Compound

1

2

3

1

2

3

C1-C3

1.507 (4)

1.520 (1)

1.512 (1)

C4-C5

1.440 (4)

1.439 (1)

1.438 (2)

C5-C6

1.352 (4)

1.368 (1)

1.368 (2)

C6-C7

1.401 (4)

1.419 (1)

1.408 (2)

C7-C8

1.335 (4)

1.356 (1)

1.357 (2)

N1-C1

1.351 (4)

1.371 (1)

1.367 (1)

N1-C2

1.391 (3)

1.397 (1)

1.396 (1)

N2-C2

1.374 (3)

1.380 (1)

1.382 (1)

N2-C3

1.454 (3)

1.452 (1)

1.449 (1)

N3-C4

1.276 (3)

1.286 (1)

1.287 (2)

N2-N3

1.367 (3)

1.359 (1)

1.361 (1)

N4-C8

1.416 (3)

1.426 (1)

1.414 (1)

O1-C1

1.205 (3)

1.212 (1)

1.214 (1)

O2-C2

1.196 (3)

1.207 (1)

1.205 (1)

O3-C5

1.369 (3)

1.375 (1)

1.368 (1)

O3-C8

1.357 (3)

1.356 (1)

1.357 (1)

O4-N4

1.219 (3)

1.227 (1)

1.229 (1)

O5-N4

1.224 (3)

1.235 (1)

1.236 (1)

C1-N1-C2

113.7 (2)

112.60 (8)

112.48 (9)

C2-N2-C3

113.4 (2)

112.76 (8)

112.49 (9)

C4-N3-N2

117.2 (2)

115.93 (9)

114.93 (9)

C5-C6-C7

107.2 (2)

106.65 (9)

107.20 (1)

C6-C5-O3

110.5 (2)

110.73 (9)

110.61 (1)

C6-C5-C4

132.5 (3)

130.15 (9)

128.53 (1)

C7-C8-N4

131.7 (2)

130.93 (9)

129.84 (1)

C7-C8-O3

113.0 (2)

113.11 (9)

113.29 (1)

C8-O3-C5

104.1 (2)

104.58 (8)

104.40 (8)

C8-C7-C6

105.2 (2)

104.93 (9)

104.50 (1)

N1-C1-C3

107.3 (2)

107.03 (8)

107.20 (9)

N2-C2-N1

104.6 (2)

105.94 (9)

105.89 (9)

N2-C3-C1

100.9 (2)

101.64 (8)

101.84 (8)

N3-N2-C2

119.2 (2)

119.94 (8)

121.11 (9)

N3-N2-C3

127.1 (2)

127.18 (8)

126.36 (9)

N3-C4-C5

119.4 (2)

120.44 (9)

122.20 (1)

O1-C1-C3

126.2 (3)

126.33 (9)

125.55 (1)

O1-C1-N1

126.5 (3)

126.64 (1)

127.24 (1)

O2-C2-N1

126.8 (2)

126.43 (1)

126.74 (1)

O2-C2-N3

128.6 (2)

127.64 (1)

127.36 (1)

O3-C5-C4

116.9 (2)

119.11 (9)

120.86 (1)

O3-C8-N4

115.3 (2)

115.95 (9)

116.87 (9)

O4-N4-O5

124.6 (2)

124.73 (9)

124.60 (1)

O4-N4-C8

119.1 (2)

118.77 (9)

119.20 (1)

O5-N4-C8

116.3 (2)

116.50 (9)

116.20 (1)