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Geometry for HO2CCHNH2CH2OH (Serine) 1A C1

1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N

MP2/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7786 -0.5351 0.0142   0.7787 -0.5351 0.0008
O2 2.0483 -0.3449 -0.3892   2.0452 -0.3390 -0.4097
O3 0.4030 -1.5370 0.5811   0.4076 -1.5448 0.5568
C4 -0.0871 0.6718 -0.3108   -0.0896 0.6760 -0.3008
C5 -1.5036 0.4329 0.1873   -1.5022 0.4299 0.2048
O6 -2.0934 -0.7020 -0.3990   -2.0964 -0.6969 -0.3924
N7 0.4213 1.9204 0.2339   0.4229 1.9172 0.2569
H8 2.5385 -1.1423 -0.1500   2.5374 -1.1396 -0.1853
H9 -0.1200 0.7551 -1.3982   -0.1309 0.7742 -1.3868
H10 -1.4885 0.3676 1.2802   -1.4786 0.3497 1.2966
H11 -2.1013 1.2970 -0.0885   -2.1020 1.2977 -0.0545
H12 -1.6248 -1.4641 -0.0476   -1.6249 -1.4637 -0.0551
H13 1.3255 2.1433 -0.1568   1.3240 2.1455 -0.1376
H14 0.5316 1.8540 1.2369   0.5409 1.8370 1.2581
Atom - Atom Distances (Å)
  C1 O2 O3 C4 C5 O6 N7 H8 H9 H10 H11 H12 H13 H14
C1 1.3457 1.2109 1.5204 2.4850 2.9063 2.4911 1.8690 2.1135 2.7491 3.4148 2.5774 2.7390 2.6952
O2 1.3457 2.2516 2.3664 3.6814 4.1571 2.8578 0.9662 2.6324 3.9754 4.4727 3.8550 2.6014 3.1273
O3 1.2109 2.2516 2.4320 2.7696 2.8089 3.4749 2.2915 3.0733 2.7738 3.8408 2.1242 3.8653 3.4563
C4 1.5204 2.3664 2.4320 1.5204 2.4332 1.4540 3.1955 1.0911 2.1419 2.1206 2.6450 2.0455 2.0435
C5 2.4850 3.6814 2.7696 1.5204 1.4069 2.4332 4.3513 2.1289 1.0950 1.0863 1.9153 3.3238 2.6951
O6 2.9063 4.1571 2.8089 2.4332 1.4069 3.6880 4.6595 2.6488 2.0808 2.0230 0.9612 4.4545 4.0125
N7 2.4911 2.8578 3.4749 1.4540 2.4332 3.6880 3.7431 2.0772 2.6746 2.6184 3.9650 1.0098 1.0113
H8 1.8690 0.9662 2.2915 3.1955 4.3513 4.6595 3.7431 3.4966 4.5324 5.2423 4.1770 3.5024 3.8639
H9 2.1135 2.6324 3.0733 1.0911 2.1289 2.6488 2.0772 3.4966 3.0327 2.4361 3.0023 2.3574 2.9285
H10 2.7491 3.9754 2.7738 2.1419 1.0950 2.0808 2.6746 4.5324 3.0327 1.7643 2.2664 3.6244 2.5084
H11 3.4148 4.4727 3.8408 2.1206 1.0863 2.0230 2.6184 5.2423 2.4361 1.7643 2.8022 3.5303 2.9998
H12 2.5774 3.8550 2.1242 2.6450 1.9153 0.9612 3.9650 4.1770 3.0023 2.2664 2.8022 4.6614 4.1605
H13 2.7390 2.6014 3.8653 2.0455 3.3238 4.4545 1.0098 3.5024 2.3574 3.6244 3.5303 4.6614 1.6298
H14 2.6952 3.1273 3.4563 2.0435 2.6951 4.0125 1.0113 3.8639 2.9285 2.5084 2.9998 4.1605 1.6298
Maximum atom distance is 5.2423Å 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 109.613 C1 C4 N7 113.737
O2 C1 O3 123.364 O2 C1 C4 111.156
O3 C1 C4 125.469 C4 C5 O6 112.386
C5 C4 N7 109.759
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 H8 106.730 C1 C4 H9 106.901
C4 C5 H10 108.874 C4 C5 H11 107.718
C4 N7 H13 110.958 C4 N7 H14 110.686
C5 C4 H9 108.085 C5 O6 H12 106.427
O6 C5 H10 111.942 O6 C5 H11 107.772
N7 C4 H9 108.560 H10 C5 H11 107.963
H13 N7 H14 107.492

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