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REM Solution 1 R1 0.081, Alpha = 0.0146 in P31c
REM Flack x = -0.072 ( 0.041 ) from Parsons' quotients
REM C19.667 N2.667 P4
TITL p-31c-neu in P-31c
CELL 0.71073 12.5067 12.5067 24.5615 90.000 90.000 120.000
ZERR 2 0.0043 0.0043 0.0085 0.000 0.000 0.000
LATT -1
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, 1/2+Z
SYMM X-Y, -Y, 1/2+Z
SYMM -X, -X+Y, 1/2+Z
SFAC C H N P Cl
UNIT 120 186 14 12 12
TEMP -173.000
OMIT 0 0 2
L.S. 10
BOND $H
ACTA
CONF
+include_some.dfx
LIST 4
FMAP 2
PLAN 40
WGHT 0.034600 0.643600
FVAR 0.22604 0.76052 0.85152
CL1 5 0.629304 0.639920 0.624939 11.00000 0.01547 0.01791 =
0.02428 -0.00077 -0.00018 0.00586
CL2 5 0.304944 0.322118 0.301971 11.00000 0.01480 0.01856 =
0.02708 0.00328 0.00049 0.00870
N3 3 0.333333 0.666667 0.451910 10.33333 0.03861 0.03861 =
0.08508 0.00000 0.00000 0.01931
C23 1 0.333333 0.666667 0.557385 10.33333 0.03402 0.03402 =
0.08915 0.00000 0.00000 0.01701
AFIX 137
H23A 2 0.402538 0.658074 0.570685 10.33333 -1.50000
H23B 2 0.255536 0.597462 0.570685 10.33333 -1.50000
H23C 2 0.341926 0.744464 0.570685 10.33333 -1.50000
AFIX 0
C24 1 0.333333 0.666667 0.498258 10.33333 0.02354 0.02354 =
0.08455 0.00000 0.00000 0.01177
REM ##########
REM Molekuel 1
REM ##########
P1 4 0.342244 0.295314 0.631261 11.00000 0.01034 0.01241 =
0.01613 -0.00002 0.00018 0.00416
SADI N1 P1 N1' P1
SIMU P1 > C3'
RIGU P1 > C3'
DELU P1 > C3'
EADP C2 C2'
EADP N1 N1'
EADP C3 C3'
DFIX 0.91 N1 H1 N1' H1'
FLAT 0.1 P1 N1 C3 H1
FLAT 0.1 P1 N1' C3' H1'
SADI H1 P1 H1' P1
SADI H1 N1 H1' N1'
PART 1
N1 3 0.226172 0.154594 0.640737 31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1 2 0.245554 0.097197 0.643752 31.00000 -1.30000
C1 1 0.000000 0.000000 0.700589 30.33333 0.01374 0.01374 =
0.01788 0.00000 0.00000 0.00687
AFIX 137
H1A 2 0.035397 -0.049518 0.713889 30.33333 -1.50000
H1B 2 -0.084915 -0.035397 0.713889 30.33333 -1.50000
H1C 2 0.049518 0.084915 0.713889 30.33333 -1.50000
AFIX 0
C2 1 0.000000 0.000000 0.638319 30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3 1 0.106350 0.120870 0.615617 31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3A 2 0.112067 0.112325 0.575810 31.00000 -1.20000
H3B 2 0.088009 0.188258 0.621903 31.00000 -1.20000
AFIX 0
PART 2
SAME N1 > C3
N1' 3 0.227651 0.152870 0.641741 -31.00000 0.01038 0.01176 =
0.02529 0.00061 -0.00164 0.00435
H1' 2 0.244709 0.096442 0.628554 -31.00000 -1.30000
C1' 1 0.000000 0.000000 0.583017 -30.33333 0.03377 0.03377 =
0.01385 0.00000 0.00000 0.01689
AFIX 137
H1D 2 0.011195 -0.067640 0.569717 -30.33333 -1.50000
H1E 2 0.067640 0.078835 0.569717 -30.33333 -1.50000
H1F 2 -0.078835 -0.011195 0.569717 -30.33333 -1.50000
AFIX 0
C2' 1 0.000000 0.000000 0.645158 -30.33333 0.00953 0.00953 =
0.01652 0.00000 0.00000 0.00476
C3' 1 0.107648 0.120397 0.666075 -31.00000 0.00828 0.01237 =
0.02284 0.00192 -0.00063 0.00365
AFIX 23
H3C 2 0.090221 0.188045 0.658750 -31.00000 -1.20000
H3D 2 0.113405 0.114220 0.706037 -31.00000 -1.20000
AFIX 0
PART 0
C4 1 0.306898 0.405021 0.659149 11.00000 0.01911 0.01442 =
0.02384 -0.00287 0.00182 0.00824
AFIX 137
H4A 2 0.233993 0.397954 0.640859 11.00000 -1.50000
H4B 2 0.377153 0.488398 0.653805 11.00000 -1.50000
H4C 2 0.290042 0.389252 0.698171 11.00000 -1.50000
AFIX 0
C5 1 0.470340 0.305628 0.667286 11.00000 0.01645 0.02213 =
0.02460 -0.00207 -0.00391 0.00888
AFIX 137
H5A 2 0.453211 0.298639 0.706457 11.00000 -1.50000
H5B 2 0.544083 0.385295 0.659564 11.00000 -1.50000
H5C 2 0.484349 0.238639 0.655701 11.00000 -1.50000
AFIX 0
C6 1 0.377381 0.323976 0.560310 11.00000 0.01621 0.01254 =
0.01794 -0.00086 0.00057 0.00394
C7 1 0.460211 0.294079 0.536081 11.00000 0.01889 0.02429 =
0.02160 0.00001 0.00120 0.01102
AFIX 43
H7 2 0.506217 0.268862 0.558026 11.00000 -1.20000
AFIX 0
C8 1 0.475279 0.301270 0.479751 11.00000 0.02231 0.02599 =
0.02566 -0.00029 0.00823 0.01145
AFIX 43
H8 2 0.532817 0.282415 0.463497 11.00000 -1.20000
AFIX 0
C9 1 0.407502 0.335454 0.447486 11.00000 0.02848 0.02243 =
0.01793 0.00117 0.00514 0.00634
AFIX 43
H9 2 0.417393 0.338856 0.409062 11.00000 -1.20000
AFIX 0
C10 1 0.324163 0.365164 0.471163 11.00000 0.02491 0.02499 =
0.02371 0.00157 -0.00258 0.01147
AFIX 43
H10 2 0.277551 0.389036 0.448883 11.00000 -1.20000
AFIX 0
C11 1 0.309483 0.359754 0.527451 11.00000 0.02372 0.02352 =
0.02150 -0.00014 0.00054 0.01313
AFIX 43
H11 2 0.253148 0.380441 0.543576 11.00000 -1.20000
AFIX 0
REM ##########
REM Molekuel 2
REM ##########
P2 4 0.637854 0.639076 0.312737 11.00000 0.01285 0.01096 =
0.01797 0.00072 -0.00012 0.00658
SADI N2 P2 N2' P2
SIMU P2 > C14'
RIGU P2 > C14'
DELU P2 > C14'
EADP C13 C13'
EADP N2 N2'
DFIX 0.91 N2 H2 N2' H2'
FLAT 0.1 P2 N2 C14 H2
FLAT 0.1 P2 N2' C14' H2'
SADI H2 P2 H2' P2
SADI H2 N2 H2' N2'
PART 1
N2 3 0.600731 0.494473 0.306659 21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2 2 0.523194 0.442256 0.300634 21.00000 -1.30000
C12 1 0.666667 0.333333 0.242844 20.33333 0.01892 0.01892 =
0.01486 0.00000 0.00000 0.00946
AFIX 137
H12A 2 0.601767 0.348829 0.229544 20.33333 -1.50000
H12B 2 0.651171 0.252938 0.229544 20.33333 -1.50000
H12C 2 0.747062 0.398233 0.229544 20.33333 -1.50000
AFIX 0
C13 1 0.666667 0.333333 0.305063 20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14 1 0.687009 0.456818 0.328297 21.00000 0.01317 0.01186 =
0.02049 -0.00179 -0.00224 0.00769
AFIX 23
H14A 2 0.678268 0.449665 0.368394 21.00000 -1.20000
H14B 2 0.772526 0.522340 0.320039 21.00000 -1.20000
AFIX 0
PART 2
SAME N2 > C14
N2' 3 0.600564 0.495293 0.299217 -21.00000 0.01169 0.01129 =
0.02580 -0.00020 -0.00113 0.00644
H2' 2 0.525333 0.440958 0.311051 -21.00000 -1.30000
C12' 1 0.666667 0.333333 0.361432 -20.33333 0.01781 0.01781 =
0.01786 0.00000 0.00000 0.00891
AFIX 137
H12D 2 0.590714 0.328990 0.374732 -20.33333 -1.50000
H12E 2 0.738276 0.409286 0.374732 -20.33333 -1.50000
H12F 2 0.671009 0.261724 0.374732 -20.33333 -1.50000
AFIX 0
C13' 1 0.666667 0.333333 0.299495 -20.33333 0.00903 0.00903 =
0.01484 0.00000 0.00000 0.00451
C14' 1 0.685815 0.456923 0.276937 -21.00000 0.01771 0.01365 =
0.01618 0.00061 0.00330 0.00999
AFIX 23
H14C 2 0.771588 0.522362 0.284820 -21.00000 -1.20000
H14D 2 0.676051 0.450042 0.236874 -21.00000 -1.20000
AFIX 0
PART 0
C15 1 0.502784 0.648423 0.299794 11.00000 0.01803 0.01661 =
0.03458 0.00038 -0.00408 0.01187
AFIX 137
H15A 2 0.472592 0.617989 0.263001 11.00000 -1.50000
H15B 2 0.522471 0.734514 0.302834 11.00000 -1.50000
H15C 2 0.438894 0.597914 0.326419 11.00000 -1.50000
AFIX 0
C16 1 0.755526 0.735949 0.266553 11.00000 0.02210 0.01480 =
0.02134 0.00372 0.00485 0.00764
AFIX 137
H16A 2 0.831256 0.734138 0.274835 11.00000 -1.50000
H16B 2 0.771254 0.820682 0.269993 11.00000 -1.50000
H16C 2 0.729172 0.706624 0.229279 11.00000 -1.50000
AFIX 0
C17 1 0.688940 0.691498 0.381021 11.00000 0.02023 0.01524 =
0.01557 -0.00067 -0.00127 0.00951
C18 1 0.811740 0.775620 0.393433 11.00000 0.01702 0.01825 =
0.02742 -0.00005 -0.00088 0.00680
AFIX 43
H18 2 0.871214 0.811832 0.365196 11.00000 -1.20000
AFIX 0
C19 1 0.846488 0.806141 0.447733 11.00000 0.02643 0.01958 =
0.03276 -0.00581 -0.00928 0.01050
AFIX 43
H19 2 0.929913 0.863860 0.456461 11.00000 -1.20000
AFIX 0
C20 1 0.760225 0.752877 0.488907 11.00000 0.03959 0.02466 =
0.02435 -0.00554 -0.00733 0.02133
AFIX 43
H20 2 0.784691 0.774317 0.525753 11.00000 -1.20000
AFIX 0
C21 1 0.638202 0.668342 0.476723 11.00000 0.03528 0.03074 =
0.02123 0.00234 0.00582 0.01795
AFIX 43
H21 2 0.579362 0.631004 0.505122 11.00000 -1.20000
AFIX 0
C22 1 0.602761 0.638784 0.423091 11.00000 0.02067 0.02078 =
0.02371 0.00036 0.00306 0.00716
AFIX 43
H22 2 0.518887 0.581997 0.414676 11.00000 -1.20000
AFIX 0
HKLF 4
REM p-31c-neu in P-31c
REM R1 = 0.0308 for 4999 Fo > 4sig(Fo) and 0.0343 for all 5352 data
REM 287 parameters refined using 365 restraints
END
WGHT 0.0348 0.6278
REM Highest difference peak 0.224, deepest hole -0.252, 1-sigma level 0.053
!Q1 1 0.4074 0.2995 0.6529 11.00000 0.05 0.22
!Q2 1 0.6988 0.6930 0.2844 11.00000 0.05 0.22
!Q3 1 0.6041 0.5504 0.3254 11.00000 0.05 0.22
!Q40 1 0.8809 0.9280 0.3680 11.00000 0.05 0.13
|
