Electronic Supporting Material
Theoretical Chemistry Accounts
The nature of base-stacking. A Monte Carlo study
Vladimir V. Dailidonis1, Victor I. Danilov2, Herbert A. Früchtl3, Tanja van Mourik4
1 Bogolyubov Institute for Theoretical Physics, NationalAcademy of Sciences of Ukraine, 14b Metrologichaskaya Street, Kyiv-143, 03143, Ukraine
2Department of Molecular and Quantum Biophysics, Institute of Molecular Biology and Genetics, NationalAcademy of Sciences of Ukraine, 150 Zabolotny Street, Kyiv-143, 03143, Ukraine.
3School of Chemistry, University of St Andrews, North Haugh, St. Andrews, Fife, KY16 9ST, Scotland, UK.
4Corresponding author. School of Chemistry, University of St Andrews, North Haugh, St. Andrews, Fife, KY16 9ST, Scotland, UK. Email: .
Contents:
Table S1a-h. Average number of base-water H-bonds (nHB) and average structural properties of the H-bonds in H-bonded and stacked associates solvated by 400-water molecules.
Table S2a-h.Average number of base-water H-bonds (nHB) and average structural properties of the H-bonds in H-bonded and stacked associates solvated by 800-water molecules.
Table S3a-h. Cartesian coordinates (in Å) of the last snapshot in the MC simulations.
Table S1.Average number of base-water H-bonds (nHB) and average structural properties of the H-bonds in H-bonded and stacked associates solvated by 400-water molecules.
Table S1a.The AT (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 0.6 / 2.98 / 2.07 / 156
N3 (A) / acceptor / 1.3 / 2.91 / 2.02 / 154
N6 (A) / donor / 0.8 / 2.85 / 1.90 / 158
N7 (A) / acceptor / 1.6 / 2.91 / 2.02 / 152
N9 (A) / donor / 1.0 / 2.81 / 1.88 / 155
N1 (T) / donor / 0.9 / 2.83 / 1.88 / 157
O2 (T) / acceptor / 1.8 / 2.85 / 1.97 / 151
O4 (T) / acceptor / 1.7 / 2.85 / 1.97 / 151
total / 9.7
Table S1b.The AT (stack1) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.2 / 2.91 / 2.02 / 154
N3 (A) / acceptor / 1.3 / 2.91 / 2.02 / 152
N6 (A) / donor / 1.7 / 2.85 / 1.90 / 159
N7 (A) / acceptor / 1.4 / 2.90 / 2.01 / 152
N9 (A) / donor / 1.0 / 2.81 / 1.87 / 157
N1 (T) / donor / 0.9 / 2.83 / 1.88 / 158
O2 (T) / acceptor / 1.7 / 2.83 / 1.99 / 146
N3 (T) / donor / 0.9 / 2.86 / 1.86 / 160
O4 (T) / acceptor / 2.2 / 2.84 / 1.97 / 150
total / 12.2
Table S1c.The AT (HS) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.5 / 2.92 / 2.02 / 155
N3 (A) / acceptor / 1.3 / 2.91 / 2.01 / 154
N6 (A) / donor / 0.9 / 2.82 / 1.87 / 159
N7 (A) / acceptor / 0.9 / 2.97 / 2.05 / 158
N9 (A) / donor / 1.0 / 2.82 / 1.88 / 156
N1 (T) / donor / 1.0 / 2.83 / 1.87 / 159
O2 (T) / acceptor / 1.8 / 2.84 / 1.96 / 151
O4 (T) / acceptor / 1.6 / 2.87 / 1.98 / 153
total / 9.9
Table S1d.The AT (stack2) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.3 / 2.92 / 2.03 / 153
N3 (A) / acceptor / 1.1 / 2.89 / 2.00 / 154
N6 (A) / donor / 1.7 / 2.85 / 1.90 / 156
N7 (A) / acceptor / 1.6 / 2.91 / 2.01 / 154
N9 (A) / donor / 1.0 / 2.81 / 1.88 / 156
N1 (T) / donor / 0.9 / 2.85 / 1.88 / 159
O2 (T) / acceptor / 1.9 / 2.83 / 1.99 / 147
N3 (T) / donor / 1.0 / 2.85 / 1.84 / 160
O4 (T) / acceptor / 2.1 / 2.84 / 1.97 / 150
total / 12.4
Table S1e.The AU (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 0.6 / 2.99 / 2.08 / 156
N3 (A) / acceptor / 1.3 / 2.91 / 2.01 / 153
N6 (A) / donor / 0.8 / 2.84 / 1.92 / 153
N7 (A) / acceptor / 1.6 / 2.91 / 2.01 / 154
N9 (A) / donor / 1.0 / 2.80 / 1.87 / 154
N1 (U) / donor / 1.0 / 2.83 / 1.89 / 157
O2 (U) / acceptor / 1.8 / 2.84 / 1.96 / 152
O4 (U) / acceptor / 1.7 / 2.86 / 1.99 / 150
total / 9.7
Table S1f.The AU (stack) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.1 / 2.92 / 2.02 / 154
N3 (A) / acceptor / 1.2 / 2.90 / 2.02 / 152
N6 (A) / donor / 1.6 / 2.85 / 1.91 / 157
N7 (A) / acceptor / 1.3 / 2.89 / 2.00 / 153
N9 (A) / donor / 1.0 / 2.80 / 1.86 / 158
N1 (U) / donor / 1.0 / 2.83 / 1.87 / 160
O2 (U) / acceptor / 1.8 / 2.83 / 1.98 / 147
N3 (U) / donor / 1.0 / 2.83 / 1.84 / 160
O4 (U) / acceptor / 2.4 / 2.83 / 1.97 / 149
total / 12.4
Table S1g.The GC (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN2 (G) / donor / 1.0 / 2.81 / 1.84 / 162
N3 (G) / acceptor / 1.7 / 2.90 / 2.00 / 155
O6 (G) / acceptor / 1.6 / 2.86 / 2.01 / 148
N7 (G) / acceptor / 1.9 / 2.91 / 2.01 / 155
N9 (G) / donor / 1.0 / 2.80 / 1.86 / 159
N1 (C) / donor / 0.9 / 2.84 / 1.90 / 157
O2 (C) / acceptor / 1.8 / 2.84 / 1.96 / 152
N3 (C) / acceptor / 0.8 / 2.95 / 2.03 / 159
N4 (C) / donor / 1.0 / 2.82 / 1.86 / 160
total / 11.7
Table S1h.The GC (stack) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (G) / donor / 0.9 / 2.85 / 1.92 / 150
N2 (G) / donor / 2.0 / 2.82 / 1.87 / 157
N3 (G) / acceptor / 1.4 / 2.89 / 1.99 / 155
O6 (G) / acceptor / 2.4 / 2.83 / 1.99 / 146
N7 (G) / acceptor / 1.7 / 2.91 / 2.01 / 155
N9 (G) / donor / 1.0 / 2.82 / 1.88 / 159
N1 (C) / donor / 1.0 / 2.84 / 1.89 / 159
O2 (C) / acceptor / 2.3 / 2.85 / 1.99 / 148
N3 (C) / acceptor / 1.6 / 2.90 / 2.00 / 156
N4 (C) / donor / 1.9 / 2.85 / 1.88 / 160
total / 16.0
aH-bond donor-acceptor distance (in Å)
b H-bond hydrogen-acceptor distance (in Å)
c H-bond donor-hydrogen-acceptor angle (in degrees)
Table S2.Average number of base-water H-bonds (nHB) and average structural properties of the H-bonds in H-bonded and stacked associates solvated by 800-water molecules.
Table S2a.The AT (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 0.3 / 3.02 / 2.11 / 157
N3 (A) / acceptor / 1.3 / 2.91 / 2.02 / 153
N6 (A) / donor / 1.0 / 2.83 / 1.88 / 160
N7 (A) / acceptor / 1.5 / 2.91 / 2.04 / 150
N9 (A) / donor / 1.0 / 2.81 / 1.89 / 153
N1 (T) / donor / 0.9 / 2.85 / 1.91 / 157
O2 (T) / acceptor / 1.7 / 2.84 / 1.97 / 150
O4 (T) / acceptor / 1.8 / 2.84 / 1.96 / 152
total / 9.5
Table S2b.The AT (stack1) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.4 / 2.92 / 2.02 / 155
N3 (A) / acceptor / 1.3 / 2.91 / 2.01 / 154
N6 (A) / donor / 1.7 / 2.85 / 1.89 / 159
N7 (A) / acceptor / 1.4 / 2.91 / 2.02 / 153
N9 (A) / donor / 1.0 / 2.80 / 1.85 / 158
N1 (T) / donor / 0.9 / 2.83 / 1.90 / 155
O2 (T) / acceptor / 1.5 / 2.84 / 1.98 / 148
N3 (T) / donor / 1.0 / 2.85 / 1.86 / 158
O4 (T) / acceptor / 2.1 / 2.84 / 1.97 / 151
total / 12.2
Table S2c.The AT (HS) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.4 / 2.92 / 2.02 / 155
N3 (A) / acceptor / 1.3 / 2.93 / 2.03 / 154
N6 (A) / donor / 0.8 / 2.84 / 1.90 / 157
N7 (A) / acceptor / 0.9 / 2.95 / 2.05 / 154
N9 (A) / donor / 1.0 / 2.81 / 1.88 / 156
N1 (T) / donor / 1.0 / 2.84 / 1.90 / 158
O2 (T) / acceptor / 2.0 / 2.84 / 1.98 / 148
O4 (T) / acceptor / 1.4 / 2.88 / 2.00 / 152
total / 9.8
Table S2d.The AT (stack2) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.4 / 2.92 / 2.01 / 155
N3 (A) / acceptor / 1.3 / 2.91 / 2.02 / 153
N6 (A) / donor / 1.8 / 2.84 / 1.89 / 157
N7 (A) / acceptor / 1.4 / 2.91 / 2.02 / 153
N9 (A) / donor / 1.0 / 2.81 / 1.88 / 156
N1 (T) / donor / 0.9 / 2.85 / 1.89 / 158
O2 (T) / acceptor / 1.7 / 2.83 / 1.99 / 146
N3 (T) / donor / 1.0 / 2.85 / 1.84 / 160
O4 (T) / acceptor / 2.1 / 2.85 / 1.97 / 150
total / 12.6
Table S2e.The AU (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.0 / 2.98 / 2.06 / 158
N3 (A) / acceptor / 1.3 / 2.90 / 2.00 / 154
N6 (A) / donor / 0.8 / 2.83 / 1.90 / 155
N7 (A) / acceptor / 1.5 / 2.90 / 2.01 / 153
N9 (A) / donor / 1.0 / 2.80 / 1.86 / 157
N1 (U) / donor / 1.0 / 2.84 / 1.90 / 157
O2 (U) / acceptor / 1.4 / 2.84 / 1.97 / 150
O4 (U) / acceptor / 1.4 / 2.85 / 1.99 / 150
total / 9.4
Table S2f.The AU (stack) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (A) / acceptor / 1.3 / 2.91 / 2.03 / 153
N3 (A) / acceptor / 1.3 / 2.89 / 2.00 / 154
N6 (A) / donor / 1.6 / 2.86 / 1.92 / 158
N7 (A) / acceptor / 1.4 / 2.90 / 2.02 / 152
N9 (A) / donor / 1.0 / 2.81 / 1.88 / 155
N1 (U) / donor / 0.9 / 2.84 / 1.89 / 157
O2 (U) / acceptor / 1.7 / 2.83 / 1.99 / 146
N3 (U) / donor / 1.0 / 2.84 / 1.85 / 160
O4 (U) / acceptor / 2.3 / 2.84 / 1.97 / 150
total / 12.5
Table S2g.The GC (WC) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (G) / donor / 0.0 / 2.70 / 2.38 / 96
N2 (G) / donor / 0.9 / 2.83 / 1.90 / 156
N3 (G) / acceptor / 1.6 / 2.90 / 2.00 / 154
O6 (G) / acceptor / 1.7 / 2.84 / 2.01 / 145
N7 (G) / acceptor / 1.9 / 2.92 / 2.02 / 156
N9 (G) / donor / 1.0 / 2.81 / 1.85 / 161
N1 (C) / donor / 1.0 / 2.83 / 1.89 / 157
O2 (C) / acceptor / 1.8 / 2.85 / 1.98 / 149
N3 (C) / acceptor / 1.2 / 2.97 / 2.04 / 158
N4 (C) / donor / 1.0 / 2.82 / 1.87 / 160
total / 12.1
Table S2h.The GC (stack) complex.
H-bond donor/acceptor / nHB / R(D···A)a / R(H···A)b / (D-H···A)cN1 (G) / donor / 0.9 / 2.84 / 1.88 / 156
N2 (G) / donor / 1.9 / 2.83 / 1.89 / 157
N3 (G) / acceptor / 1.6 / 2.89 / 2.00 / 153
O6 (G) / acceptor / 2.2 / 2.83 / 1.98 / 147
N7 (G) / acceptor / 1.7 / 2.91 / 2.01 / 155
N9 (G) / donor / 0.9 / 2.84 / 1.91 / 156
N1 (C) / donor / 0.9 / 2.84 / 1.90 / 157
O2 (C) / acceptor / 2.3 / 2.84 / 1.98 / 148
N3 (C) / acceptor / 1.6 / 2.90 / 2.00 / 155
N4 (C) / donor / 1.9 / 2.85 / 1.88 / 160
total / 16.0
aH-bond donor-acceptor distance (in Å)
b H-bond hydrogen-acceptor distance (in Å)
c H-bond donor-hydrogen-acceptor angle (in degrees)
Table S3. Cartesian coordinates (in Å) of the last snapshot in the MC simulations
Table S3a. AT(WC) in 400 waters
X / Y / ZN / -0.40379 / -2.12595 / 1.55894
C / -0.50943 / -0.95267 / 2.25173
H / -0.11178 / -0.84460 / 3.24882
N / -1.13320 / -0.00065 / 1.58085
C / -1.44405 / -0.60480 / 0.38683
C / -2.10986 / -0.12722 / -0.75763
N / -2.57979 / 1.12062 / -0.85308
H / -2.46688 / 1.73417 / -0.06445
H / -3.07322 / 1.42431 / -1.69196
N / -2.26184 / -0.98099 / -1.78194
C / -1.78356 / -2.23850 / -1.68679
H / -1.95351 / -2.85431 / -2.56357
N / -1.14332 / -2.79619 / -0.66614
C / -1.00467 / -1.92657 / 0.34201
H / 0.02873 / -2.98303 / 1.86776
N / 0.91543 / 2.62642 / 0.23241
C / 0.75590 / 2.03728 / -0.99334
H / 0.20851 / 2.61941 / -1.72443
C / 1.24825 / 0.81186 / -1.27290
C / 1.09822 / 0.13373 / -2.59207
H / 0.54215 / 0.75672 / -3.29239
H / 2.07517 / -0.09217 / -3.02117
H / 0.57776 / -0.81791 / -2.47775
C / 1.96859 / 0.11447 / -0.21854
O / 2.45682 / -1.00581 / -0.37064
N / 2.07877 / 0.78466 / 0.98155
H / 2.59667 / 0.30128 / 1.75736
C / 1.58655 / 2.03205 / 1.28611
O / 1.71814 / 2.57223 / 2.36728
H / 0.54164 / 3.54311 / 0.42446
Table S3b. AT(HS) in 400 waters
X / Y / ZN / 1.91 / 1.37 / 0.86
C / 2.31 / 1.68 / -0.48
H / 2.64 / 2.68 / -0.77
N / 2.21 / 0.62 / -1.29
C / 1.74 / -0.44 / -0.5
C / 1.44 / -1.81 / -0.77
N / 1.65 / -2.4 / -1.99
H / 1.88 / -1.84 / -2.81
H / 1.34 / -3.35 / -2.14
N / 0.95 / -2.59 / 0.26
C / 0.81 / -2.04 / 1.51
H / 0.43 / -2.72 / 2.29
N / 1.08 / -0.76 / 1.88
C / 1.54 / 0.02 / 0.85
H / 1.89 / 1.98 / 1.66
N / -1.49 / 2.36 / -0.3
C / -1.71 / 1.91 / 1.01
H / -1.75 / 2.68 / 1.78
C / -1.86 / 0.58 / 1.28
C / -2.1 / 0.07 / 2.66
H / -2.11 / 0.86 / 3.42
H / -3.06 / -0.47 / 2.72
H / -1.32 / -0.66 / 2.94
C / -1.81 / -0.42 / 0.21
O / -1.94 / -1.63 / 0.32
N / -1.56 / 0.1 / -1.1
H / -1.54 / -0.59 / -1.91
C / -1.41 / 1.46 / -1.41
O / -1.23 / 1.89 / -2.54
H / -1.38 / 3.36 / -0.49
Table S3c. AU(WC) in 400 waters
X / Y / ZN / -1.04732 / -2.26099 / 0.91689
C / -2.06639 / -1.34607 / 0.99724
H / -3.09012 / -1.62085 / 0.79992
N / -1.65877 / -0.12997 / 1.33346
C / -0.29504 / -0.28243 / 1.47812
C / 0.71893 / 0.64180 / 1.81206
N / 0.46518 / 1.92813 / 2.11300
H / -0.46733 / 2.27377 / 1.96598
H / 1.23734 / 2.57690 / 2.24174
N / 1.98466 / 0.18076 / 1.86323
C / 2.23931 / -1.12248 / 1.59365
H / 3.28501 / -1.39951 / 1.65712
N / 1.37072 / -2.08106 / 1.26650
C / 0.11713 / -1.59330 / 1.22252
H / -1.11943 / -3.23794 / 0.67983
N / -0.97362 / 2.06099 / -1.76614
C / -1.88682 / 1.08735 / -2.08762
H / -2.89470 / 1.43299 / -2.26936
C / -1.52947 / -0.21479 / -2.16671
C / -0.15010 / -0.59503 / -1.90683
O / 0.27457 / -1.75842 / -1.95731
N / 0.69213 / 0.46330 / -1.58766
H / 1.69185 / 0.23486 / -1.39200
C / 0.36832 / 1.80160 / -1.50067
O / 1.16597 / 2.69065 / -1.21942
H / -1.24000 / 3.03151 / -1.70992
H / -2.24055 / -0.98393 / -2.41869
Table S3d. GC(WC) in 400 waters
X / Y / ZN / 0.80 / 1.91 / -1.20
C / -0.33 / 2.17 / -1.93
H / -0.65 / 3.18 / -2.15
N / -0.96 / 1.08 / -2.31
C / -0.19 / 0.06 / -1.80
C / -0.36 / -1.36 / -1.87
O / -1.25 / -2.00 / -2.42
N / 0.68 / -2.02 / -1.20
H / 0.61 / -3.05 / -1.18
C / 1.73 / -1.43 / -0.55
N / 2.65 / -2.26 / -0.02
H / 2.42 / -3.24 / 0.15
H / 3.31 / -1.82 / 0.60
N / 1.89 / -0.12 / -0.47
C / 0.91 / 0.55 / -1.10
H / 1.45 / 2.57 / -0.80
N / 0.37 / -0.34 / 2.53
C / 0.83 / 0.93 / 2.50
H / 1.79 / 1.11 / 2.95
C / 0.08 / 1.90 / 1.93
H / 0.43 / 2.93 / 1.90
C / -1.18 / 1.52 / 1.37
N / -1.96 / 2.42 / 0.79
H / -1.65 / 3.37 / 0.72
H / -2.85 / 2.14 / 0.34
N / -1.61 / 0.26 / 1.42
C / -0.86 / -0.72 / 1.99
O / -1.20 / -1.90 / 2.06
H / 0.91 / -1.09 / 2.95
Table S3e. AT(WC) in 800 waters
X / Y / ZN / -0.27610 / 2.42992 / 1.15827
C / 0.47365 / 1.74433 / 2.07235
H / 1.28673 / 2.21247 / 2.60503
N / 0.09899 / 0.48622 / 2.22163
C / -0.95463 / 0.36275 / 1.34875
C / -1.78656 / -0.72847 / 1.03523
N / -1.65454 / -1.92757 / 1.61123
H / -0.91663 / -2.05547 / 2.28225
H / -2.26501 / -2.69923 / 1.34423
N / -2.74624 / -0.52692 / 0.11891
C / -2.88182 / 0.68436 / -0.45864
H / -3.68397 / 0.75112 / -1.18593
N / -2.16228 / 1.77924 / -0.24390
C / -1.21256 / 1.55339 / 0.67200
H / -0.17402 / 3.39439 / 0.88189
N / 0.66121 / 0.53244 / -1.98742
C / 0.20621 / -0.75900 / -2.00015
H / -0.63364 / -0.95260 / -2.65601
C / 0.76703 / -1.72758 / -1.24545
C / 0.30449 / -3.14473 / -1.22863
H / -0.53988 / -3.28979 / -1.90225
H / 1.11128 / -3.81570 / -1.52614
H / 0.00609 / -3.43945 / -0.22182
C / 1.89148 / -1.36052 / -0.39822
O / 2.47340 / -2.16781 / 0.32718
N / 2.27938 / -0.03827 / -0.45036
H / 3.09076 / 0.24974 / 0.15167
C / 1.72335 / 0.96244 / -1.21223
O / 2.11295 / 2.11407 / -1.21549
H / 0.23101 / 1.24392 / -2.55807
Table S3f. AT(HS) in 800 waters
X / Y / ZN / 0.23358 / 2.75877 / 1.37439
C / 1.25059 / 1.85498 / 1.80106
H / 1.62398 / 1.83487 / 2.82024
N / 1.66446 / 1.06518 / 0.80078
C / 0.91940 / 1.42943 / -0.32876
C / 0.88616 / 0.96386 / -1.68264
N / 1.62406 / -0.08957 / -2.13593
H / 2.36893 / -0.49606 / -1.56059
H / 1.62375 / -0.32186 / -3.11938
N / 0.02023 / 1.58631 / -2.56681
C / -0.78673 / 2.59440 / -2.11494
H / -1.45871 / 3.04478 / -2.86679
N / -0.85248 / 3.10294 / -0.85353
C / 0.01721 / 2.49738 / 0.01750
H / -0.24414 / 3.45237 / 1.92433
N / -1.14193 / -0.97843 / -0.69654
C / -0.40077 / -2.14371 / -0.94116
H / -0.24633 / -2.40290 / -1.99559
C / 0.09177 / -2.89712 / 0.07726
C / 0.88346 / -4.13728 / -0.14397
H / 1.00494 / -4.38852 / -1.20402
H / 1.89077 / -4.04449 / 0.29536
H / 0.40894 / -5.00083 / 0.35146
C / -0.13791 / -2.50685 / 1.47927
O / 0.25851 / -3.08749 / 2.47658
N / -0.91732 / -1.32718 / 1.66509
H / -1.08192 / -0.99402 / 2.66502
C / -1.42228 / -0.52105 / 0.62893
O / -2.06387 / 0.49630 / 0.80445
H / -1.49950 / -0.42115 / -1.47449
Table S3g. AU(WC) in 800 waters
X / Y / ZN / -2.20143 / 0.56751 / -0.87588
C / -1.33780 / 1.47433 / -1.43611
H / -1.38929 / 1.73329 / -2.48146
N / -0.46531 / 1.97554 / -0.57260
C / -0.79706 / 1.34942 / 0.61139
C / -0.23785 / 1.43855 / 1.90490
N / 0.77597 / 2.26944 / 2.20723
H / 1.23743 / 2.74752 / 1.45282
H / 1.21217 / 2.21875 / 3.12423
N / -0.78769 / 0.67609 / 2.87113
C / -1.83110 / -0.13678 / 2.57708
H / -2.20401 / -0.71232 / 3.41611
N / -2.43755 / -0.30601 / 1.40068
C / -1.86876 / 0.46571 / 0.45608
H / -2.94215 / 0.06266 / -1.33663
N / 0.05236 / -1.84853 / -1.70977
C / 0.78325 / -1.34837 / -2.75899
H / 0.35550 / -1.49774 / -3.74033
C / 1.96027 / -0.71303 / -2.55775
C / 2.46497 / -0.55428 / -1.20319
O / 3.52862 / 0.01403 / -0.91675
N / 1.65274 / -1.09762 / -0.21508
H / 1.97817 / -1.00726 / 0.77277
C / 0.44696 / -1.74793 / -0.37832
O / -0.22670 / -2.20002 / 0.54230
H / -0.82599 / -2.31959 / -1.86020
H / 2.53884 / -0.31786 / -3.37617
Table S3h. GC(WC) in 800 waters
X / Y / ZN / 1.73 / -2.23 / -0.16
C / 1.45 / -2.03 / -1.49
H / 1.44 / -2.85 / -2.19
N / 1.20 / -0.78 / -1.78
C / 1.33 / -0.12 / -0.58
C / 1.18 / 1.26 / -0.25
O / 0.90 / 2.20 / -0.99
N / 1.40 / 1.47 / 1.11
H / 1.35 / 2.46 / 1.42
C / 1.72 / 0.51 / 2.04
N / 1.83 / 0.94 / 3.32
H / 1.97 / 1.93 / 3.53
H / 2.23 / 0.27 / 3.95
N / 1.87 / -0.76 / 1.76
C / 1.66 / -1.01 / 0.45
H / 1.95 / -3.10 / 0.31
N / -2.40 / 1.48 / -0.76
C / -2.67 / 0.79 / -1.89
H / -3.07 / 1.35 / -2.73
C / -2.43 / -0.54 / -1.95
H / -2.63 / -1.11 / -2.84
C / -1.89 / -1.15 / -0.77
N / -1.62 / -2.46 / -0.75
H / -1.77 / -3.00 / -1.58
H / -1.19 / -2.89 / 0.08
N / -1.65 / -0.45 / 0.34
C / -1.88 / 0.88 / 0.39
O / -1.67 / 1.59 / 1.37
H / -2.57 / 2.47 / -0.70