Hi,

   You will be distressed to hear that I'm back to refining my model
which has broken every crystallographic program.  Today seems to be
Coot's day.  As you see in the screen shot I have two pytol tails from
Bchl-a molecules.  The one on the right is displayed correctly.  The one
on the left has a spiderweb of bonds, which is not correct.

   The only difference I can see in the coordinate file is that the
phytol on the left is defined as parts 5 and 6 (did I mention this is a
SHELXL refinement?) and the one on the right is parts 1 and 2.  Could it
be that 5 and 6 are treated differently than 1 and 2?

I'm appending the relevant section of the .res file.  I'm using Coot
0.7.2 which appears to be the current stable release so I am allowed to
ask questions about it, aren't I?

Dale Tronrud

PART    0
C14   1    0.770214    0.558704    0.286483    11.00000    0.17647
0.18169 =
         0.17392    0.01074   -0.02899    0.07300
AFIX  33
H14A  2    0.765947    0.560788    0.278763    11.00000   -1.50000
H14B  2    0.775795    0.567179    0.291818    11.00000   -1.50000
H14C  2    0.776196    0.555220    0.283069    11.00000   -1.50000
AFIX   0
PART    5
C15   1    0.748352    0.552442    0.299828  2451.00000    0.27041
0.31151 =
         0.30226    0.09001    0.06776    0.16996
AFIX  23
H15A  2    0.748170    0.553063    0.309896  2451.00000   -1.20000
H15B  2    0.751111    0.561700    0.295960  2451.00000   -1.20000
AFIX   0
C16   1    0.733894    0.541592    0.294497  2451.00000    0.27132
0.34724 =
         0.34229    0.05703    0.05522    0.18451
AFIX  23
H16A  2    0.732302    0.532342    0.297287  2451.00000   -1.20000
H16B  2    0.734391    0.541892    0.284407  2451.00000   -1.20000
AFIX   0
C17   1    0.720797    0.542246    0.298560  2451.00000    0.28688
0.39558 =
         0.38600    0.03362    0.05728    0.20717
AFIX  23
H17A  2    0.712385    0.534179    0.294723  2451.00000   -1.20000
H17B  2    0.719871    0.542030    0.308617  2451.00000   -1.20000
AFIX   0
C18   1    0.722367    0.555772    0.292906  2451.00000    0.29603
0.38786 =
         0.38452    0.01018    0.07502    0.22546
AFIX  13
H18   2    0.724726    0.556627    0.282975  2451.00000   -1.20000
AFIX   0
C19   1    0.734980    0.566469    0.301117  2451.00000    0.26198
0.37845 =
         0.38105    0.04552    0.04144    0.27068
AFIX  33
H19A  2    0.737222    0.575873    0.298469  2451.00000   -1.50000
H19B  2    0.732801    0.565119    0.310881  2451.00000   -1.50000
H19C  2    0.742967    0.565242    0.299242  2451.00000   -1.50000
AFIX   0
C20   1    0.709328    0.557129    0.295134  2451.00000    0.24855
0.44604 =
         0.39085    0.01157    0.02070    0.21379
AFIX  33
H20A  2    0.710939    0.565968    0.291316  2451.00000   -1.50000
H20B  2    0.701343    0.549420    0.290572  2451.00000   -1.50000
H20C  2    0.707431    0.556860    0.304929  2451.00000   -1.50000
AFIX   0
PART    6
C15   1    0.750384    0.553654    0.302316 -2451.00000    0.26993
0.31633 =
         0.32273    0.06705    0.07490    0.17054
AFIX  23
H15C  2    0.745652    0.547422    0.310144 -2451.00000   -1.20000
H15D  2    0.757313    0.562701    0.306286 -2451.00000   -1.20000
AFIX   0
C16   1    0.739568    0.556163    0.295728 -2451.00000    0.30832
0.33792 =
         0.33685    0.09143    0.07835    0.19786
AFIX  23
H16C  2    0.733772    0.548346    0.289517 -2451.00000   -1.20000
H16D  2    0.744251    0.564769    0.290205 -2451.00000   -1.20000
AFIX   0
C17   1    0.730041    0.557576    0.306560 -2451.00000    0.30558
0.37168 =
         0.40543    0.04168    0.07301    0.21313
AFIX  23
H17C  2    0.723767    0.548364    0.310648 -2451.00000   -1.20000
H17D  2    0.735856    0.563899    0.313941 -2451.00000   -1.20000
AFIX   0
C18   1    0.721426    0.563251    0.300073 -2451.00000    0.31613
0.41930 =
         0.41402    0.02825    0.04874    0.22832
AFIX  13
H18A  2    0.712749    0.555396    0.296111 -2451.00000   -1.20000
AFIX   0
C19   1    0.730520    0.572848    0.288524 -2451.00000    0.30687
0.39025 =
         0.34194   -0.01383    0.00773    0.22332
AFIX  33
H19D  2    0.725543    0.576880    0.283887 -2451.00000   -1.50000
H19E  2    0.739217    0.580314    0.292349 -2451.00000   -1.50000
H19F  2    0.732599    0.567472    0.281971 -2451.00000   -1.50000
AFIX   0
C20   1    0.717577    0.571349    0.310140 -2451.00000    0.35745
0.40682 =
         0.42000    0.08858    0.11583    0.25327
AFIX  33
H20D  2    0.712065    0.574739    0.305428 -2451.00000   -1.50000
H20E  2    0.712127    0.565225    0.317659 -2451.00000   -1.50000
H20F  2    0.726076    0.579260    0.313769 -2451.00000   -1.50000
AFIX   0
PART    0