125.3° | 120.0° |
C19 | C20 | H201 | H202 | 116.5° | 120.0° |
C19 | C20 | N21 | C22 | 105.3° | 180.0° |
C19 | C20 | N21 | H21 | 74.7° | 0.0° |
H191 | C19 | C20 | N21 | 162.9° | 60.0° |
H191 | C19 | C20 | H201 | 71.8° | 60.0° |
H191 | C19 | C20 | H202 | 37.6° | 179.9° |
H192 | C19 | C20 | N21 | 53.4° | 180.0° |
H192 | C19 | C20 | H201 | 178.7° | 60.0° |
H192 | C19 | C20 | H202 | 71.9° | 60.1° |
N21 | C20 | H201 | H202 | 116.4° | 120.0° |
C20 | N21 | C22 | H21 | 180.0° | 180.0° |
C20 | N21 | C22 | C23 | 178.5° | 180.0° |
C20 | N21 | C22 | O24 | 0.0° | 0.0° |
H201 | C20 | N21 | C22 | 20.0° | 59.9° |
H201 | C20 | N21 | H21 | 160.0° | 120.0° |
H202 | C20 | N21 | C22 | 129.4° | 60.1° |
H202 | C20 | N21 | H21 | 50.6° | 120.0° |
N21 | C22 | C23 | O24 | 178.6° | 180.0° |
N21 | C22 | C23 | N25 | 172.0° | 0.0° |
N21 | C22 | C23 | C26 | 6.9° | 179.8° |
H21 | N21 | C22 | C23 | 1.5° | 0.0° |
H21 | N21 | C22 | O24 | 180.0° | 180.0° |
C22 | C23 | N25 | C26 | 179.1° | 179.8° |
C22 | C23 | N25 | C27 | 179.1° | 180.0° |
C22 | C23 | N25 | H25 | 0.9° | 0.0° |
C22 | C23 | C26 | C28 | 179.2° | 179.9° |
C22 | C23 | C26 | H26 | 0.8° | 0.1° |
O24 | C22 | C23 | N25 | 6.6° | 180.0° |
O24 | C22 | C23 | C26 | 174.5° | 0.3° |
C23 | N25 | C27 | H25 | 180.0° | 180.0° |
N25 | C23 | C26 | C28 | 0.1° | 0.3° |
N25 | C23 | C26 | H26 | 179.8° | 179.7° |
C23 | N25 | C27 | C28 | 0.2° | 0.0° |
C23 | N25 | C27 | C29 | 180.0° | 180.0° |
C26 | C23 | N25 | C27 | 0.0° | 0.2° |
C26 | C23 | N25 | H25 | 180.0° | 179.8° |
C23 | C26 | C28 | H26 | 180.0° | 180.0° |
C23 | C26 | C28 | C27 | 0.3° | 0.3° |
C23 | C26 | C28 | C30 | 179.6° | 179.9° |
N25 | C27 | C28 | C26 | 0.3° | 0.2° |
N25 | C27 | C28 | C29 | 179.8° | 180.0° |
N25 | C27 | C28 | C30 | 179.7° | 180.0° |
N25 | C27 | C29 | C31 | 179.8° | 180.0° |
N25 | C27 | C29 | H29 | 0.2° | 0.0° |
H25 | N25 | C27 | C28 | 179.8° | 180.0° |
H25 | N25 | C27 | C29 | 0.1° | 0.0° |
C26 | C28 | C27 | C30 | 179.4° | 179.8° |
C26 | C28 | C27 | C29 | 179.9° | 179.8° |
C26 | C28 | C30 | C32 | 179.4° | 179.7° |
C26 | C28 | C30 | H30 | 0.6° | 0.3° |
H26 | C26 | C28 | C27 | 179.7° | 179.6° |
H26 | C26 | C28 | C30 | 0.4° | 0.1° |
C28 | C27 | C29 | C31 | 0.5° | 0.0° |
C28 | C27 | C29 | H29 | 179.5° | 180.0° |
C27 | C28 | C30 | C32 | 0.2° | 0.0° |
C27 | C28 | C30 | H30 | 179.8° | 180.0° |
C29 | C27 | C28 | C30 | 0.5° | 0.0° |
C27 | C29 | C31 | H29 | 180.0° | 180.0° |
C27 | C29 | C31 | C32 | 0.2° | 0.0° |
C27 | C29 | C31 | H31 | 179.8° | 180.0° |
C28 | C30 | C32 | H30 | 180.0° | 180.0° |
C28 | C30 | C32 | C31 | 0.2° | 0.0° |
C28 | C30 | C32 | CL33 | 179.7° | 180.0° |
C29 | C31 | C32 | C30 | 0.1° | 0.0° |
C29 | C31 | C32 | H31 | 179.9° | 180.0° |
C29 | C31 | C32 | CL33 | 179.7° | 180.0° |
H29 | C29 | C31 | C32 | 179.9° | 180.0° |
H29 | C29 | C31 | H31 | 0.2° | 0.0° |
C30 | C32 | C31 | CL33 | 179.9° | 180.0° |
C30 | C32 | C31 | H31 | 179.9° | 180.0° |
H30 | C30 | C32 | C31 | 179.9° | 180.0° |
H30 | C30 | C32 | CL33 | 0.2° | 0.0° |
H31 | C31 | C32 | CL33 | 0.2° | 0.0° |