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

nsd_plots

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.

Porphyrin structure tests:

testvalue
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

Mean values for porphyrin structure

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

Coordinates for external plotting:

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