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Geometry for C5H9NO2 (Proline) 1A C1

1910171554
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 INChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N

TPSSh/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0519 0.1454 0.7965   0.0592 0.1166 0.8008
C2 0.9094 1.2559 0.3235   -0.9380 1.2175 0.3829
C3 2.0109 0.5097 -0.4733   -2.0302 0.4722 -0.4275
C4 1.5038 -0.9352 -0.5635   -1.4860 -0.9539 -0.5792
N5 0.7393 -1.0727 0.6768   -0.7009 -1.1172 0.6449
C6 -1.3677 0.1702 0.0025   1.3626 0.2072 -0.0087
O7 -1.9180 1.1618 -0.4085   1.8804 1.2282 -0.3888
O8 -1.8742 -1.0731 -0.1668   1.8997 -1.0146 -0.2319
H9 -0.3549 0.2959 1.8386   0.3726 0.2358 1.8438
H10 1.3319 1.7764 1.1821   -1.3622 1.6936 1.2661
H11 0.3721 1.9873 -0.2776   -0.4289 1.9855 -0.1968
H12 2.9557 0.5375 0.0704   -2.9677 0.4538 0.1291
H13 2.1775 0.9464 -1.4582   -2.2222 0.9412 -1.3928
H14 2.3105 -1.6694 -0.5988   -2.2732 -1.7079 -0.6320
H15 0.8872 -1.0670 -1.4681   -0.8788 -1.0345 -1.4961
H16 0.1694 -1.9087 0.7045   -0.1084 -1.9379 0.6334
H17 -2.7128 -0.9746 -0.6419   2.7286 -0.8754 -0.7137
Atom - Atom Distances (Å)
  C1 C2 C3 C4 N5 C6 O7 O8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5431 2.4496 2.3319 1.4574 1.5370 2.4429 2.3945 1.0956 2.1734 2.1740 3.1188 3.2705 3.2896 2.7350 2.0681 3.2255
C2 1.5431 1.5508 2.4374 2.3613 2.5430 2.9222 3.6624 2.1945 1.0893 1.0886 2.1834 2.2087 3.3720 2.9336 3.2722 4.3621
C3 2.4496 1.5508 1.5340 2.3331 3.4288 3.9832 4.2063 3.3148 2.1923 2.2152 1.0904 1.0902 2.2031 2.1767 3.2599 4.9542
C4 2.3319 2.4374 1.5340 1.4634 3.1285 4.0162 3.4040 3.2773 3.2295 3.1470 2.1631 2.1898 1.0913 1.1026 2.0823 4.2175
N5 1.4574 2.3613 2.3331 1.4634 2.5375 3.6376 2.7463 2.1024 2.9536 3.2262 2.8058 3.2716 2.1099 2.1499 1.0123 3.6967
C6 1.5370 2.5430 3.4288 3.1285 2.5375 1.2063 1.3532 2.1007 3.3554 2.5312 4.3395 3.9121 4.1563 2.9628 2.6791 1.8802
O7 2.4429 2.9222 3.9832 4.0162 3.6376 1.2063 2.2484 2.8710 3.6701 2.4379 4.9368 4.2334 5.0924 3.7362 3.8761 2.2913
O8 2.3945 3.6624 4.2063 3.4040 2.7463 1.3532 2.2484 2.8643 4.4965 3.7979 5.0969 4.7077 4.2490 3.0527 2.3736 0.9688
H9 1.0956 2.1945 3.3148 3.2773 2.1024 2.1007 2.8710 2.8643 2.3384 2.8049 3.7610 4.2078 4.1119 3.7861 2.5340 3.6505
H10 2.1734 1.0893 2.1923 3.2295 2.9536 3.3554 3.6701 4.4965 2.3384 1.7596 2.3254 2.8940 4.0003 3.9122 3.8935 5.2205
H11 2.1740 1.0886 2.2152 3.1470 3.2262 2.5312 2.4379 3.7979 2.8049 1.7596 2.9829 2.3951 4.1511 3.3183 4.0230 4.2921
H12 3.1188 2.1834 1.0904 2.1631 2.8058 4.3395 4.9368 5.0969 3.7610 2.3254 2.9829 1.7633 2.3947 3.0364 3.7616 5.9098
H13 3.2705 2.2087 1.0902 2.1898 3.2716 3.9121 4.2334 4.7077 4.2078 2.8940 2.3951 1.7633 2.7566 2.3913 4.1063 5.3171
H14 3.2896 3.3720 2.2031 1.0913 2.1099 4.1563 5.0924 4.2490 4.1119 4.0003 4.1511 2.3947 2.7566 1.7732 2.5180 5.0713
H15 2.7350 2.9336 2.1767 1.1026 2.1499 2.9628 3.7362 3.0527 3.7861 3.9122 3.3183 3.0364 2.3913 1.7732 2.4381 3.6948
H16 2.0681 3.2722 3.2599 2.0823 1.0123 2.6791 3.8761 2.3736 2.5340 3.8935 4.0230 3.7616 4.1063 2.5180 2.4381 3.3155
H17 3.2255 4.3621 4.9542 4.2175 3.6967 1.8802 2.2913 0.9688 3.6505 5.2205 4.2921 5.9098 5.3171 5.0713 3.6948 3.3155
Maximum atom distance is 5.9098Å between atoms H12 and H17.
picture of Proline
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 104.698 C1 N5 C4 105.950
C1 C6 O7 125.441 C1 C6 O8 111.732
C2 C1 N5 103.768 C2 C1 C6 111.307
C2 C3 C4 104.397 C3 C4 N5 102.201
N5 C1 C6 115.836 O7 C6 O8 122.811
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.115 C1 C2 H11 110.199
C1 N5 H16 112.480 C2 C1 H9 111.408
C2 C3 H12 110.297 C2 C3 H13 112.334
C3 C2 H10 111.070 C3 C2 H11 112.961
C3 C4 H14 113.027 C3 C4 H15 110.218
C4 C3 H12 109.865 C4 C3 H13 112.011
C4 N5 H16 113.263 N5 C1 H9 110.067
N5 C4 H14 110.513 N5 C4 H15 113.080
C6 C1 H9 104.620 C6 O8 H17 106.973
H10 C2 H11 107.793 H12 C3 H13 107.925
H14 C4 H15 107.843

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