C.3_1
|
sp3 carbon with 1 substituent
|
396.8
|
350.8
|
0.429
|
1.619
|
C.3_2
|
sp3 carbon with 2 substituents
|
372.4
|
368.3
|
0.524
|
0.143
|
C.3_3
|
sp3 carbon with 3 substituents
|
361.9
|
382.5
|
−0.429
|
0.095
|
C.3_4
|
sp3 carbon with 4 substituents
|
379.4
|
377.0
|
1.222
|
0.794
|
C.2_1
|
sp2 carbon with 1 substituent
|
360.3
|
339.5
|
2.048
|
0.905
|
C.2_2
|
sp2 carbon with 2 substituents
|
365.1
|
354.8
|
−0.905
|
0.873
|
C.2_3
|
sp2 carbon with 3 substituents
|
391.3
|
353.8
|
−1.222
|
−0.540
|
C.1_1
|
sp carbon with 1 substituent
|
377.0
|
NA
|
−0.905
|
NA
|
C.1_2
|
sp carbon with 2 substituents
|
351.6
|
NA
|
0.143
|
NA
|
C.ar_2
|
Aromatic carbon with 2 substituents
|
392.9
|
381.1
|
−1.000
|
−0.889
|
C.ar_3
|
Aromatic carbon with 3 substituents
|
375.4
|
353.2
|
−0.048
|
0.524
|
C.CO_1
|
Carbonyl carbon with 1 substituent
|
337.1
|
354.0
|
−3.968
|
−2.619
|
C.CO_2
|
Carbonyl carbon with 2 substituents
|
393.3
|
369.0
|
−6.444
|
−1.746
|
N.1_1
|
sp nitrogen with 1 substituent
|
404.0
|
NA
|
−10.079
|
NA
|
N.2_2
|
sp2 nitrogen with 2 substituents
|
424.4
|
NA
|
−11.556
|
NA
|
N.3_1
|
sp3 nitrogen with 1 substituent
|
351.6
|
384.9
|
−9.333
|
−10.318
|
N.3_2
|
sp3 nitrogen with 2 substituents
|
437.6
|
364.4
|
−10.238
|
−10.333
|
N.3_3
|
sp3 nitrogen with 3 substituents
|
454.6
|
393.7
|
−14.921
|
−12.302
|
N.ar
|
Aromatic nitrogen
|
357.8
|
352.4
|
−8.222
|
−11.349
|
N.pl_1
|
Planar nitrogen with 1 substituent
|
396.8
|
358.9
|
−10.159
|
−12.460
|
N.pl_2
|
Planar nitrogen with 2 substituents
|
330.0
|
367.5
|
−10.873
|
−11.667
|
N.pl_3
|
Planar nitrogen with 3 substituents
|
358.7
|
408.9
|
−8.444
|
−11.905
|
N.am_1
|
Amide nitrogen with 1 substituent
|
398.9
|
NA
|
−8.429
|
NA
|
N.am_2
|
Amide nitrogen with 2 substituents
|
391.1
|
NA
|
−9.603
|
NA
|
N.am_3
|
Amide nitrogen with 3 substituents
|
399.2
|
NA
|
−3.635
|
NA
|
N.no2
|
Nitrogen in nitro group
|
357.9
|
372.2
|
−4.444
|
−4.921
|
O.3_1
|
sp3 oxygen with 1 substituent
|
330.8
|
366.2
|
−13.556
|
−11.619
|
O.3_2
|
sp3 oxygen with 2 substituents
|
304.4
|
311.4
|
−5.714
|
−5.873
|
O.pl_1
|
Planar oxygen with 1 substituent
|
NA
|
316.2
|
NA
|
−10.619
|
O.pl_2
|
Planar oxygen with 2 substituents
|
NA
|
346.8
|
NA
|
−6.825
|
O.es_1
|
sp3 oxygen in carboxylic acids
|
309.5
|
327.8
|
−6.508
|
−8.413
|
O.es_2
|
sp3 oxygen in esters
|
319.8
|
333.3
|
1.778
|
−2.603
|
O.2
|
sp2 oxygen
|
302.4
|
347.6
|
−7.619
|
−9.683
|
O.no2
|
Oxygen in nitro group
|
342.1
|
338.9
|
−0.476
|
0.825
|
O.intra
|
Oxygen involved in intramolecular hydrogen bond
|
323.0
|
309.0
|
−1.270
|
−3.810
|
S.12
|
Sulfur with 12 valence electrons
|
410.3
|
NA
|
−3.810
|
NA
|
S.3_1
|
sp3 sulfur with 1 substituent
|
429.4
|
NA
|
−0.762
|
NA
|
S.3_2
|
sp3 sulfur with 2 substituents
|
402.4
|
NA
|
−6.857
|
NA
|
S.2
|
sp2 sulfur
|
428.6
|
NA
|
1.556
|
NA
|
S.pl
|
Planar sulfur
|
409.5
|
NA
|
−0.190
|
NA
|
F
|
Fluorine
|
284.1
|
NA
|
−3.714
|
NA
|
F.intra
|
Fluorine involved in intramolecular hydrogen bond
|
277.9
|
NA
|
1.365
|
NA
|
Cl
|
Chlorine
|
452.4
|
408.7
|
−0.794
|
−3.016
|
Cl.intra
|
Chlorine involved in intramolecular hydrogen bond
|
458.1
|
NA
|
−0.317
|
NA
|
Br
|
Bromine
|
500.8
|
NA
|
−1.778
|
NA
|
I
|
Iodine
|
549.2
|
NA
|
−1.556
|
NA
|
P.10
|
Phosphorus with 10 valence electrons
|
404.4
|
NA
|
−4.095
|
NA
|
H.C
|
Hydrogen bonded to carbon
|
201.6
|
182.2
|
0.111
|
−0.444
|
H.N3
|
Hydrogen bonded to sp3 nitrogen
|
254.4
|
212.7
|
−5.556
|
−2.540
|
H.Np
|
Hydrogen bonded to planar nitrogen
|
207.9
|
223.8
|
−1.746
|
−1.159
|
H.O3
|
Hydrogen bonded to sp3 oxygen
|
236.7
|
204.8
|
−7.159
|
−9.286
|
H.Op
|
Hydrogen bonded to planar oxygen
|
NA
|
237.3
|
NA
|
−10.889
|
H.Oa
|
Hydrogen bonded to carboxylic acid group
|
230.2
|
202.4
|
−3.444
|
−6.190
|
H.S
|
Hydrogen bonded to sulfur
|
228.9
|
NA
|
−5.397
|
NA
|
H.intra
|
Hydrogen involved in intramolecular hydrogen bond
|
222.2
|
210.0
|
−3.190
|
−4.222
|