CEP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S1 | C2 | sing | 1.82Å | 1.88Å | |
S1 | C6 | sing | 1.82Å | 1.83Å | |
C2 | C3 | sing | 1.52Å | 1.56Å | |
C2 | H21 | sing | 1.10Å | 1.10Å | |
C2 | H22 | sing | 1.10Å | 1.10Å | |
C3 | C3' | sing | 1.51Å | 1.38Å | |
C3 | C4 | doub | 1.35Å | 1.57Å | |
C3' | C2' | sing | 1.51Å | 49.07Å | |
C3' | H3'1 | sing | 1.09Å | 1.10Å | |
C3' | H3'2 | sing | 1.09Å | 1.10Å | |
C2' | O1' | doub | 1.22Å | 0.00Å | |
C2' | O2' | sing | 1.37Å | 0.00Å | |
O2' | C1' | sing | 1.43Å | 0.00Å | |
C1' | H1'1 | sing | 1.09Å | 0.00Å | |
C1' | H1'2 | sing | 1.09Å | 0.00Å | |
C1' | H1'3 | sing | 1.09Å | 0.00Å | |
C4 | C4' | sing | 1.47Å | 1.55Å | |
C4 | N5 | sing | 1.38Å | 1.40Å | |
C4' | O4A | doub | 1.21Å | 1.26Å | |
C4' | O4B | sing | 1.35Å | 1.25Å | |
O4B | HO4 | sing | 0.98Å | 0.95Å | |
N5 | C6 | sing | 1.45Å | 1.48Å | |
C6 | C7 | sing | 1.52Å | 1.55Å | |
C6 | H6 | sing | 1.10Å | 1.10Å | |
C7 | C8 | sing | 1.51Å | 1.53Å | |
C7 | N10 | sing | 1.44Å | 1.46Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | O9 | doub | 1.23Å | 1.23Å | |
C8 | H88 | sing | 1.10Å | 1.08Å | |
N10 | C11 | sing | 1.39Å | 1.32Å | |
N10 | HN1 | sing | 1.02Å | 1.00Å | |
C11 | O12 | doub | 1.23Å | 1.24Å | |
C11 | C13 | sing | 1.52Å | 1.51Å | |
C13 | C14 | sing | 1.51Å | 1.49Å | |
C13 | H131 | sing | 1.10Å | 1.10Å | |
C13 | H132 | sing | 1.10Å | 1.10Å | |
C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
C14 | S19 | sing | 1.70Å | 1.63Å | Aromatic |
C15 | C16 | sing | 1.42Å | 1.46Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | C17 | doub | 1.38Å | 1.29Å | Aromatic |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C17 | S19 | sing | 1.71Å | 1.68Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.08Å | |
HN2 | N5 | sing | 1.02Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | S1 | C6 | 99.9° | 98.0° |
S1 | C2 | C3 | 112.5° | 114.4° |
S1 | C2 | H21 | 108.5° | 106.2° |
S1 | C2 | H22 | 107.8° | 109.3° |
S1 | C6 | N5 | 111.7° | 110.7° |
S1 | C6 | C7 | 112.1° | 109.3° |
S1 | C6 | H6 | 105.4° | 108.5° |
C3 | C2 | H21 | 108.5° | 109.5° |
C3 | C2 | H22 | 107.8° | 109.8° |
C2 | C3 | C3' | 119.1° | 112.4° |
C2 | C3 | C4 | 120.2° | 122.0° |
H21 | C2 | H22 | 111.9° | 107.5° |
C3' | C3 | C4 | 120.5° | 125.6° |
C3 | C3' | C2' | 51.1° | 110.3° |
C3 | C3' | H3'1 | 136.2° | 108.4° |
C3 | C3' | H3'2 | 140.7° | 108.0° |
C3 | C4 | C4' | 123.5° | 120.8° |
C3 | C4 | N5 | 120.4° | 124.9° |
C2' | C3' | H3'1 | 136.2° | 109.3° |
C2' | C3' | H3'2 | 140.8° | 110.1° |
C3' | C2' | O1' | 90.0° | 126.5° |
C3' | C2' | O2' | 90.0° | 107.8° |
H3'1 | C3' | H3'2 | 67.7° | 110.6° |
O1' | C2' | O2' | 90.0° | 125.7° |
C2' | O2' | C1' | 90.0° | 115.5° |
O2' | C1' | H1'1 | 90.0° | 109.6° |
O2' | C1' | H1'2 | 90.0° | 109.5° |
O2' | C1' | H1'3 | 90.0° | 109.0° |
H1'1 | C1' | H1'2 | 90.0° | 110.0° |
H1'1 | C1' | H1'3 | 90.0° | 109.4° |
H1'2 | C1' | H1'3 | 90.0° | 109.4° |
C4' | C4 | N5 | 116.0° | 114.3° |
C4 | C4' | O4A | 118.7° | 124.1° |
C4 | C4' | O4B | 119.1° | 109.2° |
C4 | N5 | C6 | 124.0° | 125.3° |
C4 | N5 | HN2 | 104.9° | 116.3° |
O4A | C4' | O4B | 122.1° | 126.6° |
C4' | O4B | HO4 | 109.5° | 111.6° |
N5 | C6 | C7 | 107.2° | 109.8° |
N5 | C6 | H6 | 110.5° | 109.7° |
C6 | N5 | HN2 | 104.9° | 117.8° |
C7 | C6 | H6 | 110.0° | 108.8° |
C6 | C7 | C8 | 106.8° | 111.7° |
C6 | C7 | N10 | 112.3° | 111.2° |
C6 | C7 | H7 | 108.6° | 111.0° |
C8 | C7 | N10 | 107.0° | 107.4° |
C8 | C7 | H7 | 113.7° | 108.3° |
C7 | C8 | O9 | 119.8° | 123.5° |
C7 | C8 | H88 | 120.1° | 116.5° |
N10 | C7 | H7 | 108.4° | 107.1° |
C7 | N10 | C11 | 121.8° | 122.9° |
C7 | N10 | HN1 | 119.1° | 118.6° |
O9 | C8 | H88 | 120.1° | 119.8° |
C11 | N10 | HN1 | 119.1° | 118.5° |
N10 | C11 | O12 | 122.6° | 124.7° |
N10 | C11 | C13 | 116.3° | 111.8° |
O12 | C11 | C13 | 121.0° | 123.5° |
C11 | C13 | C14 | 117.7° | 113.4° |
C11 | C13 | H131 | 106.8° | 108.8° |
C11 | C13 | H132 | 104.9° | 108.6° |
C14 | C13 | H131 | 106.8° | 109.6° |
C14 | C13 | H132 | 104.9° | 109.8° |
C13 | C14 | C15 | 124.3° | 127.5° |
C13 | C14 | S19 | 121.4° | 118.7° |
H131 | C13 | H132 | 116.1° | 106.5° |
C15 | C14 | S19 | 114.2° | 113.8° |
C14 | C15 | C16 | 103.3° | 111.1° |
C14 | C15 | H15 | 128.4° | 124.5° |
C14 | S19 | C17 | 92.8° | 91.0° |
C16 | C15 | H15 | 128.3° | 124.3° |
C15 | C16 | C17 | 117.0° | 112.1° |
C15 | C16 | H16 | 121.5° | 124.6° |
C17 | C16 | H16 | 121.5° | 123.3° |
C16 | C17 | S19 | 109.7° | 112.0° |
C16 | C17 | H17 | 125.1° | 127.6° |
S19 | C17 | H17 | 125.1° | 120.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S1 | C2 | C3 | H21 | 120.0° | 119.0° |
S1 | C2 | C3 | H22 | 118.7° | 123.2° |
S1 | C2 | H21 | H22 | 118.8° | 116.9° |
S1 | C2 | C3 | C3' | 179.9° | 157.4° |
S1 | C2 | C3 | C4 | 3.7° | 23.9° |
C2 | S1 | C6 | N5 | 57.7° | 51.2° |
C2 | S1 | C6 | C7 | 178.1° | 172.3° |
C2 | S1 | C6 | H6 | 62.3° | 69.2° |
C6 | S1 | C2 | C3 | 41.9° | 46.0° |
C6 | S1 | C2 | H21 | 78.1° | 166.9° |
C6 | S1 | C2 | H22 | 160.6° | 77.5° |
S1 | C6 | N5 | C4 | 33.9° | 37.6° |
S1 | C6 | N5 | C7 | 123.2° | 120.8° |
S1 | C6 | N5 | H6 | 117.0° | 119.7° |
S1 | C6 | C7 | H6 | 116.9° | 118.3° |
S1 | C6 | C7 | C8 | 166.7° | 178.3° |
S1 | C6 | C7 | N10 | 49.6° | 61.7° |
S1 | C6 | C7 | H7 | 70.3° | 57.4° |
S1 | C6 | N5 | HN2 | 153.9° | 152.1° |
C3 | C2 | H21 | H22 | 118.8° | 119.2° |
C2 | C3 | C3' | C4 | 176.2° | 178.7° |
C2 | C3 | C3' | C2' | 148.6° | 91.0° |
C2 | C3 | C3' | H3'1 | 28.6° | 28.7° |
C2 | C3 | C3' | H3'2 | 85.5° | 148.6° |
C2 | C3 | C4 | C4' | 150.7° | 177.2° |
C2 | C3 | C4 | N5 | 31.0° | 2.0° |
H21 | C2 | C3 | C3' | 59.9° | 38.3° |
H21 | C2 | C3 | C4 | 116.3° | 142.9° |
H22 | C2 | C3 | C3' | 61.4° | 79.4° |
H22 | C2 | C3 | C4 | 122.4° | 99.3° |
C3 | C3' | C2' | H3'1 | 120.0° | 119.2° |
C3 | C3' | C2' | H3'2 | 125.8° | 119.1° |
C3 | C3' | H3'1 | H3'2 | 141.4° | 118.2° |
C3 | C3' | C2' | O1' | 90.0° | 0.8° |
C3 | C3' | C2' | O2' | 90.0° | 178.3° |
C3' | C3 | C4 | C4' | 33.1° | 4.2° |
C3' | C3 | C4 | N5 | 145.1° | 176.6° |
C4 | C3 | C3' | C2' | 27.6° | 90.3° |
C4 | C3 | C3' | H3'1 | 147.6° | 150.0° |
C4 | C3 | C3' | H3'2 | 98.3° | 30.1° |
C3 | C4 | C4' | N5 | 178.3° | 179.2° |
C3 | C4 | C4' | O4A | 118.9° | 30.0° |
C3 | C4 | C4' | O4B | 64.4° | 150.0° |
C3 | C4 | N5 | C6 | 14.5° | 6.3° |
C3 | C4 | N5 | HN2 | 105.5° | 176.7° |
C2' | C3' | H3'1 | H3'2 | 141.4° | 121.4° |
C3' | C2' | O1' | O2' | 90.0° | 179.0° |
C3' | C2' | O2' | C1' | 90.0° | 179.1° |
H3'1 | C3' | C2' | O1' | 90.0° | 120.0° |
H3'1 | C3' | C2' | O2' | 90.0° | 59.2° |
H3'2 | C3' | C2' | O1' | 90.0° | 118.3° |
H3'2 | C3' | C2' | O2' | 90.0° | 62.5° |
O1' | C2' | O2' | C1' | 90.0° | 0.0° |
C2' | O2' | C1' | H1'1 | 90.0° | 32.8° |
C2' | O2' | C1' | H1'2 | 90.0° | 88.0° |
C2' | O2' | C1' | H1'3 | 90.0° | 152.4° |
O2' | C1' | H1'1 | H1'2 | 90.0° | 120.5° |
O2' | C1' | H1'1 | H1'3 | 90.0° | 119.4° |
O2' | C1' | H1'2 | H1'3 | 90.0° | 119.4° |
H1'1 | C1' | H1'2 | H1'3 | 90.0° | 120.1° |
C4 | C4' | O4A | O4B | 176.6° | 179.9° |
C4 | C4' | O4B | HO4 | 176.5° | 180.0° |
C4' | C4 | N5 | C6 | 167.2° | 174.5° |
C4' | C4 | N5 | HN2 | 72.8° | 4.1° |
N5 | C4 | C4' | O4A | 59.4° | 149.3° |
N5 | C4 | C4' | O4B | 117.3° | 30.8° |
C4 | N5 | C6 | HN2 | 120.0° | 170.3° |
C4 | N5 | C6 | C7 | 157.1° | 158.4° |
C4 | N5 | C6 | H6 | 83.1° | 82.1° |
O4A | C4' | O4B | HO4 | 0.0° | 0.0° |
N5 | C6 | C7 | H6 | 120.1° | 120.1° |
N5 | C6 | C7 | C8 | 43.8° | 60.0° |
N5 | C6 | C7 | N10 | 73.3° | 59.9° |
N5 | C6 | C7 | H7 | 166.8° | 179.0° |
C6 | C7 | C8 | N10 | 120.5° | 122.2° |
C6 | C7 | C8 | H7 | 119.8° | 122.5° |
C6 | C7 | N10 | H7 | 120.0° | 121.4° |
C6 | C7 | C8 | O9 | 99.3° | 62.5° |
C6 | C7 | C8 | H88 | 80.7° | 111.8° |
C6 | C7 | N10 | C11 | 100.0° | 121.4° |
C6 | C7 | N10 | HN1 | 80.0° | 58.6° |
C7 | C6 | N5 | HN2 | 82.9° | 31.3° |
H6 | C6 | C7 | C8 | 76.4° | 60.0° |
H6 | C6 | C7 | N10 | 166.5° | 180.0° |
H6 | C6 | C7 | H7 | 46.7° | 61.0° |
H6 | C6 | N5 | HN2 | 37.0° | 88.2° |
C8 | C7 | N10 | H7 | 123.1° | 116.1° |
C7 | C8 | O9 | H88 | 180.0° | 174.0° |
C8 | C7 | N10 | C11 | 143.0° | 116.1° |
C8 | C7 | N10 | HN1 | 37.0° | 63.8° |
N10 | C7 | C8 | O9 | 21.2° | 175.4° |
N10 | C7 | C8 | H88 | 158.8° | 10.4° |
C7 | N10 | C11 | HN1 | 180.0° | 180.0° |
C7 | N10 | C11 | O12 | 5.1° | 0.0° |
C7 | N10 | C11 | C13 | 178.4° | 179.8° |
H7 | C7 | C8 | O9 | 140.9° | 60.0° |
H7 | C7 | C8 | H88 | 39.1° | 125.7° |
H7 | C7 | N10 | C11 | 19.9° | 0.0° |
H7 | C7 | N10 | HN1 | 160.1° | 180.0° |
N10 | C11 | O12 | C13 | 176.4° | 179.8° |
N10 | C11 | C13 | C14 | 106.1° | 92.1° |
N10 | C11 | C13 | H131 | 133.9° | 30.1° |
N10 | C11 | C13 | H132 | 10.1° | 145.6° |
HN1 | N10 | C11 | O12 | 175.0° | 180.0° |
HN1 | N10 | C11 | C13 | 1.6° | 0.2° |
O12 | C11 | C13 | C14 | 70.5° | 88.0° |
O12 | C11 | C13 | H131 | 49.5° | 149.7° |
O12 | C11 | C13 | H132 | 173.3° | 34.2° |
C11 | C13 | C14 | H131 | 120.0° | 121.8° |
C11 | C13 | C14 | H132 | 116.2° | 121.6° |
C11 | C13 | H131 | H132 | 116.6° | 116.9° |
C11 | C13 | C14 | C15 | 85.7° | 58.2° |
C11 | C13 | C14 | S19 | 90.7° | 121.7° |
C14 | C13 | H131 | H132 | 116.6° | 118.7° |
C13 | C14 | C15 | S19 | 176.7° | 180.0° |
C13 | C14 | C15 | C16 | 158.6° | 180.0° |
C13 | C14 | C15 | H15 | 21.4° | 0.0° |
C13 | C14 | S19 | C17 | 162.9° | 179.9° |
H131 | C13 | C14 | C15 | 154.3° | 180.0° |
H131 | C13 | C14 | S19 | 29.3° | 0.0° |
H132 | C13 | C14 | C15 | 30.4° | 63.4° |
H132 | C13 | C14 | S19 | 153.1° | 116.7° |
C14 | C15 | C16 | H15 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 15.7° | 0.0° |
C14 | C15 | C16 | H16 | 164.3° | 179.9° |
C15 | C14 | S19 | C17 | 13.8° | 0.0° |
S19 | C14 | C15 | C16 | 18.1° | 0.0° |
S19 | C14 | C15 | H15 | 161.9° | 179.9° |
C14 | S19 | C17 | C16 | 3.8° | 0.0° |
C14 | S19 | C17 | H17 | 176.2° | 179.9° |
C15 | C16 | C17 | H16 | 180.0° | 180.0° |
C15 | C16 | C17 | S19 | 6.7° | 0.0° |
C15 | C16 | C17 | H17 | 173.3° | 179.9° |
H15 | C15 | C16 | C17 | 164.3° | 179.9° |
H15 | C15 | C16 | H16 | 15.7° | 0.1° |
C16 | C17 | S19 | H17 | 180.0° | 179.9° |
H16 | C16 | C17 | S19 | 173.3° | 179.9° |
H16 | C16 | C17 | H17 | 6.7° | 0.1° |