* Topology File. MRTX1133 * 99 1 MASS 1 ka 12.010000 MASS 2 k3 12.010000 MASS 3 kp 12.010000 MASS 4 kg 12.010000 MASS 5 k1 12.010000 MASS 6 f 19.000000 MASS 7 zb 14.010000 MASS 8 zj 14.010000 MASS 9 z3 14.010000 MASS 10 z4 14.010000 MASS 11 ws 16.000000 MASS 12 wj 16.000000 MASS 13 ja 1.008000 MASS 14 jk 1.008000 MASS 15 j1 1.008000 MASS 16 j4 1.008000 MASS 17 jx 1.008000 MASS 18 jw 1.008000 MASS 19 jz 1.008000 RESI 6IC 1.000 GROUP ATOM C22 ka -0.154000 ATOM C21 ka -0.080000 ATOM C23 ka 0.158900 ATOM C20 ka 0.007000 ATOM C24 ka -0.015000 ATOM C19 ka -0.028000 ATOM C17 ka 0.118100 ATOM C14 k3 -0.118900 ATOM C13 k3 0.203800 ATOM C18 ka -0.128000 ATOM C01 ka -0.413900 ATOM C02 ka 0.475600 ATOM C03 ka 0.909300 ATOM C04 ka 0.762200 ATOM C05 ka 0.460200 ATOM C06 kp 0.499800 ATOM C07 ka -0.071700 ATOM C08 kp -0.120500 ATOM C09 k3 0.126400 ATOM C10 k3 0.203800 ATOM C11 k3 0.127000 ATOM C12 k3 0.127000 ATOM C15 k3 -0.118900 ATOM C16 ka -0.147000 ATOM C25 k3 0.125200 ATOM C26 k3 -0.127400 ATOM C27 k3 0.169600 ATOM C28 k3 0.079800 ATOM C29 k3 0.115800 ATOM C30 k3 -0.098400 ATOM C31 k3 -0.094400 ATOM C32 kg -0.112000 ATOM C33 k1 -0.144500 ATOM F01 f -0.128900 ATOM F02 f -0.213300 ATOM F23 f -0.124900 ATOM N01 zb -0.886000 ATOM N02 zb -0.769000 ATOM N03 zb -0.635000 ATOM N04 zj -0.732300 ATOM N05 z3 -0.772200 ATOM N06 z4 -0.710400 ATOM O01 ws -0.424100 ATOM O02 wj -0.484100 ATOM H22 ja 0.164000 ATOM H21 ja 0.154000 ATOM H142 jk 0.059200 ATOM H143 jk 0.059200 ATOM H132 j1 0.076700 ATOM H133 j1 0.076700 ATOM H18 ja 0.165000 ATOM H05 j4 0.051100 ATOM H092 j1 0.097700 ATOM H093 j1 0.097700 ATOM H102 j1 0.076700 ATOM H103 j1 0.076700 ATOM H11 j1 0.092700 ATOM H12 j1 0.092700 ATOM H152 jk 0.059200 ATOM H153 jk 0.059200 ATOM H16 ja 0.145000 ATOM H262 jk 0.106200 ATOM H263 jk 0.106200 ATOM H27 j1 0.104700 ATOM H282 jx 0.114200 ATOM H283 jx 0.114200 ATOM H292 jx 0.104200 ATOM H293 jx 0.104200 ATOM H302 jk 0.087700 ATOM H303 jk 0.087700 ATOM H312 jk 0.088700 ATOM H313 jk 0.088700 ATOM H33 ja 0.165500 ATOM H02 jw 0.426000 ATOM HN03 jz 0.370800 ATOM H06 jz 0.510800 BOND C22 C21 ! dist 1.3748 BOND C22 C23 ! dist 1.3090 BOND C22 H22 ! dist 1.0805 BOND C21 C19 ! dist 1.4568 BOND C21 H21 ! dist 1.0795 BOND C23 C24 ! dist 1.2946 BOND C23 F23 ! dist 1.4189 BOND C20 C24 ! dist 1.4503 BOND C20 C19 ! dist 1.4684 BOND C20 C08 ! dist 1.4287 BOND C24 C32 ! dist 1.5285 BOND C19 C18 ! dist 1.3648 BOND C17 C18 ! dist 1.3298 BOND C17 C16 ! dist 1.4141 BOND C17 O02 ! dist 1.4005 BOND C14 C12 ! dist 1.5442 BOND C14 C15 ! dist 1.4389 BOND C14 H142 ! dist 1.0904 BOND C14 H143 ! dist 1.0905 BOND C13 C12 ! dist 1.5244 BOND C13 N04 ! dist 1.5031 BOND C13 H132 ! dist 1.0898 BOND C13 H133 ! dist 1.0901 BOND C18 H18 ! dist 1.0802 BOND C01 C02 ! dist 1.4115 BOND C01 C04 ! dist 1.4476 BOND C01 C05 ! dist 1.4084 BOND C02 C07 ! dist 1.3630 BOND C02 N01 ! dist 1.3614 BOND C03 N01 ! dist 1.3299 BOND C03 N02 ! dist 1.3337 BOND C03 O01 ! dist 1.3656 BOND C04 N02 ! dist 1.3217 BOND C04 N04 ! dist 1.4045 BOND C05 N03 ! dist 1.3446 BOND C05 H05 ! dist 1.0803 BOND C06 C07 ! dist 1.4579 BOND C06 C08 ! dist 1.4956 BOND C06 N03 ! dist 1.2892 BOND C07 F01 ! dist 1.3855 BOND C08 C16 ! dist 1.4732 BOND C09 C25 ! dist 1.5802 BOND C09 O01 ! dist 1.4330 BOND C09 H092 ! dist 1.0904 BOND C09 H093 ! dist 1.0894 BOND C10 C11 ! dist 1.5209 BOND C10 N04 ! dist 1.5556 BOND C10 H102 ! dist 1.0900 BOND C10 H103 ! dist 1.0900 BOND C11 C15 ! dist 1.5379 BOND C11 N05 ! dist 1.4887 BOND C11 H11 ! dist 1.0900 BOND C12 N05 ! dist 1.4863 BOND C12 H12 ! dist 1.0899 BOND C15 H152 ! dist 1.0906 BOND C15 H153 ! dist 1.0902 BOND C16 H16 ! dist 1.0801 BOND C25 C26 ! dist 1.5666 BOND C25 C31 ! dist 1.5425 BOND C25 N06 ! dist 1.5145 BOND C26 C27 ! dist 1.5253 BOND C26 H262 ! dist 1.0901 BOND C26 H263 ! dist 1.0900 BOND C27 C28 ! dist 1.5134 BOND C27 F02 ! dist 1.3902 BOND C27 H27 ! dist 1.0895 BOND C28 N06 ! dist 1.4893 BOND C28 H282 ! dist 1.0902 BOND C28 H283 ! dist 1.0897 BOND C29 C30 ! dist 1.5154 BOND C29 N06 ! dist 1.4809 BOND C29 H292 ! dist 1.0903 BOND C29 H293 ! dist 1.0897 BOND C30 C31 ! dist 1.5766 BOND C30 H302 ! dist 1.0902 BOND C30 H303 ! dist 1.0899 BOND C31 H312 ! dist 1.0901 BOND C31 H313 ! dist 1.0901 BOND C32 C33 ! dist 1.1996 BOND C33 H33 ! dist 1.0558 BOND N05 HN03 ! dist 1.0101 BOND N06 H06 ! dist 1.0099 BOND O02 H02 ! dist 0.9604 ANGL C22 C21 C19 ! angle 121.9661 ANGL C22 C21 H21 ! angle 119.0273 ANGL C22 C23 C24 ! angle 129.5314 ANGL C22 C23 F23 ! angle 115.2790 ANGL C21 C22 C23 ! angle 117.5572 ANGL C21 C22 H22 ! angle 121.2264 ANGL C21 C19 C20 ! angle 114.8795 ANGL C21 C19 C18 ! angle 122.8678 ANGL C23 C22 H22 ! angle 121.2165 ANGL C23 C24 C20 ! angle 117.2746 ANGL C23 C24 C32 ! angle 120.9338 ANGL C20 C24 C32 ! angle 121.7758 ANGL C20 C19 C18 ! angle 122.1975 ANGL C20 C08 C06 ! angle 125.8515 ANGL C20 C08 C16 ! angle 117.1009 ANGL C24 C23 F23 ! angle 115.1163 ANGL C24 C20 C19 ! angle 118.6455 ANGL C24 C20 C08 ! angle 122.9193 ANGL C24 C32 C33 ! angle 177.6409 ANGL C19 C21 H21 ! angle 119.0066 ANGL C19 C20 C08 ! angle 118.3837 ANGL C19 C18 C17 ! angle 119.2144 ANGL C19 C18 H18 ! angle 120.3721 ANGL C17 C18 H18 ! angle 120.4134 ANGL C17 C16 C08 ! angle 118.4317 ANGL C17 C16 H16 ! angle 120.7626 ANGL C17 O02 H02 ! angle 109.4552 ANGL C14 C12 C13 ! angle 112.8813 ANGL C14 C12 N05 ! angle 101.3038 ANGL C14 C12 H12 ! angle 110.7901 ANGL C14 C15 C11 ! angle 104.2230 ANGL C14 C15 H152 ! angle 110.7444 ANGL C14 C15 H153 ! angle 110.2949 ANGL C13 C12 N05 ! angle 109.9110 ANGL C13 C12 H12 ! angle 110.7949 ANGL C13 N04 C04 ! angle 119.6112 ANGL C13 N04 C10 ! angle 114.3003 ANGL C18 C17 C16 ! angle 124.5376 ANGL C18 C17 O02 ! angle 123.3391 ANGL C01 C02 C07 ! angle 114.5929 ANGL C01 C02 N01 ! angle 123.1973 ANGL C01 C04 N02 ! angle 122.2824 ANGL C01 C04 N04 ! angle 120.4471 ANGL C01 C05 N03 ! angle 122.4319 ANGL C01 C05 H05 ! angle 118.7895 ANGL C02 C01 C04 ! angle 114.4111 ANGL C02 C01 C05 ! angle 119.7888 ANGL C02 C07 C06 ! angle 123.0251 ANGL C02 C07 F01 ! angle 116.0432 ANGL C02 N01 C03 ! angle 114.5293 ANGL C03 N02 C04 ! angle 116.3280 ANGL C03 O01 C09 ! angle 117.6926 ANGL C04 C01 C05 ! angle 125.5476 ANGL C04 N04 C10 ! angle 121.7426 ANGL C05 N03 C06 ! angle 119.9228 ANGL C06 C07 F01 ! angle 120.9313 ANGL C06 C08 C16 ! angle 116.4053 ANGL C07 C02 N01 ! angle 122.1852 ANGL C07 C06 C08 ! angle 116.4227 ANGL C07 C06 N03 ! angle 119.2524 ANGL C08 C06 N03 ! angle 123.0284 ANGL C08 C16 H16 ! angle 120.8057 ANGL C09 C25 C26 ! angle 110.0504 ANGL C09 C25 C31 ! angle 109.1271 ANGL C09 C25 N06 ! angle 110.8913 ANGL C10 C11 C15 ! angle 114.3727 ANGL C10 C11 N05 ! angle 108.9759 ANGL C10 C11 H11 ! angle 110.0381 ANGL C11 C10 N04 ! angle 108.7867 ANGL C11 C10 H102 ! angle 109.6504 ANGL C11 C10 H103 ! angle 109.6250 ANGL C11 C15 H152 ! angle 110.7568 ANGL C11 C15 H153 ! angle 110.3309 ANGL C11 N05 C12 ! angle 100.0719 ANGL C11 N05 HN03 ! angle 110.9770 ANGL C12 C14 C15 ! angle 107.4580 ANGL C12 C14 H142 ! angle 109.9593 ANGL C12 C14 H143 ! angle 109.7905 ANGL C12 C13 N04 ! angle 109.8167 ANGL C12 C13 H132 ! angle 109.3444 ANGL C12 C13 H133 ! angle 109.4245 ANGL C12 N05 HN03 ! angle 110.9570 ANGL C15 C14 H142 ! angle 109.9597 ANGL C15 C14 H143 ! angle 109.8175 ANGL C15 C11 N05 ! angle 103.1586 ANGL C15 C11 H11 ! angle 110.0357 ANGL C16 C17 O02 ! angle 112.0940 ANGL C25 C09 O01 ! angle 104.8575 ANGL C25 C09 H092 ! angle 110.5828 ANGL C25 C09 H093 ! angle 110.2221 ANGL C25 C26 C27 ! angle 103.4589 ANGL C25 C26 H262 ! angle 110.9410 ANGL C25 C26 H263 ! angle 110.3996 ANGL C25 C31 C30 ! angle 99.7604 ANGL C25 C31 H312 ! angle 111.8481 ANGL C25 C31 H313 ! angle 111.0042 ANGL C25 N06 C28 ! angle 108.3290 ANGL C25 N06 C29 ! angle 107.3297 ANGL C25 N06 H06 ! angle 108.4995 ANGL C26 C25 C31 ! angle 113.4624 ANGL C26 C25 N06 ! angle 105.1830 ANGL C26 C27 C28 ! angle 104.4023 ANGL C26 C27 F02 ! angle 107.9968 ANGL C26 C27 H27 ! angle 110.9539 ANGL C27 C26 H262 ! angle 110.9718 ANGL C27 C26 H263 ! angle 110.4528 ANGL C27 C28 N06 ! angle 103.6257 ANGL C27 C28 H282 ! angle 110.9151 ANGL C27 C28 H283 ! angle 110.4388 ANGL C28 C27 F02 ! angle 111.3063 ANGL C28 C27 H27 ! angle 110.9879 ANGL C28 N06 C29 ! angle 115.4881 ANGL C28 N06 H06 ! angle 108.4836 ANGL C29 C30 C31 ! angle 103.9196 ANGL C29 C30 H302 ! angle 110.8677 ANGL C29 C30 H303 ! angle 110.3650 ANGL C29 N06 H06 ! angle 108.5269 ANGL C30 C29 N06 ! angle 103.3637 ANGL C30 C29 H292 ! angle 110.9713 ANGL C30 C29 H293 ! angle 110.4176 ANGL C30 C31 H312 ! angle 111.8288 ANGL C30 C31 H313 ! angle 111.0014 ANGL C31 C25 N06 ! angle 108.0674 ANGL C31 C30 H302 ! angle 110.8175 ANGL C31 C30 H303 ! angle 110.3740 ANGL C32 C33 H33 ! angle 179.9630 ANGL F02 C27 H27 ! angle 110.9727 ANGL N01 C03 N02 ! angle 128.9984 ANGL N01 C03 O01 ! angle 115.0177 ANGL N02 C03 O01 ! angle 115.9775 ANGL N02 C04 N04 ! angle 117.2671 ANGL N03 C05 H05 ! angle 118.7786 ANGL N04 C13 H132 ! angle 109.4003 ANGL N04 C13 H133 ! angle 109.4137 ANGL N04 C10 H102 ! angle 109.6228 ANGL N04 C10 H103 ! angle 109.5658 ANGL N05 C11 H11 ! angle 110.0223 ANGL N05 C12 H12 ! angle 110.8107 ANGL N06 C28 H282 ! angle 110.8779 ANGL N06 C28 H283 ! angle 110.3998 ANGL N06 C29 H292 ! angle 110.9354 ANGL N06 C29 H293 ! angle 110.4499 ANGL O01 C09 H092 ! angle 110.6241 ANGL O01 C09 H093 ! angle 110.2167 ANGL H142 C14 H143 ! angle 109.8225 ANGL H132 C13 H133 ! angle 109.4271 ANGL H092 C09 H093 ! angle 110.2230 ANGL H102 C10 H103 ! angle 109.5745 ANGL H152 C15 H153 ! angle 110.3451 ANGL H262 C26 H263 ! angle 110.4326 ANGL H282 C28 H283 ! angle 110.4087 ANGL H292 C29 H293 ! angle 110.5080 ANGL H302 C30 H303 ! angle 110.3397 ANGL H312 C31 H313 ! angle 110.9466 DIHE C23 C22 C21 C19 ! dihe -1.0533 DIHE H22 C22 C21 C19 ! dihe 178.9709 DIHE C23 C22 C21 H21 ! dihe 178.9405 DIHE H22 C22 C21 H21 ! dihe -1.0352 DIHE C21 C22 C23 C24 ! dihe -0.7388 DIHE H22 C22 C23 C24 ! dihe 179.2369 DIHE C21 C22 C23 F23 ! dihe -177.4354 DIHE H22 C22 C23 F23 ! dihe 2.5403 DIHE C22 C21 C19 C20 ! dihe -0.2433 DIHE H21 C21 C19 C20 ! dihe 179.7629 DIHE C22 C21 C19 C18 ! dihe 177.1047 DIHE H21 C21 C19 C18 ! dihe -2.8892 DIHE C22 C23 C24 C20 ! dihe 3.6036 DIHE F23 C23 C24 C20 ! dihe -179.6954 DIHE C22 C23 C24 C32 ! dihe -174.9773 DIHE F23 C23 C24 C32 ! dihe 1.7237 DIHE C19 C20 C24 C23 ! dihe -4.5813 DIHE C08 C20 C24 C23 ! dihe 178.0739 DIHE C19 C20 C24 C32 ! dihe 173.9868 DIHE C08 C20 C24 C32 ! dihe -3.3580 DIHE C24 C20 C19 C21 ! dihe 3.0053 DIHE C08 C20 C19 C21 ! dihe -179.5280 DIHE C24 C20 C19 C18 ! dihe -174.3624 DIHE C08 C20 C19 C18 ! dihe 3.1043 DIHE C24 C20 C08 C06 ! dihe -14.4954 DIHE C19 C20 C08 C06 ! dihe 168.1532 DIHE C24 C20 C08 C16 ! dihe 175.0613 DIHE C19 C20 C08 C16 ! dihe -2.2901 DIHE C23 C24 C32 C33 ! dihe 26.4534 DIHE C20 C24 C32 C33 ! dihe -152.0629 DIHE C21 C19 C18 C17 ! dihe -177.6986 DIHE C20 C19 C18 C17 ! dihe -0.5420 DIHE C21 C19 C18 H18 ! dihe 2.3160 DIHE C20 C19 C18 H18 ! dihe 179.4727 DIHE C16 C17 C18 C19 ! dihe -2.8778 DIHE O02 C17 C18 C19 ! dihe 174.9960 DIHE C16 C17 C18 H18 ! dihe 177.1075 DIHE O02 C17 C18 H18 ! dihe -5.0187 DIHE C18 C17 C16 C08 ! dihe 3.5337 DIHE O02 C17 C16 C08 ! dihe -174.5493 DIHE C18 C17 C16 H16 ! dihe -176.4863 DIHE O02 C17 C16 H16 ! dihe 5.4307 DIHE C18 C17 O02 H02 ! dihe 121.8924 DIHE C16 C17 O02 H02 ! dihe -59.9978 DIHE C15 C14 C12 C13 ! dihe 89.2395 DIHE H142 C14 C12 C13 ! dihe -151.0958 DIHE H143 C14 C12 C13 ! dihe -30.1583 DIHE C15 C14 C12 N05 ! dihe -28.2327 DIHE H142 C14 C12 N05 ! dihe 91.4320 DIHE H143 C14 C12 N05 ! dihe -147.6305 DIHE C15 C14 C12 H12 ! dihe -145.8416 DIHE H142 C14 C12 H12 ! dihe -26.1769 DIHE H143 C14 C12 H12 ! dihe 94.7605 DIHE C12 C14 C15 C11 ! dihe -0.5157 DIHE H142 C14 C15 C11 ! dihe -120.1802 DIHE H143 C14 C15 C11 ! dihe 118.8648 DIHE C12 C14 C15 H152 ! dihe -119.6564 DIHE H142 C14 C15 H152 ! dihe 120.6792 DIHE H143 C14 C15 H152 ! dihe -0.2759 DIHE C12 C14 C15 H153 ! dihe 117.9013 DIHE H142 C14 C15 H153 ! dihe -1.7631 DIHE H143 C14 C15 H153 ! dihe -122.7182 DIHE N04 C13 C12 C14 ! dihe -52.4481 DIHE H132 C13 C12 C14 ! dihe -172.4949 DIHE H133 C13 C12 C14 ! dihe 67.6649 DIHE N04 C13 C12 N05 ! dihe 59.8325 DIHE H132 C13 C12 N05 ! dihe -60.2143 DIHE H133 C13 C12 N05 ! dihe 179.9455 DIHE N04 C13 C12 H12 ! dihe -177.3643 DIHE H132 C13 C12 H12 ! dihe 62.5888 DIHE H133 C13 C12 H12 ! dihe -57.2514 DIHE C12 C13 N04 C04 ! dihe 114.1925 DIHE H132 C13 N04 C04 ! dihe -125.7946 DIHE H133 C13 N04 C04 ! dihe -5.9270 DIHE C12 C13 N04 C10 ! dihe -42.8183 DIHE H132 C13 N04 C10 ! dihe 77.1945 DIHE H133 C13 N04 C10 ! dihe -162.9378 DIHE C04 C01 C02 C07 ! dihe -177.8663 DIHE C05 C01 C02 C07 ! dihe 7.5901 DIHE C04 C01 C02 N01 ! dihe 0.3629 DIHE C05 C01 C02 N01 ! dihe -174.1808 DIHE C02 C01 C04 N02 ! dihe -4.2381 DIHE C05 C01 C04 N02 ! dihe 169.9406 DIHE C02 C01 C04 N04 ! dihe 176.4517 DIHE C05 C01 C04 N04 ! dihe -9.3695 DIHE C02 C01 C05 N03 ! dihe -3.4940 DIHE C04 C01 C05 N03 ! dihe -177.3850 DIHE C02 C01 C05 H05 ! dihe 176.5243 DIHE C04 C01 C05 H05 ! dihe 2.6333 DIHE C01 C02 C07 C06 ! dihe -3.3084 DIHE N01 C02 C07 C06 ! dihe 178.4425 DIHE C01 C02 C07 F01 ! dihe 176.9288 DIHE N01 C02 C07 F01 ! dihe -1.3203 DIHE C01 C02 N01 C03 ! dihe 3.6018 DIHE C07 C02 N01 C03 ! dihe -178.3008 DIHE N02 C03 N01 C02 ! dihe -4.6400 DIHE O01 C03 N01 C02 ! dihe 174.3963 DIHE N01 C03 N02 C04 ! dihe 1.0516 DIHE O01 C03 N02 C04 ! dihe -177.9770 DIHE N01 C03 O01 C09 ! dihe 173.8826 DIHE N02 C03 O01 C09 ! dihe -6.9504 DIHE C01 C04 N02 C03 ! dihe 3.6689 DIHE N04 C04 N02 C03 ! dihe -177.0002 DIHE C01 C04 N04 C13 ! dihe 159.7629 DIHE N02 C04 N04 C13 ! dihe -19.5810 DIHE C01 C04 N04 C10 ! dihe -44.9810 DIHE N02 C04 N04 C10 ! dihe 135.6751 DIHE C01 C05 N03 C06 ! dihe -6.0594 DIHE H05 C05 N03 C06 ! dihe 173.9224 DIHE C08 C06 C07 C02 ! dihe -173.2052 DIHE N03 C06 C07 C02 ! dihe -5.8094 DIHE C08 C06 C07 F01 ! dihe 6.5464 DIHE N03 C06 C07 F01 ! dihe 173.9422 DIHE C07 C06 C08 C20 ! dihe -66.8321 DIHE N03 C06 C08 C20 ! dihe 126.2933 DIHE C07 C06 C08 C16 ! dihe 103.6700 DIHE N03 C06 C08 C16 ! dihe -63.2045 DIHE C07 C06 N03 C05 ! dihe 10.3602 DIHE C08 C06 N03 C05 ! dihe 176.8813 DIHE C20 C08 C16 C17 ! dihe -0.7297 DIHE C06 C08 C16 C17 ! dihe -172.0887 DIHE C20 C08 C16 H16 ! dihe 179.2902 DIHE C06 C08 C16 H16 ! dihe 7.9313 DIHE O01 C09 C25 C26 ! dihe 55.5841 DIHE H092 C09 C25 C26 ! dihe -63.6836 DIHE H093 C09 C25 C26 ! dihe 174.1869 DIHE O01 C09 C25 C31 ! dihe -179.3039 DIHE H092 C09 C25 C31 ! dihe 61.4283 DIHE H093 C09 C25 C31 ! dihe -60.7012 DIHE O01 C09 C25 N06 ! dihe -60.3746 DIHE H092 C09 C25 N06 ! dihe -179.6423 DIHE H093 C09 C25 N06 ! dihe 58.2281 DIHE C25 C09 O01 C03 ! dihe 167.4274 DIHE H092 C09 O01 C03 ! dihe -73.3326 DIHE H093 C09 O01 C03 ! dihe 48.8210 DIHE N04 C10 C11 C15 ! dihe 53.8578 DIHE H102 C10 C11 C15 ! dihe -66.0184 DIHE H103 C10 C11 C15 ! dihe 173.6493 DIHE N04 C10 C11 N05 ! dihe -60.9809 DIHE H102 C10 C11 N05 ! dihe 179.1429 DIHE H103 C10 C11 N05 ! dihe 58.8106 DIHE N04 C10 C11 H11 ! dihe 178.3016 DIHE H102 C10 C11 H11 ! dihe 58.4255 DIHE H103 C10 C11 H11 ! dihe -61.9069 DIHE C11 C10 N04 C13 ! dihe 43.7161 DIHE H102 C10 N04 C13 ! dihe 163.6094 DIHE H103 C10 N04 C13 ! dihe -76.1122 DIHE C11 C10 N04 C04 ! dihe -112.7511 DIHE H102 C10 N04 C04 ! dihe 7.1421 DIHE H103 C10 N04 C04 ! dihe 127.4205 DIHE C10 C11 C15 C14 ! dihe -88.9318 DIHE N05 C11 C15 C14 ! dihe 29.2666 DIHE H11 C11 C15 C14 ! dihe 146.6231 DIHE C10 C11 C15 H152 ! dihe 30.2004 DIHE N05 C11 C15 H152 ! dihe 148.3988 DIHE H11 C11 C15 H152 ! dihe -94.2447 DIHE C10 C11 C15 H153 ! dihe 152.6758 DIHE N05 C11 C15 H153 ! dihe -89.1258 DIHE H11 C11 C15 H153 ! dihe 28.2306 DIHE C10 C11 N05 C12 ! dihe 75.1056 DIHE C15 C11 N05 C12 ! dihe -46.8014 DIHE H11 C11 N05 C12 ! dihe -164.1673 DIHE C10 C11 N05 HN03 ! dihe -167.6910 DIHE C15 C11 N05 HN03 ! dihe 70.4020 DIHE H11 C11 N05 HN03 ! dihe -46.9639 DIHE C14 C12 N05 C11 ! dihe 45.3771 DIHE C13 C12 N05 C11 ! dihe -74.2351 DIHE H12 C12 N05 C11 ! dihe 162.9711 DIHE C14 C12 N05 HN03 ! dihe -71.8412 DIHE C13 C12 N05 HN03 ! dihe 168.5466 DIHE H12 C12 N05 HN03 ! dihe 45.7528 DIHE C09 C25 C26 C27 ! dihe -136.7708 DIHE C31 C25 C26 C27 ! dihe 100.6373 DIHE N06 C25 C26 C27 ! dihe -17.2739 DIHE C09 C25 C26 H262 ! dihe 104.1757 DIHE C31 C25 C26 H262 ! dihe -18.4161 DIHE N06 C25 C26 H262 ! dihe -136.3273 DIHE C09 C25 C26 H263 ! dihe -18.5843 DIHE C31 C25 C26 H263 ! dihe -141.1761 DIHE N06 C25 C26 H263 ! dihe 100.9127 DIHE C09 C25 C31 C30 ! dihe 98.9410 DIHE C26 C25 C31 C30 ! dihe -137.9582 DIHE N06 C25 C31 C30 ! dihe -21.7326 DIHE C09 C25 C31 H312 ! dihe -19.4486 DIHE C26 C25 C31 H312 ! dihe 103.6522 DIHE N06 C25 C31 H312 ! dihe -140.1221 DIHE C09 C25 C31 H313 ! dihe -143.9565 DIHE C26 C25 C31 H313 ! dihe -20.8556 DIHE N06 C25 C31 H313 ! dihe 95.3700 DIHE C09 C25 N06 C28 ! dihe 112.3299 DIHE C26 C25 N06 C28 ! dihe -6.6057 DIHE C31 C25 N06 C28 ! dihe -128.1040 DIHE C09 C25 N06 C29 ! dihe -122.3426 DIHE C26 C25 N06 C29 ! dihe 118.7217 DIHE C31 C25 N06 C29 ! dihe -2.7765 DIHE C09 C25 N06 H06 ! dihe -5.2520 DIHE C26 C25 N06 H06 ! dihe -124.1877 DIHE C31 C25 N06 H06 ! dihe 114.3141 DIHE C25 C26 C27 C28 ! dihe 34.6189 DIHE H262 C26 C27 C28 ! dihe 153.6512 DIHE H263 C26 C27 C28 ! dihe -83.5307 DIHE C25 C26 C27 F02 ! dihe -83.9272 DIHE H262 C26 C27 F02 ! dihe 35.1051 DIHE H263 C26 C27 F02 ! dihe 157.9232 DIHE C25 C26 C27 H27 ! dihe 154.2437 DIHE H262 C26 C27 H27 ! dihe -86.7240 DIHE H263 C26 C27 H27 ! dihe 36.0941 DIHE C26 C27 C28 N06 ! dihe -39.0616 DIHE F02 C27 C28 N06 ! dihe 77.2048 DIHE H27 C27 C28 N06 ! dihe -158.6634 DIHE C26 C27 C28 H282 ! dihe -158.0872 DIHE F02 C27 C28 H282 ! dihe -41.8208 DIHE H27 C27 C28 H282 ! dihe 82.3109 DIHE C26 C27 C28 H283 ! dihe 79.1738 DIHE F02 C27 C28 H283 ! dihe -164.5598 DIHE H27 C27 C28 H283 ! dihe -40.4281 DIHE C27 C28 N06 C25 ! dihe 28.1361 DIHE H282 C28 N06 C25 ! dihe 147.1873 DIHE H283 C28 N06 C25 ! dihe -90.1263 DIHE C27 C28 N06 C29 ! dihe -92.2317 DIHE H282 C28 N06 C29 ! dihe 26.8195 DIHE H283 C28 N06 C29 ! dihe 149.5059 DIHE C27 C28 N06 H06 ! dihe 145.7282 DIHE H282 C28 N06 H06 ! dihe -95.2206 DIHE H283 C28 N06 H06 ! dihe 27.4658 DIHE N06 C29 C30 C31 ! dihe -41.5528 DIHE H292 C29 C30 C31 ! dihe -160.5239 DIHE H293 C29 C30 C31 ! dihe 76.5867 DIHE N06 C29 C30 H302 ! dihe -160.6523 DIHE H292 C29 C30 H302 ! dihe 80.3766 DIHE H293 C29 C30 H302 ! dihe -42.5128 DIHE N06 C29 C30 H303 ! dihe 76.7800 DIHE H292 C29 C30 H303 ! dihe -42.1911 DIHE H293 C29 C30 H303 ! dihe -165.0806 DIHE C30 C29 N06 C25 ! dihe 27.4513 DIHE H292 C29 N06 C25 ! dihe 146.4473 DIHE H293 C29 N06 C25 ! dihe -90.6655 DIHE C30 C29 N06 C28 ! dihe 148.3618 DIHE H292 C29 N06 C28 ! dihe -92.6423 DIHE H293 C29 N06 C28 ! dihe 30.2449 DIHE C30 C29 N06 H06 ! dihe -89.6213 DIHE H292 C29 N06 H06 ! dihe 29.3746 DIHE H293 C29 N06 H06 ! dihe 152.2618 DIHE C29 C30 C31 C25 ! dihe 38.4247 DIHE H302 C30 C31 C25 ! dihe 157.5585 DIHE H303 C30 C31 C25 ! dihe -79.9019 DIHE C29 C30 C31 H312 ! dihe 156.8286 DIHE H302 C30 C31 H312 ! dihe -84.0376 DIHE H303 C30 C31 H312 ! dihe 38.5019 DIHE C29 C30 C31 H313 ! dihe -78.6800 DIHE H302 C30 C31 H313 ! dihe 40.4539 DIHE H303 C30 C31 H313 ! dihe 162.9934 DIHE C24 C32 C33 H33 ! dihe -70.3124 IMPH C21 C23 C22 H22 IMPH C19 C22 C21 H21 IMPH C22 C24 C23 F23 IMPH C19 C24 C20 C08 IMPH C20 C23 C24 C32 IMPH C18 C21 C19 C20 IMPH C16 C18 C17 O02 IMPH C17 C19 C18 H18 IMPH C02 C04 C01 C05 IMPH C01 C07 C02 N01 IMPH N02 N01 C03 O01 IMPH C01 N02 C04 N04 IMPH C01 H05 C05 N03 IMPH C07 C08 C06 N03 IMPH C02 C06 C07 F01 IMPH C20 C16 C08 C06 IMPH C17 C08 C16 H16 IMPH C10 C13 N04 C04 * Force Field Parameter File. * BOND ka ka 461.10 1.398 ka ja 345.80 1.086 ka f 357.80 1.349 ka kp 450.20 1.406 ka kg 413.30 1.433 ka wj 384.00 1.364 k3 k3 300.90 1.538 k3 jk 330.60 1.097 k3 zj 326.60 1.464 k3 j1 330.60 1.097 ka zb 488.00 1.339 ka ws 376.60 1.370 ka zj 417.90 1.386 ka j4 341.50 1.089 kp kp 351.40 1.485 kp zb 488.50 1.339 k3 ws 308.60 1.432 k3 z3 325.90 1.465 k3 z4 283.30 1.511 k3 f 356.90 1.350 k3 jx 338.70 1.091 k1 kg 865.10 1.216 k1 ja 374.70 1.067 jz z3 392.40 1.019 jz z4 373.20 1.030 jw wj 371.40 0.973 ANGLE ka ka ka 66.620 120.020 ka ka ja 48.180 119.880 ka ka f 67.090 118.960 ka ka kg 65.720 120.270 ka kp kp 64.050 121.110 ka kp ka 66.720 118.380 ka ka kp 66.260 120.690 ka kg k1 56.740 179.570 ka wj jw 49.000 108.580 k3 k3 k3 62.860 111.510 k3 k3 z3 66.020 111.040 k3 k3 j1 46.390 109.560 k3 k3 jk 46.340 109.800 k3 zj ka 63.390 119.980 k3 zj k3 63.250 114.510 ka ka wj 69.520 119.900 ka ka zb 68.830 122.940 ka ka zj 68.290 120.950 ka ka j4 48.060 120.340 ka zb ka 68.350 117.220 ka ws k3 62.520 117.960 ka zb kp 68.110 118.050 kp ka f 66.770 119.420 ka kp zb 69.010 121.620 kp kp zb 68.200 116.610 kp ka ja 47.980 119.860 k3 k3 z4 64.180 114.210 k3 k3 zj 66.210 110.460 k3 z3 k3 63.820 112.350 k3 z3 jz 47.420 109.290 k3 k3 ws 68.000 107.970 k3 z4 k3 62.620 109.660 k3 z4 jz 45.850 110.110 k3 k3 f 66.110 109.240 k3 k3 jx 46.200 110.560 kg k1 ja 43.940 178.830 f k3 j1 51.350 107.900 zb ka zb 70.920 127.260 zb ka ws 72.690 119.720 zb ka zj 72.660 116.940 zb ka j4 51.880 116.030 zj k3 j1 49.570 109.790 z3 k3 j1 49.530 109.880 z4 k3 jx 48.650 108.010 ws k3 j1 50.800 109.780 jk k3 jk 39.400 107.580 j1 k3 j1 39.240 108.460 jx k3 jx 39.220 109.750 DIHEDRAL X ka ka X 3.625 2 180.0 X ka kp X 3.625 2 180.0 ka ka kg k1 0.000 2 180.0 ! same as X c1 ca X X ka wj X 0.900 2 180.0 k3 k3 k3 k3 0.180 3 0.0 k3 k3 k3 k3 0.250 2 180.0 k3 k3 k3 k3 0.200 1 180.0 X k3 k3 X 0.156 3 0.0 jk k3 k3 k3 0.160 3 0.0 jk k3 k3 jk 0.150 3 0.0 X k3 zj X 0.000 2 0.0 X ka zb X 4.800 2 180.0 X ka ws X 0.900 2 180.0 X ka zj X 1.050 2 180.0 X kp kp X 1.000 2 180.0 ka kp zb ka 4.800 2 180.0 ! same as X ca nb X kp kp zb ka 4.800 2 180.0 ! same as ca cp nb ca X k3 ws X 0.383 3 0.0 k3 k3 z3 k3 0.300 3 0.0 k3 k3 z3 k3 0.480 2 180.0 X k3 z3 X 0.300 3 0.0 k3 k3 z4 k3 0.156 3 0.0 X k3 z4 X 0.156 3 0.0 jk k3 k3 f 0.000 3 0.0 jk k3 k3 f 0.190 1 0.0 X k1 kg X 0.000 2 180.0 IMPHI X X ka ja 1.100 2 180.0 ka ka ka f 1.100 2 180.0 ka ka ka kp 1.100 2 180.0 ! Using default value ka ka ka kg 1.100 2 180.0 ! Using default value ka ka ka ka 1.100 2 180.0 ! Using default value ka ka ka wj 1.100 2 180.0 ! Using default value ka ka ka zb 1.100 2 180.0 ! Using default value zb zb ka ws 1.100 2 180.0 ! Using default value ka zb ka zj 1.100 2 180.0 ! Using default value ka j4 ka zb 1.100 2 180.0 ! Using default value ka kp kp zb 1.100 2 180.0 ! Using default value ka kp ka f 1.100 2 180.0 ! Using default value ka ka kp kp 1.100 2 180.0 ! Using default value k3 k3 zj ka 1.100 2 180.0 ! Using default value NONBONDED NBXMOD 5 GROUP SWITCH CDIEL - CUTNB 14.0 CTOFNB 12.0 CTONNB 10.0 EPS 1.0 E14FAC 0.83333333 WMIN 1.4 ! Emin Rmin/2 Emin/2 Rmin (for 1-4's) ! (kcal/mol) (A) ka 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 k3 0.00 -0.1094 1.9080 0.00 -0.0547 1.9080 kp 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 kg 0.00 -0.2100 1.9080 0.00 -0.1050 1.9080 k1 0.00 -0.2100 1.9080 0.00 -0.1050 1.9080 f 0.00 -0.0610 1.7500 0.00 -0.0305 1.7500 zb 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 zj 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 z3 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 z4 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 ws 0.00 -0.1700 1.6837 0.00 -0.0850 1.6837 wj 0.00 -0.2104 1.7210 0.00 -0.1052 1.7210 ja 0.00 -0.0150 1.4590 0.00 -0.0075 1.4590 jk 0.00 -0.0157 1.4870 0.00 -0.0078 1.4870 j1 0.00 -0.0157 1.3870 0.00 -0.0078 1.3870 j4 0.00 -0.0150 1.4090 0.00 -0.0075 1.4090 jx 0.00 -0.0157 1.1000 0.00 -0.0078 1.1000 jw 0.00 -0.0000 0.0000 0.00 -0.0000 0.0000 jz 0.00 -0.0157 0.6000 0.00 -0.0078 0.6000