NMR Restraints Grid |
Result table
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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