Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | C9 | sing | 1.55Å | 1.55Å | |
C8 | C7 | sing | 1.55Å | 1.54Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C9 | C10 | sing | 1.54Å | 1.55Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C10 | O11 | sing | 1.44Å | 1.45Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
O11 | C7 | sing | 1.44Å | 1.48Å | |
C7 | C5 | sing | 1.51Å | 1.55Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C5 | S6 | sing | 1.77Å | 1.72Å | |
C5 | C4 | doub | 1.35Å | 1.42Å | |
S6 | C2 | sing | 1.82Å | 1.82Å | |
C4 | C12 | sing | 1.41Å | 1.56Å | |
C4 | N3 | sing | 1.39Å | 1.35Å | |
C12 | O13 | sing | 1.33Å | 1.26Å | |
C12 | O14 | doub | 1.33Å | 1.26Å | |
N3 | C2 | sing | 1.47Å | 1.47Å | |
N3 | C15 | sing | 1.35Å | 2.88Å | |
C2 | C1 | sing | 1.53Å | 1.51Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C1 | C15 | sing | 1.51Å | 1.54Å | |
C1 | C17 | sing | 1.53Å | 1.56Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C15 | O16 | doub | 1.21Å | 1.23Å | |
C17 | C18 | sing | 1.53Å | 1.52Å | |
C17 | O19 | sing | 1.43Å | 1.40Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C18 | H183 | sing | 1.09Å | 1.10Å | |
O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C8 | C7 | 103.3° | 102.1° |
C9 | C8 | H81 | 111.0° | 110.8° |
C9 | C8 | H82 | 111.0° | 110.9° |
C8 | C9 | C10 | 105.2° | 104.2° |
C8 | C9 | H91 | 110.5° | 110.5° |
C8 | C9 | H92 | 110.5° | 110.5° |
C7 | C8 | H81 | 111.0° | 110.9° |
C7 | C8 | H82 | 111.0° | 110.9° |
C8 | C7 | O11 | 102.6° | 103.5° |
C8 | C7 | C5 | 113.2° | 110.6° |
C8 | C7 | H7 | 109.3° | 110.6° |
H81 | C8 | H82 | 109.4° | 110.9° |
C10 | C9 | H91 | 110.5° | 110.5° |
C10 | C9 | H92 | 110.5° | 110.5° |
C9 | C10 | O11 | 104.1° | 107.3° |
C9 | C10 | H101 | 110.8° | 109.9° |
C9 | C10 | H102 | 110.8° | 109.9° |
H91 | C9 | H92 | 109.5° | 110.5° |
O11 | C10 | H101 | 110.8° | 109.9° |
O11 | C10 | H102 | 110.8° | 109.8° |
C10 | O11 | C7 | 104.7° | 107.0° |
H101 | C10 | H102 | 109.5° | 110.0° |
O11 | C7 | C5 | 112.2° | 110.6° |
O11 | C7 | H7 | 110.2° | 110.6° |
C5 | C7 | H7 | 109.2° | 110.7° |
C7 | C5 | S6 | 116.2° | 126.2° |
C7 | C5 | C4 | 123.9° | 126.2° |
S6 | C5 | C4 | 104.4° | 107.6° |
C5 | S6 | C2 | 94.1° | 94.9° |
C5 | C4 | C12 | 123.2° | 120.4° |
C5 | C4 | N3 | 111.1° | 119.2° |
S6 | C2 | N3 | 102.7° | 104.2° |
S6 | C2 | C1 | 106.5° | 114.4° |
S6 | C2 | H2 | 108.6° | 114.0° |
C12 | C4 | N3 | 115.3° | 120.4° |
C4 | C12 | O13 | 118.9° | 120.0° |
C4 | C12 | O14 | 115.8° | 120.0° |
C4 | N3 | C2 | 112.9° | 114.0° |
C4 | N3 | C15 | 130.8° | 120.1° |
O13 | C12 | O14 | 123.1° | 120.0° |
C2 | N3 | C15 | 59.7° | 90.2° |
N3 | C2 | C1 | 112.3° | 91.0° |
N3 | C2 | H2 | 113.3° | 115.1° |
N3 | C15 | C1 | 59.2° | 96.2° |
N3 | C15 | O16 | 114.7° | 131.8° |
C1 | C2 | H2 | 112.6° | 115.5° |
C2 | C1 | C15 | 109.3° | 82.2° |
C2 | C1 | C17 | 103.5° | 114.4° |
C2 | C1 | H1 | 110.8° | 114.4° |
C15 | C1 | C17 | 112.5° | 114.3° |
C15 | C1 | H1 | 110.5° | 114.6° |
C1 | C15 | O16 | 123.1° | 132.0° |
C17 | C1 | H1 | 110.1° | 113.4° |
C1 | C17 | C18 | 110.2° | 109.5° |
C1 | C17 | O19 | 111.7° | 109.4° |
C1 | C17 | H17 | 107.5° | 109.5° |
C18 | C17 | O19 | 109.8° | 109.5° |
C18 | C17 | H17 | 108.0° | 109.5° |
C17 | C18 | H181 | 109.5° | 109.5° |
C17 | C18 | H182 | 109.5° | 109.4° |
C17 | C18 | H183 | 109.5° | 109.5° |
O19 | C17 | H17 | 109.6° | 109.4° |
C17 | O19 | H19 | 109.5° | 114.0° |
H181 | C18 | H182 | 109.5° | 109.5° |
H181 | C18 | H183 | 109.5° | 109.5° |
H182 | C18 | H183 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C9 | C8 | C7 | H81 | 119.0° | 118.1° |
C9 | C8 | C7 | H82 | 119.0° | 118.2° |
C9 | C8 | H81 | H82 | 122.9° | 123.6° |
C8 | C9 | C10 | H91 | 119.3° | 118.7° |
C8 | C9 | C10 | H92 | 119.3° | 118.7° |
C8 | C9 | H91 | H92 | 122.0° | 122.7° |
C8 | C9 | C10 | O11 | 18.8° | 2.1° |
C8 | C9 | C10 | H101 | 100.4° | 117.4° |
C8 | C9 | C10 | H102 | 137.9° | 121.4° |
C9 | C8 | C7 | O11 | 32.0° | 37.0° |
C9 | C8 | C7 | C5 | 153.2° | 155.5° |
C9 | C8 | C7 | H7 | 84.9° | 81.5° |
C7 | C8 | H81 | H82 | 122.8° | 123.7° |
C7 | C8 | C9 | C10 | 8.3° | 20.8° |
C7 | C8 | C9 | H91 | 111.0° | 97.8° |
C7 | C8 | C9 | H92 | 127.6° | 139.5° |
C8 | C7 | O11 | C10 | 45.7° | 40.1° |
C8 | C7 | O11 | C5 | 121.9° | 118.5° |
C8 | C7 | O11 | H7 | 116.3° | 118.5° |
C8 | C7 | C5 | H7 | 122.0° | 123.0° |
C8 | C7 | C5 | S6 | 106.3° | 69.7° |
C8 | C7 | C5 | C4 | 122.0° | 110.0° |
H81 | C8 | C9 | C10 | 110.7° | 97.3° |
H81 | C8 | C9 | H91 | 129.9° | 144.0° |
H81 | C8 | C9 | H92 | 8.6° | 21.4° |
H81 | C8 | C7 | O11 | 87.0° | 81.1° |
H81 | C8 | C7 | C5 | 34.1° | 37.4° |
H81 | C8 | C7 | H7 | 156.0° | 160.4° |
H82 | C8 | C9 | C10 | 127.3° | 139.0° |
H82 | C8 | C9 | H91 | 8.0° | 20.4° |
H82 | C8 | C9 | H92 | 113.4° | 102.2° |
H82 | C8 | C7 | O11 | 151.0° | 155.2° |
H82 | C8 | C7 | C5 | 87.8° | 86.3° |
H82 | C8 | C7 | H7 | 34.1° | 36.7° |
C10 | C9 | H91 | H92 | 122.0° | 122.6° |
C9 | C10 | O11 | H101 | 119.1° | 119.5° |
C9 | C10 | O11 | H102 | 119.1° | 119.4° |
C9 | C10 | H101 | H102 | 122.5° | 121.1° |
C9 | C10 | O11 | C7 | 40.2° | 26.5° |
H91 | C9 | C10 | O11 | 138.1° | 120.8° |
H91 | C9 | C10 | H101 | 19.0° | 1.3° |
H91 | C9 | C10 | H102 | 102.7° | 119.9° |
H92 | C9 | C10 | O11 | 100.5° | 116.7° |
H92 | C9 | C10 | H101 | 140.3° | 123.9° |
H92 | C9 | C10 | H102 | 18.6° | 2.7° |
O11 | C10 | H101 | H102 | 122.5° | 121.0° |
C10 | O11 | C7 | C5 | 167.6° | 158.6° |
C10 | O11 | C7 | H7 | 70.6° | 78.4° |
H101 | C10 | O11 | C7 | 79.0° | 92.9° |
H102 | C10 | O11 | C7 | 159.3° | 145.9° |
O11 | C7 | C5 | H7 | 122.5° | 122.9° |
O11 | C7 | C5 | S6 | 9.3° | 44.4° |
O11 | C7 | C5 | C4 | 122.5° | 135.9° |
C7 | C5 | S6 | C4 | 140.2° | 179.7° |
C7 | C5 | S6 | C2 | 165.1° | 179.1° |
C7 | C5 | C4 | C12 | 40.3° | 1.0° |
C7 | C5 | C4 | N3 | 176.5° | 178.9° |
H7 | C7 | C5 | S6 | 131.7° | 167.4° |
H7 | C7 | C5 | C4 | 0.0° | 13.0° |
S6 | C5 | C4 | C12 | 176.6° | 178.7° |
S6 | C5 | C4 | N3 | 40.3° | 1.3° |
C5 | S6 | C2 | N3 | 5.4° | 2.2° |
C5 | S6 | C2 | C1 | 123.7° | 100.0° |
C5 | S6 | C2 | H2 | 114.8° | 124.1° |
C4 | C5 | S6 | C2 | 24.8° | 0.7° |
C5 | C4 | C12 | N3 | 141.8° | 179.9° |
C5 | C4 | C12 | O13 | 74.7° | 6.3° |
C5 | C4 | C12 | O14 | 121.6° | 173.7° |
C5 | C4 | N3 | C2 | 38.8° | 3.3° |
C5 | C4 | N3 | C15 | 107.8° | 101.9° |
S6 | C2 | N3 | C4 | 17.3° | 3.3° |
S6 | C2 | N3 | C1 | 114.1° | 115.5° |
S6 | C2 | N3 | H2 | 117.0° | 125.6° |
S6 | C2 | N3 | C15 | 142.4° | 120.1° |
S6 | C2 | C1 | H2 | 119.0° | 135.3° |
S6 | C2 | C1 | C15 | 166.1° | 110.2° |
S6 | C2 | C1 | C17 | 73.9° | 136.5° |
S6 | C2 | C1 | H1 | 44.1° | 3.3° |
C4 | C12 | O13 | O14 | 162.4° | 179.9° |
C12 | C4 | N3 | C2 | 175.0° | 176.8° |
C12 | C4 | N3 | C15 | 105.9° | 78.1° |
N3 | C4 | C12 | O13 | 143.5° | 173.7° |
N3 | C4 | C12 | O14 | 20.2° | 6.2° |
C4 | N3 | C2 | C15 | 125.1° | 123.4° |
C4 | N3 | C2 | C1 | 96.8° | 118.8° |
C4 | N3 | C2 | H2 | 134.2° | 122.3° |
C4 | N3 | C15 | C1 | 65.1° | 113.5° |
C4 | N3 | C15 | O16 | 50.1° | 66.5° |
N3 | C2 | C1 | H2 | 129.3° | 118.6° |
C2 | N3 | C15 | C1 | 30.1° | 4.6° |
N3 | C2 | C1 | C17 | 174.4° | 117.3° |
N3 | C2 | C1 | H1 | 67.6° | 109.4° |
C2 | N3 | C15 | O16 | 145.3° | 175.4° |
C15 | N3 | C2 | H2 | 100.6° | 114.3° |
N3 | C15 | C1 | O16 | 101.1° | 180.0° |
N3 | C15 | C1 | C17 | 140.8° | 117.8° |
N3 | C15 | C1 | H1 | 95.7° | 108.8° |
C2 | C1 | C15 | C17 | 114.3° | 113.3° |
C2 | C1 | C15 | H1 | 122.2° | 113.3° |
C2 | C1 | C17 | H1 | 118.5° | 133.7° |
C2 | C1 | C15 | O16 | 127.6° | 175.5° |
C2 | C1 | C17 | C18 | 62.9° | 175.0° |
C2 | C1 | C17 | O19 | 174.8° | 65.0° |
C2 | C1 | C17 | H17 | 54.6° | 55.0° |
H2 | C2 | C1 | C15 | 75.0° | 114.5° |
H2 | C2 | C1 | C17 | 45.1° | 1.3° |
H2 | C2 | C1 | H1 | 163.1° | 132.0° |
C15 | C1 | C17 | H1 | 123.7° | 133.9° |
C15 | C1 | C17 | C18 | 179.3° | 92.6° |
C15 | C1 | C17 | O19 | 57.0° | 27.4° |
C15 | C1 | C17 | H17 | 63.2° | 147.4° |
C17 | C1 | C15 | O16 | 118.1° | 62.2° |
C1 | C17 | C18 | O19 | 123.4° | 120.0° |
C1 | C17 | C18 | H17 | 117.1° | 120.1° |
C1 | C17 | O19 | H17 | 119.0° | 120.0° |
C1 | C17 | C18 | H181 | 180.0° | 59.9° |
C1 | C17 | C18 | H182 | 60.0° | 60.1° |
C1 | C17 | C18 | H183 | 60.0° | 180.0° |
C1 | C17 | O19 | H19 | 180.0° | 180.0° |
H1 | C1 | C15 | O16 | 5.4° | 71.2° |
H1 | C1 | C17 | C18 | 55.7° | 41.3° |
H1 | C1 | C17 | O19 | 66.7° | 161.3° |
H1 | C1 | C17 | H17 | 173.1° | 78.7° |
C18 | C17 | O19 | H17 | 118.5° | 120.0° |
C17 | C18 | H181 | H182 | 120.0° | 120.0° |
C17 | C18 | H181 | H183 | 120.0° | 120.0° |
C17 | C18 | H182 | H183 | 120.0° | 119.9° |
C18 | C17 | O19 | H19 | 57.5° | 60.0° |
O19 | C17 | C18 | H181 | 56.6° | 60.0° |
O19 | C17 | C18 | H182 | 63.4° | 180.0° |
O19 | C17 | C18 | H183 | 176.6° | 60.0° |
H17 | C17 | C18 | H181 | 62.8° | 180.0° |
H17 | C17 | C18 | H182 | 177.1° | 60.0° |
H17 | C17 | C18 | H183 | 57.2° | 59.9° |
H17 | C17 | O19 | H19 | 61.0° | 60.0° |
H181 | C18 | H182 | H183 | 120.0° | 120.0° |