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
12114 1ski 6170 cing 1-original 1 AMBER distance NOE simple



################################################################
#                                                              #
#    AMBER6 restraint file                                     #
#    CRY (2.5 mM) bound to DPC micelles (50 mM)                #          
#    300 K, pH 6.3                                             #                
#    80 ms NOESY                                               #               
#--------------------------------------------------------------#
#    Christian Appelt                                          #
#    FMP Berlin, Germany                                       #
#    15/12/2003                                                #
#                                                              #
################################################################



#####################  124 distance restraints  ########################

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

 &rst iat= 4, 15,
  r1= 4.5, r2= 4.8, r3= 5.4, r4= 5.7,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 2,
  r1= 2.11, r2= 2.41, r3= 3.01, r4= 3.31,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 4, 26,
  r1= 1.87, r2= 2.17, r3= 3.77, r4= 4.07,
  rk2= 50, rk3= 50,
 &end


# atom1:     1HA   4
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 4, -1, 
  igr2= 124, 132, 0,
  r1= 2.49, r2= 2.79, r3= 7.69, r4= 7.99,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 4,
  r1= 1.92, r2= 2.22, r3= 4.58, r4= 4.88,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 7,
  r1= 0, r2= 0, r3= 4.09, r4= 4.39,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, -1, 
  igr2= 12, 13, 0,
  r1= 0.49, r2= 0.79, r3= 4.91, r4= 5.21,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 15,
  r1= 2.47, r2= 2.77, r3= 5.13, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 2,
  r1= 1.56, r2= 1.86, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     2HA   28
# 

 &rst iat= 6, 28,
  r1= 3.63, r2= 3.93, r3= 6.29, r4= 6.59,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 6, 26,
  r1= 1.37, r2= 1.67, r3= 4.03, r4= 4.33,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 6, -1, 
  igr2= 58, 67, 0,
  r1= 0.37, r2= 0.67, r3= 7.33, r4= 7.63,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB2  6
# atom 2:     3H    50
# 

 &rst iat= 6, 50,
  r1= 2.5, r2= 2.8, r3= 5.16, r4= 5.46,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB2  6
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 6, -1, 
  igr2= 124, 132, 0,
  r1= 0.57, r2= 0.87, r3= 7.53, r4= 7.83,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 4,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, -1, 
  igr2= 12, 13, 0,
  r1= 0.65, r2= 0.95, r3= 5.07, r4= 5.37,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 15,
  r1= 2.15, r2= 2.45, r3= 4.81, r4= 5.11,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 2,
  r1= 1.79, r2= 2.09, r3= 4.45, r4= 4.75,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     2HA   28
# 

 &rst iat= 7, 28,
  r1= 3.78, r2= 4.08, r3= 6.44, r4= 6.74,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 7, 26,
  r1= 1.24, r2= 1.54, r3= 3.9, r4= 4.2,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 7, -1, 
  igr2= 58, 67, 0,
  r1= 0.77, r2= 1.07, r3= 7.73, r4= 8.03,
  rk2= 50, rk3= 50,
 &end

# atom 1:     1HB3  7
# atom 2:     3H    50
# 

 &rst iat= 7, 50,
  r1= 2.53, r2= 2.83, r3= 5.19, r4= 5.49,
  rk2= 50, rk3= 50,
 &end

# atom1:     1HB3  7
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 7, -1, 
  igr2= 124, 132, 0,
  r1= 1.26, r2= 1.56, r3= 8.22, r4= 8.52,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HD2  12;      1HD3  13
# atom2:     1HA   4
# 

 &rst iat= -1, 4,
  igr1= 12, 13, 0,
  r1= 2.47, r2= 2.77, r3= 5.13, r4= 5.43,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 12, 13, 0,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 4,
  igr1= 9, 10, 0,
  r1= 1.82, r2= 2.12, r3= 4.48, r4= 4.78,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 6,
  igr1= 9, 10, 0,
  r1= 0.31, r2= 0.61, r3= 4.73, r4= 5.03,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 7,
  igr1= 9, 10, 0,
  r1= 0.31, r2= 0.61, r3= 4.73, r4= 5.03,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 15,
  igr1= 9, 10, 0,
  r1= 1.56, r2= 1.86, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 2,
  igr1= 9, 10, 0,
  r1= 1.6, r2= 1.9, r3= 4.26, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 9, 10, 0,
  r1= 2.08, r2= 2.38, r3= 4.74, r4= 5.04,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     1HG2  9;      1HG3  10
# atom2:     6HB3  121
# 

 &rst iat= -1, 121,
  igr1= 9, 10, 0,
  r1= 1.85, r2= 2.15, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 39,
  r1= 4.71, r2= 5.01, r3= 5.61, r4= 5.91,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 26,
  r1= 2.22, r2= 2.52, r3= 3.12, r4= 3.42,
  rk2= 50, rk3= 50,
 &end

# atom1:     2HA   28
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 28, -1, 
  igr2= 58, 67, 0,
  r1= 2.02, r2= 2.32, r3= 7.22, r4= 7.52,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 28, 50,
  r1= 2.38, r2= 2.68, r3= 3.28, r4= 3.58,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 30, 31, 0,
  r1= 1.51, r2= 1.81, r3= 4.17, r4= 4.47,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 30, 31, 0,
  r1= 1.2, r2= 1.5, r3= 3.86, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 30, 31, 0,
  r1= 1.46, r2= 1.76, r3= 4.12, r4= 4.42,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 36, 37, 0,
  r1= 2.4, r2= 2.7, r3= 5.06, r4= 5.36,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 36, 37, 0,
  r1= 1.31, r2= 1.61, r3= 3.97, r4= 4.27,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 36, 37, 0,
  r1= 2.9, r2= 3.2, r3= 5.56, r4= 5.86,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 28,
  igr1= 33, 34, 0,
  r1= 2.3, r2= 2.6, r3= 4.96, r4= 5.26,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 39,
  igr1= 33, 34, 0,
  r1= 2.19, r2= 2.49, r3= 4.85, r4= 5.15,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 26,
  igr1= 33, 34, 0,
  r1= 1.97, r2= 2.27, r3= 4.63, r4= 4.93,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= -1, 50,
  igr1= 33, 34, 0,
  r1= 2.62, r2= 2.92, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 26, 2,
  r1= 2.79, r2= 3.09, r3= 3.69, r4= 3.99,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     2H    26
# 

 &rst iat= 52, 26,
  r1= 4.56, r2= 4.86, r3= 5.46, r4= 5.76,
  rk2= 50, rk3= 50,
 &end

# atom1:     3HA   52
# pseudoatom 2:     3HD1  58;      3HD2  67
# 

 &rst iat= 52, -1, 
  igr2= 58, 67, 0,
  r1= 2.77555756156e-16, r2= 0.3, r3= 5.2, r4= 5.5,
  rk2= 50, rk3= 50,
 &end

# atom1:     3HA   52
# pseudoatom 2:     3HE1  60;      3HE2  65
# 

 &rst iat= 52, -1, 
  igr2= 60, 65, 0,
  r1= 1.41, r2= 1.71, r3= 6.61, r4= 6.91,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 52, 50,
  r1= 2.37, r2= 2.67, r3= 3.27, r4= 3.57,
  rk2= 50, rk3= 50,
 &end

# atom 1:     3HA   52
# atom 2:     4H    71
# 

 &rst iat= 52, 71,
  r1= 2.19, r2= 2.49, r3= 3.09, r4= 3.39,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 54, 55, 0,
  r1= 2.99, r2= 3.29, r3= 5.65, r4= 5.95,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 54, 55, 0,
  r1= 1.675, r2= 1.975, r3= 4.335, r4= 4.635,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 54, 55, 0,
  r1= 1.825, r2= 2.125, r3= 4.485, r4= 4.785,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HB2  54;      3HB3  55
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 54, 55, 0,
  r1= 2.24, r2= 2.54, r3= 4.9, r4= 5.2,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HD1  58;      3HD2  67
# atom2:     2H    26
# 

 &rst iat= -1, 26,
  igr1= 58, 67, 0,
  r1= 1.61, r2= 1.91, r3= 6.81, r4= 7.11,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HD1  58;      3HD2  67
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 58, 67, 0,
  r1= 0.59, r2= 0.89, r3= 5.79, r4= 6.09,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     3HE1  60;      3HE2  65
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 60, 65, 0,
  r1= 2.72, r2= 3.02, r3= 7.92, r4= 8.22,
  rk2= 50, rk3= 50,
 &end

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

 &rst iat= 50, 2,
  r1= 3.92, r2= 4.22, r3= 4.82, r4= 5.12,
  rk2= 50, rk3= 50,
 &end

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

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

# atom 1:     3H    50
# atom 2:     4H    71
# 

 &rst iat= 50, 71,
  r1= 2.32, r2= 2.62, r3= 4.22, r4= 4.52,
  rk2= 50, rk3= 50,
 &end



# atom 1:     3H    50
# atom 2:     6H    116
# 

 &rst iat= 50, 116,
  r1= 3.27, r2= 3.57, r3= 4.57, r4= 4.87,
  rk2= 50, rk3= 50,
 &end



# atom 1:     4HA   73
# atom 2:     3H    50
# 

 &rst iat= 73, 50,
  r1= 4.65, r2= 4.95, r3= 5.55, r4= 5.85,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 73, -1, 
  igr2= 79, 88, 0,
  r1= 0, r2= 0.27, r3= 5.17, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 73, -1, 
  igr2= 81, 86, 0,
  r1= 1.23, r2= 1.53, r3= 6.43, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     4H    71
# 

 &rst iat= 73, 71,
  r1= 2.15, r2= 2.45, r3= 3.05, r4= 3.35,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     5H    92
# 

 &rst iat= 73, 92,
  r1= 2.55, r2= 2.85, r3= 3.45, r4= 3.75,
  rk2= 50, rk3= 50,
 &end

# atom1:     4HA   73
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 73, -1, 
  igr2= 124, 132, 0,
  r1= 2.41, r2= 2.71, r3= 7.61, r4= 7.91,
  rk2= 50, rk3= 50,
 &end

# atom 1:     4HA   73
# atom 2:     6H    116
# 

 &rst iat= 73, 116,
  r1= 4.44, r2= 4.74, r3= 5.34, r4= 5.64,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HB2  75;      4HB3  76
# atom2:     4HA   73
# 

 &rst iat= -1, 73,
  igr1= 75, 76, 0,
  r1= 2.39, r2= 2.69, r3= 5.05, r4= 5.35,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HB2  75;      4HB3  76
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 75, 76, 0,
  r1= 1.9, r2= 2.2, r3= 4.56, r4= 4.86,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HD1  79;      4HD2  88
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 79, 88, 0,
  r1= 0.67, r2= 0.97, r3= 5.87, r4= 6.17,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HD1  79;      4HD2  88
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 79, 88, 0,
  r1= 1.57, r2= 1.87, r3= 6.77, r4= 7.07,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     4HE1  81;      4HE2  86
# atom2:     4H    71
# 

 &rst iat= -1, 71,
  igr1= 81, 86, 0,
  r1= 4.53, r2= 4.83, r3= 9.73, r4= 10.03,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   94
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 94, -1, 
  igr2= 79, 88, 0,
  r1= 1.76, r2= 2.06, r3= 6.96, r4= 7.26,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HA   94
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 94, -1, 
  igr2= 81, 86, 0,
  r1= 3.51, r2= 3.81, r3= 8.71, r4= 9.01,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   94
# atom 2:     5H    92
# 

 &rst iat= 94, 92,
  r1= 2.36, r2= 2.66, r3= 3.26, r4= 3.56,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HA   94
# atom 2:     6H    116
# 

 &rst iat= 94, 116,
  r1= 2.44, r2= 2.74, r3= 3.34, r4= 3.64,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     4HD1  79;      4HD2  88
# 

 &rst iat= 96, -1, 
  igr2= 79, 88, 0,
  r1= 0.22, r2= 0.52, r3= 7.18, r4= 7.48,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 96, -1, 
  igr2= 81, 86, 0,
  r1= 0.83, r2= 1.13, r3= 7.79, r4= 8.09,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HA   94
# 

 &rst iat= 96, 94,
  r1= 1.81, r2= 2.11, r3= 4.47, r4= 4.77,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HB3  97
# 

 &rst iat= 96, 97,
  r1= 0, r2= 0.04, r3= 4.16, r4= 4.46,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     5HD2  102;      5HD3  103
# 

 &rst iat= 96, -1, 
  igr2= 102, 103, 0,
  r1= 0.6, r2= 0.9, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5HE   105
# 

 &rst iat= 96, 105,
  r1= 2.62, r2= 2.92, r3= 5.28, r4= 5.58,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     5H    92
# 

 &rst iat= 96, 92,
  r1= 1.77, r2= 2.07, r3= 4.43, r4= 4.73,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 96, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0.19, r3= 6.85, r4= 7.15,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB2  96
# pseudoatom 2:     6HE1  126;      6HE2  130
# 

 &rst iat= 96, -1, 
  igr2= 126, 130, 0,
  r1= 2.47, r2= 2.77, r3= 9.43, r4= 9.73,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB2  96
# atom 2:     6H    116
# 

 &rst iat= 96, 116,
  r1= 1.75, r2= 2.05, r3= 4.41, r4= 4.71,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     4HE1  81;      4HE2  86
# 

 &rst iat= 97, -1, 
  igr2= 81, 86, 0,
  r1= 0.86, r2= 1.16, r3= 7.82, r4= 8.12,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     5HA   94
# 

 &rst iat= 97, 94,
  r1= 1.6, r2= 1.9, r3= 4.26, r4= 4.56,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     5HD2  102;      5HD3  103
# 

 &rst iat= 97, -1, 
  igr2= 102, 103, 0,
  r1= 0.5, r2= 0.8, r3= 4.92, r4= 5.22,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     5H    92
# 

 &rst iat= 97, 92,
  r1= 2.06, r2= 2.36, r3= 4.72, r4= 5.02,
  rk2= 50, rk3= 50,
 &end

# atom1:     5HB3  97
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 97, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.31, r4= 6.61,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5HB3  97
# atom 2:     6H    116
# 

 &rst iat= 97, 116,
  r1= 1.68, r2= 1.98, r3= 4.34, r4= 4.64,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  102;      5HD3  103
# atom2:     5HA   94
# 

 &rst iat= -1, 94,
  igr1= 102, 103, 0,
  r1= 2.16, r2= 2.46, r3= 4.82, r4= 5.12,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HD2  102;      5HD3  103
# atom2:     5HE   105
# 

 &rst iat= -1, 105,
  igr1= 102, 103, 0,
  r1= 1.2, r2= 1.5, r3= 3.86, r4= 4.16,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HA   94
# 

 &rst iat= -1, 94,
  igr1= 99, 100, 0,
  r1= 2.135, r2= 2.435, r3= 4.795, r4= 5.095,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HB3  97
# 

 &rst iat= -1, 97,
  igr1= 99, 100, 0,
  r1= 0.55, r2= 0.85, r3= 4.97, r4= 5.27,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5H    92
# 

 &rst iat= -1, 92,
  igr1= 99, 100, 0,
  r1= 2.36, r2= 2.66, r3= 5.02, r4= 5.32,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 99, 100, 0,
  r1= 2.57, r2= 2.87, r3= 5.23, r4= 5.53,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     5HG2  99;      5HG3  100
# atom2:     5HB2  96
# 

 &rst iat= -1, 96,
  igr1= 99, 100, 0,
  r1= 0.52, r2= 0.82, r3= 4.94, r4= 5.24,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    92
# atom 2:     4H    71
# 

 &rst iat= 92, 71,
  r1= 3.87, r2= 4.17, r3= 5.17, r4= 5.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     5H    92
# atom 2:     6H    116
# 

 &rst iat= 92, 116,
  r1= 2.51, r2= 2.81, r3= 3.41, r4= 3.71,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     1H1   2
# 

 &rst iat= 118, 2,
  r1= 2.16, r2= 2.46, r3= 3.06, r4= 3.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     2H    26
# 

 &rst iat= 118, 26,
  r1= 4.87, r2= 5.17, r3= 5.77, r4= 6.07,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HA   118
# atom 2:     6H    116
# 

 &rst iat= 118, 116,
  r1= 2.37, r2= 2.67, r3= 3.27, r4= 3.57,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     2H    26
# 

 &rst iat= 120, 26,
  r1= 2.14, r2= 2.44, r3= 4.8, r4= 5.1,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     3H    50
# 

 &rst iat= 120, 50,
  r1= 2.66, r2= 2.96, r3= 5.32, r4= 5.62,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     5HA   94
# 

 &rst iat= 120, 94,
  r1= 4.3, r2= 4.6, r3= 6.96, r4= 7.26,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     6HB3  121
# 

 &rst iat= 120, 121,
  r1= 0.0, r2= 0.12, r3= 4.24, r4= 4.54,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  120
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 120, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.01, r4= 6.31,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB2  120
# pseudoatom 2:     6HE1  126;      6HE2  130
# 

 &rst iat= 120, -1, 
  igr2= 126, 130, 0,
  r1= 0.6, r2= 0.9, r3= 7.56, r4= 7.86,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB2  120
# atom 2:     6H    116
# 

 &rst iat= 120, 116,
  r1= 1.4, r2= 1.7, r3= 4.06, r4= 4.36,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     1H1   2
# 

 &rst iat= 121, 2,
  r1= 1.45, r2= 1.75, r3= 4.11, r4= 4.41,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     2H    26
# 

 &rst iat= 121, 26,
  r1= 3.3, r2= 3.6, r3= 5.96, r4= 6.26,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     3H    50
# 

 &rst iat= 121, 50,
  r1= 3.61, r2= 3.91, r3= 6.27, r4= 6.57,
  rk2= 50, rk3= 50,
 &end

# atom1:     6HB3  121
# pseudoatom 2:     6HD1  124;      6HD2  132
# 

 &rst iat= 121, -1, 
  igr2= 124, 132, 0,
  r1= 0, r2= 0, r3= 6.17, r4= 6.47,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6HB3  121
# atom 2:     6H    116
# 

 &rst iat= 121, 116,
  r1= 1.73, r2= 2.03, r3= 4.39, r4= 4.69,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     1H1   2
# 

 &rst iat= -1, 2,
  igr1= 124, 132, 0,
  r1= 1.23, r2= 1.53, r3= 6.43, r4= 6.73,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     3H    50
# 

 &rst iat= -1, 50,
  igr1= 124, 132, 0,
  r1= 1.6, r2= 1.9, r3= 6.8, r4= 7.1,
  rk2= 50, rk3= 50,
 &end

# pseudoatom 1:     6HD1  124;      6HD2  132
# atom2:     6H    116
# 

 &rst iat= -1, 116,
  igr1= 124, 132, 0,
  r1= 0.6, r2= 0.9, r3= 5.8, r4= 6.1,
  rk2= 50, rk3= 50,
 &end


# atom 1:     6H    116
# atom 2:     4H    71
# 

 &rst iat= 116, 71,
  r1= 3.88, r2= 4.18, r3= 4.78, r4= 5.08,
  rk2= 50, rk3= 50,
 &end

# atom 1:     6H    116
# atom 2:     1H1   2
# 

 &rst iat= 116, 2,
  r1= 2.63, r2= 2.93, r3= 3.93, r4= 4.23,
  rk2= 50, rk3= 50,
 &end



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