* Topology File. BI-2865 * 99 1 MASS 1 k3 12.010000 MASS 2 zb 14.010000 MASS 3 ka 12.010000 MASS 4 kk 12.010000 MASS 5 kd 12.010000 MASS 6 kg 12.010000 MASS 7 z4 14.010000 MASS 8 zd 14.010000 MASS 9 zk 14.010000 MASS 10 zj 14.010000 MASS 11 z1 14.010000 MASS 12 ws 16.000000 MASS 13 ss 32.060000 MASS 14 jk 1.008000 MASS 15 jx 1.008000 MASS 16 j1 1.008000 MASS 17 ja 1.008000 MASS 18 j4 1.008000 MASS 19 jz 1.008000 RESI OFU 1.001 GROUP ATOM C4 k3 -0.095400 ATOM C5 k3 -0.105400 ATOM C6 k3 0.117800 ATOM C7 k3 0.143100 ATOM N12 zb -0.782000 ATOM C13 ka 0.627600 ATOM C15 k3 -0.009100 ATOM C17 k3 -0.077400 ATOM C20 kk -0.046300 ATOM C21 kk -0.189000 ATOM C22 kd 0.220500 ATOM C24 k3 -0.086100 ATOM C28 kk 0.454000 ATOM C1 k3 0.097100 ATOM C11 ka 0.666000 ATOM C14 ka -0.339600 ATOM C16 k3 -0.072400 ATOM C18 k3 0.002000 ATOM C19 kd -0.102400 ATOM C25 kd 0.519700 ATOM C3 k3 0.102500 ATOM C31 kg 0.344800 ATOM C33 k3 -0.108100 ATOM C9 ka 0.460200 ATOM N10 zb -0.655000 ATOM N2 z4 -0.673400 ATOM N27 zd -0.290300 ATOM N29 zk -0.684000 ATOM N30 zj -0.810200 ATOM N32 z1 -0.506800 ATOM O26 ws -0.115100 ATOM O8 ws -0.451100 ATOM S23 ss 0.043200 ATOM H40 jk 0.087200 ATOM H39 jk 0.087200 ATOM H42 jk 0.086700 ATOM H41 jk 0.086700 ATOM H44 jx 0.109200 ATOM H43 jx 0.109200 ATOM H45 j1 0.084700 ATOM H49 jk 0.065700 ATOM H48 jk 0.065700 ATOM H53 jk 0.066200 ATOM H52 jk 0.066200 ATOM H54 jk 0.053033 ATOM H55 jk 0.053033 ATOM H56 jk 0.053033 ATOM H34 jx 0.101033 ATOM H35 jx 0.101033 ATOM H36 jx 0.101033 ATOM H47 ja 0.186000 ATOM H50 jk 0.058200 ATOM H51 jk 0.058200 ATOM H38 jx 0.116700 ATOM H61 jk 0.069033 ATOM H59 jk 0.069033 ATOM H60 jk 0.069033 ATOM H46 j4 0.058100 ATOM H58 jz 0.428300 ATOM H57 jz 0.428300 ATOM H37 jz 0.483800 BOND C4 C5 ! dist 1.4896 BOND C4 C3 ! dist 1.5281 BOND C4 H40 ! dist 0.9788 BOND C4 H39 ! dist 0.9792 BOND C5 C6 ! dist 1.4958 BOND C5 H42 ! dist 0.9788 BOND C5 H41 ! dist 0.9795 BOND C6 N2 ! dist 1.5049 BOND C6 H44 ! dist 0.9785 BOND C6 H43 ! dist 0.9791 BOND C7 C3 ! dist 1.5306 BOND C7 C33 ! dist 1.5109 BOND C7 O8 ! dist 1.4579 BOND C7 H45 ! dist 0.9784 BOND N12 C13 ! dist 1.3250 BOND N12 C11 ! dist 1.3377 BOND C13 C14 ! dist 1.3968 BOND C13 O8 ! dist 1.3536 BOND C15 C16 ! dist 1.5058 BOND C15 C19 ! dist 1.4986 BOND C15 H49 ! dist 0.9796 BOND C15 H48 ! dist 0.9787 BOND C17 C16 ! dist 1.5201 BOND C17 C18 ! dist 1.5530 BOND C17 H53 ! dist 0.9792 BOND C17 H52 ! dist 0.9781 BOND C20 C21 ! dist 1.4345 BOND C20 C18 ! dist 1.5060 BOND C20 C19 ! dist 1.3549 BOND C21 C22 ! dist 1.3843 BOND C21 C31 ! dist 1.4250 BOND C22 N30 ! dist 1.3643 BOND C22 S23 ! dist 1.7246 BOND C24 C18 ! dist 1.5339 BOND C24 H54 ! dist 0.9791 BOND C24 H55 ! dist 0.9787 BOND C24 H56 ! dist 0.9782 BOND C28 C11 ! dist 1.4583 BOND C28 N27 ! dist 1.3078 BOND C28 N29 ! dist 1.3713 BOND C1 N2 ! dist 1.4954 BOND C1 H34 ! dist 0.9793 BOND C1 H35 ! dist 0.9796 BOND C1 H36 ! dist 0.9784 BOND C11 N10 ! dist 1.3510 BOND C14 C9 ! dist 1.3777 BOND C14 H47 ! dist 0.9798 BOND C16 H50 ! dist 0.9783 BOND C16 H51 ! dist 0.9788 BOND C18 C25 ! dist 1.4954 BOND C19 S23 ! dist 1.7462 BOND C25 N29 ! dist 1.2800 BOND C25 O26 ! dist 1.3358 BOND C3 N2 ! dist 1.5171 BOND C3 H38 ! dist 0.9794 BOND C31 N32 ! dist 1.1442 BOND C33 H61 ! dist 0.9790 BOND C33 H59 ! dist 0.9788 BOND C33 H60 ! dist 0.9796 BOND C9 N10 ! dist 1.3363 BOND C9 H46 ! dist 0.9787 BOND N2 H37 ! dist 0.8832 BOND N27 O26 ! dist 1.4254 BOND N30 H58 ! dist 0.8826 BOND N30 H57 ! dist 0.8829 ANGL C4 C5 C6 ! angle 103.0207 ANGL C4 C5 H42 ! angle 111.4047 ANGL C4 C5 H41 ! angle 111.4062 ANGL C4 C3 C7 ! angle 115.1849 ANGL C4 C3 N2 ! angle 102.4396 ANGL C4 C3 H38 ! angle 107.6019 ANGL C5 C4 C3 ! angle 104.2507 ANGL C5 C4 H40 ! angle 110.7383 ANGL C5 C4 H39 ! angle 110.7366 ANGL C5 C6 N2 ! angle 106.2773 ANGL C5 C6 H44 ! angle 111.6999 ANGL C5 C6 H43 ! angle 111.6662 ANGL C6 C5 H42 ! angle 111.3584 ANGL C6 C5 H41 ! angle 111.3209 ANGL C6 N2 C1 ! angle 113.3857 ANGL C6 N2 C3 ! angle 107.2886 ANGL C6 N2 H37 ! angle 108.2938 ANGL C7 C3 N2 ! angle 112.1259 ANGL C7 C3 H38 ! angle 111.5600 ANGL C7 C33 H61 ! angle 112.0242 ANGL C7 C33 H59 ! angle 112.0725 ANGL C7 C33 H60 ! angle 111.9717 ANGL C7 O8 C13 ! angle 118.9365 ANGL N12 C13 C14 ! angle 124.2123 ANGL N12 C13 O8 ! angle 119.8936 ANGL N12 C11 C28 ! angle 123.9381 ANGL N12 C11 N10 ! angle 125.7151 ANGL C13 N12 C11 ! angle 115.7884 ANGL C13 C14 C9 ! angle 114.5758 ANGL C13 C14 H47 ! angle 122.9766 ANGL C15 C16 C17 ! angle 110.1715 ANGL C15 C16 H50 ! angle 110.1157 ANGL C15 C16 H51 ! angle 110.1272 ANGL C15 C19 C20 ! angle 125.6628 ANGL C15 C19 S23 ! angle 121.8013 ANGL C17 C16 H50 ! angle 110.0621 ANGL C17 C16 H51 ! angle 110.0089 ANGL C17 C18 C20 ! angle 109.6969 ANGL C17 C18 C24 ! angle 110.5572 ANGL C17 C18 C25 ! angle 106.9674 ANGL C20 C21 C22 ! angle 113.2060 ANGL C20 C21 C31 ! angle 126.4928 ANGL C20 C18 C24 ! angle 109.5732 ANGL C20 C18 C25 ! angle 111.1543 ANGL C20 C19 S23 ! angle 112.5157 ANGL C21 C20 C18 ! angle 125.1984 ANGL C21 C20 C19 ! angle 111.7731 ANGL C21 C22 N30 ! angle 127.9443 ANGL C21 C22 S23 ! angle 111.1418 ANGL C21 C31 N32 ! angle 176.0131 ANGL C22 C21 C31 ! angle 120.2862 ANGL C22 N30 H58 ! angle 124.5087 ANGL C22 N30 H57 ! angle 124.4844 ANGL C22 S23 C19 ! angle 91.3364 ANGL C24 C18 C25 ! angle 108.8634 ANGL C28 C11 N10 ! angle 110.1644 ANGL C28 N27 O26 ! angle 103.1596 ANGL C28 N29 C25 ! angle 102.4672 ANGL C1 N2 C3 ! angle 116.0116 ANGL C1 N2 H37 ! angle 106.3640 ANGL C11 C28 N27 ! angle 123.1022 ANGL C11 C28 N29 ! angle 122.3838 ANGL C11 N10 C9 ! angle 115.9325 ANGL C14 C13 O8 ! angle 115.8925 ANGL C14 C9 N10 ! angle 123.7207 ANGL C14 C9 H46 ! angle 121.0478 ANGL C16 C15 C19 ! angle 108.9272 ANGL C16 C15 H49 ! angle 109.2639 ANGL C16 C15 H48 ! angle 109.2909 ANGL C16 C17 C18 ! angle 114.1814 ANGL C16 C17 H53 ! angle 108.6979 ANGL C16 C17 H52 ! angle 108.7510 ANGL C18 C17 H53 ! angle 109.4718 ANGL C18 C17 H52 ! angle 109.4733 ANGL C18 C20 C19 ! angle 123.0140 ANGL C18 C24 H54 ! angle 111.3206 ANGL C18 C24 H55 ! angle 111.4095 ANGL C18 C24 H56 ! angle 111.4309 ANGL C18 C25 N29 ! angle 125.5447 ANGL C18 C25 O26 ! angle 119.5095 ANGL C19 C15 H49 ! angle 110.9712 ANGL C19 C15 H48 ! angle 110.9674 ANGL C25 O26 N27 ! angle 104.9588 ANGL C3 C4 H40 ! angle 111.4990 ANGL C3 C4 H39 ! angle 111.3916 ANGL C3 C7 C33 ! angle 112.8408 ANGL C3 C7 O8 ! angle 103.9632 ANGL C3 C7 H45 ! angle 110.8796 ANGL C3 N2 H37 ! angle 104.9422 ANGL C33 C7 O8 ! angle 110.5658 ANGL C33 C7 H45 ! angle 105.2449 ANGL C9 C14 H47 ! angle 122.4477 ANGL N10 C9 H46 ! angle 115.2315 ANGL N2 C6 H44 ! angle 108.1428 ANGL N2 C6 H43 ! angle 108.1065 ANGL N2 C1 H34 ! angle 108.8693 ANGL N2 C1 H35 ! angle 108.8673 ANGL N2 C1 H36 ! angle 108.9242 ANGL N2 C3 H38 ! angle 107.2666 ANGL N27 C28 N29 ! angle 114.4929 ANGL N29 C25 O26 ! angle 114.9143 ANGL N30 C22 S23 ! angle 120.9132 ANGL O8 C7 H45 ! angle 113.5578 ANGL H40 C4 H39 ! angle 108.2271 ANGL H42 C5 H41 ! angle 108.3164 ANGL H44 C6 H43 ! angle 110.7204 ANGL H49 C15 H48 ! angle 107.3859 ANGL H53 C17 H52 ! angle 105.9372 ANGL H54 C24 H55 ! angle 107.5224 ANGL H54 C24 H56 ! angle 107.4653 ANGL H55 C24 H56 ! angle 107.4804 ANGL H34 C1 H35 ! angle 109.9735 ANGL H34 C1 H36 ! angle 110.0859 ANGL H35 C1 H36 ! angle 110.0879 ANGL H50 C16 H51 ! angle 106.2859 ANGL H61 C33 H59 ! angle 106.8274 ANGL H61 C33 H60 ! angle 106.7813 ANGL H59 C33 H60 ! angle 106.8018 ANGL H58 N30 H57 ! angle 111.0069 DIHE C3 C4 C5 C6 ! dihe -41.2254 DIHE H40 C4 C5 C6 ! dihe -161.2574 DIHE H39 C4 C5 C6 ! dihe 78.6783 DIHE C3 C4 C5 H42 ! dihe 78.2567 DIHE H40 C4 C5 H42 ! dihe -41.7753 DIHE H39 C4 C5 H42 ! dihe -161.8396 DIHE C3 C4 C5 H41 ! dihe -160.6640 DIHE H40 C4 C5 H41 ! dihe 79.3040 DIHE H39 C4 C5 H41 ! dihe -40.7603 DIHE C5 C4 C3 C7 ! dihe -85.7721 DIHE H40 C4 C3 C7 ! dihe 33.7464 DIHE H39 C4 C3 C7 ! dihe 154.7668 DIHE C5 C4 C3 N2 ! dihe 36.2296 DIHE H40 C4 C3 N2 ! dihe 155.7481 DIHE H39 C4 C3 N2 ! dihe -83.2315 DIHE C5 C4 C3 H38 ! dihe 149.1136 DIHE H40 C4 C3 H38 ! dihe -91.3679 DIHE H39 C4 C3 H38 ! dihe 29.6525 DIHE C4 C5 C6 N2 ! dihe 29.9028 DIHE H42 C5 C6 N2 ! dihe -89.6113 DIHE H41 C5 C6 N2 ! dihe 149.4006 DIHE C4 C5 C6 H44 ! dihe -87.8285 DIHE H42 C5 C6 H44 ! dihe 152.6574 DIHE H41 C5 C6 H44 ! dihe 31.6692 DIHE C4 C5 C6 H43 ! dihe 147.5724 DIHE H42 C5 C6 H43 ! dihe 28.0582 DIHE H41 C5 C6 H43 ! dihe -92.9299 DIHE C5 C6 N2 C1 ! dihe -136.7670 DIHE H44 C6 N2 C1 ! dihe -16.6998 DIHE H43 C6 N2 C1 ! dihe 103.2247 DIHE C5 C6 N2 C3 ! dihe -7.3464 DIHE H44 C6 N2 C3 ! dihe 112.7208 DIHE H43 C6 N2 C3 ! dihe -127.3548 DIHE C5 C6 N2 H37 ! dihe 105.4413 DIHE H44 C6 N2 H37 ! dihe -134.4915 DIHE H43 C6 N2 H37 ! dihe -14.5671 DIHE C33 C7 C3 C4 ! dihe -73.1665 DIHE O8 C7 C3 C4 ! dihe 166.9983 DIHE H45 C7 C3 C4 ! dihe 44.6112 DIHE C33 C7 C3 N2 ! dihe 170.2081 DIHE O8 C7 C3 N2 ! dihe 50.3729 DIHE H45 C7 C3 N2 ! dihe -72.0142 DIHE C33 C7 C3 H38 ! dihe 49.8656 DIHE O8 C7 C3 H38 ! dihe -69.9697 DIHE H45 C7 C3 H38 ! dihe 167.6432 DIHE C3 C7 C33 H61 ! dihe -53.8394 DIHE O8 C7 C33 H61 ! dihe 62.1167 DIHE H45 C7 C33 H61 ! dihe -174.8789 DIHE C3 C7 C33 H59 ! dihe -173.9060 DIHE O8 C7 C33 H59 ! dihe -57.9498 DIHE H45 C7 C33 H59 ! dihe 65.0546 DIHE C3 C7 C33 H60 ! dihe 66.0973 DIHE O8 C7 C33 H60 ! dihe -177.9466 DIHE H45 C7 C33 H60 ! dihe -54.9422 DIHE C3 C7 O8 C13 ! dihe -154.7142 DIHE C33 C7 O8 C13 ! dihe 83.9194 DIHE H45 C7 O8 C13 ! dihe -34.1128 DIHE C11 N12 C13 C14 ! dihe -1.1241 DIHE C11 N12 C13 O8 ! dihe 179.3576 DIHE C13 N12 C11 C28 ! dihe 177.3841 DIHE C13 N12 C11 N10 ! dihe 2.7810 DIHE N12 C13 C14 C9 ! dihe -0.3703 DIHE O8 C13 C14 C9 ! dihe 179.1655 DIHE N12 C13 C14 H47 ! dihe 179.6359 DIHE O8 C13 C14 H47 ! dihe -0.8283 DIHE N12 C13 O8 C7 ! dihe 1.3949 DIHE C14 C13 O8 C7 ! dihe -178.1623 DIHE C19 C15 C16 C17 ! dihe 50.4929 DIHE H49 C15 C16 C17 ! dihe 171.8680 DIHE H48 C15 C16 C17 ! dihe -70.8942 DIHE C19 C15 C16 H50 ! dihe -71.0909 DIHE H49 C15 C16 H50 ! dihe 50.2841 DIHE H48 C15 C16 H50 ! dihe 167.5220 DIHE C19 C15 C16 H51 ! dihe 172.0177 DIHE H49 C15 C16 H51 ! dihe -66.6072 DIHE H48 C15 C16 H51 ! dihe 50.6306 DIHE C16 C15 C19 C20 ! dihe -22.6053 DIHE H49 C15 C19 C20 ! dihe -142.9334 DIHE H48 C15 C19 C20 ! dihe 97.7540 DIHE C16 C15 C19 S23 ! dihe 159.1550 DIHE H49 C15 C19 S23 ! dihe 38.8268 DIHE H48 C15 C19 S23 ! dihe -80.4858 DIHE C18 C17 C16 C15 ! dihe -62.2780 DIHE H53 C17 C16 C15 ! dihe 60.2516 DIHE H52 C17 C16 C15 ! dihe 175.1508 DIHE C18 C17 C16 H50 ! dihe 59.3377 DIHE H53 C17 C16 H50 ! dihe -178.1327 DIHE H52 C17 C16 H50 ! dihe -63.2336 DIHE C18 C17 C16 H51 ! dihe 176.1269 DIHE H53 C17 C16 H51 ! dihe -61.3436 DIHE H52 C17 C16 H51 ! dihe 53.5556 DIHE C16 C17 C18 C20 ! dihe 38.5285 DIHE H53 C17 C18 C20 ! dihe -83.5778 DIHE H52 C17 C18 C20 ! dihe 160.7050 DIHE C16 C17 C18 C24 ! dihe -82.4212 DIHE H53 C17 C18 C24 ! dihe 155.4725 DIHE H52 C17 C18 C24 ! dihe 39.7553 DIHE C16 C17 C18 C25 ! dihe 159.1909 DIHE H53 C17 C18 C25 ! dihe 37.0846 DIHE H52 C17 C18 C25 ! dihe -78.6326 DIHE C18 C20 C21 C22 ! dihe -179.9391 DIHE C19 C20 C21 C22 ! dihe 1.4152 DIHE C18 C20 C21 C31 ! dihe -1.3604 DIHE C19 C20 C21 C31 ! dihe 179.9939 DIHE C21 C20 C18 C17 ! dihe 173.0558 DIHE C19 C20 C18 C17 ! dihe -8.4441 DIHE C21 C20 C18 C24 ! dihe -65.4021 DIHE C19 C20 C18 C24 ! dihe 113.0980 DIHE C21 C20 C18 C25 ! dihe 54.9639 DIHE C19 C20 C18 C25 ! dihe -126.5360 DIHE C21 C20 C19 C15 ! dihe 179.8221 DIHE C18 C20 C19 C15 ! dihe 1.1419 DIHE C21 C20 C19 S23 ! dihe -1.7973 DIHE C18 C20 C19 S23 ! dihe 179.5225 DIHE C20 C21 C22 N30 ! dihe 179.9391 DIHE C31 C21 C22 N30 ! dihe 1.2623 DIHE C20 C21 C22 S23 ! dihe -0.3777 DIHE C31 C21 C22 S23 ! dihe -179.0545 DIHE C20 C21 C31 N32 ! dihe -155.4785 DIHE C22 C21 C31 N32 ! dihe 23.0087 DIHE C21 C22 N30 H58 ! dihe 179.9370 DIHE S23 C22 N30 H58 ! dihe 0.2815 DIHE C21 C22 N30 H57 ! dihe -0.0200 DIHE S23 C22 N30 H57 ! dihe -179.6755 DIHE C21 C22 S23 C19 ! dihe -0.5274 DIHE N30 C22 S23 C19 ! dihe 179.1813 DIHE H54 C24 C18 C17 ! dihe -179.7671 DIHE H55 C24 C18 C17 ! dihe 60.2208 DIHE H56 C24 C18 C17 ! dihe -59.8129 DIHE H54 C24 C18 C20 ! dihe 59.2097 DIHE H55 C24 C18 C20 ! dihe -60.8024 DIHE H56 C24 C18 C20 ! dihe 179.1639 DIHE H54 C24 C18 C25 ! dihe -62.5415 DIHE H55 C24 C18 C25 ! dihe 177.4463 DIHE H56 C24 C18 C25 ! dihe 57.4127 DIHE N27 C28 C11 N12 ! dihe 8.9599 DIHE N29 C28 C11 N12 ! dihe -169.2728 DIHE N27 C28 C11 N10 ! dihe -175.7063 DIHE N29 C28 C11 N10 ! dihe 6.0609 DIHE C11 C28 N27 O26 ! dihe -178.7091 DIHE N29 C28 N27 O26 ! dihe -0.3490 DIHE C11 C28 N29 C25 ! dihe 179.1260 DIHE N27 C28 N29 C25 ! dihe 0.7528 DIHE H34 C1 N2 C6 ! dihe -65.7633 DIHE H35 C1 N2 C6 ! dihe 174.3504 DIHE H36 C1 N2 C6 ! dihe 54.2929 DIHE H34 C1 N2 C3 ! dihe 169.3957 DIHE H35 C1 N2 C3 ! dihe 49.5094 DIHE H36 C1 N2 C3 ! dihe -70.5481 DIHE H34 C1 N2 H37 ! dihe 53.1444 DIHE H35 C1 N2 H37 ! dihe -66.7419 DIHE H36 C1 N2 H37 ! dihe 173.2007 DIHE N12 C11 N10 C9 ! dihe -2.6918 DIHE C28 C11 N10 C9 ! dihe -177.9235 DIHE C13 C14 C9 N10 ! dihe 0.4715 DIHE H47 C14 C9 N10 ! dihe -179.5347 DIHE C13 C14 C9 H46 ! dihe -179.5133 DIHE H47 C14 C9 H46 ! dihe 0.4805 DIHE C17 C18 C25 N29 ! dihe 122.8544 DIHE C20 C18 C25 N29 ! dihe -117.4159 DIHE C24 C18 C25 N29 ! dihe 3.3689 DIHE C17 C18 C25 O26 ! dihe -54.9963 DIHE C20 C18 C25 O26 ! dihe 64.7335 DIHE C24 C18 C25 O26 ! dihe -174.4818 DIHE C15 C19 S23 C22 ! dihe 179.8165 DIHE C20 C19 S23 C22 ! dihe 1.3646 DIHE C18 C25 N29 C28 ! dihe -178.8183 DIHE O26 C25 N29 C28 ! dihe -0.8808 DIHE C18 C25 O26 N27 ! dihe 178.7805 DIHE N29 C25 O26 N27 ! dihe 0.7087 DIHE C4 C3 N2 C6 ! dihe -17.4584 DIHE C7 C3 N2 C6 ! dihe 106.6044 DIHE H38 C3 N2 C6 ! dihe -130.5904 DIHE C4 C3 N2 C1 ! dihe 110.4526 DIHE C7 C3 N2 C1 ! dihe -125.4846 DIHE H38 C3 N2 C1 ! dihe -2.6793 DIHE C4 C3 N2 H37 ! dihe -132.5022 DIHE C7 C3 N2 H37 ! dihe -8.4394 DIHE H38 C3 N2 H37 ! dihe 114.3659 DIHE C14 C9 N10 C11 ! dihe 0.9177 DIHE H46 C9 N10 C11 ! dihe -179.0967 DIHE C28 N27 O26 C25 ! dihe -0.1834 IMPH C14 N12 C13 O8 IMPH C18 C21 C20 C19 IMPH C20 C22 C21 C31 IMPH C21 N30 C22 S23 IMPH C11 N29 C28 N27 IMPH C28 N12 C11 N10 IMPH C13 C9 C14 H47 IMPH C15 C20 C19 S23 IMPH C18 N29 C25 O26 IMPH C14 H46 C9 N10 IMPH C22 H58 N30 H57 * Force Field Parameter File. BI-2865 * BOND k3 k3 300.90 1.538 k3 jk 330.60 1.097 k3 z4 283.30 1.511 k3 jx 338.70 1.091 k3 ws 308.60 1.432 k3 j1 330.60 1.097 ka zb 488.00 1.339 ka ka 461.10 1.398 ka ws 376.60 1.370 k3 kd 334.80 1.502 kk kk 419.80 1.428 k3 kk 334.80 1.502 kk kd 500.90 1.373 kk kg 422.60 1.426 kd zj 435.20 1.373 kd ss 265.80 1.756 ka kk 385.10 1.456 kk zd 525.40 1.317 kk zk 441.10 1.369 ka ja 345.80 1.086 kd zk 525.40 1.317 kd ws 386.10 1.362 kg z1 943.10 1.157 ka j4 341.50 1.089 jz z4 373.20 1.030 zd ws 406.50 1.401 jz zj 404.60 1.012 ANGLE k3 k3 k3 62.860 111.510 k3 k3 jk 46.340 109.800 k3 k3 z4 64.180 114.210 k3 k3 jx 46.200 110.560 k3 z4 k3 62.620 109.660 k3 z4 jz 45.850 110.110 k3 ws ka 62.520 117.960 zb ka ka 68.830 122.940 zb ka ws 72.690 119.720 zb ka kk 68.720 117.750 zb ka zb 70.920 127.260 ka zb ka 68.350 117.220 ka ka ka 66.620 120.020 ka ka ja 48.180 119.880 k3 kd kk 64.710 119.450 k3 kd ss 60.750 121.530 k3 k3 kk 63.470 111.930 k3 k3 kd 63.470 111.930 kk kk kd 68.150 114.190 kk kk kg 63.750 125.910 kk k3 kd 63.970 112.890 kk kd ss 64.850 111.550 kk kk k3 64.620 115.970 kk kd zj 68.420 123.840 kk kg z1 59.290 178.620 kd kk kg 64.980 125.790 kd zj jz 48.900 115.630 kd ss kd 66.150 90.240 kk zd ws 73.280 104.670 kk zk kd 71.760 105.490 ka kk zd 67.600 123.240 ka kk zk 67.290 120.590 ka ka ws 69.580 119.200 ka ka j4 48.060 120.340 k3 kk kd 64.710 119.450 k3 kd zk 66.480 122.410 k3 kd ws 67.640 116.800 kd k3 jk 47.180 110.490 kd ws zd 67.780 108.370 k3 k3 ws 68.000 107.970 k3 k3 j1 46.390 109.560 zb ka j4 51.880 116.030 z4 k3 jx 48.650 108.010 zd kk zk 74.040 115.830 zk kd ws 74.400 116.740 zj kd ss 63.570 121.810 ws k3 j1 50.800 109.780 jk k3 jk 39.400 107.580 jx k3 jx 39.220 109.750 jz zj jz 40.070 115.120 DIHEDRAL 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 k3 k3 z4 k3 0.156 3 0.0 X k3 z4 X 0.156 3 0.0 jk k3 k3 ws 0.000 3 0.0 jk k3 k3 ws 0.250 1 0.0 X k3 ws X 0.383 3 0.0 X ka zb X 4.800 2 180.0 X ka ka X 3.625 2 180.0 X ka ws X 0.900 2 180.0 X k3 kd X 0.000 3 0.0 X kk kk X 4.000 2 180.0 X k3 kk X 0.000 3 0.0 X kk kd X 4.000 2 180.0 kk kk kg z1 0.000 2 180.0 ! same as X c1 cc X kd kk kg z1 0.000 2 180.0 ! same as X c1 cc X X kd zj X 1.050 2 180.0 kk kd ss kd 1.100 2 180.0 ! same as X c2 ss X zj kd ss kd 1.100 2 180.0 ! same as X c2 ss X zd kk ka zb 0.700 2 180.0 ! same as X c2 ca X zk kk ka zb 0.700 2 180.0 ! same as X c2 ca X X kk zd X 4.750 2 180.0 X kk zk X 4.750 2 180.0 k3 kd ss kd 1.100 2 180.0 ! same as X c2 ss X X kd zk X 4.750 2 180.0 k3 kd ws zd 1.050 2 180.0 ! same as X c2 os X zk kd ws zd 1.050 2 180.0 ! same as X c2 os X X zd ws X 4.800 2 180.0 IMPHI ka zb ka ws 1.100 2 180.0 ! Using default value k3 kk kk kd 1.100 2 180.0 ! Using default value kk kd kk kg 1.100 2 180.0 ! Using default value kk zj kd ss 1.100 2 180.0 ! Using default value ka zk kk zd 1.100 2 180.0 ! Using default value kk zb ka zb 1.100 2 180.0 ! Using default value X X ka ja 1.100 2 180.0 k3 kk kd ss 1.100 2 180.0 ! Using default value k3 zk kd ws 1.100 2 180.0 ! Using default value ka j4 ka zb 1.100 2 180.0 ! Using default value kd jz zj jz 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) k3 0.00 -0.1094 1.9080 0.00 -0.0547 1.9080 zb 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 ka 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 kk 0.00 -0.0860 1.9080 0.00 -0.0430 1.9080 kd 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 z4 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 zd 0.00 -0.1700 1.8240 0.00 -0.0850 1.8240 zk 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 z1 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 ss 0.00 -0.2500 2.0000 0.00 -0.1250 2.0000 jk 0.00 -0.0157 1.4870 0.00 -0.0078 1.4870 jx 0.00 -0.0157 1.1000 0.00 -0.0078 1.1000 j1 0.00 -0.0157 1.3870 0.00 -0.0078 1.3870 ja 0.00 -0.0150 1.4590 0.00 -0.0075 1.4590 j4 0.00 -0.0150 1.4090 0.00 -0.0075 1.4090 jz 0.00 -0.0157 0.6000 0.00 -0.0078 0.6000