; OUT_GMX.top created by acpypi on Mon Oct 26 22:22:30 2009 #include "ffamber_tip3p.itp [ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 yes 0.5 0.8333 [ atomtypes ] ;name bond_type mass charge ptype sigma epsilon Amb ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 ce ce 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 nh nh 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157 [ moleculetype ] ;name nrexcl OUT 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 ca 1 MOL C1 1 -0.07520 12.010000 ca 0.00000 12.010000 ; qtot -0.075 perturbed 2 ca 1 MOL C2 2 -0.12470 12.010000 ca 0.00000 12.010000 ; qtot -0.200 perturbed 3 ca 1 MOL C3 3 0.01320 12.010000 ca 0.00000 12.010000 ; qtot -0.187 perturbed 4 ca 1 MOL C4 4 -0.12470 12.010000 ca 0.00000 12.010000 ; qtot -0.311 perturbed 5 ca 1 MOL C5 5 -0.07640 12.010000 ca 0.00000 12.010000 ; qtot -0.388 perturbed 6 ca 1 MOL C6 6 -0.27460 12.010000 ca 0.00000 12.010000 ; qtot -0.662 perturbed 7 ce 1 MOL C7 7 0.52500 12.010000 ce 0.00000 12.010000 ; qtot -0.137 perturbed 8 nh 1 MOL N1 8 -0.47140 14.010000 nh 0.00000 14.010000 ; qtot -0.609 perturbed 9 hn 1 MOL H1 9 0.33490 1.008000 hn 0.00000 1.008000 ; qtot -0.274 perturbed 10 hn 1 MOL H2 10 0.31670 1.008000 hn 0.00000 1.008000 ; qtot 0.043 perturbed 11 nh 1 MOL N2 11 -0.45580 14.010000 nh 0.00000 14.010000 ; qtot -0.413 perturbed 12 hn 1 MOL H3 12 0.33490 1.008000 hn 0.00000 1.008000 ; qtot -0.078 perturbed 13 hn 1 MOL H4 13 0.31650 1.008000 hn 0.00000 1.008000 ; qtot 0.238 perturbed 14 ha 1 MOL H5 14 0.14630 1.008000 ha 0.00000 1.008000 ; qtot 0.385 perturbed 15 ha 1 MOL H6 15 0.16730 1.008000 ha 0.00000 1.008000 ; qtot 0.552 perturbed 16 c3 1 MOL C8 16 -0.06110 12.010000 c3 0.00000 12.010000 ; qtot 0.491 perturbed 17 c3 1 MOL C9 17 -0.07710 12.010000 c3 0.00000 12.010000 ; qtot 0.414 perturbed 18 c3 1 MOL C10 18 -0.08200 12.010000 c3 0.00000 12.010000 ; qtot 0.332 perturbed 19 c3 1 MOL C11 19 -0.08040 12.010000 c3 0.00000 12.010000 ; qtot 0.251 perturbed 20 c3 1 MOL C12 20 -0.07860 12.010000 c3 0.00000 12.010000 ; qtot 0.173 perturbed 21 c3 1 MOL C13 21 -0.09500 12.010000 c3 0.00000 12.010000 ; qtot 0.078 perturbed 22 hc 1 MOL H7 22 0.04000 1.008000 hc 0.00000 1.008000 ; qtot 0.118 perturbed 23 hc 1 MOL H8 23 0.03390 1.008000 hc 0.00000 1.008000 ; qtot 0.152 perturbed 24 hc 1 MOL H9 24 0.04130 1.008000 hc 0.00000 1.008000 ; qtot 0.193 perturbed 25 hc 1 MOL H10 25 0.03270 1.008000 hc 0.00000 1.008000 ; qtot 0.226 perturbed 26 hc 1 MOL H11 26 0.04280 1.008000 hc 0.00000 1.008000 ; qtot 0.269 perturbed 27 hc 1 MOL H12 27 0.04030 1.008000 hc 0.00000 1.008000 ; qtot 0.309 perturbed 28 hc 1 MOL H13 28 0.05020 1.008000 hc 0.00000 1.008000 ; qtot 0.359 perturbed 29 hc 1 MOL H14 29 0.02870 1.008000 hc 0.00000 1.008000 ; qtot 0.388 perturbed 30 hc 1 MOL H15 30 0.04720 1.008000 hc 0.00000 1.008000 ; qtot 0.435 perturbed 31 hc 1 MOL H16 31 0.06470 1.008000 hc 0.00000 1.008000 ; qtot 0.500 perturbed 32 hc 1 MOL H17 32 0.04620 1.008000 hc 0.00000 1.008000 ; qtot 0.546 perturbed 33 hc 1 MOL H18 33 0.06920 1.008000 hc 0.00000 1.008000 ; qtot 0.615 perturbed 34 hc 1 MOL H19 34 0.07030 1.008000 hc 0.00000 1.008000 ; qtot 0.685 perturbed 35 ha 1 MOL H20 35 0.16740 1.008000 ha 0.00000 1.008000 ; qtot 0.853 perturbed 36 ha 1 MOL H21 36 0.14730 1.008000 ha 0.00000 1.008000 ; qtot 1.000 perturbed [ bonds ] ; ai aj funct r k 1 2 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C2 1 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C1 - C6 1 36 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C1 - H21 2 3 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C2 - C3 2 35 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C2 - H20 3 4 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C3 - C4 3 16 1 1.5130e-01 2.7070e+05 1.5130e-01 2.7070e+05; C3 - C8 4 5 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C4 - C5 4 15 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C4 - H6 5 6 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C5 - C6 5 14 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C5 - H5 6 7 1 1.4720e-01 3.0627e+05 1.4720e-01 3.0627e+05; C6 - C7 7 8 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C7 - N1 7 11 1 1.3410e-01 4.0560e+05 1.3410e-01 4.0560e+05; C7 - N2 8 9 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N1 - H1 8 10 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N1 - H2 11 12 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H3 11 13 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N2 - H4 16 17 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C8 - C9 16 33 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C8 - H18 16 34 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C8 - H19 17 18 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C9 - C10 17 31 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C9 - H16 17 32 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C9 - H17 18 19 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C10 - C11 18 29 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C10 - H14 18 30 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C10 - H15 19 20 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C11 - C12 19 27 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C11 - H12 19 28 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C11 - H13 20 21 1 1.5350e-01 2.5363e+05 1.5350e-01 2.5363e+05; C12 - C13 20 25 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C12 - H10 20 26 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C12 - H11 21 22 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C13 - H7 21 23 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C13 - H8 21 24 1 1.0920e-01 2.8225e+05 1.0920e-01 2.8225e+05; C13 - H9 [ pairs ] ; ai aj funct 1 4 1 ; C1 - C4 1 8 1 ; C1 - N1 1 11 1 ; C1 - N2 1 14 1 ; C1 - H5 1 16 1 ; C1 - C8 2 5 1 ; C2 - C5 2 7 1 ; C2 - C7 2 15 1 ; C2 - H6 2 17 1 ; C2 - C9 2 33 1 ; C2 - H18 2 34 1 ; C2 - H19 3 14 1 ; C3 - H5 3 18 1 ; C3 - C10 3 31 1 ; C3 - H16 3 32 1 ; C3 - H17 4 7 1 ; C4 - C7 4 17 1 ; C4 - C9 4 33 1 ; C4 - H18 4 34 1 ; C4 - H19 4 35 1 ; C4 - H20 5 8 1 ; C5 - N1 5 11 1 ; C5 - N2 5 16 1 ; C5 - C8 6 3 1 ; C6 - C3 6 9 1 ; C6 - H1 6 10 1 ; C6 - H2 6 12 1 ; C6 - H3 6 13 1 ; C6 - H4 6 15 1 ; C6 - H6 6 35 1 ; C6 - H20 7 14 1 ; C7 - H5 8 12 1 ; N1 - H3 8 13 1 ; N1 - H4 9 11 1 ; H1 - N2 10 11 1 ; H2 - N2 14 15 1 ; H5 - H6 15 16 1 ; H6 - C8 16 19 1 ; C8 - C11 16 29 1 ; C8 - H14 16 30 1 ; C8 - H15 16 35 1 ; C8 - H20 17 20 1 ; C9 - C12 17 27 1 ; C9 - H12 17 28 1 ; C9 - H13 18 21 1 ; C10 - C13 18 25 1 ; C10 - H10 18 26 1 ; C10 - H11 18 33 1 ; C10 - H18 18 34 1 ; C10 - H19 19 22 1 ; C11 - H7 19 23 1 ; C11 - H8 19 24 1 ; C11 - H9 19 31 1 ; C11 - H16 19 32 1 ; C11 - H17 20 29 1 ; C12 - H14 20 30 1 ; C12 - H15 21 27 1 ; C13 - H12 21 28 1 ; C13 - H13 22 25 1 ; H7 - H10 22 26 1 ; H7 - H11 23 25 1 ; H8 - H10 23 26 1 ; H8 - H11 24 25 1 ; H9 - H10 24 26 1 ; H9 - H11 25 27 1 ; H10 - H12 25 28 1 ; H10 - H13 26 27 1 ; H11 - H12 26 28 1 ; H11 - H13 27 29 1 ; H12 - H14 27 30 1 ; H12 - H15 28 29 1 ; H13 - H14 28 30 1 ; H13 - H15 29 31 1 ; H14 - H16 29 32 1 ; H14 - H17 30 31 1 ; H15 - H16 30 32 1 ; H15 - H17 31 33 1 ; H16 - H18 31 34 1 ; H16 - H19 32 33 1 ; H17 - H18 32 34 1 ; H17 - H19 36 3 1 ; H21 - C3 36 5 1 ; H21 - C5 36 7 1 ; H21 - C7 36 35 1 ; H21 - H20 [ angles ] ; ai aj ak funct theta cth 1 2 3 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C2 - C3 1 2 35 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C1 - C2 - H20 1 6 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C1 - C6 - C5 1 6 7 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C1 - C6 - C7 2 1 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C1 - C6 2 1 36 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C2 - C1 - H21 2 3 4 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C3 - C4 2 3 16 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02; C2 - C3 - C8 3 2 35 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C2 - H20 3 4 5 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C3 - C4 - C5 3 4 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C4 - H6 3 16 17 1 1.1461e+02 5.2300e+02 1.1461e+02 5.2300e+02; C3 - C8 - C9 3 16 33 1 1.1015e+02 3.9330e+02 1.1015e+02 3.9330e+02; C3 - C8 - H18 3 16 34 1 1.1015e+02 3.9330e+02 1.1015e+02 3.9330e+02; C3 - C8 - H19 4 3 16 1 1.2063e+02 5.3388e+02 1.2063e+02 5.3388e+02; C4 - C3 - C8 4 5 6 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C4 - C5 - C6 4 5 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C4 - C5 - H5 5 4 15 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C5 - C4 - H6 5 6 7 1 1.2066e+02 5.4308e+02 1.2066e+02 5.4308e+02; C5 - C6 - C7 6 1 36 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C1 - H21 6 5 14 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C5 - H5 6 7 8 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C7 - N1 6 7 11 1 1.1769e+02 5.5147e+02 1.1769e+02 5.5147e+02; C6 - C7 - N2 7 8 9 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N1 - H1 7 8 10 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N1 - H2 7 11 12 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N2 - H3 7 11 13 1 1.1473e+02 4.1924e+02 1.1473e+02 4.1924e+02; C7 - N2 - H4 8 7 11 1 1.1750e+02 6.1003e+02 1.1750e+02 6.1003e+02; N1 - C7 - N2 9 8 10 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H1 - N1 - H2 12 11 13 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H3 - N2 - H4 16 17 18 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C8 - C9 - C10 16 17 31 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C9 - H16 16 17 32 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C8 - C9 - H17 17 16 33 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C9 - C8 - H18 17 16 34 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C9 - C8 - H19 17 18 19 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C9 - C10 - C11 17 18 29 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C9 - C10 - H14 17 18 30 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C9 - C10 - H15 18 17 31 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C10 - C9 - H16 18 17 32 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C10 - C9 - H17 18 19 20 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C10 - C11 - C12 18 19 27 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C10 - C11 - H12 18 19 28 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C10 - C11 - H13 19 18 29 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C11 - C10 - H14 19 18 30 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C11 - C10 - H15 19 20 21 1 1.1063e+02 5.2886e+02 1.1063e+02 5.2886e+02; C11 - C12 - C13 19 20 25 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C11 - C12 - H10 19 20 26 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C11 - C12 - H11 20 19 27 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C12 - C11 - H12 20 19 28 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C12 - C11 - H13 20 21 22 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C12 - C13 - H7 20 21 23 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C12 - C13 - H8 20 21 24 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C12 - C13 - H9 21 20 25 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C13 - C12 - H10 21 20 26 1 1.1005e+02 3.8828e+02 1.1005e+02 3.8828e+02; C13 - C12 - H11 22 21 23 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H7 - C13 - H8 22 21 24 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H7 - C13 - H9 23 21 24 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H8 - C13 - H9 25 20 26 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H10 - C12 - H11 27 19 28 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H12 - C11 - H13 29 18 30 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H14 - C10 - H15 31 17 32 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H16 - C9 - H17 33 16 34 1 1.0835e+02 3.2970e+02 1.0835e+02 3.2970e+02; H18 - C8 - H19 [ dihedrals ] ; propers ; treated as RBs in GROMACS to use combine multiple AMBER torsions per quartet ; i j k l func C0 C1 C2 C3 C4 C5 1 2 3 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- C4 1 2 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C2- C3- C8 1 6 5 4 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C6- C5- C4 1 6 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C1- C6- C5- H5 1 6 7 8 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C1- C6- C7- N1 1 6 7 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C1- C6- C7- N2 2 1 6 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C1- C6- C5 2 1 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C1- C6- C7 2 3 4 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- C5 2 3 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C2- C3- C4- H6 2 3 16 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- C9 2 3 16 33 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- H18 2 3 16 34 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C2- C3- C8- H19 3 4 5 6 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- C6 3 4 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C3- C4- C5- H5 3 16 17 18 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- C10 3 16 17 31 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- H16 3 16 17 32 3 0.65084 1.95253 0.00000 -2.60338 0.00000 0.00000 ; C3- C8- C9- H17 4 3 2 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C3- C2- H20 4 3 16 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- C9 4 3 16 33 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- H18 4 3 16 34 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- C8- H19 4 5 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C5- C6- C7 5 4 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C5- C4- C3- C8 5 6 7 8 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C5- C6- C7- N1 5 6 7 11 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C5- C6- C7- N2 6 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C1- C2- C3 6 1 2 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C1- C2- H20 6 5 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C5- C4- H6 6 7 8 9 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N1- H1 6 7 8 10 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N1- H2 6 7 11 12 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N2- H3 6 7 11 13 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C6- C7- N2- H4 7 6 5 14 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C7- C6- C5- H5 8 7 11 12 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N1- C7- N2- H3 8 7 11 13 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N1- C7- N2- H4 9 8 7 11 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H1- N1- C7- N2 10 8 7 11 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H2- N1- C7- N2 14 5 4 15 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H5- C5- C4- H6 15 4 3 16 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H6- C4- C3- C8 16 3 2 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C8- C3- C2- H20 16 17 18 19 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C8- C9- C10- C11 16 17 18 29 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C8- C9- C10- H14 16 17 18 30 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C8- C9- C10- H15 17 18 19 20 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C9- C10- C11- C12 17 18 19 27 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C10- C11- H12 17 18 19 28 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C9- C10- C11- H13 18 17 16 33 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C9- C8- H18 18 17 16 34 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C9- C8- H19 18 19 20 21 3 3.68192 3.09616 -2.09200 -3.01248 0.00000 0.00000 ; C10- C11- C12- C13 18 19 20 25 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C11- C12- H10 18 19 20 26 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C10- C11- C12- H11 19 18 17 31 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C11- C10- C9- H16 19 18 17 32 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C11- C10- C9- H17 19 20 21 22 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C11- C12- C13- H7 19 20 21 23 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C11- C12- C13- H8 19 20 21 24 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C11- C12- C13- H9 20 19 18 29 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C12- C11- C10- H14 20 19 18 30 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C12- C11- C10- H15 21 20 19 27 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C13- C12- C11- H12 21 20 19 28 3 0.66944 2.00832 0.00000 -2.67776 0.00000 0.00000 ; C13- C12- C11- H13 22 21 20 25 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H7- C13- C12- H10 22 21 20 26 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H7- C13- C12- H11 23 21 20 25 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H8- C13- C12- H10 23 21 20 26 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H8- C13- C12- H11 24 21 20 25 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H9- C13- C12- H10 24 21 20 26 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H9- C13- C12- H11 25 20 19 27 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H10- C12- C11- H12 25 20 19 28 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H10- C12- C11- H13 26 20 19 27 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H11- C12- C11- H12 26 20 19 28 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H11- C12- C11- H13 27 19 18 29 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H12- C11- C10- H14 27 19 18 30 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H12- C11- C10- H15 28 19 18 29 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H13- C11- C10- H14 28 19 18 30 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H13- C11- C10- H15 29 18 17 31 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H14- C10- C9- H16 29 18 17 32 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H14- C10- C9- H17 30 18 17 31 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H15- C10- C9- H16 30 18 17 32 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H15- C10- C9- H17 31 17 16 33 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H16- C9- C8- H18 31 17 16 34 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H16- C9- C8- H19 32 17 16 33 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H17- C9- C8- H18 32 17 16 34 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; H17- C9- C8- H19 36 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H21- C1- C2- C3 36 1 2 35 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H21- C1- C2- H20 36 1 6 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H21- C1- C6- C5 36 1 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H21- C1- C6- C7 [ dihedrals ] ; impropers ; treated as propers in GROMACS to use correct AMBER analytical function ; i j k l func phase kd pn 1 3 2 35 1 180.00 4.60240 2 ; C1- C3- C2- H20 1 5 6 7 1 180.00 4.60240 2 ; C1- C5- C6- C7 2 4 3 16 1 180.00 4.60240 2 ; C2- C4- C3- C8 3 5 4 15 1 180.00 4.60240 2 ; C3- C5- C4- H6 4 6 5 14 1 180.00 4.60240 2 ; C4- C6- C5- H5 6 8 7 11 1 180.00 4.60240 2 ; C6- N1- C7- N2 7 9 8 10 1 180.00 4.60240 2 ; C7- H1- N1- H2 7 12 11 13 1 180.00 4.60240 2 ; C7- H3- N2- H4 36 1 6 2 1 180.00 4.60240 2 ; H21- C1- C6- C2 [ system ] OUT in water [ molecules ] ; Compound nmols OUT 1 SOL 1040