NMR Restraints Grid |
Result table
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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