D7U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C22 | S21 | sing | 1.81Å | 1.78Å | |
O24 | S21 | doub | 1.42Å | 1.40Å | |
S21 | O23 | doub | 1.42Å | 1.40Å | |
S21 | C20 | sing | 1.81Å | 1.81Å | |
C20 | C14 | sing | 1.51Å | 1.51Å | |
C10 | C09 | sing | 1.51Å | 1.50Å | |
C13 | C14 | doub | 1.38Å | 1.35Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.36Å | Aromatic |
C8 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
C09 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
O11 | C6 | doub | 1.22Å | 1.15Å | |
C7 | C12 | sing | 1.48Å | 1.52Å | |
C7 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
C5 | C6 | sing | 1.46Å | 1.38Å | |
C5 | N4 | sing | 1.38Å | 1.27Å | Aromatic |
C12 | C17 | doub | 1.40Å | 1.37Å | Aromatic |
C6 | N1 | sing | 1.35Å | 1.27Å | |
N4 | C3 | sing | 1.39Å | 1.34Å | |
C15 | N16 | doub | 1.32Å | 1.30Å | Aromatic |
N1 | C2 | sing | 1.39Å | 1.29Å | |
C3 | C2 | doub | 1.33Å | 1.36Å | |
C17 | N16 | sing | 1.32Å | 1.28Å | Aromatic |
C17 | O18 | sing | 1.36Å | 1.37Å | |
O18 | C19 | sing | 1.36Å | 1.33Å | |
F30 | C29 | sing | 1.35Å | 1.34Å | |
C19 | C29 | doub | 1.39Å | 1.33Å | Aromatic |
C19 | C25 | sing | 1.39Å | 1.35Å | Aromatic |
C29 | C28 | sing | 1.38Å | 1.35Å | Aromatic |
C25 | C26 | doub | 1.38Å | 1.37Å | Aromatic |
C28 | C27 | doub | 1.38Å | 1.35Å | Aromatic |
C27 | C26 | sing | 1.39Å | 1.37Å | Aromatic |
C27 | F31 | sing | 1.35Å | 1.34Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C22 | H222 | sing | 1.09Å | 1.10Å | |
C22 | H221 | sing | 1.09Å | 1.10Å | |
C22 | H223 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C28 | H281 | sing | 1.08Å | 1.08Å | |
C2 | H021 | sing | 1.08Å | 1.08Å | |
C3 | H031 | sing | 1.08Å | 1.08Å | |
C8 | H081 | sing | 1.08Å | 1.08Å | |
C25 | H251 | sing | 1.08Å | 1.08Å | |
N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C22 | S21 | O24 | 110.6° | 108.5° |
C22 | S21 | O23 | 110.9° | 108.6° |
C22 | S21 | C20 | 111.5° | 101.9° |
S21 | C22 | H222 | 109.5° | 109.5° |
S21 | C22 | H221 | 109.4° | 109.5° |
S21 | C22 | H223 | 109.5° | 109.4° |
O24 | S21 | O23 | 99.3° | 119.2° |
O24 | S21 | C20 | 113.8° | 108.6° |
O23 | S21 | C20 | 110.2° | 108.6° |
S21 | C20 | C14 | 109.8° | 109.4° |
S21 | C20 | H202 | 109.4° | 109.5° |
S21 | C20 | H201 | 109.4° | 109.5° |
C20 | C14 | C13 | 118.5° | 120.3° |
C20 | C14 | C15 | 121.4° | 120.3° |
C14 | C20 | H202 | 109.4° | 109.5° |
C14 | C20 | H201 | 109.4° | 109.5° |
C10 | C09 | C8 | 129.2° | 126.3° |
C10 | C09 | C5 | 124.8° | 126.3° |
C09 | C10 | H101 | 109.5° | 109.4° |
C09 | C10 | H102 | 109.5° | 109.5° |
C09 | C10 | H103 | 109.5° | 109.5° |
C14 | C13 | C12 | 117.0° | 118.3° |
C13 | C14 | C15 | 120.1° | 119.5° |
C14 | C13 | H131 | 121.5° | 120.8° |
C13 | C12 | C7 | 116.4° | 120.6° |
C13 | C12 | C17 | 119.0° | 118.8° |
C12 | C13 | H131 | 121.5° | 120.8° |
C09 | C8 | C7 | 107.0° | 107.7° |
C8 | C09 | C5 | 106.1° | 107.4° |
C09 | C8 | H081 | 126.5° | 126.1° |
C8 | C7 | C12 | 119.5° | 125.8° |
C8 | C7 | N4 | 107.4° | 108.4° |
C7 | C8 | H081 | 126.5° | 126.2° |
C09 | C5 | C6 | 128.6° | 133.0° |
C09 | C5 | N4 | 109.6° | 108.1° |
C14 | C15 | N16 | 121.7° | 121.2° |
C14 | C15 | H151 | 119.1° | 119.4° |
O11 | C6 | C5 | 121.8° | 120.7° |
O11 | C6 | N1 | 118.0° | 120.7° |
C12 | C7 | N4 | 133.1° | 125.7° |
C7 | C12 | C17 | 124.5° | 120.6° |
C7 | N4 | C5 | 109.9° | 108.3° |
C7 | N4 | C3 | 132.2° | 132.5° |
C6 | C5 | N4 | 121.7° | 118.8° |
C5 | C6 | N1 | 120.2° | 118.6° |
C5 | N4 | C3 | 117.8° | 119.2° |
C12 | C17 | N16 | 122.8° | 120.4° |
C12 | C17 | O18 | 117.7° | 119.8° |
C6 | N1 | C2 | 119.8° | 120.3° |
C6 | N1 | H2 | 120.1° | 119.9° |
N4 | C3 | C2 | 119.3° | 121.2° |
N4 | C3 | H031 | 120.4° | 119.4° |
C15 | N16 | C17 | 119.3° | 121.7° |
N16 | C15 | H151 | 119.1° | 119.3° |
N1 | C2 | C3 | 121.2° | 121.9° |
N1 | C2 | H021 | 119.4° | 119.1° |
C2 | N1 | H2 | 120.1° | 119.8° |
C3 | C2 | H021 | 119.4° | 119.1° |
C2 | C3 | H031 | 120.3° | 119.4° |
N16 | C17 | O18 | 119.4° | 119.7° |
C17 | O18 | C19 | 122.8° | 118.0° |
O18 | C19 | C29 | 119.3° | 120.0° |
O18 | C19 | C25 | 118.0° | 120.1° |
F30 | C29 | C19 | 120.8° | 120.1° |
F30 | C29 | C28 | 119.1° | 120.0° |
C29 | C19 | C25 | 122.7° | 119.9° |
C19 | C29 | C28 | 120.1° | 119.9° |
C19 | C25 | C26 | 118.1° | 120.0° |
C19 | C25 | H251 | 121.0° | 120.0° |
C29 | C28 | C27 | 118.8° | 120.0° |
C29 | C28 | H281 | 120.6° | 120.0° |
C25 | C26 | C27 | 118.9° | 120.1° |
C25 | C26 | H261 | 120.5° | 120.0° |
C26 | C25 | H251 | 121.0° | 120.0° |
C28 | C27 | C26 | 121.4° | 120.1° |
C28 | C27 | F31 | 116.0° | 120.0° |
C27 | C28 | H281 | 120.6° | 120.0° |
C26 | C27 | F31 | 122.7° | 119.9° |
C27 | C26 | H261 | 120.6° | 119.9° |
H101 | C10 | H102 | 109.4° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.5° |
H202 | C20 | H201 | 109.5° | 109.5° |
H222 | C22 | H221 | 109.5° | 109.5° |
H222 | C22 | H223 | 109.5° | 109.5° |
H221 | C22 | H223 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C22 | S21 | O24 | O23 | 116.6° | 124.9° |
C22 | S21 | O24 | C20 | 126.4° | 110.1° |
C22 | S21 | O23 | C20 | 123.9° | 110.1° |
C22 | S21 | C20 | C14 | 178.8° | 180.0° |
C22 | S21 | C20 | H202 | 58.8° | 60.0° |
C22 | S21 | C20 | H201 | 61.1° | 60.0° |
S21 | C22 | H222 | H221 | 120.0° | 120.0° |
S21 | C22 | H222 | H223 | 120.0° | 120.0° |
S21 | C22 | H221 | H223 | 120.0° | 119.9° |
O24 | S21 | O23 | C20 | 119.7° | 125.0° |
O24 | S21 | C20 | C14 | 55.3° | 65.5° |
O24 | S21 | C20 | H202 | 175.3° | 54.5° |
O24 | S21 | C20 | H201 | 64.8° | 174.5° |
O24 | S21 | C22 | H222 | 180.0° | 65.5° |
O24 | S21 | C22 | H221 | 60.0° | 54.5° |
O24 | S21 | C22 | H223 | 60.0° | 174.5° |
O23 | S21 | C20 | C14 | 55.2° | 65.5° |
O23 | S21 | C20 | H202 | 64.8° | 174.5° |
O23 | S21 | C20 | H201 | 175.3° | 54.5° |
O23 | S21 | C22 | H222 | 70.9° | 65.5° |
O23 | S21 | C22 | H221 | 49.1° | 174.5° |
O23 | S21 | C22 | H223 | 169.1° | 54.6° |
S21 | C20 | C14 | H202 | 120.0° | 120.0° |
S21 | C20 | C14 | H201 | 120.0° | 120.0° |
S21 | C20 | C14 | C13 | 83.0° | 90.0° |
S21 | C20 | C14 | C15 | 97.7° | 90.0° |
S21 | C20 | H202 | H201 | 119.8° | 120.0° |
C20 | S21 | C22 | H222 | 52.3° | 180.0° |
C20 | S21 | C22 | H221 | 172.4° | 60.0° |
C20 | S21 | C22 | H223 | 67.7° | 60.0° |
C20 | C14 | C13 | C15 | 179.3° | 179.9° |
C20 | C14 | C13 | C12 | 179.1° | 180.0° |
C20 | C14 | C15 | N16 | 179.9° | 180.0° |
C20 | C14 | C13 | H131 | 0.9° | 0.2° |
C20 | C14 | C15 | H151 | 0.1° | 0.0° |
C14 | C20 | H202 | H201 | 119.9° | 120.0° |
C10 | C09 | C8 | C5 | 178.9° | 179.7° |
C10 | C09 | C8 | C7 | 179.6° | 180.0° |
C10 | C09 | C5 | C6 | 0.3° | 0.5° |
C10 | C09 | C5 | N4 | 179.4° | 180.0° |
C09 | C10 | H101 | H102 | 120.0° | 120.0° |
C09 | C10 | H101 | H103 | 120.0° | 120.0° |
C09 | C10 | H102 | H103 | 120.0° | 120.0° |
C10 | C09 | C8 | H081 | 0.4° | 0.2° |
C14 | C13 | C12 | H131 | 180.0° | 179.8° |
C14 | C13 | C12 | C7 | 178.8° | 179.9° |
C14 | C13 | C12 | C17 | 2.3° | 0.0° |
C13 | C14 | C15 | N16 | 0.8° | 0.0° |
C13 | C14 | C15 | H151 | 179.2° | 179.9° |
C13 | C14 | C20 | H202 | 157.0° | 150.0° |
C13 | C14 | C20 | H201 | 37.0° | 30.0° |
C13 | C12 | C7 | C8 | 33.1° | 133.2° |
C12 | C13 | C14 | C15 | 1.6° | 0.0° |
C13 | C12 | C7 | C17 | 176.2° | 179.9° |
C13 | C12 | C7 | N4 | 148.2° | 46.8° |
C13 | C12 | C17 | N16 | 2.4° | 0.0° |
C13 | C12 | C17 | O18 | 178.2° | 180.0° |
C09 | C8 | C7 | H081 | 180.0° | 179.8° |
C09 | C8 | C7 | C12 | 179.8° | 179.9° |
C09 | C8 | C7 | N4 | 0.8° | 0.1° |
C8 | C09 | C5 | C6 | 179.3° | 179.7° |
C8 | C09 | C5 | N4 | 0.4° | 0.3° |
C8 | C09 | C10 | H101 | 90.7° | 90.0° |
C8 | C09 | C10 | H102 | 149.3° | 150.0° |
C8 | C09 | C10 | H103 | 29.3° | 30.0° |
C7 | C8 | C09 | C5 | 0.7° | 0.3° |
C8 | C7 | C12 | N4 | 178.7° | 179.9° |
C8 | C7 | N4 | C5 | 0.6° | 0.0° |
C8 | C7 | C12 | C17 | 143.1° | 46.7° |
C8 | C7 | N4 | C3 | 179.7° | 179.9° |
C09 | C5 | C6 | O11 | 0.6° | 0.5° |
C09 | C5 | N4 | C7 | 0.1° | 0.2° |
C09 | C5 | C6 | N4 | 179.7° | 179.4° |
C09 | C5 | C6 | N1 | 180.0° | 180.0° |
C09 | C5 | N4 | C3 | 179.3° | 179.9° |
C5 | C09 | C10 | H101 | 90.6° | 90.3° |
C5 | C09 | C10 | H102 | 29.4° | 29.7° |
C5 | C09 | C10 | H103 | 149.4° | 149.7° |
C5 | C09 | C8 | H081 | 179.3° | 180.0° |
C14 | C15 | N16 | H151 | 180.0° | 180.0° |
C14 | C15 | N16 | C17 | 0.7° | 0.0° |
C15 | C14 | C13 | H131 | 178.4° | 179.7° |
C15 | C14 | C20 | H202 | 22.4° | 29.9° |
C15 | C14 | C20 | H201 | 142.3° | 150.0° |
O11 | C6 | C5 | N1 | 179.4° | 179.5° |
O11 | C6 | C5 | N4 | 179.7° | 179.9° |
O11 | C6 | N1 | C2 | 178.8° | 180.0° |
O11 | C6 | N1 | H2 | 1.1° | 0.2° |
C12 | C7 | N4 | C5 | 179.4° | 179.9° |
C12 | C7 | N4 | C3 | 1.6° | 0.0° |
C7 | C12 | C17 | N16 | 178.5° | 179.9° |
C7 | C12 | C17 | O18 | 5.7° | 0.0° |
C7 | C12 | C13 | H131 | 1.3° | 0.3° |
C12 | C7 | C8 | H081 | 0.2° | 0.2° |
C7 | N4 | C5 | C6 | 179.8° | 179.8° |
C7 | N4 | C5 | C3 | 179.2° | 179.9° |
N4 | C7 | C12 | C17 | 35.6° | 133.2° |
C7 | N4 | C3 | C2 | 179.8° | 179.9° |
C7 | N4 | C3 | H031 | 0.2° | 0.0° |
N4 | C7 | C8 | H081 | 179.2° | 179.9° |
C6 | C5 | N4 | C3 | 1.0° | 0.3° |
C5 | C6 | N1 | C2 | 0.6° | 0.5° |
C5 | C6 | N1 | H2 | 179.4° | 179.7° |
N4 | C5 | C6 | N1 | 0.3° | 0.6° |
C5 | N4 | C3 | C2 | 0.7° | 0.1° |
C5 | N4 | C3 | H031 | 179.3° | 179.9° |
C12 | C17 | N16 | C15 | 1.5° | 0.0° |
C12 | C17 | N16 | O18 | 175.8° | 180.0° |
C12 | C17 | O18 | C19 | 114.7° | 175.3° |
C17 | C12 | C13 | H131 | 177.7° | 179.7° |
C6 | N1 | C2 | H2 | 180.0° | 179.8° |
C6 | N1 | C2 | C3 | 0.8° | 0.2° |
C6 | N1 | C2 | H021 | 179.2° | 179.7° |
N4 | C3 | C2 | N1 | 0.1° | 0.0° |
N4 | C3 | C2 | H031 | 180.0° | 180.0° |
N4 | C3 | C2 | H021 | 179.8° | 180.0° |
C15 | N16 | C17 | O18 | 177.2° | 180.0° |
N1 | C2 | C3 | H021 | 180.0° | 180.0° |
N1 | C2 | C3 | H031 | 179.8° | 180.0° |
C3 | C2 | N1 | H2 | 179.2° | 180.0° |
N16 | C17 | O18 | C19 | 69.3° | 4.7° |
C17 | N16 | C15 | H151 | 179.3° | 180.0° |
C17 | O18 | C19 | C29 | 42.7° | 146.8° |
C17 | O18 | C19 | C25 | 140.0° | 33.5° |
O18 | C19 | C29 | F30 | 1.0° | 0.0° |
O18 | C19 | C29 | C25 | 177.2° | 179.7° |
O18 | C19 | C29 | C28 | 179.0° | 179.9° |
O18 | C19 | C25 | C26 | 179.5° | 179.7° |
O18 | C19 | C25 | H251 | 0.5° | 0.4° |
F30 | C29 | C19 | C28 | 180.0° | 180.0° |
F30 | C29 | C19 | C25 | 178.2° | 179.7° |
F30 | C29 | C28 | C27 | 179.7° | 179.8° |
F30 | C29 | C28 | H281 | 0.3° | 0.4° |
C29 | C19 | C25 | C26 | 2.3° | 0.1° |
C19 | C29 | C28 | C27 | 0.3° | 0.2° |
C19 | C29 | C28 | H281 | 179.7° | 179.7° |
C29 | C19 | C25 | H251 | 177.7° | 180.0° |
C25 | C19 | C29 | C28 | 1.8° | 0.2° |
C19 | C25 | C26 | H251 | 180.0° | 179.9° |
C19 | C25 | C26 | C27 | 1.3° | 0.2° |
C19 | C25 | C26 | H261 | 178.7° | 180.0° |
C29 | C28 | C27 | H281 | 180.0° | 179.8° |
C29 | C28 | C27 | C26 | 0.6° | 0.1° |
C29 | C28 | C27 | F31 | 179.7° | 179.9° |
C25 | C26 | C27 | C28 | 0.1° | 0.3° |
C25 | C26 | C27 | H261 | 180.0° | 179.8° |
C25 | C26 | C27 | F31 | 179.7° | 179.8° |
C28 | C27 | C26 | F31 | 179.6° | 180.0° |
C28 | C27 | C26 | H261 | 179.9° | 180.0° |
C26 | C27 | C28 | H281 | 179.4° | 179.9° |
C27 | C26 | C25 | H251 | 178.7° | 179.7° |
F31 | C27 | C26 | H261 | 0.2° | 0.0° |
F31 | C27 | C28 | H281 | 0.3° | 0.1° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |
H222 | C22 | H221 | H223 | 120.0° | 120.1° |
H261 | C26 | C25 | H251 | 1.3° | 0.1° |
H021 | C2 | C3 | H031 | 0.2° | 0.1° |
H021 | C2 | N1 | H2 | 0.8° | 0.0° |