NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype
5284 1h0q cing 1-original 4 AMBER distance NOE simple


#
# NMR restraints from MARDIGRAS calculations
#
#
# H2'1 1 H1' 1 2.14 2.9
 &rst iat= 25, 9 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.64, r2 = 2.14 , r3 = 2.9 , r4 = 3.4 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 1 H1' 1 2.96 4.0
 &rst iat= 23, 9 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.46, r2 = 2.96 , r3 = 4.0 , r4 = 4.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 1 H2'1 1 2.44 3.3
 &rst iat= 23, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.94, r2 = 2.44 , r3 = 3.3 , r4 = 3.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 1 H1' 1 2.87 3.88
 &rst iat= 12, 9 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.37, r2 = 2.87 , r3 = 3.88 , r4 = 4.38 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 1 H2'1 1 3.69 4.99
 &rst iat= 12, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.19, r2 = 3.69 , r3 = 4.99 , r4 = 5.49 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 1 H3' 1 1.88 2.54
 &rst iat= 12, 23 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.38, r2 = 1.88 , r3 = 2.54 , r4 = 3.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 1 H1' 1 4.65 7.29
 &rst iat= -1, 9 , igr1 = 31 , 32 , 33 , igr2 = 0 , 0 , 0 , 
 r1 = 4.15, r2 = 4.65 , r3 = 7.29 , r4 = 7.79 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 1 H2'1 1 5.5 8.43
 &rst iat= -1, 25 , igr1 = 31 , 32 , 33 , igr2 = 0 , 0 , 0 , 
 r1 = 5.0, r2 = 5.5 , r3 = 8.43 , r4 = 8.93 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 1 H3' 1 3.21 5.35
 &rst iat= -1, 23 , igr1 = 31 , 32 , 33 , igr2 = 0 , 0 , 0 , 
 r1 = 2.71, r2 = 3.21 , r3 = 5.35 , r4 = 5.85 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 2 H2'1 1 3.97 5.37
 &rst iat= 44, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.47, r2 = 3.97 , r3 = 5.37 , r4 = 5.87 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 2 H2'1 1 4.41 5.96
 &rst iat= 66, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.91, r2 = 4.41 , r3 = 5.96 , r4 = 6.46 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 2 H2'1 1 4.37 5.91
 &rst iat= 67, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.87, r2 = 4.37 , r3 = 5.91 , r4 = 6.41 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H1' 1 3.9 5.28
 &rst iat= 47, 9 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.4, r2 = 3.9 , r3 = 5.28 , r4 = 5.78 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H2'1 1 2.63 3.56
 &rst iat= 47, 25 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.13, r2 = 2.63 , r3 = 3.56 , r4 = 4.06 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H3' 1 3.09 4.18
 &rst iat= 47, 23 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.59, r2 = 3.09 , r3 = 4.18 , r4 = 4.68 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 M7 1 4.79 7.47
 &rst iat= 47, -1 , igr1 = 0 , 0 , 0 , igr2 = 31 , 32 , 33 , 
 r1 = 4.29, r2 = 4.79 , r3 = 7.47 , r4 = 7.97 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H1' 1 4.67 7.32
 &rst iat= -1, 9 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 4.17, r2 = 4.67 , r3 = 7.32 , r4 = 7.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H2'1 1 3.56 5.81
 &rst iat= -1, 25 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 3.06, r2 = 3.56 , r3 = 5.81 , r4 = 6.31 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H3' 1 2.73 4.69
 &rst iat= -1, 23 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 2.23, r2 = 2.73 , r3 = 4.69 , r4 = 5.19 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H6 1 3.23 5.37
 &rst iat= -1, 12 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 2.73, r2 = 3.23 , r3 = 5.37 , r4 = 5.87 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 2 H1' 1 4.18 6.15
 &rst iat= -1, 9 , igr1 = 39 , 40 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.68, r2 = 4.18 , r3 = 6.15 , r4 = 6.65 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 2 H2'1 1 2.59 4.0
 &rst iat= -1, 25 , igr1 = 39 , 40 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.09, r2 = 2.59 , r3 = 4.0 , r4 = 4.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 2 H1' 2 3.42 4.62
 &rst iat= 66, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.92, r2 = 3.42 , r3 = 4.62 , r4 = 5.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 2 H1' 2 3.32 4.49
 &rst iat= 67, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.82, r2 = 3.32 , r3 = 4.49 , r4 = 4.99 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 2 H1' 2 2.13 2.88
 &rst iat= 62, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.63, r2 = 2.13 , r3 = 2.88 , r4 = 3.38 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 2 H12 2 4.27 5.78
 &rst iat= 62, 67 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.77, r2 = 4.27 , r3 = 5.78 , r4 = 6.28 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H1' 2 3.26 4.41
 &rst iat= 47, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.76, r2 = 3.26 , r3 = 4.41 , r4 = 4.91 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H11 2 4.93 6.68
 &rst iat= 47, 66 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.43, r2 = 4.93 , r3 = 6.68 , r4 = 7.18 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H12 2 4.96 6.72
 &rst iat= 47, 67 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.46, r2 = 4.96 , r3 = 6.72 , r4 = 7.22 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 2 H2'1 2 3.6 4.87
 &rst iat= 47, 62 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.1, r2 = 3.6 , r3 = 4.87 , r4 = 5.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H1' 2 4.68 7.33
 &rst iat= -1, 44 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 4.18, r2 = 4.68 , r3 = 7.33 , r4 = 7.83 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 2 H2'1 2 5.3 8.16
 &rst iat= -1, 62 , igr1 = 50 , 51 , 52 , igr2 = 0 , 0 , 0 , 
 r1 = 4.8, r2 = 5.3 , r3 = 8.16 , r4 = 8.66 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 2 H1' 2 3.79 5.63
 &rst iat= -1, 44 , igr1 = 39 , 40 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.29, r2 = 3.79 , r3 = 5.63 , r4 = 6.13 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 2 H6 2 3.69 5.5
 &rst iat= -1, 47 , igr1 = 39 , 40 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.19, r2 = 3.69 , r3 = 5.5 , r4 = 6.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 M7 1 5.93 9.03
 &rst iat= 81, -1 , igr1 = 0 , 0 , 0 , igr2 = 31 , 32 , 33 , 
 r1 = 5.43, r2 = 5.93 , r3 = 9.03 , r4 = 9.53 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 3 H1' 2 5.19 7.03
 &rst iat= 78, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.69, r2 = 5.19 , r3 = 7.03 , r4 = 7.53 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 3 H2'1 2 3.88 5.25
 &rst iat= 78, 62 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.38, r2 = 3.88 , r3 = 5.25 , r4 = 5.75 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 3 H2'1 2 4.34 5.87
 &rst iat= 102, 62 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.84, r2 = 4.34 , r3 = 5.87 , r4 = 6.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H1' 2 4.46 6.04
 &rst iat= 81, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.96, r2 = 4.46 , r3 = 6.04 , r4 = 6.54 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H2'1 2 2.93 3.97
 &rst iat= 81, 62 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.43, r2 = 2.93 , r3 = 3.97 , r4 = 4.47 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H6 2 4.44 6.0
 &rst iat= 81, 47 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.94, r2 = 4.44 , r3 = 6.0 , r4 = 6.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 M7 2 4.86 7.58
 &rst iat= 81, -1 , igr1 = 0 , 0 , 0 , igr2 = 50 , 51 , 52 , 
 r1 = 4.36, r2 = 4.86 , r3 = 7.58 , r4 = 8.08 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 3 H1' 3 3.43 4.65
 &rst iat= 101, 78 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.93, r2 = 3.43 , r3 = 4.65 , r4 = 5.15 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 3 H1' 3 3.31 4.48
 &rst iat= 102, 78 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.81, r2 = 3.31 , r3 = 4.48 , r4 = 4.98 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 3 H1' 3 2.18 2.95
 &rst iat= 97, 78 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.68, r2 = 2.18 , r3 = 2.95 , r4 = 3.45 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H1' 3 3.79 5.12
 &rst iat= 81, 78 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.29, r2 = 3.79 , r3 = 5.12 , r4 = 5.62 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H11 3 5.49 7.42
 &rst iat= 81, 101 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.99, r2 = 5.49 , r3 = 7.42 , r4 = 7.92 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H12 3 5.14 6.95
 &rst iat= 81, 102 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.64, r2 = 5.14 , r3 = 6.95 , r4 = 7.45 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 3 H2'1 3 4.09 5.53
 &rst iat= 81, 97 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.59, r2 = 4.09 , r3 = 5.53 , r4 = 6.03 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 3 H8 3 4.37 6.42
 &rst iat= -1, 81 , igr1 = 73 , 74 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.87, r2 = 4.37 , r3 = 6.42 , r4 = 6.92 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 4 H2'1 3 3.35 4.53
 &rst iat= 113, 97 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.85, r2 = 3.35 , r3 = 4.53 , r4 = 5.03 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H2'1 3 2.87 3.88
 &rst iat= 116, 97 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.37, r2 = 2.87 , r3 = 3.88 , r4 = 4.38 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H8 3 4.82 6.53
 &rst iat= 116, 81 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.32, r2 = 4.82 , r3 = 6.53 , r4 = 7.03 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 4 H1' 4 5.22 7.06
 &rst iat= 125, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.72, r2 = 5.22 , r3 = 7.06 , r4 = 7.56 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 4 H1' 4 2.1 2.84
 &rst iat= 131, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.6, r2 = 2.1 , r3 = 2.84 , r4 = 3.34 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 4 H2 4 4.99 6.75
 &rst iat= 131, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.49, r2 = 4.99 , r3 = 6.75 , r4 = 7.25 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 4 H1' 4 3.01 4.08
 &rst iat= 129, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.51, r2 = 3.01 , r3 = 4.08 , r4 = 4.58 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 4 H2'1 4 2.23 3.02
 &rst iat= 129, 131 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.73, r2 = 2.23 , r3 = 3.02 , r4 = 3.52 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H1' 4 3.51 4.75
 &rst iat= 116, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.01, r2 = 3.51 , r3 = 4.75 , r4 = 5.25 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H12 4 4.84 6.55
 &rst iat= 116, 135 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.34, r2 = 4.84 , r3 = 6.55 , r4 = 7.05 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H2'1 4 3.92 5.3
 &rst iat= 116, 131 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.42, r2 = 3.92 , r3 = 5.3 , r4 = 5.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 4 H3' 4 2.23 3.02
 &rst iat= 116, 129 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.73, r2 = 2.23 , r3 = 3.02 , r4 = 3.52 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 4 H8 4 4.33 6.35
 &rst iat= -1, 116 , igr1 = 108 , 109 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.83, r2 = 4.33 , r3 = 6.35 , r4 = 6.85 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 5 H1' 4 5.23 7.08
 &rst iat= 147, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.73, r2 = 5.23 , r3 = 7.08 , r4 = 7.58 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 5 H2 4 2.35 3.18
 &rst iat= 147, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.85, r2 = 2.35 , r3 = 3.18 , r4 = 3.68 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 5 H2'1 4 3.56 4.82
 &rst iat= 147, 131 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.06, r2 = 3.56 , r3 = 4.82 , r4 = 5.32 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 5 H2'1 4 3.81 5.15
 &rst iat= 169, 131 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.31, r2 = 3.81 , r3 = 5.15 , r4 = 5.65 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 5 H2 4 4.07 5.5
 &rst iat= 165, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.57, r2 = 4.07 , r3 = 5.5 , r4 = 6.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H1' 4 4.17 5.64
 &rst iat= 150, 113 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.67, r2 = 4.17 , r3 = 5.64 , r4 = 6.14 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H2 4 4.56 6.17
 &rst iat= 150, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.06, r2 = 4.56 , r3 = 6.17 , r4 = 6.67 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H2'1 4 2.63 3.56
 &rst iat= 150, 131 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.13, r2 = 2.63 , r3 = 3.56 , r4 = 4.06 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H8 4 4.81 6.51
 &rst iat= 150, 116 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.31, r2 = 4.81 , r3 = 6.51 , r4 = 7.01 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H1' 4 5.0 7.76
 &rst iat= -1, 113 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 4.5, r2 = 5.0 , r3 = 7.76 , r4 = 8.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H2 4 5.69 8.7
 &rst iat= -1, 125 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 5.19, r2 = 5.69 , r3 = 8.7 , r4 = 9.2 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H2'1 4 3.65 5.93
 &rst iat= -1, 131 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 3.15, r2 = 3.65 , r3 = 5.93 , r4 = 6.43 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H8 4 3.39 5.59
 &rst iat= -1, 116 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 2.89, r2 = 3.39 , r3 = 5.59 , r4 = 6.09 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 5 H1' 5 3.45 4.66
 &rst iat= 170, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.95, r2 = 3.45 , r3 = 4.66 , r4 = 5.16 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 5 H1' 5 3.33 4.51
 &rst iat= 169, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.83, r2 = 3.33 , r3 = 4.51 , r4 = 5.01 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 5 H1' 5 2.1 2.84
 &rst iat= 165, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.6, r2 = 2.1 , r3 = 2.84 , r4 = 3.34 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 5 H1' 5 3.01 4.07
 &rst iat= 163, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.51, r2 = 3.01 , r3 = 4.07 , r4 = 4.57 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H1' 5 3.28 4.44
 &rst iat= 150, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.78, r2 = 3.28 , r3 = 4.44 , r4 = 4.94 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H11 5 4.68 6.33
 &rst iat= 150, 170 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.18, r2 = 4.68 , r3 = 6.33 , r4 = 6.83 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H12 5 4.88 6.61
 &rst iat= 150, 169 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.38, r2 = 4.88 , r3 = 6.61 , r4 = 7.11 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 5 H2'1 5 2.89 3.91
 &rst iat= 150, 165 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.39, r2 = 2.89 , r3 = 3.91 , r4 = 4.41 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H1' 5 4.79 7.48
 &rst iat= -1, 147 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 4.29, r2 = 4.79 , r3 = 7.48 , r4 = 7.98 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 5 H2'1 5 5.18 8.0
 &rst iat= -1, 165 , igr1 = 153 , 154 , 155 , igr2 = 0 , 0 , 0 , 
 r1 = 4.68, r2 = 5.18 , r3 = 8.0 , r4 = 8.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 6 H1' 5 5.17 7.0
 &rst iat= 181, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.67, r2 = 5.17 , r3 = 7.0 , r4 = 7.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H1' 5 3.82 5.16
 &rst iat= 184, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.32, r2 = 3.82 , r3 = 5.16 , r4 = 5.66 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H2'1 5 2.66 3.59
 &rst iat= 184, 165 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.16, r2 = 2.66 , r3 = 3.59 , r4 = 4.09 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H3' 5 2.86 3.87
 &rst iat= 184, 163 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.36, r2 = 2.86 , r3 = 3.87 , r4 = 4.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H6 5 4.08 5.52
 &rst iat= 184, 150 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.58, r2 = 4.08 , r3 = 5.52 , r4 = 6.02 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 M7 5 4.91 7.64
 &rst iat= 184, -1 , igr1 = 0 , 0 , 0 , igr2 = 153 , 154 , 155 , 
 r1 = 4.41, r2 = 4.91 , r3 = 7.64 , r4 = 8.14 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 6 H1' 6 2.79 3.77
 &rst iat= 204, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.29, r2 = 2.79 , r3 = 3.77 , r4 = 4.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 6 H1' 6 3.15 4.27
 &rst iat= 203, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.65, r2 = 3.15 , r3 = 4.27 , r4 = 4.77 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 6 H1' 6 4.7 6.36
 &rst iat= 193, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.2, r2 = 4.7 , r3 = 6.36 , r4 = 6.86 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 6 H1' 6 3.11 4.21
 &rst iat= 197, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.61, r2 = 3.11 , r3 = 4.21 , r4 = 4.71 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H1' 6 3.37 4.56
 &rst iat= 184, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.87, r2 = 3.37 , r3 = 4.56 , r4 = 5.06 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H11 6 4.19 5.66
 &rst iat= 184, 204 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.69, r2 = 4.19 , r3 = 5.66 , r4 = 6.16 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H12 6 5.09 6.88
 &rst iat= 184, 203 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.59, r2 = 5.09 , r3 = 6.88 , r4 = 7.38 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H2'1 6 3.51 4.75
 &rst iat= 184, 199 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.01, r2 = 3.51 , r3 = 4.75 , r4 = 5.25 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 6 H3' 6 2.1 2.84
 &rst iat= 184, 197 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.6, r2 = 2.1 , r3 = 2.84 , r4 = 3.34 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# Q5' 6 H8 6 4.05 5.98
 &rst iat= -1, 184 , igr1 = 176 , 177 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.55, r2 = 4.05 , r3 = 5.98 , r4 = 6.48 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 7 H1' 6 5.15 6.97
 &rst iat= 215, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.65, r2 = 5.15 , r3 = 6.97 , r4 = 7.47 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 7 H2 6 2.4 3.24
 &rst iat= 215, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.9, r2 = 2.4 , r3 = 3.24 , r4 = 3.74 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 7 H2 6 5.54 7.5
 &rst iat= 231, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.04, r2 = 5.54 , r3 = 7.5 , r4 = 8.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H1' 6 3.97 5.37
 &rst iat= 218, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.47, r2 = 3.97 , r3 = 5.37 , r4 = 5.87 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H2 6 5.12 6.92
 &rst iat= 218, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.62, r2 = 5.12 , r3 = 6.92 , r4 = 7.42 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H3' 6 3.19 4.32
 &rst iat= 218, 197 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.69, r2 = 3.19 , r3 = 4.32 , r4 = 4.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H8 6 4.02 5.44
 &rst iat= 218, 184 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.52, r2 = 4.02 , r3 = 5.44 , r4 = 5.94 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 7 H1' 6 5.01 7.78
 &rst iat= -1, 181 , igr1 = 221 , 222 , 223 , igr2 = 0 , 0 , 0 , 
 r1 = 4.51, r2 = 5.01 , r3 = 7.78 , r4 = 8.28 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 7 H2 6 5.83 8.89
 &rst iat= -1, 193 , igr1 = 221 , 222 , 223 , igr2 = 0 , 0 , 0 , 
 r1 = 5.33, r2 = 5.83 , r3 = 8.89 , r4 = 9.39 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 7 H3' 6 2.84 4.84
 &rst iat= -1, 197 , igr1 = 221 , 222 , 223 , igr2 = 0 , 0 , 0 , 
 r1 = 2.34, r2 = 2.84 , r3 = 4.84 , r4 = 5.34 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 7 H8 6 3.24 5.38
 &rst iat= -1, 184 , igr1 = 221 , 222 , 223 , igr2 = 0 , 0 , 0 , 
 r1 = 2.74, r2 = 3.24 , r3 = 5.38 , r4 = 5.88 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 7 H1' 7 3.49 4.72
 &rst iat= 237, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.99, r2 = 3.49 , r3 = 4.72 , r4 = 5.22 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 7 H1' 7 3.34 4.52
 &rst iat= 238, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.84, r2 = 3.34 , r3 = 4.52 , r4 = 5.02 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 7 H1' 7 1.92 2.6
 &rst iat= 233, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.42, r2 = 1.92 , r3 = 2.6 , r4 = 3.1 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 7 H1' 7 3.02 4.09
 &rst iat= 231, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.52, r2 = 3.02 , r3 = 4.09 , r4 = 4.59 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H1' 7 3.16 4.28
 &rst iat= 218, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.66, r2 = 3.16 , r3 = 4.28 , r4 = 4.78 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H11 7 4.41 5.97
 &rst iat= 218, 237 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.91, r2 = 4.41 , r3 = 5.97 , r4 = 6.47 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H12 7 4.73 6.39
 &rst iat= 218, 238 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.23, r2 = 4.73 , r3 = 6.39 , r4 = 6.89 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 7 H3' 7 1.71 2.32
 &rst iat= 218, 231 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.21, r2 = 1.71 , r3 = 2.32 , r4 = 2.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 7 H1' 7 4.99 7.75
 &rst iat= -1, 215 , igr1 = 221 , 222 , 223 , igr2 = 0 , 0 , 0 , 
 r1 = 4.49, r2 = 4.99 , r3 = 7.75 , r4 = 8.25 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 8 H1' 7 5.07 6.86
 &rst iat= 249, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.57, r2 = 5.07 , r3 = 6.86 , r4 = 7.36 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H1' 7 3.89 5.26
 &rst iat= 252, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.39, r2 = 3.89 , r3 = 5.26 , r4 = 5.76 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H2'1 7 2.42 3.27
 &rst iat= 252, 233 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.92, r2 = 2.42 , r3 = 3.27 , r4 = 3.77 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H3' 7 2.92 3.96
 &rst iat= 252, 231 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.42, r2 = 2.92 , r3 = 3.96 , r4 = 4.46 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H6 7 4.03 5.45
 &rst iat= 252, 218 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.53, r2 = 4.03 , r3 = 5.45 , r4 = 5.95 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 M7 7 4.93 7.67
 &rst iat= 252, -1 , igr1 = 0 , 0 , 0 , igr2 = 221 , 222 , 223 , 
 r1 = 4.43, r2 = 4.93 , r3 = 7.67 , r4 = 8.17 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 8 H1' 8 1.92 2.6
 &rst iat= 268, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.42, r2 = 1.92 , r3 = 2.6 , r4 = 3.1 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 8 H1' 8 3.03 4.1
 &rst iat= 266, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.53, r2 = 3.03 , r3 = 4.1 , r4 = 4.6 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 8 H2'1 8 2.3 3.12
 &rst iat= 266, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.8, r2 = 2.3 , r3 = 3.12 , r4 = 3.62 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H1' 8 3.36 4.54
 &rst iat= 252, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.86, r2 = 3.36 , r3 = 4.54 , r4 = 5.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H11 8 4.56 6.18
 &rst iat= 252, 272 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.06, r2 = 4.56 , r3 = 6.18 , r4 = 6.68 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H12 8 4.58 6.2
 &rst iat= 252, 273 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.08, r2 = 4.58 , r3 = 6.2 , r4 = 6.7 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H2'1 8 3.62 4.9
 &rst iat= 252, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.12, r2 = 3.62 , r3 = 4.9 , r4 = 5.4 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 8 H3' 8 1.98 2.68
 &rst iat= 252, 266 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.48, r2 = 1.98 , r3 = 2.68 , r4 = 3.18 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H2'1 7 5.61 8.59
 &rst iat= -1, 233 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 5.11, r2 = 5.61 , r3 = 8.59 , r4 = 9.09 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 9 H1' 8 5.88 7.96
 &rst iat= 284, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.38, r2 = 5.88 , r3 = 7.96 , r4 = 8.46 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 9 H2'1 8 3.83 5.18
 &rst iat= 284, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.33, r2 = 3.83 , r3 = 5.18 , r4 = 5.68 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 9 H3' 8 5.92 8.01
 &rst iat= 284, 266 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.42, r2 = 5.92 , r3 = 8.01 , r4 = 8.51 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 9 H2'1 8 3.67 4.97
 &rst iat= 305, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.17, r2 = 3.67 , r3 = 4.97 , r4 = 5.47 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 9 H2'1 8 3.83 5.18
 &rst iat= 306, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.33, r2 = 3.83 , r3 = 5.18 , r4 = 5.68 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 9 H2'1 8 4.63 6.26
 &rst iat= 300, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.13, r2 = 4.63 , r3 = 6.26 , r4 = 6.76 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 9 H2'1 8 3.18 4.3
 &rst iat= 298, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.68, r2 = 3.18 , r3 = 4.3 , r4 = 4.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H1' 8 3.92 5.3
 &rst iat= 287, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.42, r2 = 3.92 , r3 = 5.3 , r4 = 5.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H2'1 8 2.5 3.39
 &rst iat= 287, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.0, r2 = 2.5 , r3 = 3.39 , r4 = 3.89 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H3' 8 3.1 4.19
 &rst iat= 287, 266 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.6, r2 = 3.1 , r3 = 4.19 , r4 = 4.69 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H8 8 4.67 6.31
 &rst iat= 287, 252 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.17, r2 = 4.67 , r3 = 6.31 , r4 = 6.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H1' 8 4.85 7.56
 &rst iat= -1, 249 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 4.35, r2 = 4.85 , r3 = 7.56 , r4 = 8.06 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H2'1 8 3.52 5.76
 &rst iat= -1, 268 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 3.02, r2 = 3.52 , r3 = 5.76 , r4 = 6.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H3' 8 2.84 4.84
 &rst iat= -1, 266 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 2.34, r2 = 2.84 , r3 = 4.84 , r4 = 5.34 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H8 8 3.25 5.4
 &rst iat= -1, 252 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 2.75, r2 = 3.25 , r3 = 5.4 , r4 = 5.9 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H11 9 H1' 9 3.47 4.69
 &rst iat= 305, 284 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.97, r2 = 3.47 , r3 = 4.69 , r4 = 5.19 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H12 9 H1' 9 3.46 4.68
 &rst iat= 306, 284 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.96, r2 = 3.46 , r3 = 4.68 , r4 = 5.18 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 9 H1' 9 1.98 2.68
 &rst iat= 300, 284 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.48, r2 = 1.98 , r3 = 2.68 , r4 = 3.18 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 9 H1' 9 2.93 3.97
 &rst iat= 298, 284 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.43, r2 = 2.93 , r3 = 3.97 , r4 = 4.47 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H1' 9 3.22 4.35
 &rst iat= 287, 284 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.72, r2 = 3.22 , r3 = 4.35 , r4 = 4.85 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H11 9 4.67 6.32
 &rst iat= 287, 305 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.17, r2 = 4.67 , r3 = 6.32 , r4 = 6.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H12 9 4.65 6.3
 &rst iat= 287, 306 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.15, r2 = 4.65 , r3 = 6.3 , r4 = 6.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H2'1 9 3.0 4.06
 &rst iat= 287, 300 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.5, r2 = 3.0 , r3 = 4.06 , r4 = 4.56 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 9 H3' 9 1.73 2.34
 &rst iat= 287, 298 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.23, r2 = 1.73 , r3 = 2.34 , r4 = 2.84 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H1' 9 4.98 7.73
 &rst iat= -1, 284 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 4.48, r2 = 4.98 , r3 = 7.73 , r4 = 8.23 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H11 9 5.49 8.42
 &rst iat= -1, 305 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 4.99, r2 = 5.49 , r3 = 8.42 , r4 = 8.92 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H12 9 5.85 8.92
 &rst iat= -1, 306 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 5.35, r2 = 5.85 , r3 = 8.92 , r4 = 9.42 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H2'1 9 4.56 7.17
 &rst iat= -1, 300 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 4.06, r2 = 4.56 , r3 = 7.17 , r4 = 7.67 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# M7 9 H3' 9 2.79 4.78
 &rst iat= -1, 298 , igr1 = 307 , 308 , 309 , igr2 = 0 , 0 , 0 , 
 r1 = 2.29, r2 = 2.79 , r3 = 4.78 , r4 = 5.28 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 10 H1' 10 3.72 5.04
 &rst iat= 336, 319 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.22, r2 = 3.72 , r3 = 5.04 , r4 = 5.54 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 10 H1' 10 3.21 4.35
 &rst iat= 316, 319 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.71, r2 = 3.21 , r3 = 4.35 , r4 = 4.85 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 10 H1' 10 4.09 5.54
 &rst iat= 322, 319 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.59, r2 = 4.09 , r3 = 5.54 , r4 = 6.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 10 H5'1 10 3.36 4.54
 &rst iat= 322, 313 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.86, r2 = 3.36 , r3 = 4.54 , r4 = 5.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 10 H5'2 10 3.78 5.12
 &rst iat= 322, 314 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.28, r2 = 3.78 , r3 = 5.12 , r4 = 5.62 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 11 H3' 10 3.99 5.39
 &rst iat= 358, 336 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.49, r2 = 3.99 , r3 = 5.39 , r4 = 5.89 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H1' 10 4.02 5.44
 &rst iat= 356, 319 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.52, r2 = 4.02 , r3 = 5.44 , r4 = 5.94 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H2'1 10 3.5 4.74
 &rst iat= 356, 338 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.0, r2 = 3.5 , r3 = 4.74 , r4 = 5.24 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H3' 10 3.18 4.3
 &rst iat= 356, 336 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.68, r2 = 3.18 , r3 = 4.3 , r4 = 4.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H8 10 5.0 6.76
 &rst iat= 356, 322 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.5, r2 = 5.0 , r3 = 6.76 , r4 = 7.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 11 H1' 11 2.29 3.09
 &rst iat= 369, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.79, r2 = 2.29 , r3 = 3.09 , r4 = 3.59 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 11 H1' 11 2.74 3.71
 &rst iat= 367, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.24, r2 = 2.74 , r3 = 3.71 , r4 = 4.21 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 11 H1' 11 3.32 4.49
 &rst iat= 350, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.82, r2 = 3.32 , r3 = 4.49 , r4 = 4.99 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 11 H1' 11 4.89 6.62
 &rst iat= 358, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.39, r2 = 4.89 , r3 = 6.62 , r4 = 7.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 11 H3' 11 3.86 5.22
 &rst iat= 358, 367 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.36, r2 = 3.86 , r3 = 5.22 , r4 = 5.72 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 11 H1' 11 4.67 6.31
 &rst iat= 347, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.17, r2 = 4.67 , r3 = 6.31 , r4 = 6.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H1' 11 3.54 4.79
 &rst iat= 356, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.04, r2 = 3.54 , r3 = 4.79 , r4 = 5.29 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H2'1 11 3.54 4.79
 &rst iat= 356, 369 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.04, r2 = 3.54 , r3 = 4.79 , r4 = 5.29 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H3' 11 2.32 3.13
 &rst iat= 356, 367 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.82, r2 = 2.32 , r3 = 3.13 , r4 = 3.63 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H4' 11 3.63 4.9
 &rst iat= 356, 350 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.13, r2 = 3.63 , r3 = 4.9 , r4 = 5.4 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 11 H5'1 11 3.53 4.77
 &rst iat= 356, 347 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.03, r2 = 3.53 , r3 = 4.77 , r4 = 5.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H2 6 5.73 7.76
 &rst iat= 396, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.23, r2 = 5.73 , r3 = 7.76 , r4 = 8.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H1' 7 5.73 7.76
 &rst iat= 396, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.23, r2 = 5.73 , r3 = 7.76 , r4 = 8.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H2'1 7 5.37 7.27
 &rst iat= 396, 233 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.87, r2 = 5.37 , r3 = 7.27 , r4 = 7.77 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H1' 8 2.69 3.64
 &rst iat= 396, 249 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.19, r2 = 2.69 , r3 = 3.64 , r4 = 4.14 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H2'1 8 4.51 6.1
 &rst iat= 396, 268 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.01, r2 = 4.51 , r3 = 6.1 , r4 = 6.6 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 M7 9 5.71 8.72
 &rst iat= 396, -1 , igr1 = 0 , 0 , 0 , igr2 = 307 , 308 , 309 , 
 r1 = 5.21, r2 = 5.71 , r3 = 8.72 , r4 = 9.22 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 12 H1' 11 4.8 6.49
 &rst iat= 384, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.3, r2 = 4.8 , r3 = 6.49 , r4 = 6.99 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H1' 11 3.4 4.6
 &rst iat= 387, 353 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.9, r2 = 3.4 , r3 = 4.6 , r4 = 5.1 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H2'1 11 1.91 2.58
 &rst iat= 387, 369 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.41, r2 = 1.91 , r3 = 2.58 , r4 = 3.08 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H5 11 5.7 7.71
 &rst iat= 387, 358 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.2, r2 = 5.7 , r3 = 7.71 , r4 = 8.21 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H6 11 4.46 6.03
 &rst iat= 387, 356 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.96, r2 = 4.46 , r3 = 6.03 , r4 = 6.53 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 12 H1' 12 4.8 6.5
 &rst iat= 396, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.3, r2 = 4.8 , r3 = 6.5 , r4 = 7.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 12 H2 12 4.34 5.87
 &rst iat= 402, 396 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.84, r2 = 4.34 , r3 = 5.87 , r4 = 6.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 12 H1' 12 2.82 3.81
 &rst iat= 381, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.32, r2 = 2.82 , r3 = 3.81 , r4 = 4.31 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 12 H1' 12 4.35 5.88
 &rst iat= 378, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.85, r2 = 4.35 , r3 = 5.88 , r4 = 6.38 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H1' 12 3.54 4.78
 &rst iat= 387, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.04, r2 = 3.54 , r3 = 4.78 , r4 = 5.28 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H4' 12 3.3 4.46
 &rst iat= 387, 381 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.8, r2 = 3.3 , r3 = 4.46 , r4 = 4.96 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 12 H5'1 12 3.27 4.42
 &rst iat= 387, 378 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.77, r2 = 3.27 , r3 = 4.42 , r4 = 4.92 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 13 H2 6 5.23 7.07
 &rst iat= 417, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.73, r2 = 5.23 , r3 = 7.07 , r4 = 7.57 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 13 H2 6 5.42 7.33
 &rst iat= 432, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.92, r2 = 5.42 , r3 = 7.33 , r4 = 7.83 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 13 H1' 12 5.17 7.0
 &rst iat= 417, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.67, r2 = 5.17 , r3 = 7.0 , r4 = 7.5 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 13 H2 12 2.85 3.86
 &rst iat= 417, 396 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.35, r2 = 2.85 , r3 = 3.86 , r4 = 4.36 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 13 H2'1 12 3.84 5.2
 &rst iat= 417, 402 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.34, r2 = 3.84 , r3 = 5.2 , r4 = 5.7 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 13 H2 12 4.71 6.37
 &rst iat= 432, 396 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.21, r2 = 4.71 , r3 = 6.37 , r4 = 6.87 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 13 H2 12 5.24 7.09
 &rst iat= 430, 396 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.74, r2 = 5.24 , r3 = 7.09 , r4 = 7.59 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 13 H1' 12 5.38 7.28
 &rst iat= 414, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.88, r2 = 5.38 , r3 = 7.28 , r4 = 7.78 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 13 H1' 12 4.54 6.15
 &rst iat= 422, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.04, r2 = 4.54 , r3 = 6.15 , r4 = 6.65 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 13 H2 12 5.52 7.47
 &rst iat= 422, 396 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.02, r2 = 5.52 , r3 = 7.47 , r4 = 7.97 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 13 H8 12 4.81 6.5
 &rst iat= 422, 387 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.31, r2 = 4.81 , r3 = 6.5 , r4 = 7.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 13 H1' 12 5.4 7.3
 &rst iat= 411, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.9, r2 = 5.4 , r3 = 7.3 , r4 = 7.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 13 H8 12 5.86 7.93
 &rst iat= 411, 387 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.36, r2 = 5.86 , r3 = 7.93 , r4 = 8.43 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H1' 12 3.41 4.62
 &rst iat= 420, 384 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.91, r2 = 3.41 , r3 = 4.62 , r4 = 5.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H5'1 12 5.72 7.73
 &rst iat= 420, 378 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.22, r2 = 5.72 , r3 = 7.73 , r4 = 8.23 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H8 12 4.59 6.21
 &rst iat= 420, 387 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.09, r2 = 4.59 , r3 = 6.21 , r4 = 6.71 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 13 H1' 13 3.12 4.22
 &rst iat= 414, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.62, r2 = 3.12 , r3 = 4.22 , r4 = 4.72 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 13 H1' 13 4.73 6.4
 &rst iat= 422, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.23, r2 = 4.73 , r3 = 6.4 , r4 = 6.9 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 13 H2'1 13 4.92 6.66
 &rst iat= 422, 432 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.42, r2 = 4.92 , r3 = 6.66 , r4 = 7.16 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 13 H1' 13 3.92 5.3
 &rst iat= 411, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.42, r2 = 3.92 , r3 = 5.3 , r4 = 5.8 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H1' 13 3.2 4.32
 &rst iat= 420, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.7, r2 = 3.2 , r3 = 4.32 , r4 = 4.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H2'1 13 2.67 3.62
 &rst iat= 420, 432 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.17, r2 = 2.67 , r3 = 3.62 , r4 = 4.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H4' 13 3.1 4.19
 &rst iat= 420, 414 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.6, r2 = 3.1 , r3 = 4.19 , r4 = 4.69 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 13 H5'1 13 3.07 4.15
 &rst iat= 420, 411 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.57, r2 = 3.07 , r3 = 4.15 , r4 = 4.65 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H2 4 5.57 7.54
 &rst iat= 459, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.07, r2 = 5.57 , r3 = 7.54 , r4 = 8.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H1' 5 5.79 7.83
 &rst iat= 459, 147 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.29, r2 = 5.79 , r3 = 7.83 , r4 = 8.33 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H2'1 5 5.54 7.49
 &rst iat= 459, 165 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.04, r2 = 5.54 , r3 = 7.49 , r4 = 7.99 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 14 H2 6 3.19 4.32
 &rst iat= 447, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.69, r2 = 3.19 , r3 = 4.32 , r4 = 4.82 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H1' 6 2.34 3.17
 &rst iat= 459, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.84, r2 = 2.34 , r3 = 3.17 , r4 = 3.67 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H2 6 4.46 6.03
 &rst iat= 459, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.96, r2 = 4.46 , r3 = 6.03 , r4 = 6.53 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H2'1 6 4.27 5.77
 &rst iat= 459, 199 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.77, r2 = 4.27 , r3 = 5.77 , r4 = 6.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H3' 6 5.52 7.47
 &rst iat= 459, 197 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.02, r2 = 5.52 , r3 = 7.47 , r4 = 7.97 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H8 6 5.11 6.91
 &rst iat= 459, 184 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.61, r2 = 5.11 , r3 = 6.91 , r4 = 7.41 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 14 H2 6 5.02 6.8
 &rst iat= 465, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.52, r2 = 5.02 , r3 = 6.8 , r4 = 7.3 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H2 6 5.24 7.09
 &rst iat= 450, 193 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.74, r2 = 5.24 , r3 = 7.09 , r4 = 7.59 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 14 H1' 7 5.49 7.43
 &rst iat= 447, 215 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.99, r2 = 5.49 , r3 = 7.43 , r4 = 7.93 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 M7 7 5.71 8.72
 &rst iat= 459, -1 , igr1 = 0 , 0 , 0 , igr2 = 221 , 222 , 223 , 
 r1 = 5.21, r2 = 5.71 , r3 = 8.72 , r4 = 9.22 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 14 H1' 13 5.53 7.48
 &rst iat= 447, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.03, r2 = 5.53 , r3 = 7.48 , r4 = 7.98 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 14 H2'1 13 3.59 4.86
 &rst iat= 447, 432 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.09, r2 = 3.59 , r3 = 4.86 , r4 = 5.36 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H1' 13 3.05 4.13
 &rst iat= 450, 417 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.55, r2 = 3.05 , r3 = 4.13 , r4 = 4.63 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H2'1 13 1.84 2.48
 &rst iat= 450, 432 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.34, r2 = 1.84 , r3 = 2.48 , r4 = 2.98 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H5 13 5.25 7.1
 &rst iat= 450, 422 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.75, r2 = 5.25 , r3 = 7.1 , r4 = 7.6 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 14 H1' 14 4.79 6.48
 &rst iat= 459, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.29, r2 = 4.79 , r3 = 6.48 , r4 = 6.98 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 14 H1' 14 3.03 4.1
 &rst iat= 463, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.53, r2 = 3.03 , r3 = 4.1 , r4 = 4.6 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 14 H1' 14 4.03 5.45
 &rst iat= 441, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.53, r2 = 4.03 , r3 = 5.45 , r4 = 5.95 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'2 14 H1' 14 4.4 5.96
 &rst iat= 442, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.9, r2 = 4.4 , r3 = 5.96 , r4 = 6.46 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H1' 14 3.35 4.53
 &rst iat= 450, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.85, r2 = 3.35 , r3 = 4.53 , r4 = 5.03 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H3' 14 2.47 3.35
 &rst iat= 450, 463 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.97, r2 = 2.47 , r3 = 3.35 , r4 = 3.85 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H5'1 14 3.18 4.31
 &rst iat= 450, 441 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.68, r2 = 3.18 , r3 = 4.31 , r4 = 4.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 14 H5'2 14 4.58 6.2
 &rst iat= 450, 442 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.08, r2 = 4.58 , r3 = 6.2 , r4 = 6.7 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 15 H2 4 5.25 7.1
 &rst iat= 495, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.75, r2 = 5.25 , r3 = 7.1 , r4 = 7.6 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 15 H1' 6 5.19 7.02
 &rst iat= 480, 181 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.69, r2 = 5.19 , r3 = 7.02 , r4 = 7.52 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 15 H1' 14 5.47 7.4
 &rst iat= 480, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.97, r2 = 5.47 , r3 = 7.4 , r4 = 7.9 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 15 H2 14 2.86 3.87
 &rst iat= 480, 459 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.36, r2 = 2.86 , r3 = 3.87 , r4 = 4.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 15 H2 14 5.14 6.96
 &rst iat= 495, 459 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.64, r2 = 5.14 , r3 = 6.96 , r4 = 7.46 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 15 H2 14 5.64 7.62
 &rst iat= 493, 459 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.14, r2 = 5.64 , r3 = 7.62 , r4 = 8.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H1' 14 4.43 5.99
 &rst iat= 485, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.93, r2 = 4.43 , r3 = 5.99 , r4 = 6.49 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H2 14 5.49 7.43
 &rst iat= 485, 459 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.99, r2 = 5.49 , r3 = 7.43 , r4 = 7.93 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H2'1 14 3.12 4.22
 &rst iat= 485, 465 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.62, r2 = 3.12 , r3 = 4.22 , r4 = 4.72 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H3' 14 4.07 5.51
 &rst iat= 485, 463 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.57, r2 = 4.07 , r3 = 5.51 , r4 = 6.01 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 15 H1' 14 5.12 6.93
 &rst iat= 474, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.62, r2 = 5.12 , r3 = 6.93 , r4 = 7.43 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H1' 14 3.4 4.6
 &rst iat= 483, 447 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.9, r2 = 3.4 , r3 = 4.6 , r4 = 5.1 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H5'1 14 5.8 7.85
 &rst iat= 483, 441 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.3, r2 = 5.8 , r3 = 7.85 , r4 = 8.35 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 15 H1' 15 2.21 2.98
 &rst iat= 495, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.71, r2 = 2.21 , r3 = 2.98 , r4 = 3.48 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 15 H1' 15 2.84 3.85
 &rst iat= 493, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.34, r2 = 2.84 , r3 = 3.85 , r4 = 4.35 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 15 H1' 15 3.11 4.21
 &rst iat= 477, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.61, r2 = 3.11 , r3 = 4.21 , r4 = 4.71 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H1' 15 4.87 6.59
 &rst iat= 485, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.37, r2 = 4.87 , r3 = 6.59 , r4 = 7.09 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H2'1 15 4.58 6.19
 &rst iat= 485, 495 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.08, r2 = 4.58 , r3 = 6.19 , r4 = 6.69 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 15 H3' 15 3.71 5.02
 &rst iat= 485, 493 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.21, r2 = 3.71 , r3 = 5.02 , r4 = 5.52 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 15 H1' 15 3.76 5.09
 &rst iat= 474, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.26, r2 = 3.76 , r3 = 5.09 , r4 = 5.59 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H1' 15 3.39 4.59
 &rst iat= 483, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.89, r2 = 3.39 , r3 = 4.59 , r4 = 5.09 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H2'1 15 3.41 4.62
 &rst iat= 483, 495 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.91, r2 = 3.41 , r3 = 4.62 , r4 = 5.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H3' 15 2.36 3.19
 &rst iat= 483, 493 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.86, r2 = 2.36 , r3 = 3.19 , r4 = 3.69 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H4' 15 3.36 4.55
 &rst iat= 483, 477 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.86, r2 = 3.36 , r3 = 4.55 , r4 = 5.05 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 15 H5'1 15 3.12 4.22
 &rst iat= 483, 474 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.62, r2 = 3.12 , r3 = 4.22 , r4 = 4.72 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 16 H2 4 2.88 3.9
 &rst iat= 510, 125 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.38, r2 = 2.88 , r3 = 3.9 , r4 = 4.4 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5 16 H5 15 4.09 5.54
 &rst iat= 515, 485 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.59, r2 = 4.09 , r3 = 5.54 , r4 = 6.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H1' 15 3.4 4.6
 &rst iat= 513, 480 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.9, r2 = 3.4 , r3 = 4.6 , r4 = 5.1 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H2'1 15 2.04 2.76
 &rst iat= 513, 495 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.54, r2 = 2.04 , r3 = 2.76 , r4 = 3.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H6 15 4.5 6.08
 &rst iat= 513, 483 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.0, r2 = 4.5 , r3 = 6.08 , r4 = 6.58 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 16 H1' 16 2.11 2.86
 &rst iat= 526, 510 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.61, r2 = 2.11 , r3 = 2.86 , r4 = 3.36 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 16 H1' 16 3.53 4.77
 &rst iat= 504, 510 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.03, r2 = 3.53 , r3 = 4.77 , r4 = 5.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H3' 16 2.05 2.77
 &rst iat= 513, 524 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.55, r2 = 2.05 , r3 = 2.77 , r4 = 3.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H4' 16 3.11 4.21
 &rst iat= 513, 507 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.61, r2 = 3.11 , r3 = 4.21 , r4 = 4.71 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H6 16 H5'1 16 3.09 4.19
 &rst iat= 513, 504 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.59, r2 = 3.09 , r3 = 4.19 , r4 = 4.69 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 17 H1' 2 5.4 7.31
 &rst iat= 553, 44 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.9, r2 = 5.4 , r3 = 7.31 , r4 = 7.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 17 H2'1 2 5.33 7.21
 &rst iat= 553, 62 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.83, r2 = 5.33 , r3 = 7.21 , r4 = 7.71 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 17 H1' 3 2.59 3.51
 &rst iat= 553, 78 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.09, r2 = 2.59 , r3 = 3.51 , r4 = 4.01 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 17 H2'1 3 4.52 6.11
 &rst iat= 553, 97 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.02, r2 = 4.52 , r3 = 6.11 , r4 = 6.61 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 17 H1' 16 5.73 7.75
 &rst iat= 541, 510 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.23, r2 = 5.73 , r3 = 7.75 , r4 = 8.25 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 17 H2'1 16 3.99 5.4
 &rst iat= 541, 526 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.49, r2 = 3.99 , r3 = 5.4 , r4 = 5.9 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 17 H2'1 16 4.21 5.69
 &rst iat= 557, 526 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.71, r2 = 4.21 , r3 = 5.69 , r4 = 6.19 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H1' 16 3.18 4.31
 &rst iat= 544, 510 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.68, r2 = 3.18 , r3 = 4.31 , r4 = 4.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H2'1 16 1.93 2.61
 &rst iat= 544, 526 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.43, r2 = 1.93 , r3 = 2.61 , r4 = 3.11 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H6 16 4.01 5.42
 &rst iat= 544, 513 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.51, r2 = 4.01 , r3 = 5.42 , r4 = 5.92 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2 17 H1' 17 4.96 6.71
 &rst iat= 553, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.46, r2 = 4.96 , r3 = 6.71 , r4 = 7.21 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 17 H2 17 4.56 6.17
 &rst iat= 559, 553 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.06, r2 = 4.56 , r3 = 6.17 , r4 = 6.67 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 17 H1' 17 3.07 4.15
 &rst iat= 557, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.57, r2 = 3.07 , r3 = 4.15 , r4 = 4.65 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 17 H3' 17 3.52 4.76
 &rst iat= 535, 557 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.02, r2 = 3.52 , r3 = 4.76 , r4 = 5.26 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'2 17 H1' 17 4.15 5.61
 &rst iat= 536, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.65, r2 = 4.15 , r3 = 5.61 , r4 = 6.11 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H1' 17 3.36 4.55
 &rst iat= 544, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.86, r2 = 3.36 , r3 = 4.55 , r4 = 5.05 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H2'1 17 2.92 3.95
 &rst iat= 544, 559 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.42, r2 = 2.92 , r3 = 3.95 , r4 = 4.45 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H3' 17 2.49 3.37
 &rst iat= 544, 557 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.99, r2 = 2.49 , r3 = 3.37 , r4 = 3.87 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 17 H5'1 17 3.32 4.5
 &rst iat= 544, 535 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.82, r2 = 3.32 , r3 = 4.5 , r4 = 5.0 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 18 H2 17 3.6 4.87
 &rst iat= 574, 553 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.1, r2 = 3.6 , r3 = 4.87 , r4 = 5.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H1' 18 H2'1 17 3.92 5.31
 &rst iat= 574, 559 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.42, r2 = 3.92 , r3 = 5.31 , r4 = 5.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 18 H2 17 5.63 7.62
 &rst iat= 593, 553 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 5.13, r2 = 5.63 , r3 = 7.62 , r4 = 8.12 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 18 H1' 17 5.0 6.77
 &rst iat= 591, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.5, r2 = 5.0 , r3 = 6.77 , r4 = 7.27 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 18 H2 17 5.33 7.22
 &rst iat= 591, 553 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.83, r2 = 5.33 , r3 = 7.22 , r4 = 7.72 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 18 H1' 17 4.86 6.57
 &rst iat= 571, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.36, r2 = 4.86 , r3 = 6.57 , r4 = 7.07 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 18 H3' 17 5.35 7.24
 &rst iat= 571, 557 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.85, r2 = 5.35 , r3 = 7.24 , r4 = 7.74 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 18 H1' 17 4.84 6.54
 &rst iat= 568, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.34, r2 = 4.84 , r3 = 6.54 , r4 = 7.04 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 18 H8 17 4.96 6.71
 &rst iat= 568, 544 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.46, r2 = 4.96 , r3 = 6.71 , r4 = 7.21 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H1' 17 3.68 4.98
 &rst iat= 577, 541 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.18, r2 = 3.68 , r3 = 4.98 , r4 = 5.48 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H2'1 17 2.12 2.87
 &rst iat= 577, 559 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.62, r2 = 2.12 , r3 = 2.87 , r4 = 3.37 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H3' 17 3.15 4.26
 &rst iat= 577, 557 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.65, r2 = 3.15 , r3 = 4.26 , r4 = 4.76 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H8 17 4.38 5.92
 &rst iat= 577, 544 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.88, r2 = 4.38 , r3 = 5.92 , r4 = 6.42 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H2'1 18 H1' 18 2.44 3.31
 &rst iat= 593, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.94, r2 = 2.44 , r3 = 3.31 , r4 = 3.81 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H3' 18 H1' 18 3.05 4.13
 &rst iat= 591, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.55, r2 = 3.05 , r3 = 4.13 , r4 = 4.63 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H4' 18 H1' 18 2.71 3.67
 &rst iat= 571, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.21, r2 = 2.71 , r3 = 3.67 , r4 = 4.17 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'1 18 H1' 18 4.62 6.25
 &rst iat= 568, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 4.12, r2 = 4.62 , r3 = 6.25 , r4 = 6.75 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H5'2 18 H1' 18 4.1 5.55
 &rst iat= 569, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.6, r2 = 4.1 , r3 = 5.55 , r4 = 6.05 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H1' 18 3.46 4.68
 &rst iat= 577, 574 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.96, r2 = 3.46 , r3 = 4.68 , r4 = 5.18 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H2'1 18 2.52 3.41
 &rst iat= 577, 593 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.02, r2 = 2.52 , r3 = 3.41 , r4 = 3.91 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H3' 18 2.41 3.26
 &rst iat= 577, 591 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 1.91, r2 = 2.41 , r3 = 3.26 , r4 = 3.76 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H4' 18 3.94 5.33
 &rst iat= 577, 571 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.44, r2 = 3.94 , r3 = 5.33 , r4 = 5.83 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H5'1 18 3.65 4.93
 &rst iat= 577, 568 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 3.15, r2 = 3.65 , r3 = 4.93 , r4 = 5.43 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end

# H8 18 H5'2 18 3.48 4.71
 &rst iat= 577, 569 , igr1 = 0 , 0 , 0 , igr2 = 0 , 0 , 0 , 
 r1 = 2.98, r2 = 3.48 , r3 = 4.71 , r4 = 5.21 , ir6=1,
 rk2 = 50.0, rk3 = 50.0, &end



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