9S7
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C11 | C10 | sing | 1.51Å | 1.51Å | |
O9 | C9 | sing | 1.43Å | 1.44Å | |
N5 | C10 | sing | 1.35Å | 1.33Å | |
N5 | C5 | sing | 1.47Å | 1.47Å | |
C10 | O10 | doub | 1.21Å | 1.23Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | C7 | sing | 1.53Å | 1.52Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
C7 | O7 | sing | 1.43Å | 1.43Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C6 | O6 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
O6 | C2 | sing | 1.43Å | 1.44Å | |
C3 | C2 | sing | 1.53Å | 1.50Å | |
C3 | F1 | sing | 1.40Å | 1.37Å | |
C2 | C1 | sing | 1.51Å | 1.33Å | |
C1 | O1B | doub | 1.21Å | 1.25Å | |
C1 | O1A | sing | 1.34Å | 1.25Å | |
O1A | H1 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C6 | H4 | sing | 1.09Å | 1.10Å | |
C7 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
C8 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
O9 | H10 | sing | 0.97Å | 0.95Å | |
O7 | H11 | sing | 0.97Å | 0.95Å | |
C5 | H12 | sing | 1.09Å | 1.10Å | |
C4 | H13 | sing | 1.09Å | 1.10Å | |
O4 | H14 | sing | 0.97Å | 0.95Å | |
N5 | H15 | sing | 0.97Å | 1.00Å | |
C11 | H16 | sing | 1.09Å | 1.10Å | |
C11 | H17 | sing | 1.09Å | 1.10Å | |
C11 | H18 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | N5 | 116.4° | 119.9° |
C11 | C10 | O10 | 122.6° | 120.0° |
C10 | C11 | H16 | 109.5° | 109.5° |
C10 | C11 | H17 | 109.5° | 109.5° |
C10 | C11 | H18 | 109.5° | 109.5° |
O9 | C9 | C8 | 106.5° | 109.5° |
O9 | C9 | H8 | 110.2° | 109.5° |
O9 | C9 | H9 | 110.2° | 109.4° |
C9 | O9 | H10 | 109.5° | 114.0° |
C10 | N5 | C5 | 120.2° | 120.0° |
N5 | C10 | O10 | 121.1° | 120.1° |
C10 | N5 | H15 | 119.9° | 120.1° |
N5 | C5 | C6 | 106.7° | 109.5° |
N5 | C5 | C4 | 102.8° | 109.6° |
N5 | C5 | H12 | 113.4° | 109.5° |
C5 | N5 | H15 | 119.9° | 119.9° |
C9 | C8 | C7 | 111.2° | 109.4° |
C9 | C8 | H6 | 109.0° | 109.5° |
C9 | C8 | H7 | 109.0° | 109.4° |
C8 | C9 | H8 | 110.2° | 109.5° |
C8 | C9 | H9 | 110.2° | 109.5° |
C8 | C7 | C6 | 110.9° | 109.4° |
C8 | C7 | O7 | 108.5° | 109.5° |
C8 | C7 | H5 | 109.3° | 109.5° |
C7 | C8 | H6 | 109.0° | 109.5° |
C7 | C8 | H7 | 109.1° | 109.5° |
C6 | C7 | O7 | 108.4° | 109.5° |
C7 | C6 | C5 | 112.3° | 109.5° |
C7 | C6 | O6 | 107.0° | 109.5° |
C7 | C6 | H4 | 108.8° | 109.5° |
C6 | C7 | H5 | 109.2° | 109.4° |
O7 | C7 | H5 | 110.6° | 109.5° |
C7 | O7 | H11 | 109.5° | 114.0° |
C5 | C6 | O6 | 109.6° | 109.4° |
C6 | C5 | C4 | 108.0° | 109.2° |
C5 | C6 | H4 | 109.0° | 109.5° |
C6 | C5 | H12 | 112.6° | 109.5° |
C6 | O6 | C2 | 117.3° | 114.1° |
O6 | C6 | H4 | 110.1° | 109.5° |
C5 | C4 | O4 | 108.9° | 109.6° |
C5 | C4 | C3 | 110.5° | 109.0° |
C4 | C5 | H12 | 112.7° | 109.5° |
C5 | C4 | H13 | 109.4° | 109.5° |
O4 | C4 | C3 | 108.2° | 109.5° |
O4 | C4 | H13 | 110.7° | 109.6° |
C4 | O4 | H14 | 109.5° | 114.0° |
C4 | C3 | C2 | 113.8° | 109.2° |
C4 | C3 | F1 | 108.7° | 109.5° |
C4 | C3 | H3 | 109.0° | 109.6° |
C3 | C4 | H13 | 109.2° | 109.6° |
O6 | C2 | C3 | 121.8° | 109.4° |
O6 | C2 | C1 | 116.9° | 109.5° |
O6 | C2 | H2 | 90.4° | 109.5° |
C2 | C3 | F1 | 104.7° | 109.5° |
C3 | C2 | C1 | 121.3° | 109.5° |
C3 | C2 | H2 | 90.4° | 109.5° |
C2 | C3 | H3 | 109.4° | 109.6° |
F1 | C3 | H3 | 111.3° | 109.5° |
C2 | C1 | O1B | 116.2° | 120.0° |
C2 | C1 | O1A | 121.0° | 120.0° |
C1 | C2 | H2 | 90.5° | 109.5° |
O1B | C1 | O1A | 122.8° | 120.0° |
C1 | O1A | H1 | 109.5° | 117.0° |
H6 | C8 | H7 | 109.4° | 109.5° |
H8 | C9 | H9 | 109.5° | 109.5° |
H16 | C11 | H17 | 109.4° | 109.5° |
H16 | C11 | H18 | 109.5° | 109.5° |
H17 | C11 | H18 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | N5 | O10 | 179.1° | 180.0° |
C11 | C10 | N5 | C5 | 179.2° | 180.0° |
C11 | C10 | N5 | H15 | 0.8° | 0.0° |
C10 | C11 | H16 | H17 | 120.0° | 120.0° |
C10 | C11 | H16 | H18 | 120.0° | 120.0° |
C10 | C11 | H17 | H18 | 120.0° | 120.0° |
O9 | C9 | C8 | H8 | 119.5° | 120.0° |
O9 | C9 | C8 | H9 | 119.5° | 119.9° |
O9 | C9 | C8 | C7 | 63.5° | 180.0° |
O9 | C9 | C8 | H6 | 176.2° | 60.0° |
O9 | C9 | C8 | H7 | 56.7° | 60.0° |
O9 | C9 | H8 | H9 | 121.3° | 119.9° |
C10 | N5 | C5 | H15 | 180.0° | 180.0° |
C10 | N5 | C5 | C6 | 135.6° | 155.0° |
C10 | N5 | C5 | C4 | 110.9° | 85.3° |
C10 | N5 | C5 | H12 | 11.1° | 34.9° |
N5 | C10 | C11 | H16 | 179.0° | 0.0° |
N5 | C10 | C11 | H17 | 61.0° | 120.0° |
N5 | C10 | C11 | H18 | 59.0° | 120.0° |
C5 | N5 | C10 | O10 | 1.8° | 0.0° |
N5 | C5 | C6 | C7 | 65.0° | 62.5° |
N5 | C5 | C6 | C4 | 110.0° | 120.0° |
N5 | C5 | C6 | H12 | 125.0° | 120.1° |
N5 | C5 | C6 | O6 | 176.2° | 177.6° |
N5 | C5 | C4 | H12 | 122.4° | 120.1° |
N5 | C5 | C4 | O4 | 66.3° | 63.2° |
N5 | C5 | C4 | C3 | 175.1° | 176.9° |
N5 | C5 | C6 | H4 | 55.6° | 57.6° |
N5 | C5 | C4 | H13 | 54.9° | 57.0° |
O10 | C10 | N5 | H15 | 178.3° | 180.0° |
O10 | C10 | C11 | H16 | 0.0° | 180.0° |
O10 | C10 | C11 | H17 | 120.0° | 60.0° |
O10 | C10 | C11 | H18 | 120.0° | 60.0° |
C9 | C8 | C7 | H6 | 120.3° | 120.0° |
C9 | C8 | C7 | H7 | 120.3° | 120.0° |
C9 | C8 | C7 | C6 | 164.9° | 175.0° |
C9 | C8 | C7 | O7 | 45.9° | 65.0° |
C9 | C8 | C7 | H5 | 74.7° | 55.1° |
C9 | C8 | H6 | H7 | 119.2° | 120.0° |
C8 | C9 | H8 | H9 | 121.4° | 120.0° |
C8 | C9 | O9 | H10 | 180.0° | 180.0° |
C8 | C7 | C6 | O7 | 119.0° | 120.0° |
C8 | C7 | C6 | H5 | 120.5° | 120.0° |
C8 | C7 | O7 | H5 | 119.9° | 120.1° |
C8 | C7 | C6 | C5 | 171.7° | 175.0° |
C8 | C7 | C6 | O6 | 67.9° | 55.1° |
C8 | C7 | C6 | H4 | 51.0° | 65.0° |
C7 | C8 | H6 | H7 | 119.2° | 120.0° |
C7 | C8 | C9 | H8 | 56.0° | 60.0° |
C7 | C8 | C9 | H9 | 176.9° | 60.0° |
C8 | C7 | O7 | H11 | 180.0° | 60.0° |
C6 | C7 | O7 | H5 | 119.6° | 119.9° |
C7 | C6 | C5 | O6 | 118.8° | 119.9° |
C7 | C6 | C5 | H4 | 120.7° | 120.1° |
C7 | C6 | O6 | H4 | 118.1° | 120.1° |
C7 | C6 | C5 | C4 | 175.0° | 177.6° |
C7 | C6 | O6 | C2 | 166.5° | 178.9° |
C6 | C7 | C8 | H6 | 44.6° | 55.0° |
C6 | C7 | C8 | H7 | 74.9° | 65.0° |
C6 | C7 | O7 | H11 | 59.5° | 60.0° |
C7 | C6 | C5 | H12 | 60.0° | 57.6° |
O7 | C7 | C6 | C5 | 69.3° | 55.0° |
O7 | C7 | C6 | O6 | 51.1° | 64.9° |
O7 | C7 | C6 | H4 | 170.0° | 175.0° |
O7 | C7 | C8 | H6 | 74.3° | 175.0° |
O7 | C7 | C8 | H7 | 166.2° | 54.9° |
C5 | C6 | O6 | H4 | 119.9° | 120.0° |
C6 | C5 | C4 | H12 | 125.0° | 119.9° |
C6 | C5 | C4 | O4 | 178.8° | 176.8° |
C6 | C5 | C4 | C3 | 62.5° | 57.0° |
C5 | C6 | O6 | C2 | 44.4° | 61.2° |
C5 | C6 | C7 | H5 | 51.2° | 65.0° |
C6 | C5 | C4 | H13 | 57.7° | 63.0° |
C6 | C5 | N5 | H15 | 44.4° | 25.0° |
O6 | C6 | C5 | C4 | 66.2° | 57.6° |
C6 | O6 | C2 | C3 | 20.4° | 61.2° |
C6 | O6 | C2 | C1 | 161.2° | 178.8° |
C6 | O6 | C2 | H2 | 70.4° | 58.8° |
O6 | C6 | C7 | H5 | 171.5° | 175.1° |
O6 | C6 | C5 | H12 | 58.9° | 62.3° |
C5 | C4 | O4 | C3 | 120.1° | 119.6° |
C5 | C4 | O4 | H13 | 120.4° | 120.2° |
C5 | C4 | C3 | H13 | 120.4° | 119.9° |
C5 | C4 | C3 | C2 | 37.2° | 56.9° |
C5 | C4 | C3 | F1 | 79.0° | 62.9° |
C5 | C4 | C3 | H3 | 159.6° | 176.9° |
C4 | C5 | C6 | H4 | 54.3° | 62.3° |
C5 | C4 | O4 | H14 | 180.0° | 180.0° |
C4 | C5 | N5 | H15 | 69.1° | 94.7° |
O4 | C4 | C3 | H13 | 120.5° | 120.2° |
O4 | C4 | C3 | C2 | 156.4° | 176.8° |
O4 | C4 | C3 | F1 | 40.2° | 56.9° |
O4 | C4 | C3 | H3 | 81.3° | 63.2° |
O4 | C4 | C5 | H12 | 56.2° | 56.9° |
C4 | C3 | C2 | O6 | 16.1° | 57.6° |
C4 | C3 | C2 | F1 | 118.5° | 119.9° |
C4 | C3 | C2 | H3 | 122.1° | 120.0° |
C4 | C3 | F1 | H3 | 120.0° | 120.2° |
C4 | C3 | C2 | C1 | 165.5° | 177.6° |
C4 | C3 | C2 | H2 | 74.7° | 62.4° |
C3 | C4 | C5 | H12 | 62.5° | 63.0° |
C3 | C4 | O4 | H14 | 59.9° | 60.4° |
O6 | C2 | C3 | C1 | 178.4° | 120.0° |
O6 | C2 | C3 | H2 | 90.8° | 120.0° |
O6 | C2 | C3 | F1 | 102.4° | 62.3° |
O6 | C2 | C1 | H2 | 90.7° | 120.0° |
O6 | C2 | C1 | O1B | 1.9° | 5.0° |
O6 | C2 | C1 | O1A | 179.4° | 174.7° |
O6 | C2 | C3 | H3 | 138.3° | 177.6° |
C2 | O6 | C6 | H4 | 75.4° | 58.8° |
C2 | C3 | F1 | H3 | 118.1° | 120.1° |
C3 | C2 | C1 | H2 | 90.8° | 120.0° |
C3 | C2 | C1 | O1B | 179.6° | 115.0° |
C3 | C2 | C1 | O1A | 2.1° | 65.3° |
C2 | C3 | C4 | H13 | 83.2° | 63.0° |
F1 | C3 | C2 | C1 | 76.0° | 57.7° |
F1 | C3 | C2 | H2 | 166.8° | 177.7° |
F1 | C3 | C4 | H13 | 160.6° | 177.2° |
C2 | C1 | O1B | O1A | 177.4° | 179.7° |
C2 | C1 | O1A | H1 | 177.3° | 179.7° |
C1 | C2 | C3 | H3 | 43.4° | 62.4° |
O1B | C1 | O1A | H1 | 0.0° | 0.0° |
O1B | C1 | C2 | H2 | 88.8° | 125.0° |
O1A | C1 | C2 | H2 | 88.7° | 54.7° |
H2 | C2 | C3 | H3 | 47.5° | 57.6° |
H3 | C3 | C4 | H13 | 39.2° | 57.0° |
H4 | C6 | C7 | H5 | 69.6° | 55.0° |
H4 | C6 | C5 | H12 | 179.4° | 177.7° |
H5 | C7 | C8 | H6 | 165.0° | 64.9° |
H5 | C7 | C8 | H7 | 45.5° | 175.0° |
H5 | C7 | O7 | H11 | 60.1° | 180.0° |
H6 | C8 | C9 | H8 | 64.3° | 180.0° |
H6 | C8 | C9 | H9 | 56.6° | 60.0° |
H7 | C8 | C9 | H8 | 176.3° | 60.0° |
H7 | C8 | C9 | H9 | 62.8° | 180.0° |
H8 | C9 | O9 | H10 | 60.5° | 59.9° |
H9 | C9 | O9 | H10 | 60.5° | 60.0° |
H12 | C5 | C4 | H13 | 177.3° | 177.1° |
H12 | C5 | N5 | H15 | 168.9° | 145.1° |
H13 | C4 | O4 | H14 | 59.7° | 59.8° |
H16 | C11 | H17 | H18 | 120.0° | 120.0° |