TTC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | C31 | sing | 1.53Å | 1.55Å | |
C25 | C21 | sing | 1.53Å | 1.56Å | |
C25 | H251 | sing | 1.09Å | 1.12Å | |
C25 | H252 | sing | 1.09Å | 1.11Å | |
C31 | H311 | sing | 1.09Å | 1.11Å | |
C31 | H312 | sing | 1.09Å | 1.12Å | |
C31 | H313 | sing | 1.09Å | 1.12Å | |
C21 | O24 | sing | 1.43Å | 1.32Å | |
C21 | C16 | sing | 1.51Å | 1.52Å | |
C21 | C20 | sing | 1.51Å | 1.57Å | |
O24 | H241 | sing | 0.97Å | 0.95Å | |
C16 | C15 | doub | 1.36Å | 1.43Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | O23 | doub | 1.21Å | 1.32Å | |
C20 | O22 | sing | 1.35Å | 1.38Å | |
C15 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
C15 | C19 | sing | 1.51Å | 1.53Å | |
C17 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C17 | H171 | sing | 1.08Å | 1.10Å | |
O22 | C19 | sing | 1.45Å | 1.46Å | |
C14 | O18 | doub | 1.22Å | 1.32Å | |
C14 | N12 | sing | 1.35Å | 1.37Å | Aromatic |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.11Å | |
C13 | N12 | sing | 1.37Å | 1.31Å | Aromatic |
C13 | C9 | sing | 1.48Å | 1.40Å | Aromatic |
N12 | C11 | sing | 1.47Å | 1.48Å | |
C9 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
C9 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
C11 | C8 | sing | 1.51Å | 1.52Å | |
C11 | H111 | sing | 1.09Å | 1.12Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C8 | C7 | sing | 1.36Å | 1.33Å | Aromatic |
N10 | C5 | doub | 1.33Å | 1.40Å | Aromatic |
C7 | C6 | doub | 1.41Å | 1.44Å | Aromatic |
C7 | H71 | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
C4 | C3 | doub | 1.36Å | 1.41Å | Aromatic |
C4 | H41 | sing | 1.08Å | 1.10Å | |
C1 | C2 | doub | 1.37Å | 1.40Å | Aromatic |
C1 | C27 | sing | 1.51Å | 1.53Å | |
C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
C3 | H31 | sing | 1.08Å | 1.10Å | |
C2 | O26 | sing | 1.36Å | 1.37Å | |
C27 | N28 | sing | 1.47Å | 1.49Å | |
C27 | H271 | sing | 1.09Å | 1.12Å | |
C27 | H272 | sing | 1.09Å | 1.11Å | |
N28 | C29 | sing | 1.47Å | 1.46Å | |
N28 | C30 | sing | 1.47Å | 1.47Å | |
C29 | H291 | sing | 1.09Å | 1.12Å | |
C29 | H292 | sing | 1.09Å | 1.12Å | |
C29 | H293 | sing | 1.09Å | 1.11Å | |
C30 | H301 | sing | 1.09Å | 1.11Å | |
C30 | H302 | sing | 1.09Å | 1.12Å | |
C30 | H303 | sing | 1.09Å | 1.12Å | |
O26 | H261 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C25 | C21 | 115.5° | 109.5° |
C31 | C25 | H251 | 110.1° | 109.5° |
C31 | C25 | H252 | 110.0° | 109.5° |
C25 | C31 | H311 | 110.0° | 109.5° |
C25 | C31 | H312 | 115.5° | 109.5° |
C25 | C31 | H313 | 110.1° | 109.5° |
C21 | C25 | H251 | 110.0° | 109.4° |
C21 | C25 | H252 | 110.1° | 109.5° |
C25 | C21 | O24 | 108.8° | 109.4° |
C25 | C21 | C16 | 108.9° | 109.5° |
C25 | C21 | C20 | 111.5° | 109.5° |
H251 | C25 | H252 | 100.2° | 109.5° |
H311 | C31 | H312 | 110.0° | 109.4° |
H311 | C31 | H313 | 100.2° | 109.4° |
H312 | C31 | H313 | 110.0° | 109.5° |
O24 | C21 | C16 | 112.1° | 109.5° |
O24 | C21 | C20 | 107.8° | 109.6° |
C21 | O24 | H241 | 108.8° | 106.8° |
C16 | C21 | C20 | 107.8° | 109.4° |
C21 | C16 | C15 | 120.9° | 122.2° |
C21 | C16 | C17 | 127.3° | 118.4° |
C21 | C20 | O23 | 122.9° | 121.8° |
C21 | C20 | O22 | 119.5° | 116.4° |
C15 | C16 | C17 | 111.8° | 119.4° |
C16 | C15 | C14 | 123.8° | 119.1° |
C16 | C15 | C19 | 116.8° | 122.7° |
C16 | C17 | C13 | 123.6° | 120.3° |
C16 | C17 | H171 | 117.8° | 119.9° |
O23 | C20 | O22 | 117.6° | 121.8° |
C20 | O22 | C19 | 120.7° | 116.9° |
C14 | C15 | C19 | 119.4° | 118.2° |
C15 | C14 | O18 | 121.9° | 119.5° |
C15 | C14 | N12 | 119.5° | 120.9° |
C15 | C19 | O22 | 111.6° | 110.3° |
C15 | C19 | H191 | 111.4° | 109.3° |
C15 | C19 | H192 | 111.4° | 109.4° |
C13 | C17 | H171 | 118.7° | 119.8° |
C17 | C13 | N12 | 122.1° | 119.8° |
C17 | C13 | C9 | 128.0° | 130.4° |
O22 | C19 | H191 | 111.4° | 109.3° |
O22 | C19 | H192 | 111.4° | 109.4° |
O18 | C14 | N12 | 118.5° | 119.6° |
C14 | N12 | C13 | 119.1° | 120.5° |
C14 | N12 | C11 | 126.8° | 130.8° |
H191 | C19 | H192 | 98.9° | 109.1° |
N12 | C13 | C9 | 109.8° | 109.8° |
C13 | N12 | C11 | 114.0° | 108.7° |
C13 | C9 | C8 | 108.6° | 108.2° |
C13 | C9 | N10 | 124.7° | 131.0° |
N12 | C11 | C8 | 101.3° | 106.4° |
N12 | C11 | H111 | 115.3° | 110.1° |
N12 | C11 | H112 | 115.3° | 110.1° |
C8 | C9 | N10 | 126.7° | 120.8° |
C9 | C8 | C11 | 106.2° | 106.8° |
C9 | C8 | C7 | 117.8° | 120.5° |
C9 | N10 | C5 | 113.9° | 121.5° |
C8 | C11 | H111 | 115.4° | 110.1° |
C8 | C11 | H112 | 115.4° | 110.0° |
C11 | C8 | C7 | 135.9° | 132.7° |
H111 | C11 | H112 | 95.1° | 110.0° |
C8 | C7 | C6 | 119.3° | 118.1° |
C8 | C7 | H71 | 116.7° | 120.9° |
N10 | C5 | C6 | 123.0° | 120.1° |
N10 | C5 | C4 | 114.4° | 120.8° |
C6 | C7 | H71 | 124.0° | 120.9° |
C7 | C6 | C5 | 119.3° | 119.0° |
C7 | C6 | C1 | 122.4° | 121.2° |
C6 | C5 | C4 | 122.6° | 119.1° |
C5 | C6 | C1 | 118.3° | 119.8° |
C5 | C4 | C3 | 118.8° | 119.8° |
C5 | C4 | H41 | 119.0° | 120.1° |
C6 | C1 | C2 | 119.1° | 119.5° |
C6 | C1 | C27 | 124.7° | 120.3° |
C3 | C4 | H41 | 122.2° | 120.1° |
C4 | C3 | C2 | 120.0° | 121.0° |
C4 | C3 | H31 | 120.1° | 119.5° |
C2 | C1 | C27 | 116.2° | 120.2° |
C1 | C2 | C3 | 121.2° | 120.8° |
C1 | C2 | O26 | 122.4° | 119.6° |
C1 | C27 | N28 | 113.9° | 109.5° |
C1 | C27 | H271 | 110.6° | 109.5° |
C1 | C27 | H272 | 110.6° | 109.4° |
C2 | C3 | H31 | 120.0° | 119.5° |
C3 | C2 | O26 | 116.3° | 119.6° |
C2 | O26 | H261 | 122.4° | 106.8° |
N28 | C27 | H271 | 110.6° | 109.5° |
N28 | C27 | H272 | 110.6° | 109.5° |
C27 | N28 | C29 | 112.7° | 106.7° |
C27 | N28 | C30 | 112.5° | 106.7° |
H271 | C27 | H272 | 99.7° | 109.5° |
C29 | N28 | C30 | 109.3° | 106.7° |
N28 | C29 | H291 | 111.0° | 109.5° |
N28 | C29 | H292 | 112.7° | 109.5° |
N28 | C29 | H293 | 111.0° | 109.5° |
N28 | C30 | H301 | 111.1° | 109.5° |
N28 | C30 | H302 | 112.5° | 109.5° |
N28 | C30 | H303 | 111.1° | 109.4° |
H291 | C29 | H292 | 111.0° | 109.5° |
H291 | C29 | H293 | 99.3° | 109.5° |
H292 | C29 | H293 | 111.0° | 109.4° |
H301 | C30 | H302 | 111.1° | 109.5° |
H301 | C30 | H303 | 99.2° | 109.4° |
H302 | C30 | H303 | 111.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C31 | C25 | C21 | H251 | 125.3° | 120.0° |
C31 | C25 | C21 | H252 | 125.2° | 120.0° |
C31 | C25 | H251 | H252 | 115.8° | 120.0° |
C25 | C31 | H311 | H312 | 128.3° | 120.0° |
C25 | C31 | H311 | H313 | 115.9° | 120.0° |
C25 | C31 | H312 | H313 | 125.3° | 120.1° |
C31 | C25 | C21 | O24 | 47.7° | 60.0° |
C31 | C25 | C21 | C16 | 74.7° | 180.0° |
C31 | C25 | C21 | C20 | 166.5° | 60.1° |
C21 | C25 | H251 | H252 | 115.9° | 120.0° |
C21 | C25 | C31 | H311 | 54.8° | 180.0° |
C21 | C25 | C31 | H312 | 180.0° | 60.0° |
C21 | C25 | C31 | H313 | 54.7° | 60.1° |
C25 | C21 | O24 | C16 | 120.5° | 120.0° |
C25 | C21 | O24 | C20 | 121.0° | 120.0° |
C25 | C21 | C16 | C20 | 121.1° | 120.0° |
C25 | C21 | O24 | H241 | 180.0° | 60.1° |
C25 | C21 | C16 | C15 | 86.2° | 107.8° |
C25 | C21 | C16 | C17 | 94.5° | 71.9° |
C25 | C21 | C20 | O23 | 96.8° | 100.0° |
C25 | C21 | C20 | O22 | 83.4° | 80.1° |
H251 | C25 | C31 | H311 | 70.5° | 60.0° |
H251 | C25 | C31 | H312 | 54.7° | 60.0° |
H251 | C25 | C31 | H313 | NaN° | 180.0° |
H251 | C25 | C21 | O24 | 173.0° | 180.0° |
H251 | C25 | C21 | C16 | 50.6° | 60.0° |
H251 | C25 | C21 | C20 | 68.2° | 59.9° |
H252 | C25 | C31 | H311 | 180.0° | 60.0° |
H252 | C25 | C31 | H312 | 54.7° | 180.0° |
H252 | C25 | C31 | H313 | 70.5° | 59.9° |
H252 | C25 | C21 | O24 | 77.5° | 60.0° |
H252 | C25 | C21 | C16 | 160.1° | 60.0° |
H252 | C25 | C21 | C20 | 41.2° | 180.0° |
H311 | C31 | H312 | H313 | 109.5° | 119.9° |
O24 | C21 | C16 | C20 | 118.5° | 120.1° |
O24 | C21 | C16 | C15 | 153.3° | 132.2° |
O24 | C21 | C16 | C17 | 26.0° | 48.0° |
O24 | C21 | C20 | O23 | 22.5° | 20.0° |
O24 | C21 | C20 | O22 | 157.3° | 159.9° |
C16 | C21 | O24 | H241 | 59.5° | 179.9° |
C21 | C16 | C15 | C17 | 179.4° | 179.7° |
C16 | C21 | C20 | O23 | 143.7° | 140.0° |
C16 | C21 | C20 | O22 | 36.1° | 39.9° |
C21 | C16 | C15 | C14 | 179.5° | 178.9° |
C21 | C16 | C15 | C19 | 0.4° | 1.2° |
C21 | C16 | C17 | C13 | 179.1° | 179.2° |
C21 | C16 | C17 | H171 | 0.9° | 0.8° |
C20 | C21 | O24 | H241 | 59.0° | 60.0° |
C20 | C21 | C16 | C15 | 34.9° | 12.2° |
C20 | C21 | C16 | C17 | 144.4° | 168.1° |
C21 | C20 | O23 | O22 | 179.8° | 179.9° |
C21 | C20 | O22 | C19 | 0.2° | 58.3° |
C16 | C15 | C14 | C19 | 179.9° | 179.9° |
C15 | C16 | C17 | C13 | 0.2° | 0.5° |
C15 | C16 | C17 | H171 | 179.8° | 179.4° |
C16 | C15 | C19 | O22 | 37.7° | 13.9° |
C16 | C15 | C14 | O18 | 180.0° | 179.2° |
C16 | C15 | C14 | N12 | 0.5° | 0.7° |
C16 | C15 | C19 | H191 | 163.0° | 106.3° |
C16 | C15 | C19 | H192 | 87.5° | 134.3° |
C17 | C16 | C15 | C14 | 0.1° | 0.9° |
C17 | C16 | C15 | C19 | 179.8° | 179.0° |
C16 | C17 | C13 | H171 | 180.0° | 179.9° |
C16 | C17 | C13 | N12 | 0.2° | 0.0° |
C16 | C17 | C13 | C9 | 178.8° | 179.9° |
O23 | C20 | O22 | C19 | 179.5° | 121.6° |
C20 | O22 | C19 | C15 | 37.6° | 42.2° |
C20 | O22 | C19 | H191 | 162.9° | 78.0° |
C20 | O22 | C19 | H192 | 87.7° | 162.6° |
C14 | C15 | C19 | O22 | 142.2° | 166.2° |
C15 | C14 | O18 | N12 | 179.5° | 179.9° |
C14 | C15 | C19 | H191 | 16.9° | 73.6° |
C14 | C15 | C19 | H192 | 92.6° | 45.8° |
C15 | C14 | N12 | C13 | 0.5° | 0.2° |
C15 | C14 | N12 | C11 | 179.3° | 179.7° |
C15 | C19 | O22 | H191 | 125.3° | 120.2° |
C15 | C19 | O22 | H192 | 125.3° | 120.4° |
C19 | C15 | C14 | O18 | 0.1° | 0.9° |
C19 | C15 | C14 | N12 | 179.4° | 179.2° |
C15 | C19 | H191 | H192 | 117.3° | 119.6° |
C17 | C13 | N12 | C14 | 0.2° | 0.2° |
C17 | C13 | N12 | C9 | 179.2° | 179.9° |
C17 | C13 | N12 | C11 | 179.7° | 179.9° |
C17 | C13 | C9 | C8 | 179.3° | 179.8° |
C17 | C13 | C9 | N10 | 0.3° | 0.1° |
H171 | C17 | C13 | N12 | 179.8° | 179.9° |
H171 | C17 | C13 | C9 | 1.2° | 0.1° |
O22 | C19 | H191 | H192 | 117.3° | 119.6° |
O18 | C14 | N12 | C13 | 180.0° | 179.7° |
O18 | C14 | N12 | C11 | 0.2° | 0.4° |
C14 | N12 | C13 | C11 | 179.8° | 179.9° |
C14 | N12 | C13 | C9 | 179.3° | 179.9° |
C14 | N12 | C11 | C8 | 179.2° | 180.0° |
C14 | N12 | C11 | H111 | 55.5° | 60.7° |
C14 | N12 | C11 | H112 | 53.9° | 60.8° |
N12 | C13 | C9 | C8 | 0.1° | 0.1° |
N12 | C13 | C9 | N10 | 179.5° | 180.0° |
C13 | N12 | C11 | C8 | 0.6° | 0.0° |
C13 | N12 | C11 | H111 | 124.7° | 119.3° |
C13 | N12 | C11 | H112 | 125.9° | 119.3° |
C9 | C13 | N12 | C11 | 0.5° | 0.0° |
C13 | C9 | C8 | N10 | 179.6° | 180.0° |
C13 | C9 | C8 | C11 | 0.2° | 0.1° |
C13 | C9 | C8 | C7 | 179.4° | 179.9° |
C13 | C9 | N10 | C5 | 179.1° | 179.8° |
N12 | C11 | C8 | C9 | 0.5° | 0.1° |
N12 | C11 | C8 | H111 | 125.3° | 119.3° |
N12 | C11 | C8 | H112 | 125.2° | 119.3° |
N12 | C11 | H111 | H112 | 121.1° | 121.5° |
N12 | C11 | C8 | C7 | 179.0° | 179.9° |
C9 | C8 | C11 | C7 | 179.5° | 180.0° |
C9 | C8 | C11 | H111 | 124.8° | 119.2° |
C9 | C8 | C11 | H112 | 125.7° | 119.3° |
C8 | C9 | N10 | C5 | 0.4° | 0.1° |
C9 | C8 | C7 | C6 | 0.6° | 0.1° |
C9 | C8 | C7 | H71 | 179.4° | 179.9° |
N10 | C9 | C8 | C11 | 179.8° | 179.9° |
N10 | C9 | C8 | C7 | 0.2° | 0.0° |
C9 | N10 | C5 | C6 | 0.1° | 0.1° |
C9 | N10 | C5 | C4 | 179.2° | 179.8° |
C8 | C11 | H111 | H112 | 121.2° | 121.5° |
C11 | C8 | C7 | C6 | 178.9° | 180.0° |
C11 | C8 | C7 | H71 | 1.1° | 0.1° |
H111 | C11 | C8 | C7 | 55.7° | 60.8° |
H112 | C11 | C8 | C7 | 53.8° | 60.7° |
C8 | C7 | C6 | H71 | 180.0° | 179.9° |
C8 | C7 | C6 | C5 | 1.1° | 0.1° |
C8 | C7 | C6 | C1 | 179.0° | 179.9° |
N10 | C5 | C6 | C7 | 0.9° | 0.0° |
N10 | C5 | C6 | C4 | 179.0° | 179.9° |
N10 | C5 | C6 | C1 | 179.2° | 180.0° |
N10 | C5 | C4 | C3 | 179.1° | 180.0° |
N10 | C5 | C4 | H41 | 0.9° | 0.1° |
C7 | C6 | C5 | C1 | 179.9° | 180.0° |
C7 | C6 | C5 | C4 | 179.8° | 180.0° |
C7 | C6 | C1 | C2 | 179.7° | 180.0° |
C7 | C6 | C1 | C27 | 0.5° | 0.0° |
H71 | C7 | C6 | C5 | 178.9° | 179.8° |
H71 | C7 | C6 | C1 | 1.0° | 0.2° |
C6 | C5 | C4 | C3 | 0.1° | 0.1° |
C6 | C5 | C4 | H41 | 180.0° | 180.0° |
C5 | C6 | C1 | C2 | 0.4° | 0.0° |
C5 | C6 | C1 | C27 | 179.5° | 180.0° |
C4 | C5 | C6 | C1 | 0.2° | 0.0° |
C5 | C4 | C3 | H41 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | H31 | 179.9° | 180.0° |
C6 | C1 | C2 | C27 | 179.2° | 180.0° |
C6 | C1 | C2 | C3 | 0.4° | 0.0° |
C6 | C1 | C2 | O26 | 179.7° | 179.9° |
C6 | C1 | C27 | N28 | 89.6° | 90.0° |
C6 | C1 | C27 | H271 | 145.2° | 150.0° |
C6 | C1 | C27 | H272 | 35.7° | 30.0° |
C4 | C3 | C2 | C1 | 0.3° | 0.0° |
C4 | C3 | C2 | H31 | 180.0° | 180.0° |
C4 | C3 | C2 | O26 | 179.8° | 179.9° |
H41 | C4 | C3 | C2 | 179.9° | 180.0° |
H41 | C4 | C3 | H31 | 0.1° | 0.0° |
C1 | C2 | C3 | O26 | 179.9° | 179.9° |
C1 | C2 | C3 | H31 | 179.7° | 180.0° |
C2 | C1 | C27 | N28 | 89.6° | 90.0° |
C2 | C1 | C27 | H271 | 35.7° | 30.0° |
C2 | C1 | C27 | H272 | 145.2° | 150.0° |
C1 | C2 | O26 | H261 | 180.0° | 89.9° |
C27 | C1 | C2 | C3 | 179.6° | 180.0° |
C27 | C1 | C2 | O26 | 0.5° | 0.1° |
C1 | C27 | N28 | H271 | 125.3° | 120.1° |
C1 | C27 | N28 | H272 | 125.3° | 119.9° |
C1 | C27 | H271 | H272 | 116.4° | 120.0° |
C1 | C27 | N28 | C29 | 94.5° | 180.0° |
C1 | C27 | N28 | C30 | 141.4° | 66.2° |
C3 | C2 | O26 | H261 | 0.1° | 90.0° |
H31 | C3 | C2 | O26 | 0.2° | 0.1° |
N28 | C27 | H271 | H272 | 116.5° | 120.0° |
C27 | N28 | C29 | C30 | 125.9° | 113.8° |
C27 | N28 | C29 | H291 | 54.7° | 180.0° |
C27 | N28 | C29 | H292 | 180.0° | 59.9° |
C27 | N28 | C29 | H293 | 54.7° | 60.0° |
C27 | N28 | C30 | H301 | 54.7° | 180.0° |
C27 | N28 | C30 | H302 | 180.0° | 60.0° |
C27 | N28 | C30 | H303 | 54.8° | 60.0° |
H271 | C27 | N28 | C29 | 140.3° | 60.0° |
H271 | C27 | N28 | C30 | 16.2° | 173.7° |
H272 | C27 | N28 | C29 | 30.8° | 60.0° |
H272 | C27 | N28 | C30 | 93.3° | 53.7° |
N28 | C29 | H291 | H292 | 126.2° | 120.0° |
N28 | C29 | H291 | H293 | 116.9° | 120.0° |
N28 | C29 | H292 | H293 | 125.3° | 119.9° |
C29 | N28 | C30 | H301 | 179.3° | 66.2° |
C29 | N28 | C30 | H302 | 54.0° | 53.8° |
C29 | N28 | C30 | H303 | 71.2° | 173.8° |
C30 | N28 | C29 | H291 | 71.1° | 66.2° |
C30 | N28 | C29 | H292 | 54.1° | 173.7° |
C30 | N28 | C29 | H293 | 179.4° | 53.8° |
N28 | C30 | H301 | H302 | 126.1° | 120.0° |
N28 | C30 | H301 | H303 | 117.0° | 119.9° |
N28 | C30 | H302 | H303 | 125.3° | 120.0° |
H291 | C29 | H292 | H293 | 109.5° | 120.0° |
H301 | C30 | H302 | H303 | 109.5° | 120.0° |