6SV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C7 | doub | 1.22Å | 1.23Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | C4 | sing | 1.53Å | 1.51Å | |
C7 | N2 | sing | 1.35Å | 1.35Å | |
C7 | N1 | sing | 1.35Å | 1.36Å | |
N2 | C8 | sing | 1.46Å | 1.46Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C6 | C1 | sing | 1.53Å | 1.51Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
N1 | C4 | sing | 1.47Å | 1.47Å | |
O2 | C9 | sing | 1.44Å | 1.43Å | |
O2 | C12 | sing | 1.44Å | 1.43Å | |
C4 | C3 | sing | 1.53Å | 1.52Å | |
C9 | C10 | sing | 1.54Å | 1.52Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C12 | C11 | sing | 1.55Å | 1.49Å | |
C10 | C11 | sing | 1.55Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H3 | sing | 1.09Å | 1.10Å | |
C2 | H4 | sing | 1.09Å | 1.10Å | |
C3 | H5 | sing | 1.09Å | 1.10Å | |
C3 | H6 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.09Å | 1.10Å | |
C5 | H8 | sing | 1.09Å | 1.10Å | |
C5 | H9 | sing | 1.09Å | 1.10Å | |
C6 | H10 | sing | 1.09Å | 1.10Å | |
C6 | H11 | sing | 1.09Å | 1.10Å | |
N1 | H12 | sing | 0.97Å | 1.00Å | |
N2 | H13 | sing | 0.97Å | 1.00Å | |
C8 | H14 | sing | 1.09Å | 1.10Å | |
C8 | H15 | sing | 1.09Å | 1.10Å | |
C9 | H16 | sing | 1.09Å | 1.10Å | |
C10 | H17 | sing | 1.09Å | 1.10Å | |
C10 | H18 | sing | 1.09Å | 1.10Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C12 | H21 | sing | 1.09Å | 1.10Å | |
C12 | H22 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C7 | N2 | 118.1° | 120.0° |
O1 | C7 | N1 | 121.5° | 120.1° |
C6 | C5 | C4 | 107.6° | 109.4° |
C5 | C6 | C1 | 111.5° | 109.5° |
C6 | C5 | H8 | 109.9° | 109.5° |
C6 | C5 | H9 | 110.0° | 109.4° |
C5 | C6 | H10 | 109.0° | 109.5° |
C5 | C6 | H11 | 108.9° | 109.5° |
C5 | C4 | N1 | 110.9° | 109.5° |
C5 | C4 | C3 | 111.6° | 109.5° |
C5 | C4 | H7 | 107.5° | 109.5° |
C4 | C5 | H8 | 109.9° | 109.5° |
C4 | C5 | H9 | 109.9° | 109.5° |
N2 | C7 | N1 | 120.3° | 120.0° |
C7 | N2 | C8 | 121.7° | 120.0° |
C7 | N2 | H13 | 119.1° | 119.9° |
C7 | N1 | C4 | 125.2° | 119.9° |
C7 | N1 | H12 | 117.4° | 120.1° |
N2 | C8 | C9 | 113.1° | 109.5° |
C8 | N2 | H13 | 119.1° | 120.0° |
N2 | C8 | H14 | 108.6° | 109.5° |
N2 | C8 | H15 | 108.5° | 109.4° |
C8 | C9 | O2 | 113.4° | 109.9° |
C8 | C9 | C10 | 115.3° | 109.9° |
C9 | C8 | H14 | 108.5° | 109.5° |
C9 | C8 | H15 | 108.6° | 109.5° |
C8 | C9 | H16 | 108.0° | 109.9° |
C6 | C1 | C2 | 110.4° | 109.5° |
C6 | C1 | H1 | 109.2° | 109.4° |
C6 | C1 | H2 | 109.2° | 109.5° |
C1 | C6 | H10 | 108.9° | 109.5° |
C1 | C6 | H11 | 109.0° | 109.5° |
C1 | C2 | C3 | 112.2° | 109.5° |
C2 | C1 | H1 | 109.3° | 109.5° |
C2 | C1 | H2 | 109.2° | 109.5° |
C1 | C2 | H3 | 108.8° | 109.5° |
C1 | C2 | H4 | 108.8° | 109.5° |
N1 | C4 | C3 | 111.4° | 109.4° |
N1 | C4 | H7 | 108.0° | 109.4° |
C4 | N1 | H12 | 117.4° | 120.0° |
C9 | O2 | C12 | 113.5° | 107.0° |
O2 | C9 | C10 | 102.7° | 107.3° |
O2 | C9 | H16 | 109.2° | 110.0° |
O2 | C12 | C11 | 105.1° | 103.5° |
O2 | C12 | H21 | 110.6° | 110.6° |
O2 | C12 | H22 | 110.6° | 110.7° |
C4 | C3 | C2 | 114.0° | 109.4° |
C4 | C3 | H5 | 108.3° | 109.5° |
C4 | C3 | H6 | 108.3° | 109.4° |
C3 | C4 | H7 | 107.3° | 109.5° |
C9 | C10 | C11 | 104.5° | 104.2° |
C10 | C9 | H16 | 108.0° | 109.9° |
C9 | C10 | H17 | 110.7° | 110.5° |
C9 | C10 | H18 | 110.7° | 110.5° |
C3 | C2 | H3 | 108.8° | 109.5° |
C3 | C2 | H4 | 108.8° | 109.4° |
C2 | C3 | H5 | 108.3° | 109.5° |
C2 | C3 | H6 | 108.3° | 109.5° |
C12 | C11 | C10 | 106.6° | 102.1° |
C12 | C11 | H19 | 110.2° | 110.9° |
C12 | C11 | H20 | 110.1° | 111.0° |
C11 | C12 | H21 | 110.6° | 110.6° |
C11 | C12 | H22 | 110.5° | 110.6° |
C11 | C10 | H17 | 110.7° | 110.5° |
C11 | C10 | H18 | 110.7° | 110.5° |
C10 | C11 | H19 | 110.2° | 110.9° |
C10 | C11 | H20 | 110.2° | 110.9° |
H1 | C1 | H2 | 109.5° | 109.5° |
H3 | C2 | H4 | 109.5° | 109.5° |
H5 | C3 | H6 | 109.4° | 109.5° |
H8 | C5 | H9 | 109.5° | 109.5° |
H10 | C6 | H11 | 109.5° | 109.5° |
H14 | C8 | H15 | 109.5° | 109.5° |
H17 | C10 | H18 | 109.5° | 110.5° |
H19 | C11 | H20 | 109.5° | 110.8° |
H21 | C12 | H22 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C7 | N2 | N1 | 179.8° | 179.9° |
O1 | C7 | N2 | C8 | 122.3° | 0.1° |
O1 | C7 | N1 | C4 | 25.5° | 0.0° |
O1 | C7 | N1 | H12 | 154.5° | 180.0° |
O1 | C7 | N2 | H13 | 57.7° | 180.0° |
C6 | C5 | C4 | H8 | 119.7° | 120.0° |
C6 | C5 | C4 | H9 | 119.7° | 119.9° |
C5 | C6 | C1 | H10 | 120.3° | 120.0° |
C5 | C6 | C1 | H11 | 120.3° | 120.0° |
C5 | C6 | C1 | C2 | 37.7° | 60.0° |
C6 | C5 | C4 | N1 | 162.1° | 180.0° |
C6 | C5 | C4 | C3 | 37.4° | 60.0° |
C5 | C6 | C1 | H1 | 157.9° | 60.0° |
C5 | C6 | C1 | H2 | 82.5° | 180.0° |
C6 | C5 | C4 | H7 | 80.0° | 60.1° |
C6 | C5 | H8 | H9 | 120.9° | 119.9° |
C5 | C6 | H10 | H11 | 119.0° | 120.0° |
C5 | C4 | N1 | C7 | 57.7° | 85.0° |
C4 | C5 | C6 | C1 | 71.9° | 60.0° |
C5 | C4 | N1 | C3 | 124.9° | 120.0° |
C5 | C4 | N1 | H7 | 117.5° | 120.0° |
C5 | C4 | C3 | H7 | 117.5° | 120.1° |
C5 | C4 | C3 | C2 | 22.9° | 60.0° |
C5 | C4 | C3 | H5 | 143.7° | 180.0° |
C5 | C4 | C3 | H6 | 97.7° | 60.0° |
C4 | C5 | H8 | H9 | 120.9° | 120.0° |
C4 | C5 | C6 | H10 | 48.4° | 180.0° |
C4 | C5 | C6 | H11 | 167.8° | 60.0° |
C5 | C4 | N1 | H12 | 122.3° | 95.0° |
C7 | N2 | C8 | H13 | 180.0° | 179.9° |
C7 | N2 | C8 | C9 | 138.8° | 180.0° |
N2 | C7 | N1 | C4 | 154.8° | 180.0° |
N2 | C7 | N1 | H12 | 25.2° | 0.0° |
C7 | N2 | C8 | H14 | 18.3° | 59.9° |
C7 | N2 | C8 | H15 | 100.7° | 60.0° |
N1 | C7 | N2 | C8 | 57.4° | 180.0° |
C7 | N1 | C4 | H12 | 180.0° | 180.0° |
C7 | N1 | C4 | C3 | 177.4° | 155.0° |
C7 | N1 | C4 | H7 | 59.8° | 35.0° |
N1 | C7 | N2 | H13 | 122.6° | 0.1° |
N2 | C8 | C9 | H14 | 120.5° | 120.0° |
N2 | C8 | C9 | H15 | 120.5° | 120.0° |
N2 | C8 | C9 | O2 | 155.9° | 62.1° |
N2 | C8 | C9 | C10 | 86.0° | 180.0° |
N2 | C8 | H14 | H15 | 118.3° | 120.0° |
N2 | C8 | C9 | H16 | 34.8° | 59.0° |
C8 | C9 | O2 | C10 | 125.1° | 119.5° |
C8 | C9 | O2 | H16 | 120.4° | 121.1° |
C8 | C9 | O2 | C12 | 149.4° | 145.9° |
C8 | C9 | C10 | H16 | 120.8° | 121.0° |
C8 | C9 | C10 | C11 | 151.2° | 121.4° |
C9 | C8 | N2 | H13 | 41.2° | 0.1° |
C9 | C8 | H14 | H15 | 118.3° | 120.0° |
C8 | C9 | C10 | H17 | 89.7° | 119.8° |
C8 | C9 | C10 | H18 | 31.9° | 2.8° |
C6 | C1 | C2 | H1 | 120.2° | 120.0° |
C6 | C1 | C2 | H2 | 120.2° | 120.0° |
C6 | C1 | C2 | C3 | 24.0° | 60.0° |
C6 | C1 | H1 | H2 | 119.6° | 120.0° |
C6 | C1 | C2 | H3 | 144.4° | 60.0° |
C6 | C1 | C2 | H4 | 96.4° | 180.0° |
C1 | C6 | C5 | H8 | 47.8° | 180.0° |
C1 | C6 | C5 | H9 | 168.4° | 60.0° |
C1 | C6 | H10 | H11 | 119.1° | 120.0° |
C1 | C2 | C3 | C4 | 57.1° | 60.0° |
C1 | C2 | C3 | H3 | 120.4° | 120.1° |
C1 | C2 | C3 | H4 | 120.4° | 120.0° |
C2 | C1 | H1 | H2 | 119.6° | 120.0° |
C1 | C2 | H3 | H4 | 118.7° | 120.0° |
C1 | C2 | C3 | H5 | 177.8° | 180.0° |
C1 | C2 | C3 | H6 | 63.6° | 59.9° |
C2 | C1 | C6 | H10 | 82.6° | 180.0° |
C2 | C1 | C6 | H11 | 158.0° | 60.0° |
N1 | C4 | C3 | H7 | 118.0° | 119.9° |
N1 | C4 | C3 | C2 | 101.5° | 180.0° |
N1 | C4 | C3 | H5 | 19.2° | 60.0° |
N1 | C4 | C3 | H6 | 137.8° | 60.0° |
N1 | C4 | C5 | H8 | 42.4° | 60.0° |
N1 | C4 | C5 | H9 | 78.2° | 60.0° |
O2 | C9 | C10 | H16 | 115.3° | 119.5° |
C9 | O2 | C12 | C11 | 10.7° | 40.0° |
O2 | C9 | C10 | C11 | 27.3° | 2.0° |
O2 | C9 | C8 | H14 | 83.6° | 177.8° |
O2 | C9 | C8 | H15 | 35.4° | 57.8° |
O2 | C9 | C10 | H17 | 146.5° | 120.7° |
O2 | C9 | C10 | H18 | 91.9° | 116.7° |
C9 | O2 | C12 | H21 | 130.1° | 78.5° |
C9 | O2 | C12 | H22 | 108.5° | 158.6° |
C12 | O2 | C9 | C10 | 24.3° | 26.5° |
O2 | C12 | C11 | H21 | 119.3° | 118.5° |
O2 | C12 | C11 | H22 | 119.3° | 118.6° |
O2 | C12 | C11 | C10 | 7.9° | 37.0° |
C12 | O2 | C9 | H16 | 90.2° | 93.0° |
O2 | C12 | C11 | H19 | 127.4° | 155.2° |
O2 | C12 | C11 | H20 | 111.7° | 81.2° |
O2 | C12 | H21 | H22 | 122.0° | 123.1° |
C4 | C3 | C2 | H5 | 120.7° | 120.0° |
C4 | C3 | C2 | H6 | 120.7° | 119.9° |
C4 | C3 | C2 | H3 | 177.5° | 60.1° |
C4 | C3 | C2 | H4 | 63.3° | 180.0° |
C4 | C3 | H5 | H6 | 117.9° | 120.0° |
C3 | C4 | C5 | H8 | 82.3° | 180.0° |
C3 | C4 | C5 | H9 | 157.1° | 59.9° |
C3 | C4 | N1 | H12 | 2.6° | 25.0° |
C9 | C10 | C11 | C12 | 21.9° | 20.9° |
C9 | C10 | C11 | H17 | 119.2° | 118.7° |
C9 | C10 | C11 | H18 | 119.2° | 118.7° |
C10 | C9 | C8 | H14 | 34.5° | 60.0° |
C10 | C9 | C8 | H15 | 153.4° | 60.0° |
C9 | C10 | H17 | H18 | 122.3° | 122.6° |
C9 | C10 | C11 | H19 | 141.5° | 139.1° |
C9 | C10 | C11 | H20 | 97.6° | 97.3° |
C3 | C2 | C1 | H1 | 96.1° | 60.0° |
C3 | C2 | C1 | H2 | 144.2° | 180.0° |
C3 | C2 | H3 | H4 | 118.7° | 119.9° |
C2 | C3 | H5 | H6 | 117.9° | 120.0° |
C2 | C3 | C4 | H7 | 140.4° | 60.1° |
C12 | C11 | C10 | H19 | 119.5° | 118.2° |
C12 | C11 | C10 | H20 | 119.5° | 118.3° |
C12 | C11 | C10 | H17 | 141.1° | 97.8° |
C12 | C11 | C10 | H18 | 97.3° | 139.6° |
C12 | C11 | H19 | H20 | 121.3° | 123.7° |
C11 | C12 | H21 | H22 | 122.0° | 122.8° |
C11 | C10 | C9 | H16 | 88.0° | 117.5° |
C11 | C10 | H17 | H18 | 122.3° | 122.6° |
C10 | C11 | H19 | H20 | 121.3° | 123.6° |
C10 | C11 | C12 | H21 | 111.4° | 81.5° |
C10 | C11 | C12 | H22 | 127.2° | 155.7° |
H1 | C1 | C2 | H3 | 24.3° | 180.0° |
H1 | C1 | C2 | H4 | 143.5° | 60.0° |
H1 | C1 | C6 | H10 | 37.5° | 60.0° |
H1 | C1 | C6 | H11 | 81.9° | 180.0° |
H2 | C1 | C2 | H3 | 95.4° | 60.0° |
H2 | C1 | C2 | H4 | 23.8° | 60.0° |
H2 | C1 | C6 | H10 | 157.2° | 60.0° |
H2 | C1 | C6 | H11 | 37.8° | 60.0° |
H3 | C2 | C3 | H5 | 61.8° | 59.9° |
H3 | C2 | C3 | H6 | 56.8° | 180.0° |
H4 | C2 | C3 | H5 | 57.4° | 60.0° |
H4 | C2 | C3 | H6 | 176.0° | 60.1° |
H5 | C3 | C4 | H7 | 98.9° | 59.9° |
H6 | C3 | C4 | H7 | 19.7° | 180.0° |
H7 | C4 | C5 | H8 | 160.3° | 60.0° |
H7 | C4 | C5 | H9 | 39.7° | 180.0° |
H7 | C4 | N1 | H12 | 120.2° | 145.0° |
H8 | C5 | C6 | H10 | 168.1° | 60.0° |
H8 | C5 | C6 | H11 | 72.5° | 60.0° |
H9 | C5 | C6 | H10 | 71.3° | 60.0° |
H9 | C5 | C6 | H11 | 48.1° | 180.0° |
H13 | N2 | C8 | H14 | 161.8° | 120.0° |
H13 | N2 | C8 | H15 | 79.3° | 120.1° |
H14 | C8 | C9 | H16 | 155.3° | 61.0° |
H15 | C8 | C9 | H16 | 85.8° | 179.0° |
H16 | C9 | C10 | H17 | 31.1° | 1.2° |
H16 | C9 | C10 | H18 | 152.7° | 123.8° |
H17 | C10 | C11 | H19 | 99.3° | 20.4° |
H17 | C10 | C11 | H20 | 21.6° | 143.9° |
H18 | C10 | C11 | H19 | 22.3° | 102.2° |
H18 | C10 | C11 | H20 | 143.2° | 21.3° |
H19 | C11 | C12 | H21 | 8.1° | 36.7° |
H19 | C11 | C12 | H22 | 113.3° | 86.1° |
H20 | C11 | C12 | H21 | 129.0° | 160.3° |
H20 | C11 | C12 | H22 | 7.6° | 37.5° |