Supporting Information
Figure S1: The C2'...O5' and C1'...C1' distances depend on the method of calculation. The
C2'...O5' and C1'...C1' distances become longer in the following order: MP2/6-31+G(d) (blue) ~
TPSS-D/6-311++G(3df,3pd) (green) < B3LYP/6-31+G(d) (magenta) < parmbsc0 (red). Note that
substantial part of the variability originates in the sugar rings which are less tightly constrained
compared to the rest of the structure and can, for example, respond to formation of weak
intrasystem molecular interactions.
Table S1:
Table of potential CH...O interactions for a/b/q structure types and SPSOM, T3PS,
MOSPM, and SPM model systems. a/b/q structure types represent canonical g-/g+, noncanonical
g+/t, and G-DNA g+/t loop conformations, respectively. Listed C...O distances and CH...O
angles were calculated using the first representative of the respective conformational domain, i.e.
a1, b1 and q1. Symbol "+" in the AIM column denotes a given contact has been confirmed by
AIM analysis. Note that while the AIM analysis detects some contacts with large interatomic
separation, it misses some other contacts which are very short. The capability of the electron
topology analyses thus should not be overrated. See below Table S10 for further details. All
distances are given in Å.
Model
system
Structure
type
a
SPSOM
b
q
a
T3PS
MOSPM
SPM
Interaction
C2'H...O5'
C2'H(n-1)...OP
C2'H(n-1)...O5'(n-1)
C2'H(n-1)...O5'
C2'H(n-1)...O5'(n-1)
C2'H(n-1)...O5'(n-1)
C5'H(n-1)...O4'
C2'H...O5'
C1'H...O5'a
C2'H(n-1)...OP
C2'H(n-1)...O5'
C...O distance
[Å]
3.0
3.2
3.2
3.4
3.1
3.2
3.5
2.9
3.0
3.2
3.4
CH...O angle
[º]
110.7
111.4
107.8
122.8
109.6
109.4
133.5
99.6
92.9
112.8
120.4
AIM
+
+
+
+
+
+
+
b
q
a
b
q
C2'H...O5'
3.0
111.3
+
a
C2'H...O5'
C1'H...O5'a
2.9
2.9
96.1
97.8
+
+
b
q
a: Formation enabled by C4'-endo conformation of the 3'-sugar observed in the following MP2/631+G(d) optimized structures: a1, a7, a8, and a10 T3PS structures and a1, a2, a4, a5, a7, a8, a9,
a10, and a11 SPM structures. C4'-endo pucker and therefore C1'H...O5' interaction has not been
detected using SPSOM and MOSPM model systems.
Table S2:
Table of C1’...C1’ distances in the SPSOM model system. The optimization has
been carried out to default tolerances. The charges used in force field calculations were fitted on
the electrostatic potential of the most stable conformer a2. All distances are given in Å.
MP2/6-31+G(d)
a1
a2
a3
a4
a5
a6
a7
a8
a9
a10
a11
b1
b2
b3
b4
b5
b6
b7
b8
q1
q2
q3
4.45
4.44
4.81
4.24
4.96
4.60
4.51
5.04
4.57
4.60
4.62
4.96
5.48
5.16
5.49
4.53
5.04
4.80
5.27
6.69
6.91
7.34
C1‘...C1‘ distance [Å]
TPSS-D/6B3LYP/6-31+G(d)
parmbsc0 parm99
311++G(3df,3pd)
4.72
4.45
4.88
4.88
4.75
4.41
4.92
4.92
5.04
4.85
5.26
5.26
4.51
4.22
4.63
4.63
5.19
5.00
5.38
5.38
4.85
4.63
5.01
5.01
4.82
4.54
5.01
5.01
5.28
5.08
5.47
5.47
4.85
4.58
5.02
5.02
4.88
4.69
5.10
5.10
4.87
4.62
5.00
5.00
5.29
4.93
5.65
5.40
5.72
5.47
6.09
5.85
5.44
5.16
5.80
5.50
5.75
5.43
6.16
5.88
4.87
4.53
5.12
4.90
5.37
5.07
5.73
5.52
5.15
4.79
5.44
5.18
5.54
5.25
5.92
5.63
7.12
6.97
7.00
7.00
7.18
7.07
7.10
7.10
7.56
7.48
7.50
7.60
Table S3:
Table of 3’-sugar pucker phase angles in the SPSOM model system. The
optimization has been carried out to default tolerances. The pseudorotation phase angle has been
calculated using the standard Altona scheme [Altona C.; Sundaralingam M. J. Am. Chem. Soc.
1972, 94, 8205-8212]. The force field charges have been fitted on the electrostatic potential of the
most stable conformer a2.
MP2/6-31+G(d)
a1
a2
a3
a4
a5
a6
a7
a8
a9
a10
a11
b1
b2
b3
b4
b5
b6
b7
b8
q1
q2
q3
159
159
158
158
158
159
166
160
159
159
158
109
108
115
117
108
106
111
114
137
126
116
3‘-sugar pucker phase angle [°°]
TPSS-D/6B3LYP/6-31+G(d)
parmbsc0 parm99
311++G(3df,3pd)
157
168
143
143
155
167
142
142
157
162
145
145
156
169
143
143
158
163
143
143
157
164
148
148
159
173
140
140
159
167
141
141
158
166
143
143
158
164
141
141
156
166
143
143
108
115
95
123
108
111
96
124
107
119
100
126
112
119
100
126
103
111
90
121
101
107
96
123
105
117
100
127
108
119
98
125
122
123
117
117
118
118
116
116
113
112
114
113
Figure S2: The largest difference observed between force field parmbsc0 (red) and MP2/631+G(d) (green) optimized geometry (q1 conformer, RMSD ~ 0.36 Å). Hydrogen atoms have
been removed for the sake of transparency.
Table S4:
List of the SPSOM system conformers according to their CBS(T), i.e. RIMP2/CBS + ∆CCSD(T), relative energies related to system a1. Energies were calculated using
the MP2/6-31+G(d) optimized geometries. All energies are given in kcal.mol-1.
Relative energies with respect to a1 [kcal.mol-1]
MP2/6-31+G(d)
CCSD(T)/6-31+G(d)
RI-MP2/CBSa
CBS(T)b
-0.85
-0.84
a2
-0.82
-0.40
-0.41
-0.34
a4
-0.09
-0.04
-0.10
a9
0.00
0.00
0.00
a1
-0.15
-0.17
0.00
a11
0.18
0.19
0.12
a5
0.26
0.24
0.18
a7
0.69
0.60
0.72
a8
1.17
1.14
1.18
a6
2.50
2.34
1.91
q3
2.21
1.95
2.34
q1
2.50
2.37
2.01
q2
2.40
2.35
2.26
a10
2.71
2.64
2.67
a3
8.60
8.34
7.32
b8
8.65
8.45
7.38
b4
9.07
8.77
7.83
b1
9.41
9.11
7.98
b7
9.49
9.17
8.09
b3
9.56
9.19
8.28
b5
9.72
9.48
8.42
b2
9.71
9.38
8.53
b6
-0.76
-0.34
-0.03
0.00
0.02
0.14
0.17
0.66
1.16
1.81
1.87
1.94
2.19
2.61
7.10
7.23
7.58
7.74
7.82
7.93
8.25
8.25
a: Estimated CBS energies using the extrapolation scheme suggested by Halkier and coworkers52, 53 via aug-cc-pVDZ and aug-cc-pVTZ basis sets (Eq. 1 and Eq. 2). b: CCSD(T)/631+G(d) energies extrapolated to CBS at the MP2 level (Eq. 3)
Table S5:
List of the SPSOM system conformers ordered according to their CBS(T), i.e. RIMP2/CBS + ∆CCSD(T), relative energies related to system a1. Energies were calculated using
the MP2/6-31+G(d) optimized geometries. All energies are given in kcal.mol-1.
PBE-D/
TZVPP
a2
a4
a9
a1
a11
a5
a7
a8
a6
q3
q1
q2
a10
a3
b8
b4
b1
b7
b3
b5
b2
b6
-0.56
-0.18
0.13
0.00
0.15
0.04
0.17
0.63
0.95
1.49
1.84
2.10
1.51
2.08
7.12
6.98
7.52
7.42
7.68
7.90
7.88
8.17
Relative energies with respect to a1 [kcal.mol-1]
B3LYP/
mPW2-PLYP/
TPSS-D/
CBS(T)a
b
6-31+G(d)
TZVPP
LP
-0.99
-0.85
-0.81
-0.07
-0.18
-0.32
0.07
0.00
0.17
0.00
0.00
0.00
-0.49
-0.15
-0.11
-0.32
-0.09
0.07
0.00
0.01
0.23
-0.43
0.25
0.67
1.03
1.19
0.87
2.03
2.29
1.81
1.80
1.98
1.98
2.36
2.37
2.30
2.58
2.27
1.86
2.30
2.53
2.19
5.40
6.23
6.77
5.35
6.27
6.91
6.00
6.78
7.15
6.08
6.92
7.11
5.73
6.76
7.10
6.72
7.29
7.45
6.25
7.29
7.80
6.46
7.45
7.70
-0.76
-0.34
-0.03
0.00
0.02
0.14
0.17
0.66
1.16
1.81
1.87
1.94
2.19
2.61
7.10
7.23
7.58
7.74
7.82
7.93
8.25
8.25
a: CCSD(T)/6-31+G(d) energies extrapolated to CBS (Eq. 3); b: LP is short for 6-311++G(3df,
3pd)
Table S6:
List of the SPSOM system conformers ordered according to their CBS(T), i.e. RIMP2/CBS + ∆CCSD(T), relative energies related to system a1. Energies were calculated using
the MP2/6-31+G(d) optimized geometries. All energies are given in kcal.mol-1.
M06-L/
6-31+G(d)
a2
-0.79
-0.17
a4
0.21
a9
0.00
a1
0.18
a11
0.28
a5
0.23
a7
0.87
a8
1.15
a6
2.72
q3
2.28
q1
2.68
q2
2.31
a10
2.40
a3
8.21
b8
8.24
b4
8.64
b1
8.75
b7
8.88
b3
9.15
b5
9.46
b2
9.33
b6
Relative energie with respect to a1 [kcal.mol-1]
M06/
M06-HF/
M06-2X/
CBS(T)a
6-31+G(d)
6-31+G(d)
6-31+G(d)
-1.08
-1.16
-0.79
-0.76
-0.68
-0.42
-0.25
-0.34
-0.17
-0.21
-0.01
-0.03
0.00
0.00
0.00
0.00
-0.30
-0.12
0.24
0.02
0.15
0.13
0.14
0.14
0.06
0.14
0.16
0.17
0.51
0.62
0.95
0.66
1.10
1.23
1.27
1.16
1.98
2.95
2.77
1.81
1.24
2.24
2.44
1.87
1.58
2.53
2.63
1.94
2.24
2.45
2.19
2.19
2.56
2.83
2.60
2.61
7.34
7.97
8.01
7.10
7.55
7.92
8.02
7.23
7.86
8.45
8.62
7.58
8.24
8.95
8.86
7.74
7.99
8.81
8.84
7.82
8.37
8.98
9.15
7.93
8.85
8.97
9.15
8.25
8.61
9.01
9.28
8.25
a: CCSD(T)/6-31+G(d) energies extrapolated to CBS (Eq. 3)
Table S7:
Relative energies of the SPSOM system conformers related to a1. Geometries
were optimized at MP2/6-31+G(d) level of theory. All energies are given in kcal.mol-1.
Relative energies with respect to a1 [kcal.mol-1]
M08-HX/6-31+G(d)
M08-SO/6-31+G(d)
CBS(T)a
0.00
0.00
a1
-0.48
-0.67
a2
2.52
2.46
a3
-0.17
-0.20
a4
0.08
0.04
a5
1.26
1.19
a6
0.22
0.24
a7
1.34
1.26
a8
0.11
-0.01
a9
2.00
2.21
a10
0.45
0.33
a11
9.04
9.19
b1
9.49
9.71
b2
9.37
9.51
b3
8.69
8.39
b4
9.55
9.76
b5
9.66
9.82
b6
9.23
9.35
b7
8.42
8.63
b8
2.94
2.90
q1
2.88
3.03
q2
2.77
3.14
q3
a: CCSD(T)/6-31+G(d) energies extrapolated to CBS (Eq. 3)
0.00
-0.76
2.61
-0.34
0.14
1.16
0.17
0.66
-0.03
2.19
0.02
7.58
8.25
7.82
7.23
7.93
8.25
7.74
7.10
1.87
1.94
1.81
Table S8:
Relative energies of the SPSOM system conformers related to a1. Geometries
were optimized using the respective force field. CBS(T)a energies were calculated using the
MP2/6-31+G(d) optimized geometries. The RESP charges were fitted to the HF/6-31G(d)
electrostatic potential of the a2 conformer. All energies are given in kcal.mol-1.
Parmbsc0
a1
a2
a3
a4
a5
a6
a7
a8
a9
a10
a11
b1
b2
b3
b4
b5
b6
b7
b8
q1
q2
q3
Relative energie with respect to a1 [kcal.mol-1]
Parm99
CBS(T)a
0.00
0.00
-1.03
-0.75
2.60
2.25
-0.25
-0.25
0.19
0.19
1.17
0.73
-0.12
0.16
-0.21
-0.35
0.92
0.96
3.48
3.53
-0.04
-0.04
10.99
8.56
11.66
8.99
10.83
8.56
10.30
8.12
11.44
8.98
11.86
9.00
11.60
9.12
9.91
7.72
3.57
1.98
4.86
2.95
4.43
1.96
a: CCSD(T)/6-31+G(d) energies extrapolated to CBS (Eq. 3)
0.00
-0.76
2.61
-0.34
0.14
1.16
0.17
0.66
-0.03
2.19
0.02
7.58
8.25
7.82
7.23
7.93
8.25
7.74
7.10
1.87
1.94
1.81
Table S9:
The RESP atomic charges fitted on the HF/6-31G(d) electrostatic potential of the
MP2/6-31+G(d) optimized a2 and b8 conformers represented by the SPSOM model system.
Atom label
C1
O1
C2
C3
C4
O2
C5
C6
O3
P1
O4
C7
C8
C9
O5
C10
C11
O6
C12
H1
H2
Charges fitted on the potential of
a2
b8
-0.030168
-0.365556
0.054320
-0.091101
0.072313
-0.447092
0.220562
-0.054069
-0.335354
1.096400
-0.464705
0.065895
0.015655
0.062128
-0.497045
0.288082
-0.051175
-0.245902
-0.147392
0.083344
0.083344
-0.005531
-0.438927
0.315698
-0.132530
0.101859
-0.355515
0.114683
-0.023454
-0.433745
1.130310
-0.405771
0.023236
0.005687
-0.024212
-0.438328
0.122098
-0.043853
-0.212136
-0.200379
0.092967
0.092967
H3
H4
H5
H6
H7
H8
H9
H10
H11
O7
O8
H12
H13
H14
H15
H16
H17
H18
H19
H20
H21
H22
0.083344
0.061335
0.061335
0.029197
0.065893
0.065893
0.012451
0.012451
0.108808
-0.762088
-0.762088
0.087244
0.087244
0.038162
0.052942
0.052942
0.053718
0.053718
0.112481
0.057512
0.057512
0.057512
0.092967
0.080668
0.080668
0.113140
0.084211
0.084211
0.020289
0.020289
0.119394
-0.773118
-0.773118
0.090544
0.090544
0.071909
0.037672
0.037672
0.036835
0.036835
0.000438
0.054275
0.054275
0.054275
Table S10: The list of (3;-1) critical points detected in a1, b1, and q1 conformers of the
SPSOM, T3PS, MOSPM, and SPM model systems. Critical points indicating weak hydrogen
bonds whose density and Laplacian of density are both > 0.01 a.u. and which have been taken
into account in the analysis of energetics are written in bold. The distances of heavy atoms (C...O
distances) are given in Å; charge density along with its Laplacian are given in a.u.
Model
system
System
Contact
C2’H...O5’
a1
C2’H(n-1)...O5’
C1’H(n-1)...O4’
C2’H(n-1)...O5’(n-1)
SPSOMa
b1
C1’H(n-1)...O4’
O3(n-1)...O4’
C2’H(n-1)...O5’(n-1)
q1
C5’H(n-1)...O4’
C4’H(n-1)...O4’
C2’H...O5’
C2’H(n-1)...OP
a1
C2'H(n-1)...C1'H
T3PS
C1'H(n-1)...C5'H
b1
MOSPM
q1
a1
b1
q1
a1
SPM
C1'H(n-1)...O4'
b1
q1
C1'H(n-1)...O4'
O3'(n-1)...O4'
C4'H(n-1)...O4'
C2’H..O5’
O3'(n-1)...O4'
C2’H..O5’
C1’H..O5’
O3'(n-1)...O4'
Distance
[Å]
Angle
[º]
110.7
3.0
3.4
122.8
3.8
139.3
109.6
3.1
150.1
4.2
3.3
3.2
109.4
3.5
133.5
119.8
3.7
2.9
99.6
3.2
112.8
3.8
141.4
4.1
4.0
4.0
152.9
3.3
3.7
129.3
3.0
111.3
3.3
no contact found
2.9
96.1
97.8
2.9
3.3
no contact found
Density
[a.u.]
Laplacian
[a.u.]
0.013
0.008
0.005
0.009
0.002
0.005
0.009
0.006
0.004
0.013
0.010
0.005
0.005
0.005
0.003
0.005
0.004
0.013
0.004
0.012
0.008
0.004
0.008
0.002
0.005
0.008
0.006
0.004
0.013
0.010
0.004
0.005
0.005
0.003
0.005
0.004
0.012
0.005
0.013
0.012
0.004
0.013
0.012
0.005
Table S11: RI-MP2/CBS//MP2/6-31+G(d) relative energies of conformers represented by four
model systems. All energies are given in kcal.mol-1.
System/Model
a1
a2
a3
a4
a5
a6
a7
a8
a9
a10
a11
b1
b2
b3
b4
b5
b6
b7
b8
q1
q2
q3
T3PS
0.00
-0.37
3.07
0.11
0.60
1.71
-0.05
0.12
0.11
1.80
0.35
7.94
8.63
7.80
7.65
8.12
8.47
7.61
7.85
4.26
3.91
3.88
MOSPM
0.00
-0.57
1.77
0.28
-0.23
1.10
0.20
0.07
-0.15
-0.24
0.28
7.83
8.77
7.42
7.42
8.28
8.50
7.66
7.58
2.44
2.21
1.87
SPM
0.00
-0.60
2.49
0.17
-0.15
1.75
0.09
0.05
-0.16
-0.18
0.17
6.86
7.66
6.54
6.49
7.34
7.36
6.67
6.68
3.09
2.67
2.37
SPSOM
0.00
-0.82
2.67
-0.34
0.12
1.18
0.18
0.72
-0.10
2.26
0.00
7.83
8.42
8.09
7.38
8.28
8.53
7.98
7.32
1.95
2.01
1.91
Optimizations without constraints
In order to illustrate the necessity of backbone constrains we have fully relaxed the first
representative out of each conformational domain, i.e. a1, b1, and q1, using the MP2/6-31+G(d)
and B3LYP/6-31+G(d) methods. The MP2/6-31+G(d) optimized structures with the backbone
torsions set to the Table values (see Tables 1 and 2) served as the initial geometries for both the
B3LYP and MP2 unconstrained optimizations. The shift of the backbone torsion angles and the
relative energies (energy improvements) due to release of constraints can be seen in the following
table:
Table S12: Energies and backbone torsion angles obtained from full optimizations (i.e.
without constraints) of selected SPSOM model system conformers.
Structure
Reoptimized using
a1
-
a1
B3LYP/6-31+G(d)
a1
MP2/6-31+G(d)
b1
-
b1
B3LYP/6-31+G(d)
b1
MP2/6-31+G(d)
q1
-
q1
B3LYP/6-31+G(d)
q1
MP2/6-31+G(d)
δ
[∆]
136
133
[-3]
138
[2]
ε
[∆]
180
225
[45]
207
[27]
ζ
[∆]
260
283
[23]
284
[24]
α+1
[∆]
300
277
[-23]
287
[-13]
β+1
[∆]
180
247
[67]
181
[1]
γ+1
[∆]
45
52
[7]
45
[0]
Energy
[kcal.mol-1]
0.0
145
125
[-20]
132
[-13]
250
274
[24]
287
[37]
190
171
[-19]
244
[54]
65
76
[11]
66
[1]
225
165
[-60]
174
[-51]
195
189
[-6]
187
[-8]
0.0
143
132
[-11]
113
[-30]
230
285
[55]
274
[44]
73
95
[22]
76
[3]
77
77
[0]
73
[-4]
189
92
[-97]
183
[-6]
176
196
[20]
183
[7]
-3.2
-2.0
-3.9
-3.3
0.0
-3.4
-2.6
The energy entries in the last column have been calculated as the difference between the
energies of fully relaxed (black) and constrained (red) structures using the same level of theory,
i.e. MP2 or B3LYP. That means the energy values were obtained as follows:
• E[B3LYP/6-31+G(d) // B3LYP/6-31+G(d); fully optimized] - E[B3LYP/6-31+G(d) //
B3LYP/6-31+G(d); optimized with constraints] for the B3LYP row
• E[MP2/6-31+G(d) // MP2/6-31+G(d); fully optimized] - E[MP2/6-31+G(d) // MP2/631+G(d); optimized with constraints] for the MP2 row
where X // Y denotes energy calculated at the "X" level of theory using structure optimized at
"Y" level of theory. The [∆] values represent the differences between the resulting and the initial
torsion angles with the largest deviation in given row being written in bold. Even though the
deflections of torsion angles from their initial values are, in majority of cases, in the same
direction for B3LYP and MP2, they magnitudes differ. As the resulting B3LYP and MP2
geometries vary, a question one can raise is which one is more suitable? Note that this non-trivial
problem is bypassed when constraints on backbone torsions are imposed as the B3LYP and MP2
partially optimized geometries differ rather marginally (see Results section). The Table gives a
clear evidence that complete relaxation of backbone torsions results in conformations different
from those experimentally observed and underlines the need of constraints. It should be noted, as
explained in our earlier paper12 that partially constrained structures are not sufficient. Upon
constraining just the α and γ angles, many of the remaining angles deviated to geometries not
consistent with the DNA backbone families. Further, we have shown that the PES of DNA
backbone is like onion, since for a given combination of frozen α and γ angles multiple local
minima of the remaining angles exist.
Coordinates of the parent structures [Å]
These structures were generated in the following way: Parent structures named spsom_a and
spsom_b represent B3LYP/6-31+G(d) optimized g-/g+ and g+/t SPSOM model structures,
respectively. These structures were taken from our earlier paper (Supporting information of ref.
12, g-/g+ (page S13) and g+/t (page S15) structures). Structures called spsom_qx (x=1,2,3) have
been prepared from the crystal structure of the human telomeric quadruplex (pdb code: 1KF1,
resolved at the 2.10 Å resolution) by extracting the corresponding SPSOM segments from the
three independent loop structures, the g+/t loop nucleotide. The remaining parent structures
named model_type, where model = T3PS, MOSPM, SPM, SPSOM_NCH2 and type = a, b, q1,
q2, q3 have been derived from the corresponding MP2/6-31+G(d) optimized a1/b1/qx (x=1,2,3)
SPSOM structures (see MP2/6-31+G(d) optimized SPSOM coordinates in the following entry of
the Supporting information) by their subsequent chemical modification. The individual T3PS,
MOSPM, SPM and SPSOM_NCH2 optimized geometries used in energy calculations are not
included in the Supporting information, but can be obtained straightforwardly by setting up the
dihedral constraints in the parent structures and optimizing the structures, as explained in the
Method section. The geometries can alternatively by obtained from the authors.
spsom_a
43
C 5.47995376
O 5.00995376
C 3.75495376
C 3.95295376
C 4.23395376
O 3.44195376
C 3.12795376
C 1.61495376
O 0.96095376
P 0.13495376
O -1.17204624
C -2.30804624
-1.46363584
-0.17663584
-0.20563584
-0.39663584
1.03136416
1.87736416
1.19736416
1.17536416
0.31636416
-1.03263584
-0.30563584
0.08536416
-1.20326012
-0.85626012
-0.14626012
1.36573988
1.83973988
1.00273988
-0.23226012
-0.45026012
0.47573988
-0.09026012
-0.85226012
-0.08126012
C -2.32904624
C -3.00304624
O -4.01204624
C -3.57404624
C -4.72304624
O -5.03704624
C -6.04504624
H -6.99004624
H -5.74504624
H -6.21304624
H -5.61104624
H -4.42904624
H -3.29004624
H -3.50604624
H -2.28404624
H -2.95304624
H -1.32104624
H -2.33504624
O -0.34404624
O 0.94595376
H 1.22895376
H 1.41695376
H 3.59295376
H 3.93595376
H 5.29995376
H 4.76295376
H 3.01895376
H 3.09795376
H 4.74195376
H 6.39795376
H 5.71495376
1.60336416
2.13236416
1.16236416
-0.13063584
-0.83363584
-0.18763584
-0.85063584
-0.89763584
-1.87863584
-0.28163584
-0.83763584
-1.87963584
-0.74363584
3.09736416
2.20736416
1.81936416
1.99236416
-0.49363584
-1.75563584
-1.65063584
2.19536416
0.86236416
1.75236416
1.21536416
1.28636416
-1.09763584
-0.76863584
-0.96063584
-2.00663584
-1.32263584
-2.07563584
0.17173988
-1.09326012
-1.40626012
-0.94926012
-0.24326012
0.98273988
1.70773988
1.13773988
1.97273988
2.62673988
-0.89826012
-0.05126012
-1.81526012
-0.96926012
-1.92426012
1.04673988
0.34073988
0.84473988
1.13773988
-1.19926012
-0.30826012
-1.48326012
-1.05926012
2.87873988
1.72673988
1.59973988
1.79973988
-0.59126012
-1.81326012
-1.78426012
-0.31726012
spsom_b
43
C 0.436863 -0.155479 -6.127815
O -0.375722 0.046397 -4.991048
C 0.344053 0.471012 -3.829327
C 0.607284 1.993641 -3.806840
C -0.533889 2.502684 -2.918724
O -0.679849 1.496609 -1.928883
C -0.549933 0.222247 -2.584400
C 0.050641 -0.802228 -1.635257
O -0.799021 -0.990841 -0.523702
P -0.362507 -2.181025 0.588195
O 0.902230 -1.393519 1.371255
C 0.612236 -0.532938 2.471964
C 1.889775 -0.349029 3.303429
C 2.545183 0.860624 2.636175
O 1.460064 1.722964 2.289226
C 0.293873 0.915332 2.004612
C -0.929851 1.530791 2.660111
O -0.844566 1.445547 4.081205
C -2.030959 1.851179 4.719896
H -2.274086 2.904992 4.494466
H -2.887397 1.224189 4.420919
H -1.872476 1.747888 5.798517
H -1.022328 2.588467 2.360447
H -1.815978 0.983808 2.302626
H 0.114918 0.909115 0.923665
H 3.219405 1.426475 3.290249
H 3.097776 0.558529 1.731738
H 1.622107 -0.104424 4.338239
H 2.504767 -1.253920 3.285741
H -0.211905 -0.955756 3.051219
O 0.272045 -3.316720 -0.164632
O -1.524685 -2.287589 1.535765
H 0.193129 -1.749567 -2.174748
H 1.042883 -0.448232 -1.309081
H -1.540001 -0.111487 -2.925442
H -0.320930 3.447075 -2.407953
H -1.464204 2.616609 -3.502680
H 0.614709 2.427565 -4.813084
H 1.571924 2.204501 -3.329432
H 1.278426 -0.105949 -3.768117
H 1.216422 -0.909496 -5.932612
H -0.217287 -0.516996 -6.926915
H 0.925593 0.774082 -6.463393
spsom_q1
43
O 14.9587
C 15.3687
C 15.1817
O 16.3717
C 14.0257
O 13.4017
C 14.6987
C 16.0767
2.3762 -7.2122
3.3282 -8.2052
2.6932 -9.5642
1.9502 -9.9082
1.6982 -9.6522
1.8222 -10.9352
0.3522 -9.4802
0.5652 -10.0462
P 11.8007 1.9752 -11.0572
O 11.1497 1.0712 -10.0572
O 11.4097 1.8602 -12.4872
O 11.4757 3.4582 -10.5742
C 11.6937 4.6092 -11.3772
C 11.4947 5.8602 -10.5562
O 12.3557 5.8412 -9.3952
C 11.7857 7.1702 -11.2802
O 10.6287 8.0162 -11.2372
C 12.9377 7.7992 -10.5322
C 12.8367 7.1632 -9.1572
C 9.9134 8.2484 -12.5350
C 14.9298 1.8695 -5.8710
H 14.8083 4.1535 -8.1361
H 16.3307 3.5658 -8.0710
H 14.9865 3.4556 -10.1811
H 13.3070 1.8398 -8.9715
H 14.7458 0.0984 -8.5141
H 14.2107 -0.3575 -9.9883
H 16.0958 0.3043 -11.0114
H 16.7443 0.0196 -9.5397
H 12.6283 4.5922 -11.7325
H 11.0466 4.6077 -12.1396
H 10.5213 5.8419 -10.3277
H 12.0123 7.0284 -12.2438
H 13.8113 7.5798 -10.9667
H 12.8320 8.7921 -10.4779
H 12.1964 7.6715 -8.5813
H 13.7337 7.1364 -8.7159
H 9.1291 8.8493 -12.3810
H 9.5958 7.3741 -12.9022
H 10.5377 8.6768 -13.1882
H 14.3763 1.0373 -5.8404
H 14.5317 2.5565 -5.2631
H 15.8613 1.6608 -5.5729
spsom_q2
43
C 23.4558 -7.6550 1.6535
O 22.2897 -6.7436 1.4092
C 22.4537 -5.3306 1.4562
C 21.1167 -4.6746 1.2092
O 21.1187 -4.0696 -0.1038
C 19.9217 -5.6346 1.2122
O 18.7617 -4.9066 1.6322
C 19.8087 -6.0286 -0.2498
C 20.2537 -4.7796 -0.9808
P 17.7087 -5.5206 2.6822
O 17.2637 -6.8636 2.2162
O 16.6947 -4.4866 3.0132
O 18.5807 -5.7686 4.0002
C 18.9047 -4.6796 4.8632
C 19.9287 -5.1226 5.8782
O 21.1537 -5.5266 5.2202
C 20.3217 -4.0666 6.9062
O 19.9517 -4.4896 8.2222
C 21.8177 -3.9086 6.7702
C 22.2467 -5.1756 6.0582
C 18.9548 -3.6765 8.9936
H 23.1567 -8.6064 1.5811
H 23.8223 -7.4901 2.5692
H 24.1669 -7.4770 0.9733
H 22.7979 -5.0625 2.3560
H 23.1031 -5.0446 0.7516
H 21.0080 -4.0243 1.9610
H 20.0162 -6.4243 1.8184
H 20.4090 -6.8002 -0.4604
H 18.8661 -6.2650 -0.4854
H 19.4606 -4.2159 -1.2112
H 20.7417 -5.0273 -1.8178
H 19.2779 -3.9262 4.3218
H 18.0787 -4.3735 5.3364
H 19.4775 -5.8738 6.3599
H 19.8544 -3.1960 6.7528
H 22.0433 -3.1000 6.2268
H 22.2524 -3.8392 7.6681
H 22.4285 -5.9037 6.7191
H 23.0672 -5.0087 5.5113
H 18.8014 -4.0971 9.8877
H 18.0917 -3.6411 8.4898
H 19.3059 -2.7484 9.1181
spsom_q3
43
O 20.5460 -3.8760 -19.0220
C 21.8100 -4.2540 -19.5690
C 22.1250 -5.6640 -19.1310
O 22.6160 -5.6640 -17.7730
C 20.9090 -6.6010 -19.1310
O 21.3780 -7.9090 -19.4620
C 20.4470 -6.5510 -17.6840
C 21.7610 -6.4370 -16.9300
P 20.5370 -8.8720 -20.4410
O 19.1350 -8.9280 -19.9530
O 21.3310 -10.1200 -20.6300
O 20.5330 -8.1070 -21.8420
C 21.7510 -7.8610 -22.5480
C 21.4740 -7.0470 -23.7850
O 21.1870 -5.6740 -23.4430
C 22.6000 -7.0040 -24.8170
O 22.0390 -7.1180 -26.1310
C 23.2120 -5.6300 -24.6260
C 22.0100 -4.8020 -24.2080
C 22.5105 -8.2044 -27.0516
C 19.4393 -3.0006 -19.5309
H 21.7703 -4.2129 -20.5674
H 22.5195 -3.6323 -19.2372
H 22.7979 -5.9935 -19.7933
H 20.1816 -6.3583 -19.7728
H 19.8635 -5.7562 -17.5173
H 19.9557 -7.3846 -17.4316
H 22.1528 -7.3432 -16.7711
H 21.6227 -5.9748 -16.0541
H 22.3814 -7.3592 -21.9557
H 22.1631 -8.7333 -22.8111
H 20.6955 -7.5201 -24.1975
H 23.2682 -7.7403 -24.7106
H 23.9116 -5.6405 -23.9115
H 23.6096 -5.2883 -25.4775
H 21.5160 -4.4741 -25.0132
H 22.3003 -4.0218 -23.6539
H 22.0204 -8.1413 -27.9209
H 22.3340 -9.0958 -26.6339
H 23.4917 -8.1014 -27.2144
H 18.6994 -2.9733 -18.8588
H 19.0921 -3.3689 -20.3933
H 19.7876 -2.0752 -19.6802
T3PS_a
32
H -4.7455 -0.4100 -0.2433
C -3.7497 -0.1060 0.0792
C -3.2820 -0.8819 1.3085
C -2.7960 -2.1839 0.6852
O -2.2028 -1.8056 -0.5665
C -2.7609 -0.5430 -1.0020
C -1.6428 0.4595 -1.1990
O -1.1838 0.8450 0.0932
P 0.0715 1.9652 0.1547
O 1.2266 1.0737 -0.6915
C 2.2300 0.3779 0.0607
C 1.6622 -0.7922 0.8654
C 1.5530 -1.8747 -0.1934
O 2.7524 -1.7210 -0.9895
C 3.1184 -0.3281 -0.9769
H 4.1872 -0.2439 -0.7804
H 2.9112 0.1114 -1.9639
H 1.5663 -2.8974 0.1967
H 0.6607 -1.7368 -0.8161
H 2.3921 -1.0828 1.6302
H 0.7138 -0.5292 1.3391
H 2.7829 1.0831 0.6895
O 0.4673 2.0603 1.6066
O -0.2950 3.1240 -0.7391
H -0.8307 0.0047 -1.7810
H -2.0174 1.3394 -1.7433
H -3.2955 -0.7076 -1.9483
H -2.0230 -2.6920 1.2705
H -3.6303 -2.8785 0.5061
H -4.0791 -1.0306 2.0460
H -2.4491 -0.3402 1.7652
H -3.7261 0.9824 0.2267
T3PS_b
32
H -4.9276 0.0645 0.0665
C -4.0180 -0.3909 0.4582
C -3.9819 -1.9198 0.2899
C -3.0643 -2.0831 -0.9212
O -2.0830 -1.0645 -0.7363
C -2.8382 0.1089 -0.3998
C -1.9722 1.1220 0.3129
O -1.1327 1.7894 -0.6227
P 0.4666 1.9751 -0.1866
O 0.8063 0.3248 -0.1887
C 2.0704 -0.0499 0.3581
C 1.8594 -1.3171 1.1811
C 1.7882 -2.3625 0.0786
O 2.8282 -1.9772 -0.8452
C 2.9700 -0.5375 -0.7889
H 4.0244 -0.2880 -0.6702
H 2.6053 -0.0971 -1.7262
H 2.0160 -3.3842 0.4007
H 0.8105 -2.3335 -0.4208
H 2.7277 -1.4995 1.8238
H 0.9471 -1.2380 1.7804
H 2.5152 0.7672 0.9368
O 0.5579 2.4509 1.2508
O 1.1825 2.6489 -1.3304
H -2.6263 1.8664 0.7920
H -1.3893 0.6168 1.0926
H -3.2530 0.5554 -1.3179
H -2.5410 -3.0416 -0.9735
H -3.6173 -1.9198 -1.8611
H -4.9843 -2.3414 0.1541
H -3.5171 -2.3902 1.1639
H -3.9005 -0.0900 1.5118
T3PS_q1
32
H 1.8817 -1.7196 0.0703
C 1.8706 -0.8568 0.7362
O 2.8709 -1.0332 1.7681
C 2.1810 0.4740 0.0369
O 1.3579 1.4824 0.6410
C 3.6368 0.7244 0.4140
C 3.6758 0.1639 1.8274
P 0.5021 2.4518 -0.4370
O 1.3385 2.7011 -1.6653
O -0.1874 3.5009 0.3987
O -0.6364 1.2796 -0.8802
C -1.6587 1.0532 0.0726
C -2.4546 -0.1581 -0.3576
O -1.5660 -1.3003 -0.4415
C -3.5392 -0.5354 0.6752
H -4.5005 -0.7553 0.2108
C -3.0211 -1.8304 1.2866
C -2.2482 -2.4261 0.1194
H 0.8778 -0.7919 1.2002
H 2.0216 0.4345 -1.0439
H 4.2955 0.1445 -0.2416
H 3.8736 1.7901 0.3452
H 3.2376 0.8722 2.5436
H 4.6701 -0.1396 2.1713
H -1.2286 0.8637 1.0691
H -2.3206 1.9287 0.1510
H -2.8970 0.0049 -1.3502
H -3.6826 0.2615 1.4228
H -2.3298 -1.6055 2.1069
H -3.8444 -2.4480 1.6597
H -2.9300 -2.8789 -0.6172
H -1.4850 -3.1570 0.4032
T3PS_q2
32
H 1.8823 -1.7433 0.2807
C 1.9113 -0.7978 0.8223
O 3.0593 -0.7923 1.7042
C 2.0493 0.4368 -0.0692
O 1.4253 1.5363 0.6155
C 3.5552 0.6791 -0.0769
C 3.9132 0.3246 1.3596
P 0.4592 2.5175 -0.3511
O 1.2185 2.8818 -1.6010
O -0.2339 3.4785 0.5817
O -0.6482 1.3271 -0.8296
C -1.6312 1.0119 0.1433
C -2.3792 -0.2198 -0.3068
O -1.4720 -1.3462 -0.3334
C -3.5229 -0.6167 0.6583
H -4.4829 -0.7088 0.1502
C -3.1244 -2.0039 1.1516
C -2.2461 -2.4986 0.0105
H 0.9990 -0.7164 1.4266
H 1.6213 0.2903 -1.0647
H 4.0448 -0.0040 -0.7775
H 3.7669 1.7180 -0.3454
H 3.7033 1.1618 2.0371
H 4.9470 -0.0106 1.4964
H -1.1696 0.8110 1.1227
H -2.3318 1.8507 0.2683
H -2.7786 -0.0753 -1.3218
H -3.6293 0.1102 1.4799
H -2.5216 -1.9194 2.0628
H -4.0088 -2.6163 1.3550
H -2.8559 -2.8283 -0.8456
H -1.5447 -3.2929 0.2824
T3PS_q3
32
H 1.9115 1.7397 -0.4261
C 1.9823 0.7726 -0.9240
O 3.1864 0.7402 -1.7270
C 2.0655 -0.4189 0.0355
O 1.4080 -1.5336 -0.5928
C 3.5626 -0.7013 0.0963
C 3.9708 -0.4117 -1.3399
P 0.4680 -2.4734 0.4436
O 1.2325 -2.7476 1.7123
O -0.1985 -3.5012 -0.4365
O -0.6726 -1.2904 0.8540
C -1.4550 -0.8151 -0.2328
C -2.3507 0.2908 0.2691
O -1.5797 1.5006 0.4404
C -3.5086 0.6638 -0.6898
H -4.4873 0.4616 -0.2546
C -3.3717 2.1759 -0.8679
C -2.5242 2.5691 0.3373
H 1.1148 0.6559 -1.5865
H 1.6242 -0.2007 1.0125
H 4.0491 -0.0002 0.7818
H 3.7385 -1.7319 0.4168
H 3.7296 -1.2572 -1.9973
H 5.0227 -0.1348 -1.4661
H -0.8228 -0.4320 -1.0466
H -2.0629 -1.6377 -0.6379
H -2.7748 0.0087 1.2455
H -3.4314 0.1202 -1.6457
H -2.8198 2.3992 -1.7876
H -4.3565 2.6522 -0.9137
H -3.1364 2.6311 1.2512
H -1.9590 3.4978 0.2175
MOSPM_a
28
C
O
C
C
C
O
C
C
O
P
O
C
H
O
O
H
H
H
H
H
H
H
H
H
H
H
H
H
-4.42881513
-3.40581513
-2.08881513
-1.62081513
-1.13481513
-0.54181513
-1.09981513
0.01818487
0.47718487
1.73318487
2.88818487
3.89118487
4.50318487
2.12818487
1.36618487
0.83018487
-0.35581513
-1.63481513
-0.36181513
-1.96881513
-2.41781513
-0.78781513
-2.06481513
-4.35081513
-5.37881513
-4.39481513
3.45318487
4.41718487
-0.26552101
-0.90752101
-0.50552101
-1.28152101
-2.58352101
-2.20552101
-0.94252101
0.06047899
0.44547899
1.56547899
0.67447899
-0.02152101
-0.50352101
1.66047899
2.72447899
-0.39452101
0.93947899
-1.10752101
-3.09152101
-3.27752101
-1.43052101
-0.73952101
0.58247899
0.82647899
-0.59952101
-0.53652101
-0.68152101
0.63447899
MOSPM_b
28
C -6.2910 0.1420 0.8670
O -5.2130 0.2080 -0.0570
C -4.0180 -0.3910 0.4580
C -3.9820 -1.9200 0.2900
C -3.0640 -2.0830 -0.9210
O -2.0830 -1.0640 -0.7360
C -2.8380 0.1090 -0.4000
C -1.9720 1.1220 0.3130
O -1.1330 1.7890 -0.6230
P 0.4670 1.9750 -0.1870
O 0.8060 0.3250 -0.1890
C 2.0700 -0.0500 0.3580
H 2.1740 -1.0430 0.3100
0.38444538
-0.36355462
0.06244538
1.29244538
0.66844538
-0.58355462
-1.01855462
-1.21555462
0.07644538
0.13844538
-0.70855462
0.04444538
-0.58255462
1.59044538
-0.75555462
-1.79755462
-1.75955462
-1.96455462
1.25344538
0.48944538
2.02944538
1.74844538
0.21044538
0.29344538
-0.03855462
1.44744538
0.65444538
0.58544538
O 0.5580 2.4510 1.2510
O 1.1830 2.6490 -1.3300
H -2.6260 1.8660 0.7920
H -1.3890 0.6170 1.0930
H -3.2530 0.5550 -1.3180
H -2.5410 -3.0420 -0.9740
H -3.6170 -1.9200 -1.8610
H -4.9840 -2.3410 0.1540
H -3.5170 -2.3900 1.1640
H -3.9010 -0.0900 1.5120
H -6.0400 0.6690 1.7980
H -7.1410 0.6350 0.3890
H -6.5620 -0.8950 1.1060
H 2.1220 0.2440 1.3120
H 2.8030 0.3860 -0.1650
MOSPM_q1
28
C 2.1810 0.4740 0.0369
O 1.3579 1.4824 0.6410
P 0.5021 2.4518 -0.4370
O 1.3385 2.7011 -1.6653
O -0.1874 3.5009 0.3987
O -0.6364 1.2796 -0.8802
C -1.6587 1.0532 0.0726
C -2.4546 -0.1581 -0.3576
O -1.5660 -1.3003 -0.4415
C -3.5392 -0.5354 0.6752
O -4.8060 -0.8252 0.0632
C -3.0211 -1.8304 1.2866
C -2.2482 -2.4261 0.1194
C -5.4689 0.3569 -0.3750
H -1.2286 0.8637 1.0691
H -2.3206 1.9287 0.1510
H -2.8970 0.0049 -1.3502
H -3.6826 0.2615 1.4228
H -2.3298 -1.6055 2.1069
H -3.8444 -2.4480 1.6597
H -2.9300 -2.8789 -0.6172
H -1.4850 -3.1570 0.4032
H -6.4217 0.0366 -0.8010
H -4.8921 0.8922 -1.1392
H -5.6530 1.0347 0.4707
H 2.6472 -0.0483 0.7509
H 2.8600 0.9080 -0.5552
H 1.6100 -0.1414 -0.5067
MOSPM_q2
28
C 2.0493 0.4368 -0.0692
O 1.4253 1.5363 0.6155
P 0.4592 2.5175 -0.3511
O 1.2185 2.8818 -1.6010
O -0.2339 3.4785 0.5817
O -0.6482 1.3271 -0.8296
C -1.6312 1.0119 0.1433
C -2.3792 -0.2198 -0.3068
O -1.4720 -1.3462 -0.3334
C -3.5229 -0.6167 0.6583
O -4.7872 -0.7380 -0.0108
C -3.1244 -2.0039 1.1516
C -2.2461 -2.4986 0.0105
C -5.3179 0.5325 -0.3802
H -1.1696 0.8110 1.1227
H -2.3318 1.8507 0.2683
H -2.7786 -0.0753 -1.3218
H -3.6293 0.1102 1.4799
H -2.5216 -1.9194 2.0628
H -4.0088 -2.6163 1.3550
H -2.8559 -2.8283 -0.8456
H -1.5447 -3.2929 0.2824
H -6.2873 0.3379 -0.8430
H -4.6724 1.0551 -1.0965
H -5.4534 1.1683 0.5061
H 2.6009 -0.0895 0.5778
H 2.6365 0.7878 -0.7986
H 1.3452 -0.1537 -0.4636
MOSPM_q3
28
C 2.0655 -0.4189 0.0355
O 1.4080 -1.5336 -0.5928
P 0.4680 -2.4734 0.4436
O 1.2325 -2.7476 1.7123
O -0.1985 -3.5012 -0.4365
O -0.6726 -1.2904 0.8540
C -1.4550 -0.8151 -0.2328
C -2.3507 0.2908 0.2691
O -1.5797 1.5006 0.4404
C -3.5086 0.6638 -0.6898
O -4.7957 0.3979 -0.1174
C -3.3717 2.1759 -0.8679
C -2.5242 2.5691 0.3373
C -5.0504 -1.0023 -0.0027
H -0.8228 -0.4320 -1.0466
H -2.0629 -1.6377 -0.6379
H -2.7748 0.0087 1.2455
H -3.4314 0.1202 -1.6457
H -2.8198 2.3992 -1.7876
H -4.3565 2.6522 -0.9137
H -3.1364 2.6311 1.2512
H -1.9590 3.4978 0.2175
H -6.0663 -1.0969 0.3854
H -4.3510 -1.4926 0.6845
H -4.9837 -1.4895 -0.9855
H 2.5983 0.0820 -0.6465
H 2.6750 -0.7528 0.7545
H 1.3807 0.1902 0.4357
SPM_a
24
C -3.7497 -0.1060 0.0792
C -3.2820 -0.8819 1.3085
C -2.7960 -2.1839 0.6852
O -2.2028 -1.8056 -0.5665
C -2.7609 -0.5430 -1.0020
C -1.6428 0.4595 -1.1990
O -1.1838 0.8450 0.0932
P 0.0715 1.9652 0.1547
O 1.2266 1.0737 -0.6915
C 2.2300 0.3779 0.0607
H 2.8425 -0.1041 -0.5657
O 0.4673 2.0603 1.6066
O -0.2950 3.1240 -0.7391
H -0.8307 0.0047 -1.7810
H -2.0174 1.3394 -1.7433
H -3.2955 -0.7076 -1.9483
H -2.0230 -2.6920 1.2705
H -3.6303 -2.8785 0.5061
H -4.0791 -1.0306 2.0460
H -2.4491 -0.3402 1.7652
H -4.6859 -0.3557 -0.1683
H 1.7919 -0.2819 0.6713
H 2.7563 1.0338 0.6018
H -3.6976 0.8803 0.2358
SPM_b
24
C -4.0180 -0.3909 0.4582
C -3.9819 -1.9198 0.2899
C -3.0643 -2.0831 -0.9212
O -2.0830 -1.0645 -0.7363
C -2.8382 0.1089 -0.3998
C -1.9722 1.1220 0.3129
O -1.1327 1.7894 -0.6227
P 0.4666 1.9751 -0.1866
O 0.8063 0.3248 -0.1887
C 2.0704 -0.0499 0.3581
H 2.1735 -1.0434 0.3101
O 0.5579 2.4509 1.2508
O 1.1825 2.6489 -1.3304
H -2.6263 1.8664 0.7920
H -1.3893 0.6168 1.0926
H -3.2530 0.5554 -1.3179
H -2.5410 -3.0416 -0.9735
H -3.6173 -1.9198 -1.8611
H -4.9843 -2.3414 0.1541
H -3.5171 -2.3902 1.1639
H -4.8833 -0.0173 0.1240
H 2.1218 0.2443 1.3124
H 2.8028 0.3863 -0.1648
H -3.8926 -0.1362 1.4171
SPM_q1
24
C
C
C
O
C
C
O
P
O
C
O
-3.53919100
-3.02105400
-2.24822900
-1.56601700
-2.45464700
-1.65874100
-0.63641500
0.50213300
1.35786500
2.18096000
-0.18743500
-0.53538100
-1.83038500
-2.42608400
-1.30030900
-0.15809600
1.05315600
1.27961500
2.45180900
1.48238500
0.47398100
3.50091100
0.67515500
1.28662200
0.11938400
-0.44148100
-0.35760100
0.07257600
-0.88018700
-0.43704100
0.64102000
0.03685700
0.39873300
O
H
H
H
H
H
H
H
H
H
H
H
H
1.33849900
-2.32063800
-1.22857500
-2.89703000
-1.48504700
-2.93004700
-3.84436300
-2.32979000
-4.47919480
2.33396974
1.69704565
3.12557831
-3.62669172
2.70107100
1.92867600
0.86365800
0.00487900
-3.15704200
-2.87886000
-2.44801400
-1.60549300
-0.69822377
0.70984462
-0.47692160
0.43713672
0.22479665
-1.66532100
0.15103000
1.06909400
-1.35023700
0.40316600
-0.61724000
1.65969900
2.10687900
0.19061904
-0.99554620
0.11754872
0.53809422
1.42306781
-3.52293000
-3.12441200
-2.24607600
-1.47197300
-2.37917500
-1.63124500
-0.64824900
0.45919000
1.42534100
2.04929900
-0.23386300
1.21850500
-2.33176800
-1.16955700
-2.77860400
-1.54466500
-2.85593500
-4.00878700
-2.52156500
-4.45634598
2.04252954
1.51033222
3.05942159
-3.57872359
-0.61668800
-2.00389400
-2.49858000
-1.34623000
-0.21983700
1.01185300
1.32707500
2.51748800
1.53627700
0.43681000
3.47853700
2.88179800
1.85070500
0.81095600
-0.07531200
-3.29286900
-2.82829000
-2.61631600
-1.91944000
-0.65788869
0.62274056
-0.46413515
0.33353640
0.07060687
0.65829400
1.15157500
0.01050000
-0.33339200
-0.30679900
0.14331500
-0.82962100
-0.35106600
0.61547500
-0.06917700
0.58172700
-1.60097100
0.26825400
1.12274200
-1.32182600
0.28239700
-0.84563300
1.35498500
2.06275500
0.13681810
-1.12287715
0.13749338
0.26829437
1.47647053
SPM_q2
24
C
C
C
O
C
C
O
P
O
C
O
O
H
H
H
H
H
H
H
H
H
H
H
H
SPM_q3
24
C
C
C
O
C
C
O
P
O
C
O
O
H
H
H
H
H
H
H
H
H
H
H
H
-3.50863400
-3.37172800
-2.52415900
-1.57968800
-2.35071100
-1.45498300
-0.67256100
0.46797100
1.40799400
2.06546400
-0.19851200
1.23245000
-2.06290900
-0.82278900
-2.77481400
-1.95897300
-3.13638100
-4.35645700
-2.81981400
-4.45307887
2.14202130
1.49823861
3.04515153
-3.39334149
0.66375500
2.17587400
2.56913700
1.50063300
0.29077400
-0.81506500
-1.29040900
-2.47342200
-1.53358000
-0.41888000
-3.50121600
-2.74761700
-1.63769700
-0.43196800
0.00867200
3.49782200
2.63106200
2.65218900
2.39916500
0.42237349
-0.59682047
0.47219273
-0.30290984
0.16386437
SPSOM_NCH2_a
49
C -6.0902 0.1336 0.4006
O -5.0668 -0.5081 -0.3474
C -3.7497 -0.1060 0.0792
C -3.2820 -0.8819 1.3085
C -2.7960 -2.1839 0.6852
O -2.2028 -1.8056 -0.5665
C -2.7609 -0.5430 -1.0020
C -1.6428 0.4595 -1.1990
O -1.1838 0.8450 0.0932
P 0.0715 1.9652 0.1547
O 1.2266 1.0737 -0.6915
C 2.2300 0.3779 0.0607
C 1.6622 -0.7922 0.8654
C 1.5530 -1.8747 -0.1934
O 2.7524 -1.7210 -0.9895
C 3.1184 -0.3281 -0.9769
-0.68984400
-0.86794300
0.33727200
0.44040300
0.26908500
-0.23282300
0.85399400
0.44362300
-0.59278300
0.03545700
-0.43645700
1.71231700
-0.63786000
-1.04664000
1.24547900
0.21746400
1.25122000
-0.91374100
-1.78763500
-0.24864241
1.08777642
-0.13526130
-0.37886566
-1.62884187
C 4.6006 -0.2114 -0.7044
O 4.8730 -0.5759 0.6456
C 6.2540 -0.4730 0.9418
H 6.8475 -1.1456 0.3042
H 6.6151 0.5574 0.8040
H 6.3764 -0.7622 1.9874
H 5.1555 -0.8723 -1.3905
H 4.9191 0.8304 -0.8817
H 2.9112 0.1114 -1.9639
N 1.5712 -3.2762 0.3411
H 0.5984 -1.7544 -0.7204
H 2.3921 -1.0828 1.6302
H 0.7138 -0.5292 1.3391
H 2.7829 1.0831 0.6895
O 0.4673 2.0603 1.6066
O -0.2950 3.1240 -0.7391
H -0.8307 0.0047 -1.7810
H -2.0174 1.3394 -1.7433
H -3.2955 -0.7076 -1.9483
N -1.7368 -2.8802 1.4872
H -3.6456 -2.8783 0.6084
H -4.0791 -1.0306 2.0460
H -2.4491 -0.3402 1.7652
H -3.7261 0.9824 0.2267
H -6.0125 1.2263 0.3105
H -7.0403 -0.2004 -0.0224
H -6.0556 -0.1365 1.4645
C 0.5709 -3.4434 1.1544
H 0.4333 -4.3266 1.6027
H -0.0609 -2.6889 1.3317
C -2.2039 -3.1677 2.6659
H -1.6246 -3.6369 3.3324
H -3.1423 -2.9196 2.9060
SPSOM_NCH2_b
49
C -6.2912 0.1425 0.8667
O -5.2134 0.2076 -0.0566
C -4.0180 -0.3909 0.4582
C -3.9819 -1.9198 0.2899
C -3.0643 -2.0831 -0.9212
O -2.0830 -1.0645 -0.7363
C -2.8382 0.1089 -0.3998
C -1.9722 1.1220 0.3129
O -1.1327 1.7894 -0.6227
P 0.4666 1.9751 -0.1866
O 0.8063 0.3248 -0.1887
C 2.0704 -0.0499 0.3581
C 1.8594 -1.3171 1.1811
C 1.7882 -2.3625 0.0786
O 2.8282 -1.9772 -0.8452
C 2.9700 -0.5375 -0.7889
C 4.4310 -0.1917 -0.6245
O 4.8761 -0.5618 0.6813
C 6.2241 -0.1811 0.8908
H 6.8926 -0.6751 0.1691
H 6.3478 0.9082 0.8010
H 6.4894 -0.4939 1.9029
H 5.0272 -0.7225 -1.3847
H 4.5546 0.8943 -0.7679
H 2.6053 -0.0971 -1.7262
N 2.1002 -3.7618 0.5197
H 0.8105 -2.3335 -0.4208
H 2.7277 -1.4995 1.8238
H 0.9471 -1.2380 1.7804
H 2.5152 0.7672 0.9368
O 0.5579 2.4509 1.2508
O 1.1825 2.6489 -1.3304
H -2.6263 1.8664 0.7920
H -1.3893 0.6168 1.0926
H -3.2530 0.5554 -1.3179
N -2.3463 -3.3982 -0.9930
H -3.6173 -1.9198 -1.8611
H -4.9843 -2.3414 0.1541
H -3.5171 -2.3902 1.1639
H -3.9005 -0.0900 1.5118
H -6.0395 0.6686 1.7984
H -7.1405 0.6346 0.3887
H -6.5622 -0.8954 1.1060
C 1.2544 -4.1263 1.4373
H 1.3197 -5.0375 1.8439
H 0.5386 -3.4954 1.7365
C -3.2146 -4.3641 -1.0481
H -2.9041 -5.3132 -1.1003
H -4.1931 -4.1581 -1.0383
SPSOM_NCH2_q1
49
O 3.0854 -2.0556 -0.9618
C 1.8860 -2.0526 -0.1867
C 1.8706 -0.8568 0.7362
O 2.8709 -1.0332 1.7681
C 2.1810 0.4740 0.0369
O 1.3579 1.4824 0.6410
C 3.6368 0.7244 0.4140
C 3.6758 0.1639 1.8274
P 0.5021 2.4518 -0.4370
O 1.3385 2.7011 -1.6653
O -0.1874 3.5009 0.3987
O -0.6364 1.2796 -0.8802
C -1.6587 1.0532 0.0726
C -2.4546 -0.1581 -0.3576
O -1.5660 -1.3003 -0.4415
C -3.5392 -0.5354 0.6752
O -4.8060 -0.8252 0.0632
C -3.0211 -1.8304 1.2866
C -2.2482 -2.4261 0.1194
C -5.4689 0.3569 -0.3750
C 3.0577 -3.0811 -1.9385
H 1.0060 -1.9869 -0.8462
H 1.8259 -2.9826 0.4043
H 0.8778 -0.7919 1.2002
H 2.0216 0.4345 -1.0439
H 4.2955 0.1445 -0.2416
H 3.8736 1.7901 0.3452
H 3.2376 0.8722 2.5436
N 5.0560 -0.2574 2.3048
H -1.2286 0.8637 1.0691
H -2.3206 1.9287 0.1510
H -2.8970 0.0049 -1.3502
H -3.6826 0.2615 1.4228
H -2.3298 -1.6055 2.1069
H -3.8444 -2.4480 1.6597
H -2.9300 -2.8789 -0.6172
N -1.1881 -3.4415 0.5136
H -6.4217 0.0366 -0.8010
H -4.8921 0.8922 -1.1392
H -5.6530 1.0347 0.4707
H 3.9985 -3.0212 -2.4898
H 2.2167 -2.9433 -2.6335
H 2.9730 -4.0739 -1.4698
C -1.8573 -4.6650 1.1183
H -1.3016 -5.4343 1.4335
H -2.8532 -4.7005 1.2010
C 4.9437 -0.8999 3.6778
H 5.7636 -1.2362 4.1410
H 4.0499 -0.9861 4.1178
SPSOM_NCH2_q2
49
C 2.8744 -3.3802 -1.6250
O 2.9530 -2.1924 -0.8580
C 1.8710 -2.1110 0.0701
C 1.9113 -0.7978 0.8223
O 3.0593 -0.7923 1.7042
C 2.0493 0.4368 -0.0692
O 1.4253 1.5363 0.6155
C 3.5552 0.6791 -0.0769
C 3.9132 0.3246 1.3596
P 0.4592 2.5175 -0.3511
O 1.2185 2.8818 -1.6010
O -0.2339 3.4785 0.5817
O -0.6482 1.3271 -0.8296
C -1.6312 1.0119 0.1433
C -2.3792 -0.2198 -0.3068
O -1.4720 -1.3462 -0.3334
C -3.5229 -0.6167 0.6583
O -4.7872 -0.7380 -0.0108
C -3.1244 -2.0039 1.1516
C -2.2461 -2.4986 0.0105
C -5.3179 0.5325 -0.3802
H 3.7244 -3.3736 -2.3108
H 1.9390 -3.4181 -2.2027
H 2.9318 -4.2723 -0.9822
H 0.9112 -2.1743 -0.4660
H 1.9414 -2.9439 0.7903
H 0.9990 -0.7164 1.4266
H 1.6213 0.2903 -1.0647
H 4.0448 -0.0040 -0.7775
H 3.7669 1.7180 -0.3454
H 3.7033 1.1618 2.0371
N 5.3478 -0.1406 1.5494
H -1.1696 0.8110 1.1227
H -2.3318 1.8507 0.2683
H -2.7786 -0.0753 -1.3218
H -3.6293 0.1102 1.4799
H -2.5216 -1.9194 2.0628
H -4.0088 -2.6163 1.3550
H -2.8559 -2.8283 -0.8456
N -1.2715 -3.6022 0.3883
H -6.2873 0.3379 -0.8430
H -4.6724 1.0551 -1.0965
H -5.4534 1.1683
C -1.7938 -4.9669
H -1.1527 -5.6930
H -2.7785 -5.1388
C 5.5601 -0.5533
H 6.4542 -0.8869
H 4.8057 -0.4912
0.5061
0.8067
1.0552
0.8334
2.9968
3.2956
3.6502
SPSOM_NCH2_q3
49
O 2.8926 2.2268 0.7710
C 1.8841 2.1150 -0.2330
C 1.9823 0.7726 -0.9240
O 3.1864 0.7402 -1.7270
C 2.0655 -0.4189 0.0355
O 1.4080 -1.5336 -0.5928
C 3.5626 -0.7013 0.0963
C 3.9708 -0.4117 -1.3399
P 0.4680 -2.4734 0.4436
O 1.2325 -2.7476 1.7123
O -0.1985 -3.5012 -0.4365
O -0.6726 -1.2904 0.8540
C -1.4550 -0.8151 -0.2328
C -2.3507 0.2908 0.2691
O -1.5797 1.5006 0.4404
C -3.5086 0.6638 -0.6898
O -4.7957 0.3979 -0.1174
C -3.3717 2.1759 -0.8679
C -2.5242 2.5691 0.3373
C -5.0504 -1.0023 -0.0027
C 2.7383 3.4217 1.5159
H 0.8855 2.1981 0.2250
H 2.0113 2.9203 -0.9761
H 1.1148 0.6559 -1.5865
H 1.6242 -0.2007 1.0125
H 4.0491 -0.0002 0.7818
H 3.7385 -1.7319 0.4168
H 3.7296 -1.2572 -1.9973
N 5.4309 -0.0272 -1.5151
H -0.8228 -0.4320 -1.0466
H -2.0629 -1.6377 -0.6379
H -2.7748 0.0087 1.2455
H -3.4314 0.1202 -1.6457
H -2.8198 2.3992 -1.7876
H -4.3565 2.6522 -0.9137
H -3.1364 2.6311 1.2512
N -1.7387 3.8598 0.1708
H -6.0663 -1.0969 0.3854
H -4.3510 -1.4926 0.6845
H -4.9837 -1.4895 -0.9855
H 3.5372 3.4377 2.2603
H 1.7636 3.4477 2.0248
H 2.8263 4.3077 0.8681
C -2.4726 5.1838 0.0335
H -1.9558 6.0328 -0.0761
H -3.4721 5.2057 0.0527
C 5.6887 0.3374 -2.9680
H 6.6040 0.6162 -3.2587
H 4.9431 0.2985 -3.6332
Coordinates [Å] of the MP2/6-31+G(d) optimized SPSOM conformers with their respective
CBS(T) energies [a.u.]. For details see Figures 3, S1, S2 and Tables 1, 2, 4, S4.
SPSOM a1
43
-886168.49
C -6.090208
O -5.066810
C -3.749715
C -3.282038
C -2.796000
O -2.202812
C -2.760909
C -1.642827
O -1.183757
P 0.071460
O 1.226635
C 2.230019
C 1.662169
C 1.553015
O 2.752359
C 3.118402
C 4.600631
O 4.873000
C 6.253989
H 6.847532
H 6.615064
H 6.376384
H 5.155456
H 4.919104
0.133579
-0.508129
-0.105971
-0.881919
-2.183863
-1.805646
-0.543047
0.459520
0.845013
1.965165
1.073720
0.377898
-0.792180
-1.874718
-1.721045
-0.328074
-0.211384
-0.575865
-0.472968
-1.145643
0.557358
-0.762186
-0.872250
0.830416
0.400573
-0.347375
0.079153
1.308530
0.685152
-0.566494
-1.002004
-1.198978
0.093230
0.154699
-0.691538
0.060713
0.865445
-0.193364
-0.989515
-0.976872
-0.704419
0.645647
0.941793
0.304209
0.803969
1.987362
-1.390535
-0.881668
H 2.911244
H 1.566282
H 0.660715
H 2.392110
H 0.713825
H 2.782881
O 0.467336
O -0.294957
H -0.830678
H -2.017398
H -3.295485
H -2.022982
H -3.630349
H -4.079084
H -2.449148
H -3.726149
H -6.012465
H -7.040281
H -6.055580
0.111357
-2.897447
-1.736768
-1.082842
-0.529181
1.083108
2.060255
3.124006
0.004679
1.339381
-0.707645
-2.692039
-2.878519
-1.030635
-0.340161
0.982413
1.226315
-0.200418
-0.136479
-1.963933
0.196651
-0.816142
1.630161
1.339104
0.689504
1.606595
-0.739053
-1.781029
-1.743326
-1.948304
1.270526
0.506141
2.045989
1.765211
0.226698
0.310470
-0.022412
1.464539
-0.118229
-0.542103
-0.159432
-1.126964
-2.253952
-1.609776
-0.328263
0.766074
0.848662
1.993954
1.143182
0.294256
-1.031785
-1.820238
-1.496555
-0.141494
-0.083602
-0.760710
-0.688845
-1.162114
0.354859
-1.224364
-0.554791
1.032531
0.007601
0.277474
1.234650
0.294170
-0.938721
-1.018915
-1.204541
0.008906
0.098638
-0.733343
0.028427
0.391703
-0.894436
-1.334581
-0.928457
-0.324689
0.928773
1.549618
0.926091
1.743660
2.497646
-1.009127
SPSOM a2
43
-886169.25
C -5.957823
O -5.069817
C -3.706759
C -3.013594
C -2.605791
O -2.249668
C -2.913050
C -1.882547
O -1.144348
P 0.086945
O 1.277946
C 2.146348
C 1.475841
C 1.649194
O 2.988604
C 3.267349
C 4.651254
O 4.657858
C 5.928636
H 6.702472
H 6.217899
H 5.849081
H 5.375894
H 4.935790
H 3.242580
H 1.612356
H 0.915294
H 2.034838
H 0.431990
H 2.513687
O 0.469197
O -0.293801
H -1.221983
H -2.373910
H -3.605611
H -1.729174
H -3.438879
H -3.666947
H -2.130993
H -3.680306
H -5.918691
H -6.960764
H -5.730926
0.972789
0.515350
-2.907662
-1.509332
-1.507632
-0.882636
0.831817
2.061255
3.161187
0.512346
1.723952
-0.344794
-2.816209
-2.951848
-1.463099
-0.631794
0.880627
0.973397
-0.413648
-0.590831
-0.180426
-1.810503
-0.776293
-1.649289
1.205917
0.678727
0.907626
1.556978
-0.776481
-2.045851
-1.424392
-1.872981
0.631736
0.121631
2.047895
1.649013
0.631409
1.155716
0.716497
1.997480
0.263655
-0.535049
-0.096402
-0.654440
-2.061514
-1.922435
-0.745434
0.169568
0.854158
1.954628
1.107947
0.390038
-0.803072
-1.916944
-1.677775
-0.279085
-0.154839
-0.561502
-0.465271
-1.116359
0.569584
-0.068812
-0.545309
-0.026956
1.367954
1.044917
-0.154316
-0.878293
-1.098064
0.124158
0.193285
-0.712649
0.012702
0.809072
-0.224751
-1.088217
-1.038735
-0.744536
0.596250
0.913956
0.263284
0.813673
SPSOM a3
43
-886165.88
C -6.088896
O -5.014692
C -3.742358
C -3.470729
C -2.987761
O -2.210214
C -2.650561
C -1.462315
O -1.213198
P 0.062025
O 1.209447
C 2.222439
C 1.687874
C 1.647110
O 2.781762
C 3.120233
C 4.599254
O 4.855631
C 6.232455
H 6.835690
H 6.592703
H 6.341414
H 5.168280
H 4.911195
H 2.916893
H 1.775385
H 0.722161
H 2.411904
H 0.719087
H 2.772278
O 0.487526
O -0.316260
H -0.593244
H -1.701256
H -3.069719
H -2.331901
H -3.831835
H -4.358177
H -2.668455
H -3.683355
H -5.944455
H -6.995022
H -6.200426
-0.787148
-0.788662
0.894912
0.178301
-2.919824
-1.897501
-1.044046
-0.582666
1.085968
2.004715
3.147899
-0.413392
0.897615
-1.068406
-2.490827
-2.744133
-0.640300
-0.069918
0.999331
1.317320
-0.117988
0.197505
1.951408
-1.444181
-0.883177
-2.017869
0.195629
-0.811165
1.595701
1.263584
0.654179
1.639383
-0.648977
-1.415493
-1.890819
-1.841393
1.808791
0.865314
2.010936
1.827098
-0.069037
-0.346158
-0.544697
1.021811
-0.111965
-0.619870
-0.140761
-0.947444
-2.165869
-1.664582
-0.432962
0.668094
1.015983
2.035845
1.061388
0.294612
-0.957490
-1.911154
-1.671981
-0.283077
-0.180739
-0.691788
0.621679
-0.222324
0.158148
1.309468
0.579333
-0.672351
-1.000709
-1.200228
0.085915
0.139630
-0.718491
0.037295
0.640908
-0.541361
-1.172435
-0.979290
-0.550868
0.770806
SPSOM a4
43
-886168.82
C -6.042133
O -5.018403
C -3.713022
C -3.116285
C -2.566576
O -2.073793
C -2.758640
C -1.737179
O -1.235280
P 0.103155
O 1.180047
C 2.126715
C 1.489763
C 1.510139
O 2.790468
C 3.123731
C 4.569237
O 4.715858
C 6.052492
H 6.739409
H 6.378072
H 6.078745
H 5.204457
H 4.878410
H 3.001238
H 1.487133
H 0.692586
H 2.129208
H 0.488004
H 2.602157
O 0.519931
O -0.180584
H -0.929623
H -2.209104
H -3.335517
H -1.725635
H -3.353811
H -3.855121
H -2.303589
H -3.764289
H -6.053786
H -6.987061
H -5.924620
-0.578819
-1.151184
0.472035
-0.985488
-0.753066
0.878286
0.257554
-2.972640
-1.694535
-1.336799
-0.744613
0.925441
2.088932
3.224049
0.309452
1.543315
-0.589807
-2.645758
-2.912944
-1.204494
-0.367274
0.935433
0.987104
-0.493191
-0.446118
1.224741
0.582811
1.245360
2.237545
-1.246880
-0.578666
-1.929540
-0.274982
-1.239649
1.446649
1.023177
0.793945
1.588109
-0.745268
-1.851408
-1.671895
-1.923400
1.090375
0.397590
2.077103
1.755498
0.373314
0.602876
0.228153
1.661189
0.489049
-0.318950
-0.037420
-0.777401
-2.163384
-1.932953
-0.653089
0.213390
0.644268
1.830905
0.992214
0.367098
-0.818310
-1.925064
-1.717723
0.231235
-0.418952
0.044190
1.339908
0.819910
-0.413631
-0.958839
-1.170733
0.111050
0.139691
-0.703977
0.051117
0.881079
-0.156564
-0.966186
SPSOM a5
43
-886168.35
C -6.103292
O -5.131966
C -3.795857
C -3.471376
C -3.114603
O -2.416891
C -2.819540
C -1.595858
O -1.146061
P 0.047152
O 1.243106
C 2.290164
C 1.795220
C 1.742804
O 2.923752
C 3.209469
C 4.684594
O 4.986224
C 6.360661
H 6.988733
H 6.659573
H 6.506219
H 5.271291
H 4.942106
H 2.970143
H 1.816132
H 0.840483
H 2.545343
H 0.836099
H 2.806914
O 0.451724
O -0.391960
H -0.812840
H -1.859162
H -3.331780
H -2.438876
H -4.016516
H -4.309304
H -2.599440
H -3.653895
H -5.895281
H -7.067963
H -6.143008
-0.305651
-0.100606
-0.425181
-0.236442
-0.883787
0.810824
-0.500375
-0.740933
0.954259
0.102613
-2.937881
-1.848960
-1.052987
-0.602233
1.113249
1.974648
2.952923
-0.360006
1.085084
-0.828733
-2.721618
-2.764923
-0.784755
-0.305201
1.048825
1.555878
0.233456
0.297655
-0.981465
-0.723115
0.630806
0.915372
0.284713
0.758057
1.964630
-1.402137
-0.920882
-1.974526
0.251505
-0.776504
1.645354
1.356712
0.663064
1.585093
-0.768807
-1.683978
-1.788016
-1.915435
1.475492
0.631385
2.046338
1.801136
0.124465
0.068426
-0.212900
1.312009
0.243888
-0.456737
-0.096675
-0.877737
-2.210604
-1.871758
-0.584031
0.347759
0.895784
1.974117
1.058563
0.343323
0.435600
-0.303616
0.104706
1.337503
0.721980
-0.532487
-0.983377
-1.194007
0.072005
0.121955
-0.734843
0.029686
SPSOM a6
43
-886167.33
C -6.037984
O -5.047352
C -3.711302
C -3.265013
C -2.863433
O -2.252693
C -2.753787
C -1.574549
O -1.218311
P 0.075104
O 1.205958
C 2.188292
C 1.603803
C 1.600604
O 2.828586
C 3.150675
C 4.610511
O 4.808515
C 6.162991
H 6.820477
H 6.494144
H 6.228000
H 5.223628
H 4.911035
H 2.988466
H 1.636874
H 0.737844
H 2.285441
H 0.615652
H 2.688960
O 0.483569
O -0.263006
H -0.739201
H -1.859543
H -3.299403
H -2.120267
H -3.740108
H -4.056876
H -2.396834
H -3.645089
H -5.918359
H -7.004344
H -6.004030
-0.874994
-1.921593
-1.690188
-0.288822
-0.150998
-0.579352
-0.447606
-1.064356
0.600048
-0.789743
-0.761900
0.905898
0.189910
-2.956021
-1.802520
-1.174711
-0.658200
1.025817
2.057337
3.144920
-0.205464
1.162815
-0.739053
-2.763163
-2.852730
-0.970923
-0.374830
0.990802
1.329926
-0.063409
0.000052
0.746082
-0.355303
-1.083045
-0.987714
-0.619599
0.724402
1.116559
0.485161
1.057591
2.151205
-1.302363
-0.723426
-1.964648
0.000756
-1.021716
1.550550
1.159640
0.722990
1.571239
-0.767104
-1.637022
-1.877876
-1.923871
1.305731
0.550110
2.089438
1.773013
0.238339
0.316486
0.029475
1.506006
0.047495
-0.573544
-0.078922
-0.742042
-2.058421
-1.766096
-0.540627
0.492757
0.796712
0.250403
-0.422462
0.030180
1.330359
0.828401
-0.453401
-0.968688
-1.167043
0.116754
SPSOM a7
43
-886168.32
C -6.195195
O -5.109031
C -3.834208
C -3.381667
C -2.798590
O -2.218091
C -2.775342
C -1.685363
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SPSOM b6
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SPSOM b7
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SPSOM q1
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SPSOM q2
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