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Geometry for HO2CCHNH2CH2OH (Serine) 1A C1

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InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N

B3LYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7840 -0.5445 0.0011   -0.7825 0.5464 0.0138
O2 2.0682 -0.3406 -0.3577   -2.0698 0.3504 -0.3381
O3 0.4076 -1.5652 0.5415   -0.3995 1.5591 0.5645
C4 -0.0907 0.6772 -0.3102   0.0867 -0.6734 -0.3195
C5 -1.5235 0.4427 0.1899   1.5237 -0.4489 0.1730
O6 -2.1165 -0.7013 -0.3806   2.1155 0.7008 -0.3871
N7 0.4366 1.9305 0.2253   -0.4400 -1.9322 0.2036
H8 2.5658 -1.1396 -0.1209   -2.5636 1.1476 -0.0874
H9 -0.1277 0.7634 -1.4033   0.1154 -0.7456 -1.4139
H10 -1.5112 0.3944 1.2909   1.5195 -0.4148 1.2746
H11 -2.1229 1.3110 -0.0946   2.1187 -1.3150 -0.1271
H12 -1.6502 -1.4625 -0.0101   1.6539 1.4583 -0.0034
H13 1.3395 2.1514 -0.1813   -1.3464 -2.1455 -0.1992
H14 0.5585 1.8729 1.2325   -0.5544 -1.8872 1.2123
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3488 1.2148 1.5344 2.5169 2.9297 2.5093 1.8825 2.1245 2.7952 3.4499 2.6016 2.7585 2.7223
O2 1.3488 2.2507 2.3873 3.7167 4.2003 2.8566 0.9706 2.6709 4.0087 4.5124 3.8995 2.6024 3.1157
O3 1.2148 2.2507 2.4499 2.8079 2.8227 3.5101 2.2974 3.0807 2.8431 3.8833 2.1329 3.8992 3.5101
C4 1.5344 2.3873 2.4499 1.5356 2.4513 1.4614 3.2240 1.0971 2.1590 2.1396 2.6647 2.0580 2.0569
C5 2.5169 3.7167 2.8079 1.5356 1.4092 2.4611 4.3958 2.1423 1.1021 1.0928 1.9198 3.3547 2.7326
O6 2.9297 4.2003 2.8227 2.4513 1.4092 3.7165 4.7099 2.6733 2.0884 2.0325 0.9665 4.4857 4.0478
N7 2.5093 2.8566 3.5101 1.4614 2.4611 3.7165 3.7522 2.0815 2.6998 2.6528 3.9904 1.0146 1.0162
H8 1.8825 0.9706 2.2974 3.2240 4.3958 4.7099 3.7522 3.5384 4.5791 5.2905 4.2298 3.5126 3.8647
H9 2.1245 2.6709 3.0807 1.0971 2.1423 2.6733 2.0815 3.5384 3.0511 2.4481 3.0354 2.3606 2.9409
H10 2.7952 4.0087 2.8431 2.1590 1.1021 2.0884 2.6998 4.5791 3.0511 1.7703 2.2716 3.6580 2.5442
H11 3.4499 4.5124 3.8833 2.1396 1.0928 2.0325 2.6528 5.2905 2.4481 1.7703 2.8147 3.5640 3.0442
H12 2.6016 3.8995 2.1329 2.6647 1.9198 0.9665 3.9904 4.2298 3.0354 2.2716 2.8147 4.6934 4.1890
H13 2.7585 2.6024 3.8992 2.0580 3.3547 4.4857 1.0146 3.5126 2.3606 3.6580 3.5640 4.6934 1.6390
H14 2.7223 3.1157 3.5101 2.0569 2.7326 4.0478 1.0162 3.8647 2.9409 2.5442 3.0442 4.1890 1.6390
Maximum atom distance is 5.2905Å between atoms H8 and H11.
picture of Serine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C5 110.135 C1 C4 N7 113.753
O2 C1 O3 122.706 O2 C1 C4 111.623
O3 C1 C4 125.632 C4 C5 O6 112.629
C5 C4 N7 110.386
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 107.388 C1 C4 H9 106.488
C4 C5 H10 108.759 C4 C5 H11 107.794
C4 N7 H13 111.161 C4 N7 H14 110.965
C5 C4 H9 107.764 C5 O6 H12 106.327
O6 C5 H10 111.939 O6 C5 H11 107.986
N7 C4 H9 108.050 H10 C5 H11 107.523
H13 N7 H14 107.623

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.