Bond | Bond length (Å) | Bond angle | Value (in degree) | Torsional angle | Value (in degree) |
C1-C2 | 1.393 | C1-C2-C3 | 120.11 | C1-C2-C3-C4 | −1.0 |
C2-C3 | 1.397 | C2-C3-C4 | 122.54 | C2-C3-C4-C5 | 1.0 |
C3-C4 | 1.410 | C3-C4-C5 | 115.78 | C3-C4-C5-C6 | 1.0 |
C4-C5 | 1.408 | C4-C5-C6 | 122.46 | C3-C2-C1-C7 | −178.0 |
C5-C6 | 1.388 | C6-C1-C2 | 118.70 | O8-C7-C1-C2 | 157.0 |
C6-C1 | 1.4058 | C2-C1-C7 | 122.95 | C2-C1-C7-O9 | −22.0 |
C1-C7 | 1.490 | C1-C7-O8 | 123.19 | C1-C7-O9-H10 | −10.0 |
O7-C8 | 1.226 | C1-C7-O9 | 117.79 | C6-C1-C2-H11 | 178.0 |
C7-O9 | 1.384 | C7-C9-H10 | 114.92 | C4-C5-C6-H20 | 178.0 |
O9-H10 | 0.974 | C1-C2-H11 | 122.46 | C2-C3-N12-O13 | 20.0 |
C2-H11 | 1.079 | C2-C3-N12 | 115.68 | C2-C3-N12-O14 | −159.0 |
C3-N12 | 1.466 | C3-N12-O13 | 117.94 | C2-C3-C4-C15 | −179.0 |
N12-O13 | 1.270 | C3-N12-O14 | 119.00 | C3-C4-C15-H16 | −70.0 |
N12-O14 | 1.266 | C3-C4-C15 | 125.24 | C3-C4-C15-H17 | 48.0 |
C4-C15 | 1.507 | C4-C15-H16 | 111.27 | C3-C4-C15-H18 | 169.0 |
C15-H16 | 1.0904 | C4-C15-H17 | 112.22 | C3-C4-C5-H19 | −179.0 |
C15-H17 | 1.0897 | C4-C15-C18 | 109.74 | C4-C5-C6-H20 | 179.0 |
C15-H18 | 1.0894 | C4-C5-H19 | 118.18 | C4-C3-C2-C1 | −1.0 |
C5-H19 | 1.0812 | C5-C6-H20 | 120.86 | C5-C4-C3-C2 | 1.0 |
C6-H20 | 1.0807 | O13-N12-O14 | 123.04 | C6-C5-C4-C2 | 1.0 |
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| H16-C15-H17 | 106.27 |
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| H17-C15-H18 | 108.70 |
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