EF9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C6 | doub | 1.21Å | 1.18Å | |
S1 | C8 | sing | 1.81Å | 1.83Å | |
C8 | C7 | sing | 1.53Å | 1.53Å | |
O3 | C10 | doub | 1.21Å | 1.26Å | |
C6 | C7 | sing | 1.51Å | 1.51Å | |
C6 | N1 | sing | 1.35Å | 1.45Å | |
C9 | C7 | sing | 1.53Å | 1.53Å | |
C3 | N1 | sing | 1.47Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C10 | O2 | sing | 1.34Å | 1.26Å | |
C10 | C4 | sing | 1.51Å | 1.57Å | |
N1 | C2 | sing | 1.47Å | 1.51Å | |
C4 | C5 | sing | 1.53Å | 1.47Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C5 | C1 | sing | 1.53Å | 1.47Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C5 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C7 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C1 | H7 | sing | 1.09Å | 1.10Å | |
C1 | H8 | sing | 1.09Å | 1.10Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C3 | H11 | sing | 1.09Å | 1.10Å | |
C3 | H12 | sing | 1.09Å | 1.10Å | |
C9 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
O2 | H16 | sing | 0.97Å | 0.95Å | |
S1 | H17 | sing | 1.35Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C6 | C7 | 118.9° | 120.0° |
O1 | C6 | N1 | 121.4° | 120.0° |
S1 | C8 | C7 | 112.0° | 109.4° |
S1 | C8 | H5 | 108.9° | 109.5° |
S1 | C8 | H6 | 108.8° | 109.5° |
C8 | S1 | H17 | 102.0° | 103.0° |
C8 | C7 | C6 | 111.2° | 109.4° |
C8 | C7 | C9 | 108.4° | 109.5° |
C8 | C7 | H4 | 110.0° | 109.5° |
C7 | C8 | H5 | 108.8° | 109.5° |
C7 | C8 | H6 | 108.9° | 109.5° |
O3 | C10 | O2 | 120.4° | 120.0° |
O3 | C10 | C4 | 119.1° | 120.0° |
C7 | C6 | N1 | 119.7° | 120.0° |
C6 | C7 | C9 | 107.1° | 109.5° |
C6 | C7 | H4 | 110.2° | 109.5° |
C6 | N1 | C3 | 123.0° | 120.7° |
C6 | N1 | C2 | 123.8° | 120.6° |
C9 | C7 | H4 | 109.9° | 109.5° |
C7 | C9 | H13 | 109.5° | 109.5° |
C7 | C9 | H14 | 109.5° | 109.5° |
C7 | C9 | H15 | 109.5° | 109.5° |
N1 | C3 | C4 | 118.1° | 108.8° |
C3 | N1 | C2 | 113.1° | 118.7° |
N1 | C3 | H11 | 107.3° | 109.6° |
N1 | C3 | H12 | 107.3° | 109.6° |
C3 | C4 | C10 | 107.2° | 109.6° |
C3 | C4 | C5 | 114.7° | 109.3° |
C3 | C4 | H1 | 108.6° | 109.4° |
C4 | C3 | H11 | 107.3° | 109.6° |
C4 | C3 | H12 | 107.3° | 109.6° |
O2 | C10 | C4 | 120.5° | 120.0° |
C10 | O2 | H16 | 109.5° | 117.0° |
C10 | C4 | C5 | 108.3° | 109.5° |
C10 | C4 | H1 | 108.2° | 109.5° |
N1 | C2 | C1 | 114.7° | 108.8° |
N1 | C2 | H9 | 108.2° | 109.6° |
N1 | C2 | H10 | 108.2° | 109.6° |
C4 | C5 | C1 | 111.0° | 109.7° |
C5 | C4 | H1 | 109.6° | 109.5° |
C4 | C5 | H2 | 109.1° | 109.4° |
C4 | C5 | H3 | 109.1° | 109.4° |
C2 | C1 | C5 | 110.5° | 109.6° |
C2 | C1 | H7 | 109.2° | 109.2° |
C2 | C1 | H8 | 109.2° | 109.6° |
C1 | C2 | H9 | 108.2° | 109.6° |
C1 | C2 | H10 | 108.2° | 109.6° |
C1 | C5 | H2 | 109.1° | 109.4° |
C1 | C5 | H3 | 109.1° | 109.4° |
C5 | C1 | H7 | 109.2° | 109.5° |
C5 | C1 | H8 | 109.2° | 109.5° |
H2 | C5 | H3 | 109.5° | 109.5° |
H5 | C8 | H6 | 109.4° | 109.5° |
H7 | C1 | H8 | 109.5° | 109.5° |
H9 | C2 | H10 | 109.4° | 109.7° |
H11 | C3 | H12 | 109.5° | 109.7° |
H13 | C9 | H14 | 109.5° | 109.4° |
H13 | C9 | H15 | 109.5° | 109.5° |
H14 | C9 | H15 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C6 | C7 | C8 | 49.3° | 19.9° |
O1 | C6 | C7 | N1 | 179.7° | 179.9° |
O1 | C6 | C7 | C9 | 68.9° | 100.1° |
O1 | C6 | N1 | C3 | 1.8° | 174.4° |
O1 | C6 | N1 | C2 | 179.2° | 5.2° |
O1 | C6 | C7 | H4 | 171.5° | 139.9° |
S1 | C8 | C7 | H5 | 120.4° | 120.0° |
S1 | C8 | C7 | H6 | 120.4° | 120.0° |
S1 | C8 | C7 | C6 | 63.8° | 175.0° |
S1 | C8 | C7 | C9 | 178.8° | 65.0° |
S1 | C8 | C7 | H4 | 58.6° | 55.0° |
S1 | C8 | H5 | H6 | 118.8° | 120.0° |
C8 | C7 | C6 | C9 | 118.2° | 120.0° |
C8 | C7 | C6 | H4 | 122.2° | 120.0° |
C8 | C7 | C6 | N1 | 131.0° | 160.2° |
C8 | C7 | C9 | H4 | 120.2° | 120.0° |
C7 | C8 | H5 | H6 | 118.8° | 120.0° |
C8 | C7 | C9 | H13 | 180.0° | 173.7° |
C8 | C7 | C9 | H14 | 60.0° | 66.3° |
C8 | C7 | C9 | H15 | 60.0° | 53.7° |
C7 | C8 | S1 | H17 | 180.0° | 180.0° |
O3 | C10 | C4 | C3 | 16.4° | 0.0° |
O3 | C10 | O2 | C4 | 179.8° | 179.9° |
O3 | C10 | C4 | C5 | 140.7° | 120.0° |
O3 | C10 | C4 | H1 | 100.6° | 120.0° |
O3 | C10 | O2 | H16 | 0.0° | 0.1° |
C6 | C7 | C9 | H4 | 119.7° | 120.0° |
C7 | C6 | N1 | C3 | 178.0° | 5.6° |
C7 | C6 | N1 | C2 | 0.5° | 174.7° |
C6 | C7 | C8 | H5 | 175.8° | 55.0° |
C6 | C7 | C8 | H6 | 56.6° | 65.0° |
C6 | C7 | C9 | H13 | 60.0° | 53.8° |
C6 | C7 | C9 | H14 | 180.0° | 173.7° |
C6 | C7 | C9 | H15 | 60.0° | 66.3° |
N1 | C6 | C7 | C9 | 110.8° | 79.8° |
C6 | N1 | C3 | C2 | 177.7° | 179.7° |
C6 | N1 | C3 | C4 | 153.7° | 126.1° |
C6 | N1 | C2 | C1 | 143.1° | 126.3° |
N1 | C6 | C7 | H4 | 8.7° | 40.2° |
C6 | N1 | C2 | H9 | 22.3° | 113.8° |
C6 | N1 | C2 | H10 | 96.1° | 6.6° |
C6 | N1 | C3 | H11 | 85.0° | 6.3° |
C6 | N1 | C3 | H12 | 32.5° | 114.1° |
C9 | C7 | C8 | H5 | 58.4° | 175.0° |
C9 | C7 | C8 | H6 | 60.8° | 55.0° |
C7 | C9 | H13 | H14 | 120.0° | 120.0° |
C7 | C9 | H13 | H15 | 120.0° | 120.1° |
C7 | C9 | H14 | H15 | 120.0° | 120.0° |
N1 | C3 | C4 | H11 | 121.2° | 119.8° |
N1 | C3 | C4 | H12 | 121.2° | 119.8° |
N1 | C3 | C4 | C10 | 85.3° | 174.7° |
N1 | C3 | C4 | C5 | 35.0° | 54.6° |
C3 | N1 | C2 | C1 | 39.2° | 53.4° |
N1 | C3 | C4 | H1 | 158.0° | 65.2° |
C3 | N1 | C2 | H9 | 160.0° | 66.5° |
C3 | N1 | C2 | H10 | 81.6° | 173.1° |
N1 | C3 | H11 | H12 | 116.1° | 120.3° |
C3 | C4 | C10 | O2 | 163.4° | 179.9° |
C3 | C4 | C10 | C5 | 124.3° | 119.9° |
C3 | C4 | C10 | H1 | 117.0° | 120.0° |
C4 | C3 | N1 | C2 | 28.6° | 53.6° |
C3 | C4 | C5 | H1 | 122.4° | 119.8° |
C3 | C4 | C5 | C1 | 50.8° | 61.2° |
C3 | C4 | C5 | H2 | 69.4° | 178.7° |
C3 | C4 | C5 | H3 | 171.1° | 58.8° |
C4 | C3 | H11 | H12 | 116.1° | 120.3° |
O2 | C10 | C4 | C5 | 39.1° | 60.0° |
O2 | C10 | C4 | H1 | 79.6° | 60.1° |
C10 | C4 | C5 | H1 | 117.9° | 120.1° |
C10 | C4 | C5 | C1 | 68.9° | 178.6° |
C10 | C4 | C5 | H2 | 170.9° | 58.6° |
C10 | C4 | C5 | H3 | 51.4° | 61.3° |
C10 | C4 | C3 | H11 | 153.4° | 65.5° |
C10 | C4 | C3 | H12 | 35.9° | 54.9° |
C4 | C10 | O2 | H16 | 179.8° | 180.0° |
N1 | C2 | C1 | H9 | 120.8° | 119.8° |
N1 | C2 | C1 | H10 | 120.8° | 119.8° |
N1 | C2 | C1 | C5 | 56.6° | 54.4° |
N1 | C2 | C1 | H7 | 63.5° | 65.5° |
N1 | C2 | C1 | H8 | 176.8° | 174.6° |
N1 | C2 | H9 | H10 | 117.6° | 120.3° |
C2 | N1 | C3 | H11 | 92.6° | 173.4° |
C2 | N1 | C3 | H12 | 149.8° | 66.2° |
C4 | C5 | C1 | C2 | 61.3° | 61.1° |
C4 | C5 | C1 | H2 | 120.2° | 120.0° |
C4 | C5 | C1 | H3 | 120.2° | 120.0° |
C4 | C5 | H2 | H3 | 119.3° | 119.9° |
C4 | C5 | C1 | H7 | 58.9° | 58.5° |
C4 | C5 | C1 | H8 | 178.5° | 178.7° |
C5 | C4 | C3 | H11 | 86.2° | 174.4° |
C5 | C4 | C3 | H12 | 156.2° | 65.2° |
C2 | C1 | C5 | H7 | 120.2° | 119.7° |
C2 | C1 | C5 | H8 | 120.2° | 120.2° |
C2 | C1 | C5 | H2 | 58.9° | 178.8° |
C2 | C1 | C5 | H3 | 178.5° | 58.9° |
C2 | C1 | H7 | H8 | 119.6° | 120.0° |
C1 | C2 | H9 | H10 | 117.6° | 120.4° |
C1 | C5 | C4 | H1 | 173.3° | 58.6° |
C1 | C5 | H2 | H3 | 119.3° | 119.9° |
C5 | C1 | H7 | H8 | 119.5° | 120.1° |
C5 | C1 | C2 | H9 | 177.4° | 65.4° |
C5 | C1 | C2 | H10 | 64.2° | 174.1° |
H1 | C4 | C5 | H2 | 53.0° | 61.5° |
H1 | C4 | C5 | H3 | 66.5° | 178.6° |
H1 | C4 | C3 | H11 | 36.7° | 54.6° |
H1 | C4 | C3 | H12 | 80.8° | 175.0° |
H2 | C5 | C1 | H7 | 179.1° | 61.5° |
H2 | C5 | C1 | H8 | 61.2° | 58.6° |
H3 | C5 | C1 | H7 | 61.4° | 178.6° |
H3 | C5 | C1 | H8 | 58.3° | 61.3° |
H4 | C7 | C8 | H5 | 61.8° | 65.0° |
H4 | C7 | C8 | H6 | 179.0° | 175.0° |
H4 | C7 | C9 | H13 | 59.8° | 66.2° |
H4 | C7 | C9 | H14 | 60.2° | 53.8° |
H4 | C7 | C9 | H15 | 179.7° | 173.7° |
H5 | C8 | S1 | H17 | 59.6° | 60.0° |
H6 | C8 | S1 | H17 | 59.6° | 60.0° |
H7 | C1 | C2 | H9 | 57.3° | 174.7° |
H7 | C1 | C2 | H10 | 175.7° | 54.2° |
H8 | C1 | C2 | H9 | 62.4° | 54.8° |
H8 | C1 | C2 | H10 | 56.0° | 65.7° |
H13 | C9 | H14 | H15 | 120.0° | 119.9° |