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1 center causes variation in the transannular bond distance.
2 radius for Cd(2+) and same cadmium-thiolate bond distance.
3 etene carbons is correlated to carbon-carbon bond distance.
4 l systematic changes in a single zinc-sulfur bond distance.
5 dependence of covalent M-P sigma bonding and bond distance.
6 h a relatively short iodine-sulfur secondary bond distance.
7 ne graphene layer shift by the carbon-carbon bond distance.
8 Li-bound with the shortest yet recorded Li-C bond distance.
9 tion of the NO orientation on the equatorial bond distances.
10 ger-pore sepiolite with corresponding longer bond distances.
11 ge X-ray absorption spectroscopy, and Au-oxo bond distances.
12 ll as significant lengthening of trans axial bond distances.
13 curring on the optimization of the metallo-N bond distances.
14 g (2)H NMR a method of choice to measure TMD bond distances.
15 d in ligand binding along with corresponding bond distances.
16 coordinate based on the sum of the native H-bond distances.
17 o feature the shortest known Th-Se and Th-Te bond distances.
18 for Ti complexes with a wider range of Ti-Cl bond distances.
19 de) rings that correlate with the respective bond distances.
20 vibrational modes separated by large through-bond distances.
21 e and triangle species on the basis of X-ray bond distances.
22 ition state has the two metal centers within bonding distance.
23 angle, and associated elongation of the T-O bonding distance.
24 cluster of LipA and its substrate are within bonding distance.
25 r hydrogen transfer, as evidenced by precise bonding distances.
26 ad, suggestive of a distribution of hydrogen-bonding distances.
27 the oxyanion hole as shown by long hydrogen-bonding distances.
28 unusually short Fe identical withC-OSiMe(3) bond distance (1.671(2) A) and a substantially elongated
30 ing interactions, one with a water molecule (bond distances 2.83 A for O...Br and 3.10 A for O...I) a
31 entical withFe triple bond, and the shortest bond distance (2.1446(8) A) ever reported between Nb and
32 ide chain of Glu209 (EL2) is within hydrogen-bonding distance (2.8 A) of the ribose O3', and Arg287 (
33 yl groups of the molecular container itself (bond distances 3.33 A for O...Br and 3.49 A for O...I).
34 ving the amide group of residue 114 out of H-bonding distance, allowing repositioning of the FMN pros
38 ttering methods is the challenge to retrieve bond distance and angle from the scattering signals sinc
39 tor of 0.185, with rms deviations from ideal bond distance and angles of 0.009 angstrom and 1.78 degr
40 y reported equation, which relates C(1)-H(1) bond distance and atomic charges to (1)J[C(1)-H(1)] magn
41 nds revealed a poor correlation between M-Cl bond distance and covalency, but a strong correlation wa
42 isomers show interesting and understandable bond distance and stability variations, as well as speci
43 ng correlation between the gas-phase NHC-CO2 bond distance and the Gibbs free energy barrier for deca
44 rticularly the shortening of the central B-C bond distance and the reducing of the corresponding XCB
51 he two forms of ferric enterobactin provided bond distances and disorder factors in the metal coordin
53 merge as the best performers for many of the bond distances and harmonic vibrational frequencies.
54 t thermal behaviors of the metal-metal (M-M) bond distances and interatomic order-of Pt nanoclusters
55 The X-ray crystal structure shows longer C-O bond distances and more acute C-O-C bond angles than any
56 ed by X-ray refinement with no restraints on bond distances and planarity, the nicotinamide rings in
58 highest atomization energy, the shortest M-N bond distance, and the largest M-N charge separation as
60 and the tropane skeleton ranged from 1 to 4 bond distances, and conformational flexibility of the li
61 the triple fits correlate with the hydrogen-bonding distances, and the trends are in excellent agree
63 emical shift can be reproduced by a hydrogen bond distance approximately 0.13 A shorter (but within e
65 hows that the structure and metal-donor atom bond distances are indistinguishable within experimental
67 cal, subtle differences in some metal-ligand bond distances are observed in 1 and 3 due to difference
68 The values of nu(C-O) and the Fe-C and C-O bond distances are strongly correlated and provide a str
69 Cl-O or O-O bond, and the intervening proton bond distances are substantially longer than for the cov
70 all three structures, however, most hydrogen bond distances are underestimated at both levels of theo
71 but it is not clear how sensitive changes in bond distances are with respect to changes in metal-liga
73 e redox potentials were correlated with Co-C bond distances as determined by DFT (B3LYP/ LANL2DZ) cal
74 nded as a bidentate to carboxylic sites (U-C bond distance at approximately 2.88 A), rather than phen
75 ..Ribose3'-OH...His51.OH(2) with the average bonding distances being 2.0, 2.0, 2.1, and 2.0 A and (fo
76 olume while maintaining a favorable hydrogen bond distance between the para oxygen substituent and th
78 3 A closer to the Fe center and the hydrogen bond distance between the residue 44 peptide nitrogen an
79 rmal shortness ratio (FSR) for comparison of bond distances between a broad range of metal atoms of d
80 catalytic efficiency, decrease the hydrogen bonding distance between the Asp-His pair to form a shor
81 the Asp103 residue, decreasing the hydrogen-bonding distance between the Asp103 backbone and the nit
88 and CO at room temperature relaxed the Pt-Pt bond distance contraction to a value close to that of bu
90 efforts to use Badger's rule to estimate the bond distance corresponding to nu(Cu-O), a modified vers
92 ) of the phenolate increases, these hydrogen bond distances decrease, the associated nuclear magnetic
94 ond length and makes use of the experimental bond distance deviations between the molecular structure
95 However, this trend is broken once the Zr-X bond distance elongates further, as is the case for cata
96 proximately 135 degrees , and the short Fe-N bond distances (Fe-N(av) approximately equal to 1.70 A)
98 excellent fits of normalized frequencies to bond distances for >250 data points from theory and expe
99 the nicotinamide ribose C2'-OH and hydrogen bonding distances for proton transfer through the hydrog
100 alkali metal ions modestly lengthen the Fe=N bond distance from that in the charge separated complex
101 assessments of metal-ligand covalency using bond distances from readily-available crystallographic d
102 , a conserved amino acid located in hydrogen-bonding distance from C-6 of the substrate in the active
104 For example, a water molecule located at H-bonding distance from O6 keto oxygen atoms of two adjace
106 he attacking nucleophile, is beyond hydrogen bonding distance from the active-site lysine residue, Ly
107 culations including a lysine residue at an H-bonding distance from the CuICuIV edge ligand show that
108 whereas the C3 carbonyl group is at hydrogen bonding distance from the hydroxyl group of Tyr(487) and
109 residue, Lys129, but remains within hydrogen bonding distance from the proRp oxygen atom of the phosp
111 the tetrafluorotyrosyl OH group at hydrogen bonding distances from the side chains of Asp(1132) and
112 hemical shift (sigma(so)) and the Au-carbene bond distance highlights the critical role of trans-infl
114 rst definitive measurement of the Mo(V)=/--S bond distance in an unambiguously characterized oxosulfi
118 An unusual shortening of the rhenium-Cp bond distances in 1.L relative to Na[Re(eta(5)-Cp)(BDI)]
121 pi)-p(pi) repulsion considerations, the Pd-F bond distances in 3 and 4 are unprecedentedly short, bei
122 and the eta(2)-(C,O) binding mode, the Ir-Cl bond distances in complexes of trans-Cl(Ir)[P(i-Pr)(3)](
125 nteractions inducing shortening of the Cu-Cu bond distances in the [Cu4I4] cluster core and eventuall
126 odeling studies which indicated metal-ligand bond distances in the E39D variant and in an E35D--E39D-
127 and experiment for a variety of M-X and X-X bond distances in the range approximately 1.1-2.2 A (roo
128 acent CR2" systems, can be tied to increased bond distances in the rings upon progressive substitutio
130 e correlation is then used to obtain the M-D bond distances in two silica-supported TMDs (M = Zr and
131 whenever the two radical centers come within bonding distance in an appropriate orientation of orbita
135 ting state Fe(III) to Compound I, the His-Fe bond distance increases, the iron moves into the porphyr
137 environment consisting of six identical Cu-F bond distances, indicating the lack of the expected Jahn
138 s octahedral sites with unusually short Fe-O bond distances, induced by edge-sharing with surrounding
139 For lambda comparable to typical ion-oxygen bond distances, investigations building on this multista
140 shorter pyrrole N-Fe bonds, and the Fe(IV)-O bond distance is 1.87 A, suggesting a single Fe(IV)-O bo
142 rize the metal oxidation state, metal-oxygen bond distance, metal-metal distance, and degree of disor
143 donation is substantiated by the intraligand bond distances (metrical oxidation state = -2.24(9)).
144 usters exhibit marked relaxations of the M-M bond distances, negative thermal expansion (NTE) with an
146 and experimental systems with respect to O-O bond distance, O-O stretching frequency, and O-O and M-O
148 toms preferentially share a gold atom with a bond distance of 0.194-0.196 nm and additionally bind to
149 o two other surface gold atoms with a larger bond distance of 0.203-0.213 nm, forming an Au-O-Au-O-Au
150 etween two [Me(2)NN]Ni fragments, with a N-O bond distance of 1.440(4) A in 1a that is significantly
152 X-II is an iron(IV) oxo species with an Fe-O bond distance of 1.68 angstrom, a K-edge pre-edge absorp
153 nce Raman, XANES, and EXAFS, showing an Mn-O bond distance of 1.69 angstrom with a resonance Raman ba
154 le electron, giving rise to an elongated C-C bond distance of 1.7 A; a similar lengthening of the C-C
156 ructure analysis shows a Ru horizontal lineO bond distance of 1.75 +/- 0.02 A, consistent with comput
157 Mn-Cr complex has an ultrashort metal-metal bond distance of 1.82 A, which is consistent with a quin
158 3d methylidene complex, featuring a V=CH(2) bond distance of 1.908(2) angstrom and a highly downfiel
162 of the [Mo(2)] units has a lengthened Mo-Mo bond distance of 2.151[1] A, as expected for one-electro
165 nar C(ipso)SnSnC(ipso) skeleton with a Sn-Sn bond distance of 2.6675(4) A and a Sn-Sn-C angle of 125.
166 ound to three rhodium atoms with an observed bond distance of 2.73 A and to two boron atoms at 2.10 A
169 dium atom bound to four rhodium atoms with a bond distance of about 2.73 A and a single rhodium atom
171 y short, average 1.7 A, relative to a single bond distance of approximately 1.8 A and are coordinated
172 binds with the aldehyde carbonyl in hydrogen bond distance of Asn-11, while in the wild type this fun
174 shown to result in hot structures with a CC bond distance of over 1.7 A, which is 0.2 A away from an
177 t position these side chains within hydrogen bond distance of the bound purine analogue, similar in p
178 peripheral amide substituent within hydrogen-bond distance of the iron first coordination sphere lead
179 groups do not appear to be correlated to the bond distance of the peptide bond or the peptide planari
184 Under supercritical conditions, the measured bond distances of Mn-OH2 and Mn-Br are 2.14 and 2.46 A,
185 ory-independent relationship between the C-O bond distances of the newly forming bonds and the isotop
189 icate that S128 and N187 are within hydrogen-bonding distance of 6PG in the E:6PG binary complex and
190 , Tyr(299) and Arg(307), are within hydrogen bonding distance of a carboxylate moiety of malonate.
191 at P2' in the inhibitor are within hydrogen-bonding distance of a carboxylate oxygen of Asp30 of the
192 n the 229 A structure and is within hydrogen bonding distance of Arg63 of the same subunit and Arg120
193 n indicated that Ser-1176 is within hydrogen bonding distance of Asp-1393 and the O4 atom of FAD and
194 resence of a buffer molecule within hydrogen bonding distance of Asp-34, implying a role for this res
195 oximately one water molecule within hydrogen-bonding distance of each charged group should be include
197 The phosphonate oxygens are within hydrogen bonding distance of four amino acid residues and two wat
199 ctures have shown Y(D) to be within hydrogen-bonding distance of histidine 189 in the D2 polypeptide.
200 rate, all four thiolates of DMSOR are within bonding distance of Mo, but after extended exposure to N
202 In addition, H186 is also within hydrogen-bonding distance of NADPH in the E:NADPH binary complex,
203 mologs or analogs in S17 are within hydrogen bonding distance of nucleotides in 16 S rRNA did not aff
205 y 75 degrees, bringing Lys-532 into hydrogen-bonding distance of one of the nonbridging phosphate oxy
206 angles to protein rungs and within hydrogen-bonding distance of protein, consistent with a structura
208 that arginine 181 (R181) is within hydrogen bonding distance of the 1-carboxylate of malate in the a
211 t likely a water molecule is within hydrogen-bonding distance of the bound ligand, which favors proto
212 states the phosphate ion is within hydrogen-bonding distance of the cofactor pyridoxal 5'-phosphate
213 nd cleavage reaction, and is within hydrogen bonding distance of the conserved active site lysine (Ly
214 e its epsilon-ammonium group within hydrogen-bonding distance of the ether oxygen of bound chorismate
215 ngle water molecule is found within hydrogen bonding distance of the ferroxidase site that bridges th
216 tions suggest that Arg-94 is within hydrogen bonding distance of the gamma-carboxylate of glutaryl-Co
218 he reaction mechanism; it is within hydrogen bonding distance of the hydroxyl group of serine and the
219 placing the Nepsilon2 atom of His447 out of bonding distance of the iron ( approximately 4.3 A).
222 e swings from a distant position to within H-bonding distance of the N5 atom upon CH(3)-H(4)folate bi
224 active site serine moves to within hydrogen bonding distance of the phenolic oxygen of the PLP cofac
225 protein, these residues are within hydrogen-bonding distance of the Sgamma of the cysteine ligands t
226 e p-hydroxyl group of HMA is within hydrogen-bonding distance of the side chain hydroxyl of a serine
227 the electrophilic Lys-12 is within hydrogen-bonding distance of the substrate's ketone oxygen, the b
228 The hydroxyl group of S16 is within hydrogen-bonding distance of the sulfur of bound GSH and is, in p
229 d at the dimer interface and within hydrogen-bonding distance of the W184 side chain on the other mon
230 ew internal water molecules (one in hydrogen-bonding distance of Y65) are found, and in the case of F
231 henylmethyl radicals forced to remain within bonding distances of highly reactive acyl radicals.
232 asing Lewis basicity (shortening of the Co-N bond distances) of the axial ligand on the N3(-) site.
235 ard-like behavior of the lattice parameters, bond distances, optical band gap energies, and sound vel
236 (0.85<R(XB) <0.99; R(XB) =normalized halogen bond distance parameter) and geometries about the sulfur
238 brium structures, vibrational amplitudes and bond distances play a central role in phenomena such as
239 al elongated main chain nitrogen to hydrogen bond distance positioning the hydrogen atom towards the
240 important coherent oscillations of the Fe-CO bond distance (predicted by recent quantum wavepacket dy
241 A strong correlation between the hydrogen-bond distance, R(HO), and the hydrogen-bond angle, theta
245 rings, we compare the HOMA indices based on bond distances, selected electron density properties in
246 ormation of hot ground-state structures with bond distances similar to those of the initial structure
247 degree of distortion is the metal-donor atom bond distance that induces nonideal bond angles due to t
248 l N(3-) anion results in (1) calculated Fe-N bond distances that are in very good agreement with the
249 /(2) ground states, X-ray data show two Co-P bond distances that are invariably shorter than a third
250 ve to the plane of the other atoms) and have bond distances that are somewhat different compared to t
251 similar UV-vis spectra and exhibit Ln-C(Cp') bond distances that are ~0.03 A longer than those in the
254 (linear Cl-M-M-Cl) with abnormally long M-Cl bond distances that, in turn, depend on the presence or
257 manifested as a strong response of the C-OR bond distance to the electron demand of the OR substitue
258 consistent with 3,5-F(2)Y(731) within the H-bond distance to Y(356)(*), whereas the second one is co
259 spectroscopy has the potential for analyzing bond distances to a precision of 0.02 A but is hampered
260 difference between the breaking and forming bond distances to the hydride ion, and a quasithermodyna
261 traints indicate that U23 is within hydrogen bonding distance to A27 consistent with the formation of
263 ned water molecule, which is within hydrogen bonding distance to an essential lysine residue (Lys97).
265 e(105) for a serine, located within hydrogen-bonding distance to Asp(22), would change the microenvir
266 of distal histidine 64 lies within hydrogen bonding distance to both the oxygen atom directly bonded
270 e its main chain carbonyl is within hydrogen-bonding distance to pyrrole ring nitrogens of the bilive
271 124 and Tyr 149 are located within hydrogen bonding distance to the 4'- and 3'-hydroxyl groups of th
272 e formation, a His22 residue within hydrogen bonding distance to the 6-(p-hydroxy)-phenyl group of th
273 In both cases, a single oxygen is within bonding distance to the active-site zinc ion, mimicking
275 3 of DNA polymerase beta are within hydrogen bonding distance to the bases of the incoming deoxynucle
277 170 were shown to be located within hydrogen bonding distance to the C-5 oxygen of the substrate, whi
280 ctive site residue, Y89, are within hydrogen bonding distance to the carboxylate of the substrate.
281 s placed this water molecule within hydrogen-bonding distance to the carboxylate side chain of glutam
284 ion of the residues that are within hydrogen bonding distance to the oxirane or phosphonate oxygens o
285 y conserved tyrosine located within hydrogen-bonding distance to TPQ has been explored by employing s
286 face of the cofactor and is within hydrogen-bonding distance to Y286, while C280 is located about 3.
287 transferase activity and lie within hydrogen bonding distances to the carboxyl and sulfo groups of th
291 ing the resulting general equation, the Cu-O bond distance was predicted to be approximately 1.80 A f
294 may result from the changes in metal-ligand bond distances when ligands are involved in intermolecul
295 re is a broad distribution of Cu-O and Cu-Cr bond distances, while other A-O distances acquire certai
296 utational studies which predict that the H-H bond distance will increase with temperature and will be
297 of the isoalloxazine ring is within hydrogen bonding distance with a hydroxyl group of 2,5-DiCHQ.
298 nsaturated nucleoside is within the hydrogen bonding distance with the amide backbone of Asp185, whic
299 he phenolic OH group is seen within hydrogen bonding distance with the base moieties of two template