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
11053 1qvk 6041 cing 1-original 1 AMBER distance NOE simple



################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRW (2.5 mM) bound to DPC micelles (50 mM)                #          
#    300 K, pH 6.3                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    20/08/2003                                                #
#                                                              #
################################################################



#####################  125 distance restraints  ########################

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

 &rst iat= 4, 2,
  r1= 1.79, r2= 2.19, r3= 3.19, r4= 3.59,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 26,
  r1= 2.13, r2= 2.53, r3= 3.53, r4= 3.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 50,
  r1= 2.69, r2= 3.09, r3= 6.09, r4= 6.49,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 6, 7, 0,
  r1= 0.86, r2= 1.26, r3= 4.02, r4= 4.42,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1HE   15
# 

 &rst iat= -1, 15,
  igr1= 6, 7, 0,
  r1= 1.44, r2= 1.84, r3= 4.6, r4= 5.0,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 6, 7, 0,
  r1= 0.79, r2= 1.19, r3= 3.95, r4= 4.35,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 6, 7, 0,
  r1= 0.68, r2= 1.08, r3= 3.84, r4= 4.24,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     3HE3  69
# 

 &rst iat= -1, 69,
  igr1= 6, 7, 0,
  r1= 3.41, r2= 3.81, r3= 6.57, r4= 6.97,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     3HZ3  67
# 

 &rst iat= -1, 67,
  igr1= 6, 7, 0,
  r1= 4.12, r2= 4.52, r3= 7.28, r4= 7.68,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HB2  6;      1HB3  7
# atom2:     6HB3  127
# 

 &rst iat= -1, 127,
  igr1= 6, 7, 0,
  r1= 1.95, r2= 2.35, r3= 6.87, r4= 7.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.11, r2= 1.51, r3= 4.27, r4= 4.67,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 1.2, r2= 1.6, r3= 4.36, r4= 4.76,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 1.06, r2= 1.46, r3= 4.22, r4= 4.62,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.23, r2= 1.63, r3= 4.39, r4= 4.79,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 28, 26,
  r1= 1.89, r2= 2.29, r3= 3.29, r4= 3.69,
  rk2= 50, rk3= 50,
 &end

# atom 1:     2HA   28
# atom 2:     3HD1  58
# 

 &rst iat= 28, 58,
  r1= 3.35, r2= 3.75, r3= 6.75, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 50,
  r1= 2.2, r2= 2.6, r3= 3.6, r4= 4.0,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.69, r2= 2.09, r3= 4.85, r4= 5.25,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 0.88, r2= 1.28, r3= 4.04, r4= 4.44,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HB2  30;      2HB3  31
# atom2:     3HD1  58
# 

 &rst iat= -1, 58,
  igr1= 30, 31, 0,
  r1= 0.69, r2= 1.09, r3= 5.85, r4= 6.25,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.4, r2= 1.8, r3= 4.56, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HD2  36;      2HD3  37
# atom2:     2HA   28
# 

 &rst iat= -1, 28,
  igr1= 36, 37, 0,
  r1= 2.89, r2= 3.29, r3= 6.05, r4= 6.45,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.0, r2= 1.4, r3= 4.16, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 1.81, r2= 2.21, r3= 4.97, r4= 5.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 1.53, r2= 1.93, r3= 4.69, r4= 5.09,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 1.42, r2= 1.82, r3= 4.58, r4= 4.98,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.155, r2= 1.555, r3= 4.315, r4= 4.715,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     2HG2  33;      2HG3  34
# atom2:     3HD1  58
# 

 &rst iat= -1, 58,
  igr1= 33, 34, 0,
  r1= 0.87, r2= 1.27, r3= 6.03, r4= 6.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 1.49, r2= 1.89, r3= 4.65, r4= 5.05,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 26, 2,
  r1= 2.29, r2= 2.69, r3= 3.69, r4= 4.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3HD1  58
# 

 &rst iat= 52, 58,
  r1= 1.04, r2= 1.44, r3= 5.44, r4= 5.84,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     3HE3  69
# 

 &rst iat= 52, 69,
  r1= 0.68, r2= 1.08, r3= 6.08, r4= 6.48,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 50,
  r1= 2.01, r2= 2.41, r3= 3.41, r4= 3.81,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 74,
  r1= 1.64, r2= 2.04, r3= 3.04, r4= 3.44,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB2  54
# atom 2:     3HD1  58
# 

 &rst iat= 54, 58,
  r1= 0.31, r2= 0.71, r3= 5.47, r4= 5.87,
  rk2= 50, rk3= 50,
 &end


# atom 1:     3HB2  54
# atom 2:     3HE3  69
# 

 &rst iat= 54, 69,
  r1= 0.07, r2= 0.47, r3= 5.23, r4= 5.63,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 54, 50,
  r1= 1.14, r2= 1.54, r3= 4.3, r4= 4.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 54, 74,
  r1= 1.64, r2= 2.04, r3= 4.8, r4= 5.2,
  rk2= 50, rk3= 50,
 &end


# atom 1:     3HB3  55
# atom 2:     3HD1  58
# 

 &rst iat= 55, 58,
  r1= 0.14, r2= 0.54, r3= 5.3, r4= 5.7,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HB3  55
# atom 2:     3HE3  69
# 

 &rst iat= 55, 69,
  r1= 0.87, r2= 1.27, r3= 5.03, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 55, 74,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HD1  58
# atom 2:     3HE1  60
# 

 &rst iat= 58, 60,
  r1= 1.88, r2= 2.28, r3= 3.28, r4= 3.68,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 50, 26,
  r1= 1.83, r2= 2.23, r3= 3.23, r4= 3.63,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 50, 74,
  r1= 2.6, r2= 3.0, r3= 4.0, r4= 4.4,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HZ3  67
# atom 2:     3HE3  69
# 

 &rst iat= 67, 69,
  r1= 1.71, r2= 2.11, r3= 3.11, r4= 3.51,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     3HE3  69
# 

 &rst iat= 76, 69,
  r1= 3.63, r2= 4.03, r3= 7.03, r4= 7.43,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4HD1  82
# 

 &rst iat= 76, 82,
  r1= 0.0, r2= 0.15, r3= 5.15, r4= 5.55,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   76
# atom 2:     4HE3  93
# 

 &rst iat= 76, 93,
  r1= 1.43, r2= 1.83, r3= 5.83, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 74,
  r1= 1.66, r2= 2.06, r3= 3.06, r4= 3.46,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 98,
  r1= 2.36, r2= 2.76, r3= 3.76, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 76, 122,
  r1= 2.95, r2= 3.35, r3= 6.35, r4= 6.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     3HE3  69
# 

 &rst iat= 78, 69,
  r1= 0.67, r2= 1.07, r3= 5.83, r4= 6.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 76,
  r1= 1.35, r2= 1.75, r3= 4.51, r4= 4.91,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB2  78
# atom 2:     4HD1  82
# 

 &rst iat= 78, 82,
  r1= 1.78, r2= 2.18, r3= 5.94, r4= 6.34,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 74,
  r1= 1.37, r2= 1.77, r3= 4.53, r4= 4.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 98,
  r1= 1.4, r2= 1.8, r3= 4.56, r4= 4.96,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 78, 122,
  r1= 2.78, r2= 3.18, r3= 5.94, r4= 6.34,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     3HE3  69
# 

 &rst iat= 79, 69,
  r1= 1.59, r2= 1.99, r3= 5.75, r4= 6.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 76,
  r1= 1.55, r2= 1.95, r3= 4.71, r4= 5.11,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HB3  79
# atom 2:     4HD1  82
# 

 &rst iat= 79, 82,
  r1= 1.59, r2= 1.99, r3= 5.75, r4= 6.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 74,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 98,
  r1= 1.12, r2= 1.52, r3= 4.28, r4= 4.68,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 79, 122,
  r1= 1.61, r2= 2.01, r3= 4.77, r4= 5.17,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HD1  82
# atom 2:     4HE1  84
# 

 &rst iat= 82, 84,
  r1= 1.68, r2= 2.08, r3= 3.08, r4= 3.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HD1  82
# atom 2:     4H    74
# 

 &rst iat= 82, 74,
  r1= 2.71, r2= 3.11, r3= 6.11, r4= 6.51,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 84, 87,
  r1= 1.93, r2= 2.33, r3= 3.33, r4= 3.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HE3  93
# atom 2:     4H    74
# 

 &rst iat= 93, 74,
  r1= 2.82, r2= 3.22, r3= 6.22, r4= 6.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     4HE3  93
# 

 &rst iat= 100, 93,
  r1= 3.28, r2= 3.68, r3= 5.68, r4= 6.08,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 100, 98,
  r1= 2.11, r2= 2.51, r3= 3.51, r4= 3.91,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   100
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 100, -1, 
  igr2= 130, 138, 0,
  r1= 1.93, r2= 2.33, r3= 7.63, r4= 8.03,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   100
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 100, -1, 
  igr2= 132, 136, 0,
  r1= 2.2, r2= 2.6, r3= 7.9, r4= 8.3,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   100
# atom 2:     6H    122
# 

 &rst iat= 100, 122,
  r1= 2.16, r2= 2.56, r3= 3.56, r4= 3.96,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  102
# atom 2:     4HE3  93
# 

 &rst iat= 102, 93,
  r1= 2.09, r2= 2.97, r3= 3.98, r4= 4.38,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 91,
  r1= 2.98, r2= 3.38, r3= 6.14, r4= 6.54,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 100,
  r1= 1.18, r2= 1.58, r3= 4.34, r4= 4.74,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= 102, -1, 
  igr2= 108, 109, 0,
  r1= 0.445, r2= 0.845, r3= 5.365, r4= 5.765,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 111,
  r1= 1.71, r2= 2.11, r3= 4.87, r4= 5.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, -1, 
  igr2= 105, 106, 0,
  r1= 0.135, r2= 0.535, r3= 5.055, r4= 5.455,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 98,
  r1= 1.22, r2= 1.62, r3= 4.38, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  102
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 102, -1, 
  igr2= 130, 138, 0,
  r1= 0.4, r2= 0.8, r3= 7.86, r4= 8.26,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, -1, 
  igr2= 132, 136, 0,
  r1= 1.84, r2= 2.24, r3= 9.3, r4= 9.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 102, 122,
  r1= 1.66, r2= 2.06, r3= 4.82, r4= 5.22,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     5HA   100
# 

 &rst iat= 103, 100,
  r1= 0.97, r2= 1.37, r3= 4.13, r4= 4.53,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     5HD2  108;      5HD3  109
# 

 &rst iat= 103, -1, 
  igr2= 108, 109, 0,
  r1= 0.37, r2= 0.77, r3= 5.29, r4= 5.69,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 103, 111,
  r1= 1.73, r2= 2.13, r3= 4.89, r4= 5.29,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 103, 98,
  r1= 1.46, r2= 1.86, r3= 4.62, r4= 5.02,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 103, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0.3, r3= 7.36, r4= 7.76,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  103
# pseudoatom 2:     6HE1  132;      6HE2  136
# 

 &rst iat= 103, -1, 
  igr2= 132, 136, 0,
  r1= 1.65, r2= 2.05, r3= 9.11, r4= 9.51,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  103
# atom 2:     6H    122
# 

 &rst iat= 103, 122,
  r1= 1.75, r2= 2.15, r3= 4.91, r4= 5.31,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 84,
  igr1= 108, 109, 0,
  r1= 3.325, r2= 3.725, r3= 6.485, r4= 6.885,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 87,
  igr1= 108, 109, 0,
  r1= 2.15, r2= 2.55, r3= 5.31, r4= 5.71,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5HA   100
# 

 &rst iat= -1, 100,
  igr1= 108, 109, 0,
  r1= 1.87, r2= 2.27, r3= 5.03, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 111,
  igr1= 108, 109, 0,
  r1= 1.045, r2= 1.445, r3= 4.205, r4= 4.605,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     4HE3  93
# 

 &rst iat= -1, 93,
  igr1= 108, 109, 0,
  r1= 1.22, r2= 1.62, r3= 4.38, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 91,
  igr1= 108, 109, 0,
  r1= 2.31, r2= 2.71, r3= 5.47, r4= 5.87,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  108;      5HD3  109
# atom2:     5H    98
# 

 &rst iat= -1, 98,
  igr1= 108, 109, 0,
  r1= 3.92, r2= 4.32, r3= 7.08, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 111, 84,
  r1= 2.57, r2= 2.97, r3= 3.97, r4= 4.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 84,
  igr1= 105, 106, 0,
  r1= 2.505, r2= 2.905, r3= 5.665, r4= 6.065,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     4HE3  93
# 

 &rst iat= -1, 93,
  igr1= 105, 106, 0,
  r1= 1.955, r2= 2.355, r3= 5.115, r4= 5.515,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 87,
  igr1= 105, 106, 0,
  r1= 3.09, r2= 3.49, r3= 6.25, r4= 6.65,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 100,
  igr1= 105, 106, 0,
  r1= 1.38, r2= 1.78, r3= 4.54, r4= 4.94,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  105;      5HG3  106
# atom2:     5HB3  103
# 

 &rst iat= -1, 103,
  igr1= 105, 106, 0,
  r1= 0.15, r2= 0.55, r3= 5.07, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 111,
  igr1= 105, 106, 0,
  r1= 1.345, r2= 1.745, r3= 4.505, r4= 4.905,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 98,
  igr1= 105, 106, 0,
  r1= 1.475, r2= 1.875, r3= 4.635, r4= 5.035,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 122,
  igr1= 105, 106, 0,
  r1= 3.8, r2= 4.2, r3= 6.96, r4= 7.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 91,
  igr1= 105, 106, 0,
  r1= 3.72, r2= 4.12, r3= 6.88, r4= 7.28,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    98
# atom 2:     4HE3  93
# 

 &rst iat= 98, 93,
  r1= 1.93, r2= 2.33, r3= 3.83, r4= 4.23,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 98, -1, 
  igr2= 132, 136, 0,
  r1= 0.63, r2= 1.03, r3= 6.33, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 98, 122,
  r1= 1.95, r2= 2.35, r3= 3.35, r4= 3.75,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 2,
  r1= 1.81, r2= 2.21, r3= 3.21, r4= 3.61,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 26,
  r1= 2.19, r2= 2.59, r3= 5.59, r4= 5.99,
  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= 0.09, r3= 5.39, r4= 5.79,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 124, 122,
  r1= 2.05, r2= 2.45, r3= 3.45, r4= 3.85,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  126
# atom 2:     1HA   4
# 

 &rst iat= 126, 4,
  r1= 1.63, r2= 2.03, r3= 4.79, r4= 5.19,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 126, 127,
  r1= 0, r2= 0, r3= 4.49, r4= 4.89,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  126
# pseudoatom 2:     6HD1  130;      6HD2  138
# 

 &rst iat= 126, -1, 
  igr2= 130, 138, 0,
  r1= 0, r2= 0, r3= 6.22, r4= 6.62,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 126, 122,
  r1= 0.92, r2= 1.32, r3= 4.08, r4= 4.48,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     1HA   4
# 

 &rst iat= 127, 4,
  r1= 2.94, r2= 3.34, r3= 6.1, r4= 6.5,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 127, 2,
  r1= 0.9, r2= 1.3, r3= 4.06, r4= 4.46,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 127, 26,
  r1= 0.71, r2= 1.11, r3= 5.87, r4= 6.27,
  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= 6.2, r4= 6.6,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  127
# atom 2:     6H    122
# 

 &rst iat= 127, 122,
  r1= 1.25, r2= 1.65, r3= 4.41, r4= 4.81,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 130, 138, 0,
  r1= 0.29, r2= 0.69, r3= 5.99, r4= 6.39,
  rk2= 50, rk3= 50,
 &end


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

 &rst iat= -1, 122,
  igr1= 130, 138, 0,
  r1= 0, r2= 0.2, r3= 5.5, r4= 5.9,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 122, 2,
  r1= 2.91, r2= 3.31, r3= 4.31, r4= 4.71,
  rk2= 50, rk3= 50,
 &end


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