TTG
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 | 1.57Å | |
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 | 1.43Å | |
C21 | C16 | sing | 1.51Å | 1.59Å | |
C21 | C20 | sing | 1.51Å | 1.61Å | |
O24 | H241 | sing | 0.97Å | 0.95Å | |
C16 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | O23 | doub | 1.21Å | 1.26Å | |
C20 | O22 | sing | 1.34Å | 1.25Å | |
C15 | C14 | sing | 1.41Å | 1.58Å | Aromatic |
C15 | C19 | sing | 1.51Å | 1.52Å | |
C17 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
C17 | H171 | sing | 1.08Å | 1.10Å | |
O22 | H22O | sing | 0.97Å | 0.95Å | |
C14 | O18 | doub | 1.22Å | 1.24Å | |
C14 | N12 | sing | 1.35Å | 1.35Å | Aromatic |
C19 | O19 | sing | 1.43Å | 1.42Å | |
C19 | H191 | sing | 1.09Å | 1.11Å | |
C19 | H192 | sing | 1.09Å | 1.11Å | |
C13 | N12 | sing | 1.37Å | 1.45Å | Aromatic |
C13 | C9 | sing | 1.48Å | 1.50Å | Aromatic |
N12 | C11 | sing | 1.47Å | 1.48Å | |
C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
C9 | N10 | sing | 1.32Å | 1.45Å | 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 | 1.40Å | Aromatic |
N10 | C5 | doub | 1.33Å | 1.32Å | Aromatic |
C7 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
C7 | H71 | sing | 1.08Å | 1.10Å | |
C5 | C6 | sing | 1.42Å | 1.45Å | Aromatic |
C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
C6 | C1 | sing | 1.40Å | 1.42Å | Aromatic |
C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
C4 | H41 | sing | 1.08Å | 1.10Å | |
C1 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
C1 | C27 | sing | 1.51Å | 1.56Å | |
C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
C3 | H31 | sing | 1.08Å | 1.10Å | |
C2 | O26 | sing | 1.36Å | 1.38Å | |
C27 | N28 | sing | 1.47Å | 1.51Å | |
C27 | H271 | sing | 1.09Å | 1.12Å | |
C27 | H272 | sing | 1.09Å | 1.12Å | |
N28 | C29 | sing | 1.47Å | 1.50Å | |
N28 | C30 | sing | 1.47Å | 1.50Å | |
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 | 1.12Å | |
C30 | H302 | sing | 1.09Å | 1.12Å | |
C30 | H303 | sing | 1.09Å | 1.11Å | |
O26 | H261 | sing | 0.97Å | 0.95Å | |
O19 | H19O | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C31 | C25 | C21 | 120.2° | 109.5° |
C31 | C25 | H251 | 108.3° | 109.4° |
C31 | C25 | H252 | 108.4° | 109.5° |
C25 | C31 | H311 | 108.4° | 109.5° |
C25 | C31 | H312 | 120.2° | 109.4° |
C25 | C31 | H313 | 108.3° | 109.4° |
C21 | C25 | H251 | 108.4° | 109.5° |
C21 | C25 | H252 | 108.3° | 109.5° |
C25 | C21 | O24 | 106.3° | 109.5° |
C25 | C21 | C16 | 109.9° | 109.5° |
C25 | C21 | C20 | 109.6° | 109.5° |
H251 | C25 | H252 | 101.6° | 109.4° |
H311 | C31 | H312 | 108.3° | 109.5° |
H311 | C31 | H313 | 101.6° | 109.5° |
H312 | C31 | H313 | 108.4° | 109.4° |
O24 | C21 | C16 | 108.9° | 109.5° |
O24 | C21 | C20 | 102.7° | 109.4° |
C21 | O24 | H241 | 106.4° | 106.8° |
C16 | C21 | C20 | 118.5° | 109.5° |
C21 | C16 | C15 | 124.7° | 120.3° |
C21 | C16 | C17 | 118.9° | 120.3° |
C21 | C20 | O23 | 121.0° | 120.0° |
C21 | C20 | O22 | 120.4° | 120.0° |
C15 | C16 | C17 | 116.4° | 119.4° |
C16 | C15 | C14 | 121.5° | 119.6° |
C16 | C15 | C19 | 123.9° | 120.2° |
C16 | C17 | C13 | 125.3° | 120.0° |
C16 | C17 | H171 | 118.5° | 120.0° |
O23 | C20 | O22 | 118.6° | 120.0° |
C20 | O22 | H22O | 120.4° | 120.1° |
C14 | C15 | C19 | 114.7° | 120.2° |
C15 | C14 | O18 | 122.8° | 119.8° |
C15 | C14 | N12 | 114.7° | 120.4° |
C15 | C19 | O19 | 113.3° | 109.5° |
C15 | C19 | H191 | 110.8° | 109.6° |
C15 | C19 | H192 | 110.8° | 109.5° |
C13 | C17 | H171 | 116.2° | 120.0° |
C17 | C13 | N12 | 118.8° | 120.0° |
C17 | C13 | C9 | 136.2° | 130.3° |
O18 | C14 | N12 | 122.5° | 119.8° |
C14 | N12 | C13 | 122.5° | 120.6° |
C14 | N12 | C11 | 124.3° | 130.7° |
O19 | C19 | H191 | 110.8° | 109.4° |
O19 | C19 | H192 | 110.8° | 109.4° |
C19 | O19 | H19O | 113.3° | 106.8° |
H191 | C19 | H192 | 99.5° | 109.4° |
N12 | C13 | C9 | 104.9° | 109.8° |
C13 | N12 | C11 | 113.3° | 108.7° |
C13 | C9 | C8 | 108.9° | 108.2° |
C13 | C9 | N10 | 130.0° | 131.0° |
N12 | C11 | C8 | 102.0° | 106.5° |
N12 | C11 | H111 | 115.1° | 110.1° |
N12 | C11 | H112 | 115.1° | 110.1° |
C8 | C9 | N10 | 120.7° | 120.8° |
C9 | C8 | C11 | 110.9° | 106.8° |
C9 | C8 | C7 | 119.6° | 120.5° |
C9 | N10 | C5 | 118.2° | 121.4° |
C8 | C11 | H111 | 115.1° | 110.0° |
C8 | C11 | H112 | 115.1° | 110.1° |
C11 | C8 | C7 | 129.4° | 132.8° |
H111 | C11 | H112 | 95.4° | 110.0° |
C8 | C7 | C6 | 119.8° | 118.2° |
C8 | C7 | H71 | 119.9° | 120.9° |
N10 | C5 | C6 | 123.3° | 120.1° |
N10 | C5 | C4 | 117.7° | 120.9° |
C6 | C7 | H71 | 120.3° | 120.9° |
C7 | C6 | C5 | 118.5° | 119.1° |
C7 | C6 | C1 | 122.3° | 121.3° |
C6 | C5 | C4 | 118.8° | 119.1° |
C5 | C6 | C1 | 119.2° | 119.7° |
C5 | C4 | C3 | 120.7° | 119.9° |
C5 | C4 | H41 | 119.9° | 120.0° |
C6 | C1 | C2 | 118.9° | 119.7° |
C6 | C1 | C27 | 125.7° | 120.2° |
C3 | C4 | H41 | 119.3° | 120.1° |
C4 | C3 | C2 | 121.2° | 121.0° |
C4 | C3 | H31 | 119.5° | 119.5° |
C2 | C1 | C27 | 115.5° | 120.1° |
C1 | C2 | C3 | 120.9° | 120.8° |
C1 | C2 | O26 | 121.6° | 119.7° |
C1 | C27 | N28 | 115.5° | 109.5° |
C1 | C27 | H271 | 110.0° | 109.5° |
C1 | C27 | H272 | 110.0° | 109.4° |
C2 | C3 | H31 | 119.3° | 119.5° |
C3 | C2 | O26 | 117.5° | 119.6° |
C2 | O26 | H261 | 121.6° | 106.8° |
N28 | C27 | H271 | 110.0° | 109.5° |
N28 | C27 | H272 | 110.0° | 109.5° |
C27 | N28 | C29 | 113.2° | 106.7° |
C27 | N28 | C30 | 113.6° | 106.7° |
H271 | C27 | H272 | 100.2° | 109.5° |
C29 | N28 | C30 | 112.6° | 106.7° |
N28 | C29 | H291 | 110.8° | 109.5° |
N28 | C29 | H292 | 113.2° | 109.4° |
N28 | C29 | H293 | 110.8° | 109.4° |
N28 | C30 | H301 | 110.7° | 109.5° |
N28 | C30 | H302 | 113.6° | 109.5° |
N28 | C30 | H303 | 110.7° | 109.5° |
H291 | C29 | H292 | 110.8° | 109.5° |
H291 | C29 | H293 | 99.5° | 109.5° |
H292 | C29 | H293 | 110.8° | 109.5° |
H301 | C30 | H302 | 110.7° | 109.4° |
H301 | C30 | H303 | 99.6° | 109.5° |
H302 | C30 | H303 | 110.7° | 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 | 125.3° | 120.1° |
C31 | C25 | H251 | H252 | 114.0° | 120.0° |
C25 | C31 | H311 | H312 | 132.0° | 120.0° |
C25 | C31 | H311 | H313 | 114.0° | 120.0° |
C25 | C31 | H312 | H313 | 125.3° | 119.9° |
C31 | C25 | C21 | O24 | 56.0° | 60.0° |
C31 | C25 | C21 | C16 | 61.7° | 180.0° |
C31 | C25 | C21 | C20 | 166.4° | 60.0° |
C21 | C25 | H251 | H252 | 114.0° | 120.0° |
C21 | C25 | C31 | H311 | 54.7° | 180.0° |
C21 | C25 | C31 | H312 | 180.0° | 59.9° |
C21 | C25 | C31 | H313 | 54.7° | 60.0° |
C25 | C21 | O24 | C16 | 118.4° | 120.0° |
C25 | C21 | O24 | C20 | 115.1° | 120.0° |
C25 | C21 | C16 | C20 | 127.0° | 120.1° |
C25 | C21 | O24 | H241 | 180.0° | 66.2° |
C25 | C21 | C16 | C15 | 91.3° | 156.4° |
C25 | C21 | C16 | C17 | 87.0° | 23.3° |
C25 | C21 | C20 | O23 | 150.4° | 121.8° |
C25 | C21 | C20 | O22 | 30.1° | 58.2° |
H251 | C25 | C31 | H311 | 70.5° | 60.0° |
H251 | C25 | C31 | H312 | 54.7° | 60.1° |
H251 | C25 | C31 | H313 | NaN° | 180.0° |
H251 | C25 | C21 | O24 | 178.7° | 180.0° |
H251 | C25 | C21 | C16 | 63.5° | 60.0° |
H251 | C25 | C21 | C20 | 68.4° | 60.0° |
H252 | C25 | C31 | H311 | 180.0° | 59.9° |
H252 | C25 | C31 | H312 | 54.7° | 180.0° |
H252 | C25 | C31 | H313 | 70.5° | 60.1° |
H252 | C25 | C21 | O24 | 69.3° | 60.1° |
H252 | C25 | C21 | C16 | 173.0° | 60.0° |
H252 | C25 | C21 | C20 | 41.1° | 180.0° |
H311 | C31 | H312 | H313 | 109.5° | 120.0° |
O24 | C21 | C16 | C20 | 116.8° | 119.9° |
O24 | C21 | C16 | C15 | 152.5° | 83.6° |
O24 | C21 | C16 | C17 | 29.2° | 96.7° |
O24 | C21 | C20 | O23 | 37.6° | 1.8° |
O24 | C21 | C20 | O22 | 142.9° | 178.2° |
C16 | C21 | O24 | H241 | 61.5° | 53.9° |
C21 | C16 | C15 | C17 | 178.3° | 179.7° |
C16 | C21 | C20 | O23 | 82.4° | 118.2° |
C16 | C21 | C20 | O22 | 97.1° | 61.8° |
C21 | C16 | C15 | C14 | 171.9° | 179.9° |
C21 | C16 | C15 | C19 | 7.8° | 0.0° |
C21 | C16 | C17 | C13 | 173.7° | 179.7° |
C21 | C16 | C17 | H171 | 6.4° | 0.0° |
C20 | C21 | O24 | H241 | 64.9° | 173.8° |
C20 | C21 | C16 | C15 | 35.7° | 36.3° |
C20 | C21 | C16 | C17 | 146.0° | 143.4° |
C21 | C20 | O23 | O22 | 179.5° | 180.0° |
C21 | C20 | O22 | H22O | 180.0° | 180.0° |
C16 | C15 | C14 | C19 | 179.7° | 179.9° |
C15 | C16 | C17 | C13 | 7.9° | 0.6° |
C15 | C16 | C17 | H171 | 172.0° | 179.7° |
C16 | C15 | C14 | O18 | 176.4° | 180.0° |
C16 | C15 | C14 | N12 | 4.8° | 0.1° |
C16 | C15 | C19 | O19 | 113.6° | 49.7° |
C16 | C15 | C19 | H191 | 121.1° | 70.4° |
C16 | C15 | C19 | H192 | 11.7° | 169.6° |
C17 | C16 | C15 | C14 | 9.8° | 0.2° |
C17 | C16 | C15 | C19 | 170.5° | 179.7° |
C16 | C17 | C13 | H171 | 180.0° | 179.8° |
C16 | C17 | C13 | N12 | 0.7° | 0.6° |
C16 | C17 | C13 | C9 | 175.8° | 179.8° |
O23 | C20 | O22 | H22O | 0.5° | 0.0° |
C15 | C14 | O18 | N12 | 178.7° | 180.0° |
C14 | C15 | C19 | O19 | 66.1° | 130.4° |
C14 | C15 | C19 | H191 | 59.2° | 109.6° |
C14 | C15 | C19 | H192 | 168.7° | 10.4° |
C15 | C14 | N12 | C13 | 2.8° | 0.0° |
C15 | C14 | N12 | C11 | 176.0° | 179.9° |
C19 | C15 | C14 | O18 | 3.3° | 0.1° |
C19 | C15 | C14 | N12 | 175.5° | 180.0° |
C15 | C19 | O19 | H191 | 125.3° | 120.1° |
C15 | C19 | O19 | H192 | 125.3° | 120.0° |
C15 | C19 | H191 | H192 | 116.7° | 120.1° |
C15 | C19 | O19 | H19O | 180.0° | 179.0° |
C17 | C13 | N12 | C14 | 5.0° | 0.3° |
C17 | C13 | N12 | C9 | 177.5° | 179.7° |
C17 | C13 | N12 | C11 | 174.0° | 179.7° |
C17 | C13 | C9 | C8 | 173.5° | 179.7° |
C17 | C13 | C9 | N10 | 1.0° | 0.3° |
H171 | C17 | C13 | N12 | 179.3° | 179.7° |
H171 | C17 | C13 | C9 | 4.2° | 0.0° |
O18 | C14 | N12 | C13 | 176.0° | 180.0° |
O18 | C14 | N12 | C11 | 5.1° | 0.0° |
C14 | N12 | C13 | C11 | 179.0° | 180.0° |
C14 | N12 | C13 | C9 | 177.5° | 180.0° |
C14 | N12 | C11 | C8 | 178.8° | 180.0° |
C14 | N12 | C11 | H111 | 53.5° | 60.8° |
C14 | N12 | C11 | H112 | 55.9° | 60.7° |
O19 | C19 | H191 | H192 | 116.6° | 119.9° |
H191 | C19 | O19 | H19O | 54.7° | 60.9° |
H192 | C19 | O19 | H19O | 54.7° | 59.0° |
N12 | C13 | C9 | C8 | 3.3° | 0.0° |
N12 | C13 | C9 | N10 | 175.8° | 180.0° |
C13 | N12 | C11 | C8 | 2.3° | 0.0° |
C13 | N12 | C11 | H111 | 127.5° | 119.2° |
C13 | N12 | C11 | H112 | 123.0° | 119.3° |
C9 | C13 | N12 | C11 | 3.5° | 0.0° |
C13 | C9 | C8 | N10 | 173.3° | 180.0° |
C13 | C9 | C8 | C11 | 2.1° | 0.1° |
C13 | C9 | C8 | C7 | 173.5° | 180.0° |
C13 | C9 | N10 | C5 | 171.8° | 179.9° |
N12 | C11 | C8 | C9 | 0.0° | 0.0° |
N12 | C11 | C8 | H111 | 125.2° | 119.2° |
N12 | C11 | C8 | H112 | 125.3° | 119.3° |
N12 | C11 | H111 | H112 | 120.9° | 121.5° |
N12 | C11 | C8 | C7 | 175.0° | 180.0° |
C9 | C8 | C11 | C7 | 175.0° | 180.0° |
C9 | C8 | C11 | H111 | 125.3° | 119.3° |
C9 | C8 | C11 | H112 | 125.2° | 119.3° |
C8 | C9 | N10 | C5 | 0.1° | 0.0° |
C9 | C8 | C7 | C6 | 0.6° | 0.0° |
C9 | C8 | C7 | H71 | 179.4° | 180.0° |
N10 | C9 | C8 | C11 | 175.4° | 180.0° |
N10 | C9 | C8 | C7 | 0.2° | 0.0° |
C9 | N10 | C5 | C6 | 0.3° | 0.1° |
C9 | N10 | C5 | C4 | 175.5° | 180.0° |
C8 | C11 | H111 | H112 | 121.0° | 121.5° |
C11 | C8 | C7 | C6 | 174.1° | 180.0° |
C11 | C8 | C7 | H71 | 6.0° | 0.0° |
H111 | C11 | C8 | C7 | 59.7° | 60.7° |
H112 | C11 | C8 | C7 | 49.8° | 60.7° |
C8 | C7 | C6 | H71 | 180.0° | 180.0° |
C8 | C7 | C6 | C5 | 0.8° | 0.0° |
C8 | C7 | C6 | C1 | 175.6° | 180.0° |
N10 | C5 | C6 | C7 | 0.7° | 0.0° |
N10 | C5 | C6 | C4 | 175.2° | 180.0° |
N10 | C5 | C6 | C1 | 175.8° | 179.9° |
N10 | C5 | C4 | C3 | 171.0° | 180.0° |
N10 | C5 | C4 | H41 | 9.0° | 0.0° |
C7 | C6 | C5 | C1 | 176.5° | 180.0° |
C7 | C6 | C5 | C4 | 175.9° | 180.0° |
C7 | C6 | C1 | C2 | 172.5° | 180.0° |
C7 | C6 | C1 | C27 | 7.7° | 0.0° |
H71 | C7 | C6 | C5 | 179.1° | 180.0° |
H71 | C7 | C6 | C1 | 4.5° | 0.0° |
C6 | C5 | C4 | C3 | 4.4° | 0.0° |
C6 | C5 | C4 | H41 | 175.6° | 180.0° |
C5 | C6 | C1 | C2 | 3.9° | 0.0° |
C5 | C6 | C1 | C27 | 175.9° | 180.0° |
C4 | C5 | C6 | C1 | 0.6° | 0.0° |
C5 | C4 | C3 | H41 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 6.2° | 0.1° |
C5 | C4 | C3 | H31 | 173.8° | 180.0° |
C6 | C1 | C2 | C27 | 179.8° | 180.0° |
C6 | C1 | C2 | C3 | 2.3° | 0.0° |
C6 | C1 | C2 | O26 | 175.8° | 180.0° |
C6 | C1 | C27 | N28 | 103.1° | 90.0° |
C6 | C1 | C27 | H271 | 131.6° | 150.0° |
C6 | C1 | C27 | H272 | 22.1° | 30.0° |
C4 | C3 | C2 | C1 | 2.7° | 0.0° |
C4 | C3 | C2 | H31 | 180.0° | 180.0° |
C4 | C3 | C2 | O26 | 179.1° | 180.0° |
H41 | C4 | C3 | C2 | 173.8° | 179.9° |
H41 | C4 | C3 | H31 | 6.1° | 0.1° |
C1 | C2 | C3 | O26 | 178.2° | 180.0° |
C1 | C2 | C3 | H31 | 177.3° | 180.0° |
C2 | C1 | C27 | N28 | 77.1° | 90.0° |
C2 | C1 | C27 | H271 | 48.2° | 30.0° |
C2 | C1 | C27 | H272 | 157.7° | 150.0° |
C1 | C2 | O26 | H261 | 180.0° | 90.0° |
C27 | C1 | C2 | C3 | 177.5° | 180.0° |
C27 | C1 | C2 | O26 | 4.3° | 0.0° |
C1 | C27 | N28 | H271 | 125.3° | 120.0° |
C1 | C27 | N28 | H272 | 125.3° | 119.9° |
C1 | C27 | H271 | H272 | 115.8° | 120.0° |
C1 | C27 | N28 | C29 | 76.6° | 180.0° |
C1 | C27 | N28 | C30 | 153.4° | 66.2° |
C3 | C2 | O26 | H261 | 1.8° | 90.0° |
H31 | C3 | C2 | O26 | 0.9° | 0.0° |
N28 | C27 | H271 | H272 | 115.8° | 120.0° |
C27 | N28 | C29 | C30 | 130.5° | 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° | 60.1° |
C27 | N28 | C30 | H303 | 54.8° | 60.0° |
H271 | C27 | N28 | C29 | 158.1° | 60.0° |
H271 | C27 | N28 | C30 | 28.1° | 173.8° |
H272 | C27 | N28 | C29 | 48.6° | 60.0° |
H272 | C27 | N28 | C30 | 81.4° | 53.8° |
N28 | C29 | H291 | H292 | 126.6° | 120.0° |
N28 | C29 | H291 | H293 | 116.7° | 120.0° |
N28 | C29 | H292 | H293 | 125.3° | 119.9° |
C29 | N28 | C30 | H301 | 174.9° | 66.2° |
C29 | N28 | C30 | H302 | 49.7° | 53.8° |
C29 | N28 | C30 | H303 | 75.6° | 173.8° |
C30 | N28 | C29 | H291 | 75.8° | 66.2° |
C30 | N28 | C29 | H292 | 49.5° | 173.8° |
C30 | N28 | C29 | H293 | 174.8° | 53.8° |
N28 | C30 | H301 | H302 | 126.9° | 120.0° |
N28 | C30 | H301 | H303 | 116.6° | 120.0° |
N28 | C30 | H302 | H303 | 125.3° | 120.0° |
H291 | C29 | H292 | H293 | 109.5° | 120.0° |
H301 | C30 | H302 | H303 | 109.5° | 120.0° |