NSD result generated from file REFMAT.pdb at Fri May 15 13:47:44 2020
Summary of the NSD (in Å):
basis | Δip | δip | B2g | B1g | Eu(x) | Eu(y) | A1g | A2g |
---|---|---|---|---|---|---|---|---|
min. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
ext. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
total | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | ||||
0.00 | 0.00 | |||||||
0.00 | 0.00 | |||||||
0.00 | 0.00 | |||||||
0.00 | 0.00 | |||||||
0.00 | 0.00 | |||||||
comp. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
basis | Δoop | δoop | B2u | B1u | A2u | Eg(x) | Eg(y) | A1u |
---|---|---|---|---|---|---|---|---|
min. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
ext. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
total | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | |||
0.00 | 0.00 | 0.00 | 0.00 | 0.00 | ||||
0.00 | 0.00 | |||||||
0.00 | 0.00 | |||||||
comp. | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 |
Figure ; (a) out-of-plane and (b) in-plane skeletal plots of the porphyrin core.
Porphyrin is represented in black(C) and blue(N), with the reference structure (CuTPP) in red
dotted lines.
test | value |
---|---|
Probable correct structure (residual total values = 0): | True |
Solution symmetry guess (ip > 0.2, oop > 0.5): | D4h |
Crystal phase symmetry guess (ip > 0.03, oop > 0.1): | D4h |
Exact centrosymmetry (|ungerade| > 0.01): | True |
Approx. centrosymmetry (|ungerade| > 0.1): | True |
B2u tests: | [] |
B2g tests: | [] |
B1g tests: | [] |
A2u tests: | [] |
CCDC most similar in plane (ssq): | YECJOG |
CCDC most similar out of plane (ssq): | PIRQOZ |
CCDC most similar in plane (linear): | YECJOG |
CCDC most similar out of plane (linear): | PIRQOZ |
mode energy calc: | 0.0 kJ/mol |
Bond distances, angles and deviations from planarity
Bond Distances, Bond Angles, Atom Dispacements | Mean Value (standard error) | Units |
---|---|---|
N–Ca | 1.3694 | (Å) |
Ca–Cb | 1.4367 | (Å) |
Ca–Cm | 1.3863 | (Å) |
Cb–Cb | 1.3534 | (Å) |
∠CaCbCb | 106.72 | (°) |
∠NCaCb | 110.54 | (°) |
∠NCaCm | 125.37 | (°) |
∠CaNCa | 105.49 | (°) |
∠CmCaCb | 124.09 | (°) |
∠CaCmCa | 124.75 | (°) |
Δ24 | 0.0 | (Å) |
ΔN | 0.0 | (Å) |
ΔCa | 0.0 | (Å) |
ΔCb | 0.0 | (Å) |
ΔCm | 0.0 | (Å) |
∠ pyrrole tilt | 0.0 | (°) |
N···N dist (adj) | 2.83 | (Å) |
N···N dist (opp) | 4.0 | (Å) |
See here for definitions
x, y, z are coordinates in real space, in angstroms
z, r, and theta are transformed cylindrical coordinates
in angstroms and radians, for skeletal plots
Atom | x (Å) | y (Å) | z (Å) | r (Å) | theta (°) |
---|---|---|---|---|---|
C1 | -1.09 | 2.827 | 0.0 | 3.03 | 66.085 |
C2 | -0.677 | 4.203 | 0.0 | 4.257 | 54.147 |
C3 | 0.677 | 4.203 | 0.0 | 4.257 | 35.854 |
C4 | 1.09 | 2.827 | 0.0 | 3.03 | 23.915 |
C5 | 2.413 | 2.413 | 0.0 | 3.412 | 0.0 |
C6 | 2.827 | 1.09 | 0.0 | 3.03 | -23.915 |
C7 | 4.203 | 0.677 | 0.0 | 4.257 | -35.853 |
C8 | 4.203 | -0.677 | 0.0 | 4.257 | -54.146 |
C9 | 2.827 | -1.09 | 0.0 | 3.03 | -66.085 |
C10 | 2.413 | -2.413 | 0.0 | 3.412 | -90.0 |
C11 | 1.09 | -2.827 | 0.0 | 3.03 | -113.915 |
C12 | 0.677 | -4.203 | 0.0 | 4.257 | -125.853 |
C13 | -0.677 | -4.203 | 0.0 | 4.257 | -144.146 |
C14 | -1.09 | -2.827 | 0.0 | 3.03 | -156.085 |
C15 | -2.413 | -2.413 | 0.0 | 3.412 | 180.0 |
C16 | -2.827 | -1.09 | 0.0 | 3.03 | 156.085 |
C17 | -4.203 | -0.677 | 0.0 | 4.257 | 144.147 |
C18 | -4.203 | 0.677 | 0.0 | 4.257 | 125.854 |
C19 | -2.827 | 1.09 | 0.0 | 3.03 | 113.915 |
C20 | -2.413 | 2.413 | 0.0 | 3.412 | 90.0 |
N21 | 0.0 | 1.998 | 0.0 | 1.998 | 45.0 |
N22 | 1.998 | 0.0 | 0.0 | 1.998 | -45.0 |
N23 | 0.0 | -1.998 | 0.0 | 1.998 | -135.0 |
N24 | -1.998 | 0.0 | 0.0 | 1.998 | 135.0 |
Reference structure coords are available here: CuTPP