NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
13405 |
1uqb   |
cing | 1-original | 1 | AMBER | distance | NOE | simple |
# sequence: d(CAGCTG)2
# distance constraint number 1
&rst iat = 2, 2, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.080, r2 = 3.080, r3 = 3.180, r4 = 5.180,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 2
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.060, r2 = 3.060, r3 = 3.160, r4 = 5.160,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 3
&rst iat = 2, 2, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.078, r2 = 3.478, r3 = 3.585, r4 = 5.585,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 4
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.045, r2 = 2.345, r3 = 2.445, r4 = 4.445,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 5
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.462, r3 = 2.562, r4 = 4.562,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 6
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.042, r2 = 2.542, r3 = 2.642, r4 = 4.642,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 7
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.007, r2 = 4.307, r3 = 5.023, r4 = 7.023,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 8
&rst iat = 4, 4, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.063, r2 = 2.963, r3 = 3.063, r4 = 5.063,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 9
# distance constraint number 10
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.072, r2 = 3.672, r3 = 3.821, r4 = 5.821,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 11
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.078, r2 = 3.378, r3 = 3.478, r4 = 5.478,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 12
&rst iat = 4, 2, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.015, r2 = 3.115, r3 = 3.215, r4 = 5.215,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 13
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.068, r2 = 4.468, r3 = 4.889, r4 = 6.889,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 14
&rst iat = 4, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.035, r2 = 3.335, r3 = 3.435, r4 = 5.435,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 15
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 16
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.017, r2 = 3.517, r3 = 3.649, r4 = 5.649,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 17
&rst iat = 4, 4, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.039, r2 = 3.439, r3 = 3.615, r4 = 5.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 18
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.011, r2 = 2.711, r3 = 2.829, r4 = 4.829,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 19
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.035, r2 = 2.135, r3 = 2.235, r4 = 4.235,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 20
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 21
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.313, r3 = 2.413, r4 = 4.413,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 22
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.035, r2 = 2.735, r3 = 2.845, r4 = 4.845,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 23
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.032, r2 = 2.532, r3 = 2.632, r4 = 4.632,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 24
&rst iat = 6, 4, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.078, r2 = 3.978, r3 = 4.367, r4 = 6.367,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 25
&rst iat = 6, 6, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.018, r2 = 2.818, r3 = 2.918, r4 = 4.918,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 26
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.178, r3 = 3.312, r4 = 5.312,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 27
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.045, r2 = 3.245, r3 = 3.345, r4 = 5.345,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 28
&rst iat = 6, 4, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.033, r2 = 2.733, r3 = 2.833, r4 = 4.833,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 29
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.030, r2 = 3.430, r3 = 3.530, r4 = 5.530,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 30
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.085, r2 = 3.485, r3 = 3.735, r4 = 5.735,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 31
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.054, r2 = 3.754, r3 = 4.269, r4 = 6.269,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 32
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.025, r2 = 2.625, r3 = 2.758, r4 = 4.758,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 33
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.033, r2 = 2.433, r3 = 2.573, r4 = 4.573,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 34
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.652, r3 = 4.431, r4 = 6.431,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 35
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.332, r3 = 2.432, r4 = 4.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 36
# distance constraint number 37
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.089, r2 = 2.589, r3 = 2.785, r4 = 4.785,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 38
&rst iat = 8, 8, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 39
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.097, r2 = 2.797, r3 = 3.079, r4 = 5.079,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 40
# distance constraint number 41
&rst iat = 8, 6, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.037, r2 = 2.537, r3 = 2.637, r4 = 4.637,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 42
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.072, r2 = 3.572, r3 = 3.971, r4 = 5.971,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 43
&rst iat = 8, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.095, r2 = 3.195, r3 = 3.295, r4 = 5.295,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 44
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 45
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.052, r2 = 3.252, r3 = 3.418, r4 = 5.418,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 46
&rst iat = 8, 6, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.072, r2 = 2.972, r3 = 3.072, r4 = 5.072,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 47
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.064, r2 = 3.664, r3 = 3.822, r4 = 5.822,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 48
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.034, r2 = 3.034, r3 = 3.256, r4 = 5.256,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 49
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.038, r2 = 3.738, r3 = 3.952, r4 = 5.952,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 50
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.088, r2 = 2.888, r3 = 3.022, r4 = 5.022,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 51
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.088, r2 = 2.088, r3 = 2.232, r4 = 4.232,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 52
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.051, r2 = 4.551, r3 = 6.063, r4 = 8.063,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 53
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.022, r2 = 2.322, r3 = 2.422, r4 = 4.422,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 54
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.432, r4 = 5.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 55
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.078, r2 = 2.278, r3 = 2.378, r4 = 4.378,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 56
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.090, r2 = 2.990, r3 = 3.110, r4 = 5.110,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 57
&rst iat = 8, 8, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.097, r2 = 2.797, r3 = 2.909, r4 = 4.909,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 58
&rst iat = 10, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.083, r2 = 3.283, r3 = 3.442, r4 = 5.442,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 59
&rst iat = 10, 8, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 0.007, r2 = 2.907, r3 = 3.206, r4 = 5.206,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 60
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.076, r2 = 3.276, r3 = 3.701, r4 = 5.701,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 61
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.060, r2 = 3.060, r3 = 3.487, r4 = 5.487,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 62
&rst iat = 10, 8, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.053, r2 = 2.553, r3 = 2.653, r4 = 4.653,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 63
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.023, r2 = 3.323, r3 = 3.560, r4 = 5.560,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 64
&rst iat = 10, 10, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.021, r2 = 3.021, r3 = 3.326, r4 = 5.326,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 65
&rst iat = 140 , 108,
r1 = 0.040, r2 = 3.140, r3 = 3.907, r4 = 5.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 66
&rst iat = 140 , 110,
r1 = 0.025, r2 = 4.025, r3 = 4.535, r4 = 6.135,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 67
&rst iat = 140 , 119,
r1 = 0.024, r2 = 3.724, r3 = 4.283, r4 = 5.883,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 68
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.468, r3 = 2.568, r4 = 4.568,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 69
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.072, r2 = 3.072, r3 = 3.172, r4 = 5.172,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 70
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.080, r2 = 2.980, r3 = 3.317, r4 = 5.317,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 71
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.046, r2 = 2.946, r3 = 3.124, r4 = 5.124,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 72
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.950, r3 = 2.050, r4 = 4.050,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 73
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 74
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.037, r2 = 2.837, r3 = 2.973, r4 = 4.973,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 75
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 76
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.016, r2 = 3.416, r3 = 3.580, r4 = 5.580,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 77
&rst iat = 10, 10, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.080, r2 = 2.780, r3 = 2.883, r4 = 4.883,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 78
&rst iat = 12, 12, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.058, r2 = 2.958, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 79
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.071, r2 = 3.671, r3 = 4.599, r4 = 6.599,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 80
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.053, r2 = 3.953, r3 = 4.320, r4 = 6.320,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 81
&rst iat = 12, 10, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.077, r2 = 3.277, r3 = 3.377, r4 = 5.377,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 82
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.095, r2 = 3.395, r3 = 3.535, r4 = 5.535,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 83
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.033, r2 = 3.433, r3 = 3.727, r4 = 5.727,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 84
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.006, r2 = 3.106, r3 = 3.214, r4 = 5.214,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 85
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.062, r2 = 2.962, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 86
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.000, r2 = 2.200, r3 = 2.300, r4 = 4.300,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 87
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.098, r2 = 2.498, r3 = 2.598, r4 = 4.598,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 88
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.055, r2 = 2.255, r3 = 2.355, r4 = 4.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 89
# distance constraint number 90
&rst iat = 15, 15, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.080, r2 = 3.080, r3 = 3.180, r4 = 5.180,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 91
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.060, r2 = 3.060, r3 = 3.160, r4 = 5.160,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 92
&rst iat = 15, 15, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.078, r2 = 3.478, r3 = 3.585, r4 = 5.585,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 93
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.045, r2 = 2.345, r3 = 2.445, r4 = 4.445,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 94
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.462, r3 = 2.562, r4 = 4.562,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 95
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.042, r2 = 2.542, r3 = 2.642, r4 = 4.642,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 96
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.007, r2 = 4.307, r3 = 5.023, r4 = 7.023,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 97
&rst iat = 17, 17, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.063, r2 = 2.963, r3 = 3.063, r4 = 5.063,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 98
# distance constraint number 99
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.072, r2 = 3.672, r3 = 3.821, r4 = 5.821,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 100
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.078, r2 = 3.378, r3 = 3.478, r4 = 5.478,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 101
&rst iat = 17, 15, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.015, r2 = 3.115, r3 = 3.215, r4 = 5.215,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 102
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.068, r2 = 4.468, r3 = 4.889, r4 = 6.889,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 103
&rst iat = 17, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.035, r2 = 3.335, r3 = 3.435, r4 = 5.435,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 104
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.093, r2 = 2.593, r3 = 2.693, r4 = 4.693,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 105
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.017, r2 = 3.517, r3 = 3.649, r4 = 5.649,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 106
&rst iat = 17, 17, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.039, r2 = 3.439, r3 = 3.615, r4 = 5.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 107
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.011, r2 = 2.711, r3 = 2.829, r4 = 4.829,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 108
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.035, r2 = 2.135, r3 = 2.235, r4 = 4.235,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 109
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.082, r2 = 2.282, r3 = 2.382, r4 = 4.382,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 110
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.013, r2 = 2.313, r3 = 2.413, r4 = 4.413,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 111
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H8',
r1 = 0.035, r2 = 2.735, r3 = 2.845, r4 = 4.845,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 112
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.032, r2 = 2.532, r3 = 2.632, r4 = 4.632,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 113
&rst iat = 19, 17, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.078, r2 = 3.978, r3 = 4.367, r4 = 6.367,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 114
&rst iat = 19, 19, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.018, r2 = 2.818, r3 = 2.918, r4 = 4.918,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 115
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.078, r2 = 3.178, r3 = 3.312, r4 = 5.312,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 116
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.045, r2 = 3.245, r3 = 3.345, r4 = 5.345,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 117
&rst iat = 19, 17, iresid = 1, atnam(1)='H8',atnam(2)='H2''2',
r1 = 0.033, r2 = 2.733, r3 = 2.833, r4 = 4.833,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 118
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.030, r2 = 3.430, r3 = 3.530, r4 = 5.530,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 119
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.085, r2 = 3.485, r3 = 3.735, r4 = 5.735,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 120
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.054, r2 = 3.754, r3 = 4.269, r4 = 6.269,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 121
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.025, r2 = 2.625, r3 = 2.758, r4 = 4.758,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 122
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.033, r2 = 2.433, r3 = 2.573, r4 = 4.573,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 123
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.652, r3 = 4.431, r4 = 6.431,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 124
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.032, r2 = 2.332, r3 = 2.432, r4 = 4.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 125
# distance constraint number 126
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.089, r2 = 2.589, r3 = 2.785, r4 = 4.785,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 127
&rst iat = 21, 21, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.060, r2 = 2.660, r3 = 2.760, r4 = 4.760,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 128
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.097, r2 = 2.797, r3 = 3.079, r4 = 5.079,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 129
# distance constraint number 130
&rst iat = 21, 19, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.037, r2 = 2.537, r3 = 2.637, r4 = 4.637,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 131
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.072, r2 = 3.572, r3 = 3.971, r4 = 5.971,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 132
&rst iat = 21, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.095, r2 = 3.195, r3 = 3.295, r4 = 5.295,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 133
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H8',
r1 = 0.005, r2 = 3.505, r3 = 3.605, r4 = 5.605,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 134
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''1',
r1 = 0.052, r2 = 3.252, r3 = 3.418, r4 = 5.418,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 135
&rst iat = 21, 19, iresid = 1, atnam(1)='H5',atnam(2)='H2''2',
r1 = 0.072, r2 = 2.972, r3 = 3.072, r4 = 5.072,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 136
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.064, r2 = 3.664, r3 = 3.822, r4 = 5.822,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 137
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.034, r2 = 3.034, r3 = 3.256, r4 = 5.256,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 138
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.038, r2 = 3.738, r3 = 3.952, r4 = 5.952,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 139
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.088, r2 = 2.888, r3 = 3.022, r4 = 5.022,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 140
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.088, r2 = 2.088, r3 = 2.232, r4 = 4.232,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 141
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.051, r2 = 4.551, r3 = 6.063, r4 = 8.063,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 142
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.023, r2 = 2.323, r3 = 2.423, r4 = 4.423,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 143
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.432, r4 = 5.432,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 144
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.078, r2 = 2.278, r3 = 2.378, r4 = 4.378,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 145
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.090, r2 = 2.990, r3 = 3.110, r4 = 5.110,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 146
&rst iat = 21, 21, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.097, r2 = 2.797, r3 = 2.909, r4 = 4.909,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 147
&rst iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.083, r2 = 3.283, r3 = 3.442, r4 = 5.442,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 148
&rst iat = 23, 21, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 0.007, r2 = 2.907, r3 = 3.206, r4 = 5.206,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 149
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.076, r2 = 3.276, r3 = 3.701, r4 = 5.701,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 150
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H3''',
r1 = 0.060, r2 = 3.060, r3 = 3.487, r4 = 5.487,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 151
&rst iat = 23, 21, iresid = 1, atnam(1)='H6',atnam(2)='H2''2',
r1 = 0.053, r2 = 2.553, r3 = 2.653, r4 = 4.653,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 152
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.023, r2 = 3.323, r3 = 3.560, r4 = 5.560,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 153
&rst iat = 23, 23, iresid = 1, atnam(1)='H6',atnam(2)='H1''',
r1 = 0.021, r2 = 3.021, r3 = 3.326, r4 = 5.326,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 154
&rst iat = 329 , 297,
r1 = 0.040, r2 = 3.140, r3 = 3.907, r4 = 5.507,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 155
&rst iat = 329 , 299,
r1 = 0.025, r2 = 4.025, r3 = 4.535, r4 = 6.135,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 156
&rst iat = 329 , 308,
r1 = 0.024, r2 = 3.724, r3 = 4.283, r4 = 5.883,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 157
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.068, r2 = 2.468, r3 = 2.568, r4 = 4.568,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 158
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H6',
r1 = 0.072, r2 = 3.072, r3 = 3.172, r4 = 5.172,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 159
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.080, r2 = 2.980, r3 = 3.317, r4 = 5.317,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 160
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.046, r2 = 2.946, r3 = 3.124, r4 = 5.124,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 161
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H6',
r1 = 0.000, r2 = 1.950, r3 = 2.050, r4 = 4.050,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 162
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.062, r2 = 2.362, r3 = 2.462, r4 = 4.462,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 163
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.037, r2 = 2.837, r3 = 2.973, r4 = 4.973,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 164
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.060, r2 = 2.260, r3 = 2.360, r4 = 4.360,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 165
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H6',
r1 = 0.016, r2 = 3.416, r3 = 3.580, r4 = 5.580,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 166
&rst iat = 23, 23, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.080, r2 = 2.780, r3 = 2.883, r4 = 4.883,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 167
&rst iat = 25, 25, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.058, r2 = 2.958, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 168
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.071, r2 = 3.671, r3 = 4.599, r4 = 6.599,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 169
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H3''',
r1 = 0.053, r2 = 3.953, r3 = 4.320, r4 = 6.320,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 170
&rst iat = 25, 23, iresid = 1, atnam(1)='H8',atnam(2)='H2''1',
r1 = 0.077, r2 = 3.277, r3 = 3.377, r4 = 5.377,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 171
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H1''',
r1 = 0.095, r2 = 3.395, r3 = 3.535, r4 = 5.535,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 172
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.033, r2 = 3.433, r3 = 3.727, r4 = 5.727,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 173
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H8',
r1 = 0.006, r2 = 3.106, r3 = 3.214, r4 = 5.214,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 174
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H1''',
r1 = 0.062, r2 = 2.962, r3 = 3.062, r4 = 5.062,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 175
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.000, r2 = 2.200, r3 = 2.300, r4 = 4.300,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 176
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''1',atnam(2)='H3''',
r1 = 0.098, r2 = 2.498, r3 = 2.598, r4 = 4.598,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 177
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H1''',
r1 = 0.055, r2 = 2.255, r3 = 2.355, r4 = 4.355,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 178
# distance constraint number 179
&rst iat = 2, 2, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.073, r2 = 3.973, r3 = 4.192, r4 = 6.192,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 180
# distance constraint number 181
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.345, r4 = 5.345,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 182
&rst iat = 4, 2, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 0.050, r2 = 4.350, r3 = 4.495, r4 = 6.495,
rk2 =2.000, rk3 =2.000, &end
# distance constraint number 183
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.075, r2 = 3.675, r3 = 3.805, r4 = 5.805,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 184
&rst iat = 4, 4, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.852, r3 = 3.963, r4 = 5.963,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 185
# distance constraint number 186
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.022, r2 = 2.722, r3 = 2.893, r4 = 4.893,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 187
&rst iat = 6, 6, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.020, r2 = 3.520, r3 = 3.620, r4 = 5.620,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 188
&rst iat = 6, 6, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.185, r3 = 2.285, r4 = 4.285,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 189
# distance constraint number 190
# distance constraint number 191
&rst iat = 10, 10, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.020, r2 = 2.520, r3 = 2.620, r4 = 4.620,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 192
&rst iat = 140 , 105,
igr1 = 141, 142, 143,
r1 = 0.079, r2 = 4.679, r3 = 5.391, r4 = 6.991,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 193
&rst iat = 10, 10, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.080, r2 = 3.780, r3 = 3.880, r4 = 5.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 194
&rst iat = 12, 12, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.059, r2 = 4.459, r3 = 4.586, r4 = 6.586,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 195
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.050, r2 = 3.450, r3 = 3.895, r4 = 5.895,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 196
&rst iat = 12, 12, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.015, r2 = 2.415, r3 = 2.615, r4 = 4.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 197
&rst iat = 15, 15, iresid = 1, atnam(1)='H6',atnam(2)='H4''',
r1 = 0.073, r2 = 3.973, r3 = 4.192, r4 = 6.192,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 198
# distance constraint number 199
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.045, r2 = 3.145, r3 = 3.345, r4 = 5.345,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 200
&rst iat = 17, 15, iresid = 1, atnam(1)='H4''',atnam(2)='H2''2',
r1 = 0.050, r2 = 4.350, r3 = 4.495, r4 = 6.495,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 201
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''1',atnam(2)='H4''',
r1 = 0.075, r2 = 3.675, r3 = 3.805, r4 = 5.805,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 202
&rst iat = 17, 17, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.052, r2 = 3.852, r3 = 3.963, r4 = 5.963,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 203
# distance constraint number 204
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.022, r2 = 2.722, r3 = 2.893, r4 = 4.893,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 205
&rst iat = 19, 19, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.020, r2 = 3.520, r3 = 3.620, r4 = 5.620,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 206
&rst iat = 19, 19, iresid = 1, atnam(1)='H2''1',atnam(2)='H8',
r1 = 0.085, r2 = 2.185, r3 = 2.285, r4 = 4.285,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 207
# distance constraint number 208
# distance constraint number 209
&rst iat = 23, 23, iresid = 1, atnam(1)='H1''',atnam(2)='H4''',
r1 = 0.020, r2 = 2.520, r3 = 2.620, r4 = 4.620,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 210
&rst iat = 329 , 294,
r1 = 0.079, r2 = 4.679, r3 = 5.391, r4 = 6.991,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 211
&rst iat = 23, 23, iresid = 1, atnam(1)='H3''',atnam(2)='H1''',
r1 = 0.080, r2 = 3.780, r3 = 3.880, r4 = 5.880,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 212
&rst iat = 25, 25, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.059, r2 = 4.459, r3 = 4.586, r4 = 6.586,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 213
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H4''',
r1 = 0.050, r2 = 3.450, r3 = 3.895, r4 = 5.895,
rk2 =7.000, rk3 =7.000, &end
# distance constraint number 214
&rst iat = 25, 25, iresid = 1, atnam(1)='H2''2',atnam(2)='H3''',
r1 = 0.015, r2 = 2.415, r3 = 2.615, r4 = 4.615,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 215
&rst iat = 2, 2, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.090, r2 = 4.490, r3 = 4.690, r4 = 6.690,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 216
&rst iat = 6, 6, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.095, r2 = 4.395, r3 = 4.595, r4 = 6.595,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 217
&rst iat = 8, 6, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.045, r2 = 3.045, r3 = 3.245, r4 = 5.245,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 218
&rst iat = 8, 8, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.000, r2 = 2.600, r3 = 2.800, r4 = 4.800,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 219
&rst iat = 12, 12, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.025, r2 = 2.625, r3 = 2.825, r4 = 4.825,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 220
&rst iat = 15, 15, iresid = 1, atnam(1)='H2''1',atnam(2)='H5',
r1 = 0.090, r2 = 4.490, r3 = 4.690, r4 = 6.690,
rk2 =5.000, rk3 =5.000, &end
# distance constraint number 221
&rst iat = 19, 19, iresid = 1, atnam(1)='H8',atnam(2)='H4''',
r1 = 0.095, r2 = 4.395, r3 = 4.595, r4 = 6.595,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 222
&rst iat = 21, 19, iresid = 1, atnam(1)='H4''',atnam(2)='H1''',
r1 = 0.045, r2 = 3.045, r3 = 3.245, r4 = 5.245,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 223
&rst iat = 21, 21, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.000, r2 = 2.600, r3 = 2.800, r4 = 4.800,
rk2 =10.000, rk3 =10.000, &end
# distance constraint number 224
&rst iat = 25, 25, iresid = 1, atnam(1)='H3''',atnam(2)='H4''',
r1 = 0.025, r2 = 2.625, r3 = 2.825, r4 = 4.825,
rk2 =10.000, rk3 =10.000, &end
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