NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| 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
Contact the webmaster for help, if required. Friday, April 26, 2024 7:12:56 PM GMT (wattos1)