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CHCH3_NC_1
Atom Atomic
x y z
Label number
chk 6 -11,007655 -2,017661 -0,171776
H42 1 -11,273728 -2,122162 -2,209657
C24 6 -10,062225 -4,549327 0,808614
H45 1 -9,798608 -4,501139 2,848951
H46 1 -11,401285 -6,055060 0,390039
H47 1 -8,256024 -5,046514 -0,043086
dummy 6 -13,573147 -1,401799 0,962060
dummy 7 -9,181990 -0,051212 0,330702
CHCH3_NC_2
Atom Atomic
x y z
Label number
chk 6 -5,592644 2,688324 -0,340718
H28 1 -5,547669 2,622751 1,715682
C19 6 -6,588908 5,246069 -1,209803
H36 1 -6,668843 5,361153 -3,262990
H37 1 -8,490917 5,573936 -0,495675
H38 1 -5,377405 6,769944 -0,542540
dummy 6 -7,264107 0,571642 -1,347942
dummy 7 -3,057010 2,296017 -1,273108
CHCH3_NC_3
Atom Atomic
x y z
Label number
chk 6 1,241172 0,761938 -1,382335
H27 1 1,511214 2,503698 -2,444550
C17 6 1,326966 -1,486459 -3,178519
H32 1 -0,170075 -1,360981 -4,584854
H33 1 3,130520 -1,576032 -4,165523
H34 1 1,079978 -3,260344 -2,165059
dummy 6 -1,283502 0,839983 -0,000756
dummy 7 3,230298 0,562382 0,476589
CHCH3_NC_4
Atom Atomic
x y z
Label number
chk 6 7,356893 1,081490 2,358189
H29 1 6,826258 -0,686915 3,267336
C20 6 7,192298 3,238235 4,258309
H39 1 5,280084 3,421916 4,996247
H40 1 8,467296 2,919438 5,841899
H41 1 7,699689 5,036876 3,396594
dummy 6 5,618534 1,588126 0,119998
dummy 7 9,910102 0,839227 1,423153
CHCH3_NC_5
Atom Atomic
x y z
Label number
chk 6 13,656673 -1,175788 -0,233003
H44 1 14,563174 0,368119 0,781780
C25 6 13,756261 -0,657247 -3,063057
H48 1 12,860342 -2,165815 -4,138500
H49 1 15,698333 -0,467329 -3,716902
H50 1 12,763399 1,087159 -3,517158
dummy 6 10,925830 -1,448475 0,636460
dummy 7 14,992142 -3,518670 0,356213
CONH_1
Atom Atomic
x y z
Label number
chk 1 -9,312948 0,890439 1,996496
N10 7 -9,181990 -0,051212 0,330702
C18 6 -7,264107 0,571642 -1,347942
O3 8 -6,916398 -0,458826 -3,400562
CONH_2
Atom Atomic
x y z
Label number
chk 1 -2,614058 3,003342 -3,000129
N8 7 -3,057010 2,296017 -1,273108
C15 6 -1,283502 0,839983 -0,000756
O1 8 -1,667305 -0,251145 2,013881
CONH_3
Atom Atomic
x y z
Label number
chk 1 2,858589 -0,396654 2,095517
N7 7 3,230298 0,562382 0,476589
C16 6 5,618534 1,588126 0,119998
O2 8 6,288442 2,753142 -1,775020
CONH_4
Atom Atomic
x y z
Label number
chk 1 10,943971 2,440014 1,205267
N9 7 9,910102 0,839227 1,423153
C23 6 10,925830 -1,448475 0,636460
O4 8 9,788970 -3,474450 0,648743
COOH
Atom Atomic
x y z
Label number
O5 8 -13,649492 0,765528 2,322095
O6 8 -15,440385 -2,741237 0,661215
chk 6 -13,573147 -1,401799 0,962060
H53 1 -15,360450 1,097742 3,017515
NH2_C_SP3
Atom Atomic
x y z
Label number
chk 7 14,992142 -3,518670 0,356213
dummy 6 13,656673 -1,175788 -0,233003
H51 1 16,814594 -3,386578 -0,227334
H52 1 15,056771 -3,761689 2,257656
Table S2: dipole moments and polarizabilities for each building block within the Penta ALA
peptide. Values in Atomic Units. QM: Quantum Mechanically reference calculation at
M06HF/aug-cc-pVDZ level of theory for the whole peptide. DB: database results. SD:
standard deviation
PENTA GLY
Table S3: atomic position of each building block within Penta GLY peptide. Values in Atomic
Units. Dummy means atoms included to keep the proper symmetry
CH2_NC_1
Atom Atomic
x y z
Label number
dummy 7 -8,893051 6,437163 -1,342083
dummy 6 -7,360483 2,226286 -0,477156
chk 6 -8,138106 4,727717 0,677278
H34 1 -6,542232 5,496835 1,724564
H35 1 -9,716783 4,467691 1,971551
CH2_NC_2
Atom Atomic
x y z
Label number
dummy 7 -7,818931 0,217130 1,143473
dummy 6 -4,539311 -2,921517 1,420885
chk 6 -7,204203 -2,372740 0,530257
H26 1 -8,514539 -3,607298 1,527088
H27 1 -7,387695 -2,659034 -1,499309
CH2_NC_3
Atom Atomic
x y z
Label number
dummy 7 -3,362390 -4,727150 -0,071621
dummy 6 1,019885 -3,982976 -1,034814
chk 6 -0,829023 -5,636486 0,394386
H22 1 -0,704868 -7,573833 -0,288372
H23 1 -0,412338 -5,567511 2,408456
CH2_NC_4
Atom Atomic
x y z
Label number
dummy 7 3,500529 -4,746803 -0,667640
dummy 6 6,533917 -1,432223 0,036850
chk 6 5,643100 -3,462923 -1,773508
H24 1 7,154503 -4,832786 -2,045062
H25 1 5,099237 -2,660167 -3,588590
CH2_NC_5
Atom Atomic
x y z
Label number
dummy 6 6,757094 4,836943 0,481124
dummy 7 7,615029 0,595831 -1,224165
chk 6 8,667040 2,767882 0,055558
H32 1 9,414616 2,180555 1,880655
H33 1 10,179199 3,501663 -1,131757
CONH_1
Atom Atomic
x y z
Label number
O4 8 -6,397101 2,048652 -2,582878
C19 6 -7,360483 2,226286 -0,477156
N9 7 -7,818931 0,217130 1,143473
chk 1 -8,570664 0,559737 2,874651
CONH_2
Atom Atomic
x y z
Label number
O2 8 -3,589535 -1,900687 3,278108
C16 6 -4,539311 -2,921517 1,420885
N7 7 -3,362390 -4,727150 -0,071621
chk 1 -4,300072 -5,458663 -1,576410
CONH_3
Atom Atomic
x y z
Label number
O1 8 0,360560 -2,161847 -2,316993
C15 6 1,019885 -3,982976 -1,034814
N8 7 3,500529 -4,746803 -0,667640
chk 1 3,852963 -6,257261 0,460715
CONH_4
Atom Atomic
x y z
Label number
O3 8 6,345133 -1,621385 2,344205
N10 7 7,615029 0,595831 -1,224165
C17 6 6,533917 -1,432223 0,036850
chk 1 7,674745 0,586382 -3,141292
NH2_C_SP3
Atom Atomic
x y z
Label number
chk 7 -8,893051 6,437163 -1,342083
H36 1 -7,389585 6,796022 -2,477809
H37 1 -9,398742 8,125822 -0,586193
dummy 6 -8,138106 4,727717 0,677278
COOH
Atom Atomic
x y z
Label number
O5 8 4,421014 4,267191 -0,389851
O6 8 7,269209 6,841753 1,518773
chk 6 6,757094 4,836943 0,481124
H38 1 3,198739 5,658029 -0,085038
Table S4: dipole moments and polarizabilities for each building block within the Penta GLY
peptide. Values in Atomic Units. QM: Quantum Mechanically reference calculation at
M06HF/aug-cc-pVDZ level of theory for the whole peptide. DB: database results. SD:
standard deviation
CICLE ALA-GLY
Table S5: atomic position of each building block within Cycle ALA-GLY peptide. Values in
Atomic Units. Dummy means atoms included to keep the proper symmetry
CHCH3_NC_1
Atom Atomic
x y z
Label number
dummy 6 -4,055352 1,902009 1,349642
dummy 7 -5,130228 -2,261624 0,130958
chk 6 -6,088509 0,313695 0,073132
H26 1 -6,328693 0,891573 -1,887269
C23 6 -8,576144 0,551233 1,486648
H43 1 -10,013659 -0,654979 0,641940
H44 1 -9,256445 2,493116 1,450743
H42 1 -8,378101 -0,001512 3,458955
CHCH3_NC_2
Atom Atomic
x y z
Label number
dummy 6 4,464289 0,656302 -1,179945
dummy 7 2,506344 4,220892 0,791228
chk 6 4,875493 3,375618 -0,315584
H25 1 5,236809 4,483375 -2,011802
C17 6 7,089874 3,761878 1,478522
H32 1 6,745188 2,940981 3,333855
H33 1 7,428324 5,770657 1,770673
H34 1 8,808769 2,923784 0,718096
CHCH3_NC_3
Atom Atomic
x y z
Label number
dummy 7 4,742457 -1,153111 0,691262
dummy 6 1,568284 -4,315568 0,844330
chk 6 4,336355 -3,836900 0,234893
H24 1 4,740756 -4,243380 -1,741572
C16 6 6,021801 -5,444112 1,918639
H31 1 5,685052 -5,064466 3,913056
H30 1 8,007903 -5,060498 1,539938
H29 1 5,675792 -7,447222 1,598330
CH2_NC_1
Atom Atomic
x y z
Label number
dummy 7 -3,673439 4,204452 0,158737
dummy 6 0,588839 5,325815 -0,612082
chk 6 -1,721918 5,948669 0,951477
H38 1 -2,337402 7,865229 0,523643
H37 1 -1,372508 5,775948 2,972161
CH2_NC_2
Atom Atomic
x y z
Label number
dummy 6 -3,656053 -3,253164 -1,795618
dummy 7 0,242074 -5,322981 -1,181079
chk 6 -2,460234 -5,753271 -1,095663
H35 1 -3,011090 -6,402581 0,777811
H36 1 -2,954209 -7,170944 -2,503131
CONH_1
Atom Atomic
x y z
Label number
N9 7 0,242074 -5,322981 -1,181079
O2 8 0,640995 -3,780019 2,907533
C15 6 1,568284 -4,315568 0,844330
chk 1 1,156134 -5,714154 -2,821361
CONH_2
Atom Atomic
x y z
Label number
O1 8 3,776429 0,196532 -3,356532
N6 7 4,742457 -1,153111 0,691262
C14 6 4,464289 0,656302 -1,179945
chk 1 5,061253 -0,600933 2,500297
CONH_3
Atom Atomic
x y z
Label number
O4 8 0,640428 5,677682 -2,908666
N7 7 2,506344 4,220892 0,791228
C21 6 0,588839 5,325815 -0,612082
chk 1 2,211924 3,850317 2,649963
CONH_4
Atom Atomic
x y z
Label number
O3 8 -2,919627 1,188449 3,248628
C20 6 -4,055352 1,902009 1,349642
N10 7 -3,673439 4,204452 0,158737
chk 1 -4,719780 4,665545 -1,381201
CONH_5
Atom Atomic
x y z
Label number
O5 8 -3,212534 -2,202476 -3,820459
N8 7 -5,130228 -2,261624 0,130958
C22 6 -3,656053 -3,253164 -1,795618
chk 1 -5,331295 -3,249195 1,762926
Table S6: dipole moments and polarizabilities for each building block within the CYCLE
ALA-GLY peptide. Values in Atomic Units. QM: Quantum Mechanically reference calculation
at M06HF/aug-cc-pVDZ level of theory for the whole peptide. DB: database results. SD:
standard deviation
CHCH3_NC_1
Atom Atomic
x y z
Label number
dummy 7 -11,569659 -1,522552 -0,116596
chk 6 -8,963349 -2,291860 0,368875
dummy 6 -7,290563 0,047621 0,238105
C17 6 -8,118263 -4,233742 -1,581701
H27 1 -8,864327 -3,119560 2,250475
H30 1 -8,189884 -3,466703 -3,489946
H31 1 -9,303311 -5,915032 -1,519718
H32 1 -6,175814 -4,816345 -1,231912
CHCH3_NC2
Atom Atomic
x y z
Label number
dummy 7 0,546698 3,329508 0,401000
chk 6 2,826085 3,342170 -1,103789
C12 6 3,680431 6,047313 -1,595307
dummy 6 4,863021 1,896718 0,328245
H20 1 2,428298 2,400519 -2,889958
H24 1 4,104863 7,030348 0,162139
H25 1 2,215515 7,112740 -2,571917
H26 1 5,382129 6,080950 -2,752008
CH2_NC_1
Atom Atomic
x y z
Label number
dummy 7 -5,243423 -0,113762 1,871207
chk 6 -3,388279 1,873474 2,119328
dummy 6 -1,266117 1,441105 0,250200
H22 1 -2,643727 1,813570 4,036833
H23 1 -4,263033 3,702351 1,765949
CH2_NC_2
Atom Atomic
x y z
Label number
dummy 7 6,514642 0,658948 -1,291439
chk 6 8,598632 -0,863038 -0,400811
dummy 6 7,889985 -3,593503 -0,010205
H33 1 9,281957 -0,100722 1,384413
H34 1 10,077720 -0,765717 -1,828310
CONH_1
Atom Atomic
x y z
Label number
O3 8 -7,739751 1,858924 -1,145363
N7 7 -5,243423 -0,113762 1,871207
C16 6 -7,290563 0,047621 0,238105
Chk 1 -4,989255 -1,704722 2,912068
CONH_2
Atom Atomic
x y z
Label number
O1 8 4,989633 1,835113 2,646939
N8 7 6,514642 0,658948 -1,291439
C13 6 4,863021 1,896718 0,328245
chk 1 6,257639 0,795008 -3,187401
CONH_3
Atom Atomic
x y z
Label number
O2 8 -1,160481 -0,409315 -1,147253
N6 7 0,546698 3,329508 0,401000
C14 6 -1,266117 1,441105 0,250200
chk 1 0,340529 4,698615 1,728344
COOH
Atom Atomic
x y z
Label number
O4 8 5,451860 -4,109398 -0,584114
O5 8 9,378900 -5,193345 0,752867
chk 6 7,889985 -3,593503 -0,010205
H37 1 5,033097 -5,918055 -0,310860
NH2_C_SP3
Atom Atomic
x y z
Label number
chk 7 -11,569659 -1,522552 -0,116596
dummy 6 -8,963349 -2,291860 0,368875
H35 1 -12,167947 -0,357158 1,284447
H36 1 -12,716912 -3,058711 -0,059904
Table S8: dipole moments and polarizabilities for each building block within the ALA-GLY-
ALA-GLY peptide. Values in Atomic Units. QM: Quantum Mechanically reference calculation
at M06HF/aug-cc-pVDZ level of theory for the whole peptide. DB: database results. SD:
standard deviation
CHCH3_NC 0.032 -0.088 -0.029 25.594 21.600 19.629 1.723 0.340 -0.592
SD 0.121 0.059 0.135 0.570 1.410 0.739 1.499 0.989 0.727
CONH 1.781 0.432 0.052 28.442 31.890 13.301 -4.232 0.201 -0.753
SD 0.075 0.036 0.072 1.136 0.901 0.562 1.094 0.461 1.016
NH2_C_SP3 -0.281 -0.046 -0.706 16.257 9.978 10.070 0.385 1.020 -0.058
SD 0.038 0.035 0.060 0.367 0.209 0.091 1.257 1.071 0.260
CH2_NC -0.169 -0.031 0.002 10.348 10.046 9.268 -1.214 -0.103 -0.140
SD 0.052 0.072 0.052 0.782 0.634 0.529 0.596 0.457 0.367