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Table 2 Geometry of complexes 1 and 2 (X and degree)

From: The Role of Salt Bridge Formation in Glucagon: An Experimental and Theoretical Study of Glucagon Analogs and Peptide Fragments of Glucagon

Bond Lengths
  1a 1b 2a 2b
N1-H1′ 1.874 1.905
H1-O1′ 1.601 1.579
H2-O2′ 2.000 1.924
N1C1 1.467 1.488 1.465 1.481
C1C2 1.525 1.524 1.524 1.524
C2C3 1.531 1.533 1.530 1.531
C3C4 1.533 1.532 1.533 1.529
C4C5 1.537 1.533 1.537 1.530
C5C6 1.516 1.520 1.516 1.506
C5N2 1.455 1.455 1.455 1.454
C6O1 1.186 1.187 1.191 1.158
C5H5 1.088 1.094 1.088 1.091
H1′O1′ 0.975 0.973
O1′C1′ 1.314 1.235 1.315 1.252
O2′C1′ 1.198 1.255 1.195 1.252
C1′C2′ 1.512 1.525 1.510 1.523
C2′C3′ 1.529 1.543 1.525 1.529
C3′C4′ 1.525 1.520 1.531 1.564
C4′O3′ 1.182 1.192
C3′N1′ 1.447 1.446
C3′H3′ 1.091 1.092
C4′N1′ 1.448 1.453
C4′C5′ 1.523 1.511
C5′O3′ 1.188 1.188
C4′H4′ 1.094 1.090
C5′H5′ 1.092 1.095
Bond Angles
  1a 1b 2a 2b
O1′H1′N1 174.56 173.23
O1′ H1N1 155.48 157.07
O2′H2N1 123.12 128.23
N1C1C2 110.60 111.47 110.52 110.19
C1C2C3 112.93 114.42 112.69 113.84
C2C3C4 111.79 111.48 111.60 112.27
C3C4C5 115.85 114.92 116.06 114.70
C4C5C6 111.09 112.05 111.60 112.13
C5C6O1 123.54 123.91 123.20 123.58
C4C5N2 110.07 111.43 110.53 111.91
H1′O1′C1′ 110.67 110.35
O1′C1′C2′ 112.19 117.23 112.70 116.9
H1O1′C1 102.90 102.74
H2O2′C1′ 108.11 107.79
C1′C2′C3′ 114.03 109.44 112.17 112.83
C2′C3′C4′ 111.89 110.08 112.82 112.85
C3′C4′C5′ 110.70 111.88
C2′C3′N1′ 111.89 110.99
C3′C4′O3′ 123.45 123.47
C3′C4′N1′ 111.36 107.17
C4′C5′O3′ 123.38 124.77
Dihedral Angles
  1a 1b 2a 2b
C1′O1′H1′N1′ −125.13 −174.78
H1′N1C1C2 −57.80 64.07
N1C1C2C3 −171.44 −57.19 −175.88 −57.68
C1C2C3C4 −171.86 −171.05 −171.02 −175.22
C2C3C4C5 −164.96 −170.46 −168.36 −170.69
C3C4C5N2 64.46 60.71 64.04 60.50
C3C4C5C6 − 57.05 − 60.80 − 55.40 − 61.14
O1C6C5C4 −105.96 − 36.14 −110.99 − 36.14
O1′C1′C2′C3′ 173.50 88.73 168.60 − 124.74
C1′C2′C3′C4′ − 62.28 − 55.99 178.51 − 174.62
C1′C2′C3′N1′ 66.80 70.98
C2′C3′C4′O3′ −105.96 125.21
C2′C3′C4′N1′ − 67.04 −151.19
C2′C3′C4′C5′ 165.86 82.78
C3′C4′C5′O3′ 141.56 119.78