R₁

R₂

Donor

N_f

d

d(C=S)

ρ

φ

θ

ρ ≥ 90˚

X

X

C

14,435

2.87 (0.10)

1.67 (0.02)

145 (16)

120 (27)

37 (24)

N

6030

2.50 (0.17)

1.68 (0.02)

157 (15)

108 (12)

25 (22)

O

760

2.40 (0.20)

1.69 (0.02)

156 (17)

103 (13)

37 (24)

ρ ≥ 120˚

X

X

C

13,477

2.87 (0.10)

1.67 (0.02)

147 (14)

119 (27)

37 (24)

N

5873

2.49 (0.16)

1.68 (0.02)

158 (14)

107 (12)

25 (22)

O

722

2.38 (0.17)

1.69 (0.02)

159 (14)

103 (13)

37 (24)

N

N

C

7850

2.86 (0.10)

1.68 (0.02)

147 (14)

119 (27)

38 (24)

N

4834

2.49 (0.16)

1.69 (0.02)

159 (13)

108 (11)

25 (22)

O

495

2.37 (0.17)

1.69 (0.02)

158 (14)

103 (12)

37 (23)

N³

N³

C

7468

2.86 (0.10)

1.68 (0.02)

147 (14)

119 (27)

38 (24)

N

4691

2.49 (0.16)

1.69 (0.02)

159 (13)

108 (11)

25 (22)

O

477

2.37 (0.17)

1.69 (0.02)

158 (14)

103 (12)

37 (23)

N

C

C

2132

2.87 (0.10)

1.66 (0.02)

146 (14)

119 (25)

37 (23)

N

510

2.52 (0.16)

1.67 (0.02)

156 (15)

108 (12)

26 (22)

O

65

2.37 (0.16)

1.68 (0.02)

159 (13)

103 (12)

37 (25)

N³

C

C

2076

2.87 (0.10)

1.66 (0.02)

146 (14)

119 (25)

37 (23)

N

506

2.52 (0.16)

1.67 (0.02)

156 (15)

109 (12)

26 (22)

O

56

2.36 (0.19)

1.68 (0.02)

160 (12)

104 (10)

37 (25)

C

C

C

228

2.87 (0.10)

1.67 (0.03)

148 (15)

119 (27)

35 (23)

N

27

2.45 (0.23)

1.69 (0.02)

156 (15)

104 (14)

31 (23)

O

17

2.39 (0.19)

1.67 (0.02)

158 (18)

104 (17)

26 (20)

C³

C³

C

164

2.86 (0.10)

1.68 (0.03)

147 (15)

119 (27)

34 (23)

N

24

2.45 (0.22)

1.69 (0.02)

156 (15)

104 (14)

32 (24)

O

17

2.39 (0.19)

1.67 (0.02)

158 (18)

104 (17)

26 (20)