NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing stage position program type subtype subsubtype
11059 1qvl 6041 cing 1-original 1 AMBER distance NOE simple



################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRW (2.5 mM) bound to SDS micelles (25 mM)                #          
#    300 K, pH 4.5                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    20/08/2003                                                #
#                                                              #
################################################################


##############  136 distance restraints  ####################

# atom 1:     1HA   4
# atom 2:     1HE   15
# 

 &rst iat= 4, 15,
  r1= 4.38, r2= 4.68, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     1H1   2
# 

 &rst iat= 4, 2,
  r1= 2.13, r2= 2.43, r3= 3.03, r4= 3.33,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     2H    26
# 

 &rst iat= 4, 26,
  r1= 2.75, r2= 3.05, r3= 3.65, r4= 3.95,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HA   4
# atom 2:     3H    50
# 

 &rst iat= 4, 50,
  r1= 4.19, r2= 4.49, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1HA   4
# 

 &rst iat= 6, 4,
  r1= 1.72, r2= 2.02, r3= 4.38, r4= 4.68,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     1HD2  12;      1HD3  13
# 

 &rst iat= 6, -1, 
  igr2= 12, 13, 0,
  r1= 0.94, r2= 1.24, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1HE   15
# 

 &rst iat= 6, 15,
  r1= 1.98, r2= 2.28, r3= 4.64, r4= 4.94,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     1H1   2
# 

 &rst iat= 6, 2,
  r1= 1.25, r2= 1.55, r3= 3.91, r4= 4.21,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     2H    26
# 

 &rst iat= 6, 26,
  r1= 1.35, r2= 1.65, r3= 4.01, r4= 4.31,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     3HZ3  67
# 

 &rst iat= 6, 67,
  r1= 3.47, r2= 3.77, r3= 6.13, r4= 6.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HA   4
# 

 &rst iat= 7, 4,
  r1= 1.65, r2= 1.95, r3= 4.31, r4= 4.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HB2  6
# 

 &rst iat= 7, 6,
  r1= 0, r2= 0.02, r3= 4.14, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     1HD2  12;      1HD3  13
# 

 &rst iat= 7, -1, 
  igr2= 12, 13, 0,
  r1= 0.905, r2= 1.205, r3= 5.325, r4= 5.625,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1HE   15
# 

 &rst iat= 7, 15,
  r1= 2.32, r2= 2.62, r3= 4.98, r4= 5.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     1H1   2
# 

 &rst iat= 7, 2,
  r1= 1.49, r2= 1.79, r3= 4.15, r4= 4.45,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     2H    26
# 

 &rst iat= 7, 26,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     3HZ3  67
# 

 &rst iat= 7, 67,
  r1= 3.5, r2= 3.8, r3= 6.16, r4= 6.46,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.615, r2= 1.915, r3= 4.275, r4= 4.575,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 12, 13, 0,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HE   15
# atom 2:     1H1   2
# 

 &rst iat= 15, 2,
  r1= 3.84, r2= 4.14, r3= 4.74, r4= 5.04,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 2.0, r2= 2.3, r3= 4.66, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HB2  6
# 

 &rst iat= -1, 6,
  igr1= 9, 10, 0,
  r1= 0.575, r2= 0.875, r3= 4.995, r4= 5.295,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HB3  7
# 

 &rst iat= -1, 7,
  igr1= 9, 10, 0,
  r1= 0.29, r2= 0.59, r3= 4.71, r4= 5.01,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.585, r2= 1.885, r3= 4.245, r4= 4.545,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 9, 10, 0,
  r1= 3.11, r2= 3.41, r3= 5.77, r4= 6.07,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 9, 10, 0,
  r1= 4.02, r2= 4.32, r3= 6.68, r4= 6.98,
  rk2= 50, rk3= 50,
 &end


# atom 1:     2HA   28
# atom 2:     2HE   39
# 

 &rst iat= 28, 39,
  r1= 3.94, r2= 4.24, r3= 4.84, r4= 5.14,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     2H    26
# 

 &rst iat= 28, 26,
  r1= 2.4, r2= 2.7, r3= 3.3, r4= 3.6,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     3H    50
# 

 &rst iat= 28, 50,
  r1= 2.83, r2= 3.13, r3= 3.73, r4= 4.03,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 30, 31, 0,
  r1= 3.93, r2= 4.23, r3= 6.59, r4= 6.89,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.59, r2= 1.89, r3= 4.25, r4= 4.55,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 30, 31, 0,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 1.18, r2= 1.48, r3= 3.84, r4= 4.14,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HE1  60
# 

 &rst iat= -1, 60,
  igr1= 30, 31, 0,
  r1= 3.61, r2= 3.91, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 30, 31, 0,
  r1= 2.81, r2= 3.11, r3= 5.47, r4= 5.77,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.38, r2= 1.68, r3= 4.04, r4= 4.34,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.28, r2= 1.58, r3= 3.94, r4= 4.24,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 3.27, r2= 3.57, r3= 5.93, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HH2  65
# 

 &rst iat= -1, 65,
  igr1= 36, 37, 0,
  r1= 3.51, r2= 3.81, r3= 6.17, r4= 6.47,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HZ2  63
# 

 &rst iat= -1, 63,
  igr1= 36, 37, 0,
  r1= 3.52, r2= 3.82, r3= 6.18, r4= 6.48,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 36, 37, 0,
  r1= 3.21, r2= 3.51, r3= 5.87, r4= 6.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HE   39
# atom 2:     2H    26
# 

 &rst iat= 39, 26,
  r1= 4.39, r2= 4.69, r3= 5.29, r4= 5.59,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 33, 34, 0,
  r1= 3.89, r2= 4.19, r3= 6.55, r4= 6.85,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 1.9, r2= 2.2, r3= 4.56, r4= 4.86,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2HE   39
# 

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 1.3, r2= 1.6, r3= 3.96, r4= 4.26,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.13, r2= 1.43, r3= 3.79, r4= 4.09,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HE1  60
# 

 &rst iat= -1, 60,
  igr1= 33, 34, 0,
  r1= 4.19, r2= 4.49, r3= 6.85, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 33, 34, 0,
  r1= 3.53, r2= 3.83, r3= 6.19, r4= 6.49,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 1.88, r2= 2.18, r3= 4.54, r4= 4.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3H    50
# 

 &rst iat= 52, 50,
  r1= 2.52, r2= 2.82, r3= 3.42, r4= 3.72,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     4H    74
# 

 &rst iat= 52, 74,
  r1= 1.88, r2= 2.18, r3= 2.78, r4= 3.08,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     6H    122
# 

 &rst iat= 52, 122,
  r1= 5.2, r2= 5.5, r3= 6.1, r4= 6.4,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     3H    50
# 

 &rst iat= 54, 50,
  r1= 1.51, r2= 1.81, r3= 4.17, r4= 4.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     4H    74
# 

 &rst iat= 54, 74,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     3H    50
# 

 &rst iat= 55, 50,
  r1= 1.19, r2= 1.49, r3= 3.85, r4= 4.15,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     4H    74
# 

 &rst iat= 55, 74,
  r1= 1.78, r2= 2.08, r3= 4.44, r4= 4.74,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HE1  60
# atom 2:     3HZ2  63
# 

 &rst iat= 60, 63,
  r1= 2.33, r2= 2.63, r3= 3.23, r4= 3.53,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HE3  69
# atom 2:     4H    74
# 

 &rst iat= 69, 74,
  r1= 3.78, r2= 4.08, r3= 4.68, r4= 4.98,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     1H1   2
# 

 &rst iat= 50, 2,
  r1= 3.65, r2= 3.95, r3= 4.55, r4= 4.85,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     2H    26
# 

 &rst iat= 50, 26,
  r1= 2.03, r2= 2.33, r3= 2.93, r4= 3.23,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3H    50
# atom 2:     4H    74
# 

 &rst iat= 50, 74,
  r1= 3.42, r2= 3.72, r3= 4.32, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4H    74
# 

 &rst iat= 76, 74,
  r1= 1.8, r2= 2.1, r3= 2.7, r4= 3.0,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     5H    98
# 

 &rst iat= 76, 98,
  r1= 3.05, r2= 3.35, r3= 3.95, r4= 4.25,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     6H    122
# 

 &rst iat= 76, 122,
  r1= 4.12, r2= 4.42, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     3H    50
# 

 &rst iat= 78, 50,
  r1= 2.56, r2= 2.86, r3= 5.22, r4= 5.52,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HA   76
# 

 &rst iat= 78, 76,
  r1= 1.65, r2= 1.95, r3= 4.31, r4= 4.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HB3  79
# 

 &rst iat= 78, 79,
  r1= 0, r2= 0.02, r3= 4.14, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4H    74
# 

 &rst iat= 78, 74,
  r1= 1.52, r2= 1.82, r3= 4.18, r4= 4.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     5H    98
# 

 &rst iat= 78, 98,
  r1= 1.79, r2= 2.09, r3= 4.45, r4= 4.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     6H    122
# 

 &rst iat= 78, 122,
  r1= 2.88, r2= 3.18, r3= 5.54, r4= 5.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     3H    50
# 

 &rst iat= 79, 50,
  r1= 2.7, r2= 3.0, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HA   76
# 

 &rst iat= 79, 76,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HZ3  91
# 

 &rst iat= 79, 91,
  r1= 4.14, r2= 4.44, r3= 6.8, r4= 7.1,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4H    74
# 

 &rst iat= 79, 74,
  r1= 1.68, r2= 1.98, r3= 4.34, r4= 4.64,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     5H    98
# 

 &rst iat= 79, 98,
  r1= 1.3, r2= 1.6, r3= 3.96, r4= 4.26,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HB3  79
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 79, -1, 
  igr2= 132, 136, 0,
  r1= 1.55, r2= 1.85, r3= 8.51, r4= 8.81,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     6H    122
# 

 &rst iat= 79, 122,
  r1= 1.76, r2= 2.06, r3= 4.42, r4= 4.72,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HE1  84
# atom 2:     4HZ2  87
# 

 &rst iat= 84, 87,
  r1= 2.16, r2= 2.46, r3= 3.06, r4= 3.36,
  rk2= 50, rk3= 50,
 &end


# atom 1:     5HA   100
# atom 2:     5HE   111
# 

 &rst iat= 100, 111,
  r1= 4.08, r2= 4.38, r3= 4.98, r4= 5.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     5H    98
# 

 &rst iat= 100, 98,
  r1= 2.47, r2= 2.77, r3= 3.37, r4= 3.67,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HH2  89
# 

 &rst iat= 102, 89,
  r1= 3.98, r2= 4.28, r3= 6.64, r4= 6.94,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HZ2  87
# 

 &rst iat= 102, 87,
  r1= 4.63, r2= 4.93, r3= 7.29, r4= 7.59,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HZ3  91
# 

 &rst iat= 102, 91,
  r1= 2.91, r2= 3.21, r3= 5.57, r4= 5.87,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5HA   100
# 

 &rst iat= 102, 100,
  r1= 1.54, r2= 1.84, r3= 4.2, r4= 4.5,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     5HD2  108;      5HD3  109
# 

 &rst iat= 102, -1, 
  igr2= 108, 109, 0,
  r1= 0.715, r2= 1.015, r3= 5.135, r4= 5.435,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5HE   111
# 

 &rst iat= 102, 111,
  r1= 2.43, r2= 2.73, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     5HG2  105;      5HG3  106
# 

 &rst iat= 102, -1, 
  igr2= 105, 106, 0,
  r1= 0.425, r2= 0.725, r3= 4.845, r4= 5.145,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     5H    98
# 

 &rst iat= 102, 98,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 102, -1, 
  igr2= 132, 136, 0,
  r1= 2.4, r2= 2.7, r3= 9.36, r4= 9.66,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     6H    122
# 

 &rst iat= 102, 122,
  r1= 2.4, r2= 2.7, r3= 5.06, r4= 5.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5HE   111
# 

 &rst iat= 103, 111,
  r1= 2.34, r2= 2.64, r3= 5.0, r4= 5.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5H    98
# 

 &rst iat= 103, 98,
  r1= 2.44, r2= 2.74, r3= 5.1, r4= 5.4,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HE1  84
# 

 &rst iat= -1, 84,
  igr1= 108, 109, 0,
  r1= 4.02, r2= 4.32, r3= 6.68, r4= 6.98,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HH2  89
# 

 &rst iat= -1, 89,
  igr1= 108, 109, 0,
  r1= 2.7, r2= 3.0, r3= 5.36, r4= 5.66,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HZ2  87
# 

 &rst iat= -1, 87,
  igr1= 108, 109, 0,
  r1= 2.21, r2= 2.51, r3= 4.87, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HZ3  91
# 

 &rst iat= -1, 91,
  igr1= 108, 109, 0,
  r1= 3.63, r2= 3.93, r3= 6.29, r4= 6.59,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5HE   111
# 

 &rst iat= -1, 111,
  igr1= 108, 109, 0,
  r1= 1.43, r2= 1.73, r3= 4.09, r4= 4.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HE   111
# atom 2:     4HE1  84
# 

 &rst iat= 111, 84,
  r1= 3.16, r2= 3.46, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HE   111
# atom 2:     4HZ2  87
# 

 &rst iat= 111, 87,
  r1= 2.69, r2= 2.99, r3= 3.59, r4= 3.89,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HE1  84
# 

 &rst iat= -1, 84,
  igr1= 105, 106, 0,
  r1= 2.825, r2= 3.125, r3= 5.485, r4= 5.785,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HH2  89
# 

 &rst iat= -1, 89,
  igr1= 105, 106, 0,
  r1= 4.54, r2= 4.84, r3= 7.2, r4= 7.5,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HZ2  87
# 

 &rst iat= -1, 87,
  igr1= 105, 106, 0,
  r1= 3.505, r2= 3.805, r3= 6.165, r4= 6.465,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HZ3  91
# 

 &rst iat= -1, 91,
  igr1= 105, 106, 0,
  r1= 3.835, r2= 4.135, r3= 6.495, r4= 6.795,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HA   100
# 

 &rst iat= -1, 100,
  igr1= 105, 106, 0,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HE   111
# 

 &rst iat= -1, 111,
  igr1= 105, 106, 0,
  r1= 1.81, r2= 2.11, r3= 4.47, r4= 4.77,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5H    98
# 

 &rst iat= -1, 98,
  igr1= 105, 106, 0,
  r1= 1.83, r2= 2.13, r3= 4.49, r4= 4.79,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     6H    122
# 

 &rst iat= -1, 122,
  igr1= 105, 106, 0,
  r1= 3.76, r2= 4.06, r3= 6.42, r4= 6.72,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     6HZ   134
# 

 &rst iat= -1, 134,
  igr1= 105, 106, 0,
  r1= 4.42, r2= 4.72, r3= 7.08, r4= 7.38,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4HZ3  91
# 

 &rst iat= 98, 91,
  r1= 4.1, r2= 4.4, r3= 5.0, r4= 5.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4H    74
# 

 &rst iat= 98, 74,
  r1= 4.05, r2= 4.35, r3= 4.95, r4= 5.25,
  rk2= 50, rk3= 50,
 &end

# atom1:     5H    98
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 98, -1, 
  igr2= 130, 138, 0,
  r1= 1.71, r2= 2.01, r3= 6.91, r4= 7.21,
  rk2= 50, rk3= 50,
 &end

# atom1:     5H    98
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 98, -1, 
  igr2= 132, 136, 0,
  r1= 2.81, r2= 3.11, r3= 8.01, r4= 8.31,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     6H    122
# 

 &rst iat= 98, 122,
  r1= 2.23, r2= 2.53, r3= 3.13, r4= 3.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     1H1   2
# 

 &rst iat= 124, 2,
  r1= 2.19, r2= 2.49, r3= 3.09, r4= 3.39,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     2H    26
# 

 &rst iat= 124, 26,
  r1= 4.89, r2= 5.19, r3= 5.79, r4= 6.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     3H    50
# 

 &rst iat= 124, 50,
  r1= 4.37, r2= 4.67, r3= 5.27, r4= 5.57,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HA   124
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 124, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0.19, r3= 5.09, r4= 5.39,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HA   124
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 124, -1, 
  igr2= 132, 136, 0,
  r1= 0.82, r2= 1.12, r3= 6.02, r4= 6.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   124
# atom 2:     6H    122
# 

 &rst iat= 124, 122,
  r1= 2.34, r2= 2.64, r3= 3.24, r4= 3.54,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     1H1   2
# 

 &rst iat= 126, 2,
  r1= 1.29, r2= 1.59, r3= 3.95, r4= 4.25,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     2H    26
# 

 &rst iat= 126, 26,
  r1= 1.66, r2= 1.96, r3= 4.32, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     6HB3  127
# 

 &rst iat= 126, 127,
  r1= 0, r2= 0.3, r3= 4.42, r4= 4.72,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  126
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 126, -1, 
  igr2= 132, 136, 0,
  r1= 0.02, r2= 0.32, r3= 6.98, r4= 7.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     6H    122
# 

 &rst iat= 126, 122,
  r1= 1.18, r2= 1.48, r3= 3.84, r4= 4.14,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     1H1   2
# 

 &rst iat= 127, 2,
  r1= 0.9, r2= 1.2, r3= 3.56, r4= 3.86,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     2H    26
# 

 &rst iat= 127, 26,
  r1= 1.94, r2= 2.24, r3= 4.6, r4= 4.9,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     3H    50
# 

 &rst iat= 127, 50,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  127
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 127, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0, r3= 6.11, r4= 6.41,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  127
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 127, -1, 
  igr2= 132, 136, 0,
  r1= 0.22, r2= 0.52, r3= 7.18, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  130;      6HD2  138
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 130, 138, 0,
  r1= 1.16, r2= 1.46, r3= 6.36, r4= 6.66,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  130;      6HD2  138
# atom2:     6H    122
# 

 &rst iat= -1, 122,
  igr1= 130, 138, 0,
  r1= 0.31, r2= 0.61, r3= 5.51, r4= 5.81,
  rk2= 50, rk3= 50,
 &end



# atom 1:     4HH2  89                  
# atom 2:     4HE1  84
# 

 &rst iat= 89, 84,
  r1= 3.41, r2= 3.81, r3= 6.41, r4= 6.81,
  rk2= 60, rk3= 60,
 &end

# atom 1:     1H1   2                  
# atom 2:     2H    26
# 

 &rst iat= 2, 26,
  r1= 1.81, r2= 2.21, r3= 3.81, r4= 4.21,
  rk2= 60, rk3= 60,
 &end

# atom 1:     1H1   2                     
# atom 2:     6H    122
# 

 &rst iat= 2, 122,
  r1= 2.12, r2= 2.52, r3= 4.12, r4= 4.52,
  rk2= 60, rk3= 60,
 &end

# atom 1:     4HE3   93                      
# atom 2:     6H    122
# 

 &rst iat= 93, 122,
  r1= 2.6, r2= 3.1, r3= 3.7, r4= 4.1,
  rk2= 60, rk3= 60,
 &end


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