CEO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C2 | sing | 1.82Å | 1.86Å | |
S1 | C6 | sing | 1.82Å | 1.83Å | |
C2 | C3 | sing | 1.51Å | 1.53Å | |
C2 | HC21 | sing | 1.09Å | 1.12Å | |
C2 | HC22 | sing | 1.09Å | 1.11Å | |
C3 | C3' | doub | 1.33Å | 1.39Å | |
C3 | C4 | sing | 1.47Å | 1.58Å | |
C3' | H3'1 | sing | 1.08Å | 1.10Å | |
C3' | H3'2 | sing | 1.08Å | 1.10Å | |
C4 | C4' | sing | 1.49Å | 1.57Å | |
C4 | N5 | doub | 1.28Å | 1.45Å | |
C4' | O4A | sing | 1.35Å | 1.27Å | |
C4' | O4B | doub | 1.21Å | 1.26Å | |
O4A | H4A | sing | 0.97Å | 0.95Å | |
N5 | C6 | sing | 1.45Å | 1.51Å | |
C6 | C7 | sing | 1.53Å | 1.59Å | |
C6 | HC6 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.51Å | 1.52Å | |
C7 | N10 | sing | 1.46Å | 1.44Å | |
C7 | HC7 | sing | 1.09Å | 1.11Å | |
C8 | O9 | doub | 1.21Å | 1.26Å | |
C8 | HC8 | sing | 1.08Å | 1.10Å | |
N10 | C11 | sing | 1.35Å | 1.32Å | |
N10 | H10 | sing | 0.97Å | 1.02Å | |
C11 | O12 | doub | 1.21Å | 1.24Å | |
C11 | C13 | sing | 1.51Å | 1.51Å | |
C13 | C14 | sing | 1.51Å | 1.49Å | |
C13 | H131 | sing | 1.09Å | 1.12Å | |
C13 | H132 | sing | 1.09Å | 1.12Å | |
C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
C14 | S19 | sing | 1.78Å | 1.63Å | Aromatic |
C15 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | C17 | doub | 1.36Å | 1.29Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C17 | S19 | sing | 1.78Å | 1.69Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | S1 | C6 | 104.5° | 98.9° |
S1 | C2 | C3 | 112.6° | 107.0° |
S1 | C2 | HC21 | 111.1° | 110.0° |
S1 | C2 | HC22 | 111.0° | 109.9° |
S1 | C6 | N5 | 111.4° | 110.8° |
S1 | C6 | C7 | 109.3° | 109.1° |
S1 | C6 | HC6 | 110.6° | 109.2° |
C3 | C2 | HC21 | 111.0° | 110.1° |
C3 | C2 | HC22 | 111.1° | 109.8° |
C2 | C3 | C3' | 118.4° | 120.5° |
C2 | C3 | C4 | 119.9° | 119.0° |
HC21 | C2 | HC22 | 99.3° | 109.9° |
C3' | C3 | C4 | 121.6° | 120.5° |
C3 | C3' | H3'1 | 121.7° | 120.0° |
C3 | C3' | H3'2 | 118.4° | 120.0° |
C3 | C4 | C4' | 121.5° | 117.4° |
C3 | C4 | N5 | 122.3° | 125.2° |
H3'1 | C3' | H3'2 | 120.0° | 119.9° |
C4' | C4 | N5 | 116.1° | 117.4° |
C4 | C4' | O4A | 118.5° | 120.0° |
C4 | C4' | O4B | 119.5° | 120.0° |
C4 | N5 | C6 | 127.7° | 127.5° |
O4A | C4' | O4B | 121.9° | 120.0° |
C4' | O4A | H4A | 118.5° | 120.0° |
N5 | C6 | C7 | 115.4° | 109.3° |
N5 | C6 | HC6 | 103.8° | 109.2° |
C7 | C6 | HC6 | 106.0° | 109.3° |
C6 | C7 | C8 | 117.4° | 109.4° |
C6 | C7 | N10 | 116.0° | 109.4° |
C6 | C7 | HC7 | 97.5° | 109.5° |
C8 | C7 | N10 | 107.3° | 109.5° |
C8 | C7 | HC7 | 108.0° | 109.4° |
C7 | C8 | O9 | 116.6° | 120.0° |
C7 | C8 | HC8 | 130.5° | 120.0° |
N10 | C7 | HC7 | 109.8° | 109.6° |
C7 | N10 | C11 | 121.3° | 120.0° |
C7 | N10 | H10 | 124.0° | 120.1° |
O9 | C8 | HC8 | 112.9° | 120.0° |
C11 | N10 | H10 | 114.7° | 120.0° |
N10 | C11 | O12 | 122.7° | 120.0° |
N10 | C11 | C13 | 115.1° | 120.0° |
O12 | C11 | C13 | 122.0° | 120.0° |
C11 | C13 | C14 | 120.3° | 109.5° |
C11 | C13 | H131 | 108.3° | 109.5° |
C11 | C13 | H132 | 108.3° | 109.5° |
C14 | C13 | H131 | 108.4° | 109.4° |
C14 | C13 | H132 | 108.4° | 109.5° |
C13 | C14 | C15 | 125.4° | 129.0° |
C13 | C14 | S19 | 119.6° | 129.1° |
H131 | C13 | H132 | 101.6° | 109.4° |
C15 | C14 | S19 | 115.0° | 101.9° |
C14 | C15 | C16 | 104.4° | 119.0° |
C14 | C15 | H15 | 126.3° | 120.5° |
C14 | S19 | C17 | 93.1° | 98.2° |
C16 | C15 | H15 | 129.3° | 120.5° |
C15 | C16 | C17 | 117.1° | 119.0° |
C15 | C16 | H16 | 127.1° | 120.5° |
C17 | C16 | H16 | 115.8° | 120.6° |
C16 | C17 | S19 | 110.3° | 101.9° |
C16 | C17 | H17 | 114.1° | 129.0° |
S19 | C17 | H17 | 135.6° | 129.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C2 | C3 | HC21 | 125.2° | 119.5° |
S1 | C2 | C3 | HC22 | 125.2° | 119.3° |
S1 | C2 | HC21 | HC22 | 116.9° | 121.2° |
S1 | C2 | C3 | C3' | 149.3° | 136.6° |
S1 | C2 | C3 | C4 | 30.2° | 43.8° |
C2 | S1 | C6 | N5 | 45.4° | 50.1° |
C2 | S1 | C6 | C7 | 174.1° | 170.5° |
C2 | S1 | C6 | HC6 | 69.5° | 70.2° |
C6 | S1 | C2 | C3 | 49.7° | 58.1° |
C6 | S1 | C2 | HC21 | 75.5° | 61.5° |
C6 | S1 | C2 | HC22 | 175.0° | 177.3° |
S1 | C6 | N5 | C4 | 23.6° | 25.5° |
S1 | C6 | N5 | C7 | 125.4° | 120.2° |
S1 | C6 | N5 | HC6 | 119.0° | 120.3° |
S1 | C6 | C7 | HC6 | 119.3° | 119.3° |
S1 | C6 | C7 | C8 | 154.1° | 178.7° |
S1 | C6 | C7 | N10 | 77.1° | 61.4° |
S1 | C6 | C7 | HC7 | 39.3° | 58.7° |
C3 | C2 | HC21 | HC22 | 117.0° | 121.2° |
C2 | C3 | C3' | C4 | 179.4° | 179.6° |
C2 | C3 | C3' | H3'1 | 0.6° | 172.9° |
C2 | C3 | C3' | H3'2 | 180.0° | 7.1° |
C2 | C3 | C4 | C4' | 174.8° | 168.3° |
C2 | C3 | C4 | N5 | 2.0° | 12.0° |
HC21 | C2 | C3 | C3' | 85.5° | 103.9° |
HC21 | C2 | C3 | C4 | 95.1° | 75.7° |
HC22 | C2 | C3 | C3' | 24.0° | 17.4° |
HC22 | C2 | C3 | C4 | 155.4° | 163.1° |
C3 | C3' | H3'1 | H3'2 | 179.3° | 180.0° |
C3' | C3 | C4 | C4' | 5.8° | 11.3° |
C3' | C3 | C4 | N5 | 177.4° | 168.4° |
C4 | C3 | C3' | H3'1 | 180.0° | 7.5° |
C4 | C3 | C3' | H3'2 | 0.6° | 172.5° |
C3 | C4 | C4' | N5 | 177.0° | 179.7° |
C3 | C4 | C4' | O4A | 130.7° | 173.1° |
C3 | C4 | C4' | O4B | 47.1° | 6.9° |
C3 | C4 | N5 | C6 | 2.0° | 1.1° |
C4 | C4' | O4A | O4B | 177.8° | 180.0° |
C4 | C4' | O4A | H4A | 180.0° | 179.9° |
C4' | C4 | N5 | C6 | 178.9° | 179.1° |
N5 | C4 | C4' | O4A | 46.2° | 6.6° |
N5 | C4 | C4' | O4B | 135.9° | 173.4° |
C4 | N5 | C6 | C7 | 149.0° | 145.7° |
C4 | N5 | C6 | HC6 | 95.4° | 94.8° |
O4B | C4' | O4A | H4A | 2.2° | 0.0° |
N5 | C6 | C7 | HC6 | 114.3° | 119.4° |
N5 | C6 | C7 | C8 | 79.5° | 60.1° |
N5 | C6 | C7 | N10 | 49.4° | 59.9° |
N5 | C6 | C7 | HC7 | 165.7° | 180.0° |
C6 | C7 | C8 | N10 | 132.8° | 119.9° |
C6 | C7 | C8 | HC7 | 108.8° | 120.0° |
C6 | C7 | N10 | HC7 | 109.2° | 120.1° |
C6 | C7 | C8 | O9 | 29.8° | 120.0° |
C6 | C7 | C8 | HC8 | 150.2° | 60.0° |
C6 | C7 | N10 | C11 | 96.0° | 150.0° |
C6 | C7 | N10 | H10 | 84.1° | 29.9° |
HC6 | C6 | C7 | C8 | 34.8° | 59.3° |
HC6 | C6 | C7 | N10 | 163.7° | 179.3° |
HC6 | C6 | C7 | HC7 | 80.0° | 60.6° |
C8 | C7 | N10 | HC7 | 117.2° | 120.0° |
C7 | C8 | O9 | HC8 | 180.0° | 180.0° |
C8 | C7 | N10 | C11 | 130.4° | 90.1° |
C8 | C7 | N10 | H10 | 49.5° | 90.0° |
N10 | C7 | C8 | O9 | 103.1° | 0.0° |
N10 | C7 | C8 | HC8 | 76.9° | 179.9° |
C7 | N10 | C11 | H10 | 179.9° | 179.9° |
C7 | N10 | C11 | O12 | 2.7° | 0.1° |
C7 | N10 | C11 | C13 | 172.0° | 180.0° |
HC7 | C7 | C8 | O9 | 138.6° | 120.1° |
HC7 | C7 | C8 | HC8 | 41.4° | 60.0° |
HC7 | C7 | N10 | C11 | 13.2° | 30.0° |
HC7 | C7 | N10 | H10 | 166.7° | 150.0° |
N10 | C11 | O12 | C13 | 174.4° | 179.9° |
N10 | C11 | C13 | C14 | 138.5° | 180.0° |
N10 | C11 | C13 | H131 | 96.2° | 60.0° |
N10 | C11 | C13 | H132 | 13.2° | 60.0° |
H10 | N10 | C11 | O12 | 177.4° | 180.0° |
H10 | N10 | C11 | C13 | 7.9° | 0.1° |
O12 | C11 | C13 | C14 | 46.7° | 0.0° |
O12 | C11 | C13 | H131 | 78.6° | 120.0° |
O12 | C11 | C13 | H132 | 172.0° | 120.1° |
C11 | C13 | C14 | H131 | 125.3° | 120.0° |
C11 | C13 | C14 | H132 | 125.3° | 120.0° |
C11 | C13 | H131 | H132 | 113.9° | 120.0° |
C11 | C13 | C14 | C15 | 35.0° | 89.7° |
C11 | C13 | C14 | S19 | 145.8° | 90.0° |
C14 | C13 | H131 | H132 | 114.0° | 120.0° |
C13 | C14 | C15 | S19 | 179.2° | 179.8° |
C13 | C14 | C15 | C16 | 179.5° | 179.8° |
C13 | C14 | C15 | H15 | 0.5° | 0.3° |
C13 | C14 | S19 | C17 | 179.5° | 180.0° |
H131 | C13 | C14 | C15 | 90.2° | 30.3° |
H131 | C13 | C14 | S19 | 88.9° | 150.0° |
H132 | C13 | C14 | C15 | 160.3° | 150.2° |
H132 | C13 | C14 | S19 | 20.6° | 30.1° |
C14 | C15 | C16 | H15 | 180.0° | 179.6° |
C14 | C15 | C16 | C17 | 0.2° | 0.5° |
C14 | C15 | C16 | H16 | 179.8° | 179.7° |
C15 | C14 | S19 | C17 | 0.3° | 0.2° |
S19 | C14 | C15 | C16 | 0.3° | 0.4° |
S19 | C14 | C15 | H15 | 179.7° | 180.0° |
C14 | S19 | C17 | C16 | 0.1° | 0.0° |
C14 | S19 | C17 | H17 | 179.9° | 180.0° |
C15 | C16 | C17 | H16 | 180.0° | 179.8° |
C15 | C16 | C17 | S19 | 0.0° | 0.3° |
C15 | C16 | C17 | H17 | 180.0° | 179.8° |
H15 | C15 | C16 | C17 | 179.8° | 179.9° |
H15 | C15 | C16 | H16 | 0.2° | 0.2° |
C16 | C17 | S19 | H17 | 180.0° | 180.0° |
H16 | C16 | C17 | S19 | 180.0° | 180.0° |
H16 | C16 | C17 | H17 | 0.0° | 0.0° |