; OUT_GMX.top created by acpypi on Mon Oct 26 22:22:13 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 ne ne 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 n2 n2 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700 cc cc 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 cd cd 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 c2 c2 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860 [ moleculetype ] ;name nrexcl OUT 3 [ atoms ] ; nr type resi res atom cgnr charge mass ; qtot bond_type 1 ca 1 MOL C1 1 -0.07060 12.010000 ca 0.00000 12.010000 ; qtot -0.071 perturbed 2 ca 1 MOL C2 2 -0.13090 12.010000 ca 0.00000 12.010000 ; qtot -0.201 perturbed 3 ca 1 MOL C3 3 0.21010 12.010000 ca 0.00000 12.010000 ; qtot 0.009 perturbed 4 ca 1 MOL C4 4 -0.09390 12.010000 ca 0.00000 12.010000 ; qtot -0.085 perturbed 5 ca 1 MOL C5 5 -0.07590 12.010000 ca 0.00000 12.010000 ; qtot -0.161 perturbed 6 ca 1 MOL C6 6 -0.25700 12.010000 ca 0.00000 12.010000 ; qtot -0.418 perturbed 7 ce 1 MOL C7 7 0.51950 12.010000 ce 0.00000 12.010000 ; qtot 0.101 perturbed 8 nh 1 MOL N1 8 -0.46410 14.010000 nh 0.00000 14.010000 ; qtot -0.363 perturbed 9 hn 1 MOL H1 9 0.33590 1.008000 hn 0.00000 1.008000 ; qtot -0.027 perturbed 10 hn 1 MOL H2 10 0.32390 1.008000 hn 0.00000 1.008000 ; qtot 0.297 perturbed 11 nh 1 MOL N2 11 -0.44800 14.010000 nh 0.00000 14.010000 ; qtot -0.151 perturbed 12 hn 1 MOL H3 12 0.33620 1.008000 hn 0.00000 1.008000 ; qtot 0.185 perturbed 13 hn 1 MOL H4 13 0.32380 1.008000 hn 0.00000 1.008000 ; qtot 0.509 perturbed 14 ha 1 MOL H5 14 0.15920 1.008000 ha 0.00000 1.008000 ; qtot 0.668 perturbed 15 ha 1 MOL H6 15 0.18240 1.008000 ha 0.00000 1.008000 ; qtot 0.851 perturbed 16 ne 1 MOL N3 16 -0.31860 14.010000 ne 0.00000 14.010000 ; qtot 0.532 perturbed 17 n2 1 MOL N4 17 -0.08060 14.010000 n2 0.00000 14.010000 ; qtot 0.451 perturbed 18 nh 1 MOL N5 18 -0.17520 14.010000 nh 0.00000 14.010000 ; qtot 0.276 perturbed 19 cc 1 MOL C8 19 0.21760 12.010000 cc 0.00000 12.010000 ; qtot 0.494 perturbed 20 cc 1 MOL C9 20 -0.17500 12.010000 cc 0.00000 12.010000 ; qtot 0.319 perturbed 21 cd 1 MOL C10 21 -0.03990 12.010000 cd 0.00000 12.010000 ; qtot 0.279 perturbed 22 cd 1 MOL C11 22 -0.21050 12.010000 cd 0.00000 12.010000 ; qtot 0.068 perturbed 23 cd 1 MOL C12 23 -0.04470 12.010000 cd 0.00000 12.010000 ; qtot 0.024 perturbed 24 cc 1 MOL C13 24 -0.15670 12.010000 cc 0.00000 12.010000 ; qtot -0.133 perturbed 25 ha 1 MOL H7 25 0.17590 1.008000 ha 0.00000 1.008000 ; qtot 0.043 perturbed 26 ha 1 MOL H8 26 0.15430 1.008000 ha 0.00000 1.008000 ; qtot 0.197 perturbed 27 c2 1 MOL C14 27 0.51270 12.010000 c2 0.00000 12.010000 ; qtot 0.710 perturbed 28 nh 1 MOL N6 28 -0.80560 14.010000 nh 0.00000 14.010000 ; qtot -0.096 perturbed 29 hn 1 MOL H9 29 0.48880 1.008000 hn 0.00000 1.008000 ; qtot 0.393 perturbed 30 hn 1 MOL H10 30 0.47790 1.008000 hn 0.00000 1.008000 ; qtot 0.871 perturbed 31 nh 1 MOL N7 31 -0.80390 14.010000 nh 0.00000 14.010000 ; qtot 0.067 perturbed 32 hn 1 MOL H11 32 0.49020 1.008000 hn 0.00000 1.008000 ; qtot 0.557 perturbed 33 hn 1 MOL H12 33 0.47820 1.008000 hn 0.00000 1.008000 ; qtot 1.036 perturbed 34 ha 1 MOL H13 34 0.15810 1.008000 ha 0.00000 1.008000 ; qtot 1.194 perturbed 35 ha 1 MOL H14 35 0.17140 1.008000 ha 0.00000 1.008000 ; qtot 1.365 perturbed 36 hn 1 MOL H15 36 0.30920 1.008000 hn 0.00000 1.008000 ; qtot 1.674 perturbed 37 ha 1 MOL H16 37 0.16940 1.008000 ha 0.00000 1.008000 ; qtot 1.844 perturbed 38 ha 1 MOL H17 38 0.15640 1.008000 ha 0.00000 1.008000 ; qtot 2.000 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 38 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C1 - H17 2 3 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C2 - C3 2 37 1 1.0870e-01 2.8811e+05 1.0870e-01 2.8811e+05; C2 - H16 3 4 1 1.3870e-01 4.0033e+05 1.3870e-01 4.0033e+05; C3 - C4 3 16 1 1.4310e-01 3.0275e+05 1.4310e-01 3.0275e+05; C3 - N3 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 1.2780e-01 5.7363e+05 1.2780e-01 5.7363e+05; N3 - N4 17 18 1 1.3560e-01 4.3940e+05 1.3560e-01 4.3940e+05; N4 - N5 18 19 1 1.3640e-01 3.7572e+05 1.3640e-01 3.7572e+05; N5 - C8 18 36 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N5 - H15 19 20 1 1.4290e-01 3.5003e+05 1.4290e-01 3.5003e+05; C8 - C9 19 24 1 1.4290e-01 3.5003e+05 1.4290e-01 3.5003e+05; C8 - C13 20 21 1 1.3710e-01 4.2175e+05 1.3710e-01 4.2175e+05; C9 - C10 20 35 1 1.0850e-01 2.9054e+05 1.0850e-01 2.9054e+05; C9 - H14 21 22 1 1.4290e-01 3.5003e+05 1.4290e-01 3.5003e+05; C10 - C11 21 34 1 1.0850e-01 2.9054e+05 1.0850e-01 2.9054e+05; C10 - H13 22 23 1 1.4290e-01 3.5003e+05 1.4290e-01 3.5003e+05; C11 - C12 22 27 1 1.3600e-01 4.3731e+05 1.3600e-01 4.3731e+05; C11 - C14 23 24 1 1.3710e-01 4.2175e+05 1.3710e-01 4.2175e+05; C12 - C13 23 26 1 1.0850e-01 2.9054e+05 1.0850e-01 2.9054e+05; C12 - H8 24 25 1 1.0850e-01 2.9054e+05 1.0850e-01 2.9054e+05; C13 - H7 27 28 1 1.3550e-01 3.8710e+05 1.3550e-01 3.8710e+05; C14 - N6 27 31 1 1.3550e-01 3.8710e+05 1.3550e-01 3.8710e+05; C14 - N7 28 29 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N6 - H9 28 30 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N6 - H10 31 32 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N7 - H11 31 33 1 1.0140e-01 3.3572e+05 1.0140e-01 3.3572e+05; N7 - H12 [ 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 - N3 2 5 1 ; C2 - C5 2 7 1 ; C2 - C7 2 15 1 ; C2 - H6 2 17 1 ; C2 - N4 3 14 1 ; C3 - H5 3 18 1 ; C3 - N5 4 7 1 ; C4 - C7 4 17 1 ; C4 - N4 4 37 1 ; C4 - H16 5 8 1 ; C5 - N1 5 11 1 ; C5 - N2 5 16 1 ; C5 - N3 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 37 1 ; C6 - H16 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 - N3 16 19 1 ; N3 - C8 16 36 1 ; N3 - H15 16 37 1 ; N3 - H16 17 20 1 ; N4 - C9 17 24 1 ; N4 - C13 18 21 1 ; N5 - C10 18 23 1 ; N5 - C12 18 25 1 ; N5 - H7 18 35 1 ; N5 - H14 19 22 1 ; C8 - C11 19 26 1 ; C8 - H8 19 34 1 ; C8 - H13 20 23 1 ; C9 - C12 20 25 1 ; C9 - H7 20 27 1 ; C9 - C14 20 36 1 ; C9 - H15 21 24 1 ; C10 - C13 21 26 1 ; C10 - H8 21 28 1 ; C10 - N6 21 31 1 ; C10 - N7 22 25 1 ; C11 - H7 22 29 1 ; C11 - H9 22 30 1 ; C11 - H10 22 32 1 ; C11 - H11 22 33 1 ; C11 - H12 22 35 1 ; C11 - H14 23 28 1 ; C12 - N6 23 31 1 ; C12 - N7 23 34 1 ; C12 - H13 24 27 1 ; C13 - C14 24 35 1 ; C13 - H14 24 36 1 ; C13 - H15 25 26 1 ; H7 - H8 26 27 1 ; H8 - C14 27 34 1 ; C14 - H13 28 32 1 ; N6 - H11 28 33 1 ; N6 - H12 29 31 1 ; H9 - N7 30 31 1 ; H10 - N7 34 35 1 ; H13 - H14 38 3 1 ; H17 - C3 38 5 1 ; H17 - C5 38 7 1 ; H17 - C7 38 37 1 ; H17 - H16 [ 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 37 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C1 - C2 - H16 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 38 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C2 - C1 - H17 2 3 4 1 1.1997e+02 5.6233e+02 1.1997e+02 5.6233e+02; C2 - C3 - C4 2 3 16 1 1.1988e+02 5.6651e+02 1.1988e+02 5.6651e+02; C2 - C3 - N3 3 2 37 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C3 - C2 - H16 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 1.1311e+02 5.8576e+02 1.1311e+02 5.8576e+02; C3 - N3 - N4 4 3 16 1 1.1988e+02 5.6651e+02 1.1988e+02 5.6651e+02; C4 - C3 - N3 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 38 1 1.2001e+02 4.0585e+02 1.2001e+02 4.0585e+02; C6 - C1 - H17 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 1.1138e+02 6.2509e+02 1.1138e+02 6.2509e+02; N3 - N4 - N5 17 18 19 1 1.2110e+02 5.6948e+02 1.2110e+02 5.6948e+02; N4 - N5 - C8 17 18 36 1 1.1514e+02 4.2426e+02 1.1514e+02 4.2426e+02; N4 - N5 - H15 18 19 20 1 1.1898e+02 5.7404e+02 1.1898e+02 5.7404e+02; N5 - C8 - C9 18 19 24 1 1.1898e+02 5.7404e+02 1.1898e+02 5.7404e+02; N5 - C8 - C13 19 18 36 1 1.1716e+02 4.0920e+02 1.1716e+02 4.0920e+02; C8 - N5 - H15 19 20 21 1 1.1419e+02 5.7070e+02 1.1419e+02 5.7070e+02; C8 - C9 - C10 19 20 35 1 1.2374e+02 3.8995e+02 1.2374e+02 3.8995e+02; C8 - C9 - H14 19 24 23 1 1.1419e+02 5.7070e+02 1.1419e+02 5.7070e+02; C8 - C13 - C12 19 24 25 1 1.2374e+02 3.8995e+02 1.2374e+02 3.8995e+02; C8 - C13 - H7 20 19 24 1 1.1070e+02 5.6819e+02 1.1070e+02 5.6819e+02; C9 - C8 - C13 20 21 22 1 1.1419e+02 5.7070e+02 1.1419e+02 5.7070e+02; C9 - C10 - C11 20 21 34 1 1.2289e+02 4.0501e+02 1.2289e+02 4.0501e+02; C9 - C10 - H13 21 20 35 1 1.2289e+02 4.0501e+02 1.2289e+02 4.0501e+02; C10 - C9 - H14 21 22 23 1 1.1070e+02 5.6819e+02 1.1070e+02 5.6819e+02; C10 - C11 - C12 21 22 27 1 1.2541e+02 5.4643e+02 1.2541e+02 5.4643e+02; C10 - C11 - C14 22 21 34 1 1.2374e+02 3.8995e+02 1.2374e+02 3.8995e+02; C11 - C10 - H13 22 23 24 1 1.1419e+02 5.7070e+02 1.1419e+02 5.7070e+02; C11 - C12 - C13 22 23 26 1 1.2374e+02 3.8995e+02 1.2374e+02 3.8995e+02; C11 - C12 - H8 22 27 28 1 1.2499e+02 5.8409e+02 1.2499e+02 5.8409e+02; C11 - C14 - N6 22 27 31 1 1.2499e+02 5.8409e+02 1.2499e+02 5.8409e+02; C11 - C14 - N7 23 22 27 1 1.2541e+02 5.4643e+02 1.2541e+02 5.4643e+02; C12 - C11 - C14 23 24 25 1 1.2289e+02 4.0501e+02 1.2289e+02 4.0501e+02; C12 - C13 - H7 24 23 26 1 1.2289e+02 4.0501e+02 1.2289e+02 4.0501e+02; C13 - C12 - H8 27 28 29 1 1.1794e+02 4.1003e+02 1.1794e+02 4.1003e+02; C14 - N6 - H9 27 28 30 1 1.1794e+02 4.1003e+02 1.1794e+02 4.1003e+02; C14 - N6 - H10 27 31 32 1 1.1794e+02 4.1003e+02 1.1794e+02 4.1003e+02; C14 - N7 - H11 27 31 33 1 1.1794e+02 4.1003e+02 1.1794e+02 4.1003e+02; C14 - N7 - H12 28 27 31 1 1.1750e+02 6.1003e+02 1.1750e+02 6.1003e+02; N6 - C14 - N7 29 28 30 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H9 - N6 - H10 32 31 33 1 1.1443e+02 3.3556e+02 1.1443e+02 3.3556e+02; H11 - N7 - H12 [ 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- N3 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- N3- N4 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 36.81920 -11.71520 -25.10400 0.00000 0.00000 0.00000 ; C3- N3- N4- N5 4 3 2 37 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C4- C3- C2- H16 4 3 16 17 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; C4- C3- N3- N4 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- N3 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 37 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; C6- C1- C2- H16 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- N3 16 3 2 37 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; N3- C3- C2- H16 16 17 18 19 3 23.43040 0.00000 -23.43040 0.00000 0.00000 0.00000 ; N3- N4- N5- C8 16 17 18 36 3 23.43040 0.00000 -23.43040 0.00000 0.00000 0.00000 ; N3- N4- N5- H15 17 18 19 20 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N4- N5- C8- C9 17 18 19 24 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N4- N5- C8- C13 18 19 20 21 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; N5- C8- C9- C10 18 19 20 35 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; N5- C8- C9- H14 18 19 24 23 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; N5- C8- C13- C12 18 19 24 25 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; N5- C8- C13- H7 19 20 21 22 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C8- C9- C10- C11 19 20 21 34 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C8- C9- C10- H13 19 24 23 22 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C8- C13- C12- C11 19 24 23 26 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C8- C13- C12- H8 20 19 18 36 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; C9- C8- N5- H15 20 19 24 23 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C9- C8- C13- C12 20 19 24 25 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C9- C8- C13- H7 20 21 22 23 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C9- C10- C11- C12 20 21 22 27 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C9- C10- C11- C14 21 20 19 24 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C10- C9- C8- C13 21 22 23 24 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C10- C11- C12- C13 21 22 23 26 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C10- C11- C12- H8 21 22 27 28 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C10- C11- C14- N6 21 22 27 31 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C10- C11- C14- N7 22 21 20 35 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C11- C10- C9- H14 22 23 24 25 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C11- C12- C13- H7 22 27 28 29 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C11- C14- N6- H9 22 27 28 30 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C11- C14- N6- H10 22 27 31 32 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C11- C14- N7- H11 22 27 31 33 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; C11- C14- N7- H12 23 22 21 34 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C12- C11- C10- H13 23 22 27 28 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C12- C11- C14- N6 23 22 27 31 3 55.64720 0.00000 -55.64720 0.00000 0.00000 0.00000 ; C12- C11- C14- N7 24 19 18 36 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; C13- C8- N5- H15 24 19 20 35 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C13- C8- C9- H14 24 23 22 27 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C13- C12- C11- C14 25 24 23 26 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; H7- C13- C12- H8 26 23 22 27 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; H8- C12- C11- C14 27 22 21 34 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; C14- C11- C10- H13 28 27 31 32 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N6- C14- N7- H11 28 27 31 33 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; N6- C14- N7- H12 29 28 27 31 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H9- N6- C14- N7 30 28 27 31 3 5.64840 0.00000 -5.64840 0.00000 0.00000 0.00000 ; H10- N6- C14- N7 34 21 20 35 3 33.47200 0.00000 -33.47200 0.00000 0.00000 0.00000 ; H13- C10- C9- H14 38 1 2 3 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C2- C3 38 1 2 37 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C2- H16 38 1 6 5 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- C1- C6- C5 38 1 6 7 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; H17- 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 37 1 180.00 4.60240 2 ; C1- C3- C2- H16 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- N3 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 19 21 20 35 1 180.00 4.60240 2 ; C8- C10- C9- H14 19 23 24 25 1 180.00 4.60240 2 ; C8- C12- C13- H7 19 36 18 17 1 180.00 4.60240 2 ; C8- H15- N5- N4 20 22 21 34 1 180.00 4.60240 2 ; C9- C11- C10- H13 20 24 19 18 1 180.00 4.60240 2 ; C9- C13- C8- N5 22 28 27 31 1 180.00 4.60240 2 ; C11- N6- C14- N7 24 22 23 26 1 180.00 4.60240 2 ; C13- C11- C12- H8 27 21 22 23 1 180.00 4.60240 2 ; C14- C10- C11- C12 27 29 28 30 1 180.00 4.60240 2 ; C14- H9- N6- H10 27 32 31 33 1 180.00 4.60240 2 ; C14- H11- N7- H12 38 1 6 2 1 180.00 4.60240 2 ; H17- C1- C6- C2 [ system ] OUT in water [ molecules ] ; Compound nmols OUT 1 SOL 1463