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. 2020 Sep 2;5(36):22739–22749. doi: 10.1021/acsomega.0c01551

Table 1. Structural and Topological Parameters of ρBCP(r) in the Various H···B BCPs Detected in Mur–Residue Pairs Were Computed at the M06-2X/6-31G** Levela.

proton donor proton acceptor H-bond d ∠ ρBCP ∇2ρBCP HBCP |EHB|
Mur Thr75 O24–H24···Oγ1 2.03 124.67 0.0220 0.0733 –0.0204 25.84
Mur Asn190 C10–H102···O 2.67 131.61 0.0066 0.0235 –0.0034 5.53
Mur Asn190 C19–H192···Oδ1 2.78 119.48 0.0049 0.0208 –0.0024 4.38
Mur Asn190 N20–H201···Oδ1 2.29 136.40 0.0117 0.0432 –0.0087 12.33
Mur Asp193 C11–H111···O 2.58 151.00 0.0075 0.0251 –0.0042 6.46
Mur Asp193 C35–H35···Oδ1 2.69 115.71 0.0067 0.0259 –0.0030 5.47
Mur Asp193 C22–H22···Oδ2 2.32 130.01 0.0148 0.0455 –0.0111 14.67
Mur Asp193 N20–H202···Oδ2 2.37 121.00 0.0127 0.0444 –0.0092 12.94
Mur Asp193 C19–H191···Oδ2 2.30 119.09 0.0169 0.0550 –0.0127 17.13
Mur Asp196 N30–H30···Oδ1 1.38 157.28 0.1033 0.1891 –0.1794 177.72
Mur Phe262 C37–H37···Cε2 2.43 154.11 0.0129 0.0397 –0.0064 9.90
Mur Ser268 N20–H201···Oγ 2.21 123.86 0.0155 0.0557 –0.0127 17.23
Mur Ala321 N47–H47···O 1.45 124.07 0.0821 0.3493 –0.1132 137.31
Mur Ala321 N50–H50···O 2.22 118.87 0.0175 0.0606 –0.0145 19.29
Mur His325 C64–H641···Nδ1 2.59 147.73 0.0095 0.0273 –0.0051 7.46
Lys70 Mur Nζ–Hζ2···O33 1.76 156.86 0.0361 0.1168 –0.0274 36.72
Gly194 Mur Cα–Hα2···O26 1.84 138.81 0.0371 0.1356 –0.0340 44.60
Gly194 Mur Cα–Hα2···N28 2.18 129.54 0.0209 0.0836 –0.0152 22.43
Asp196 Mur Cα–Hα···O32 2.50 163.44 0.0113 0.0322 –0.0078 10.33
Gly194 Mur Cα–Hα3···O42 2.66 133.49 0.0068 0.0245 –0.0034 5.69
Asn255 Mur Nδ2–Hδ22···O32 2.34 165.74 0.0098 0.0322 –0.0072 9.84
Phe262 Mur Cβ–Hβ3···O23 2.32 164.71 0.0136 0.0406 –0.0105 13.67
Phe262 Mur Cβ–Hβ3···O24 2.57 122.42 0.0092 0.0330 –0.0056 8.53
Gly264 Mur N–H···O23 1.56 127.07 0.0621 0.2736 –0.0712 92.26
Gln305 Mur Nε2–Hε21···O56 1.59 117.42 0.0596 0.3020 –0.0657 90.50
Ala321 Mur N–H···H50–N50 1.91   0.0127 0.0500 –0.0079 12.39
Pro322 Mur Cδ−Hδ2···O45 2.14 129.96 0.0193 0.0661 –0.0150 20.35
a

H-bond length (d) in angstrom (Å), H-bond angle (∠) in degree (°). Whole ρBCP, ∇2ρBCP, and HBCP parameters are in atomic units (a.u.). |EHB| is in kJ/mol.