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[ccp4bb]: New ligand using Refmac5.0



Dear CCP4 users,

I am trying to refine a structure with 3,5,3',5'-tetraiodo-L-thyronine
(thyroxine, see attachment) using Refmac5.0. 

I have downloaded the coordinates, built them into my structure, and let
refmac create a library describing the molecule, which looks like this:


global_
_lib_name         mon_lib
_lib_version      3.1
_lib_update       16/07/00
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
T44      T44 '3,5,3",5"-TETRAIODO-L-THYRONINE     ' non-polymer       
35  24 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T44
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 T44           'I5''  I    I         0.000
 T44           'C5''  C    CR6       0.000
 T44           'C6''  C    CR16      0.000
 T44           'H6''  H    HCR6      0.000
 T44           'C4''  C    CR6       0.000
 T44           'O4''  O    O         0.000
 T44           'HO4'' H    HO        0.000
 T44           'C3''  C    CR6       0.000
 T44           'I3''  I    I         0.000
 T44           'C2''  C    CR16      0.000
 T44           'H2''  H    HCR6      0.000
 T44           'C1''  C    CR6       0.000
 T44           O4     O    O         0.000
 T44           C4     C    CR6       0.000
 T44           C5     C    CR6       0.000
 T44           I5     I    I         0.000
 T44           C6     C    CR16      0.000
 T44           H6     H    HCR6      0.000
 T44           C3     C    CR6       0.000
 T44           I3     I    I         0.000
 T44           C2     C    CR16      0.000
 T44           H2     H    HCR6      0.000
 T44           C1     C    CR6       0.000
 T44           C7     C    CH2       0.000
 T44           H71    H    HCH2      0.000
 T44           H72    H    HCH2      0.000
 T44           C8     C    CH1       0.000
 T44           H8     H    HCH1      0.000
 T44           N8     N    N         0.000
 T44           HN82   H    HN        0.000
 T44           HN81   H    HN        0.000
 T44           C9     C    C         0.000
 T44           O9     O    O         0.000
 T44           O10    O    O         0.000
 T44           HO1    H    HO        0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 T44      'I5''  n/a    'C5''  START
 T44      'C5''  'I5''  'C4''  .
 T44      'C6''  'C5''  'H6''  .
 T44      'H6''  'C6''  .      .
 T44      'C4''  'C5''  'C3''  .
 T44      'O4''  'C4''  'HO4'' .
 T44      'HO4'' 'O4''  .      .
 T44      'C3''  'C4''  'C2''  .
 T44      'I3''  'C3''  .      .
 T44      'C2''  'C3''  'C1''  .
 T44      'H2''  'C2''  .      .
 T44      'C1''  'C2''  O4     .
 T44      O4     'C1''  C4     .
 T44      C4     O4     C3     .
 T44      C5     C4     C6     .
 T44      I5     C5     .      .
 T44      C6     C5     H6     .
 T44      H6     C6     .      .
 T44      C3     C4     C2     .
 T44      I3     C3     .      .
 T44      C2     C3     C1     .
 T44      H2     C2     .      .
 T44      C1     C2     C7     .
 T44      C7     C1     C8     .
 T44      H71    C7     .      .
 T44      H72    C7     .      .
 T44      C8     C7     C9     .
 T44      H8     C8     .      .
 T44      N8     C8     HN81   .
 T44      HN82   N8     .      .
 T44      HN81   N8     .      .
 T44      C9     C8     O10    .
 T44      O9     C9     .      .
 T44      O10    C9     HO1    .
 T44      HO1    O10    .      END
 T44      C1     C6     .    ADD
 T44      'C1''  'C6''  .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 T44      C1     C2        double      1.390    0.020
 T44      C1     C6        single      1.390    0.020
 T44      C7     C1        single      1.511    0.020
 T44      C2     C3        single      1.390    0.020
 T44      H2     C2        single      1.083    0.020
 T44      C3     C4        double      1.487    0.020
 T44      I3     C3        single      2.090    0.020
 T44      C5     C4        single      1.487    0.020
 T44      C4     O4        single      1.330    0.020
 T44      C6     C5        double      1.390    0.020
 T44      I5     C5        single      2.090    0.020
 T44      H6     C6        single      1.083    0.020
 T44      C8     C7        single      1.524    0.020
 T44      H71    C7        single      1.092    0.020
 T44      H72    C7        single      1.092    0.020
 T44      C9     C8        single      1.500    0.020
 T44      N8     C8        single      1.455    0.020
 T44      H8     C8        single      1.099    0.020
 T44      O9     C9        double      1.220    0.020
 T44      O10    C9        single      1.330    0.020
 T44      'C1''  'C2''     double      1.390    0.020
 T44      'C1''  'C6''     single      1.390    0.020
 T44      O4     'C1''     single      1.330    0.020
 T44      'C2''  'C3''     single      1.390    0.020
 T44      'H2''  'C2''     single      1.083    0.020
 T44      'C3''  'C4''     double      1.487    0.020
 T44      'I3''  'C3''     single      2.090    0.020
 T44      'C4''  'C5''     single      1.487    0.020
 T44      'O4''  'C4''     single      1.330    0.020
 T44      'C6''  'C5''     double      1.390    0.020
 T44      'C5''  'I5''     single      2.090    0.020
 T44      'H6''  'C6''     single      1.083    0.020
 T44      HN81   N8        single      1.050    0.020
 T44      HN82   N8        single      1.050    0.020
 T44      'HO4'' 'O4''     single      0.890    0.020
 T44      HO1    O10       single      0.890    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 T44      'I5''  'C5''  'C6''   120.000    3.000
 T44      'I5''  'C5''  'C4''   120.000    3.000
 T44      'C6''  'C5''  'C4''   120.000    3.000
 T44      'C5''  'C6''  'H6''   120.000    3.000
 T44      'C5''  'C6''  'C1''   120.000    3.000
 T44      'H6''  'C6''  'C1''   120.000    3.000
 T44      'C5''  'C4''  'O4''   120.000    3.000
 T44      'C5''  'C4''  'C3''   120.000    3.000
 T44      'O4''  'C4''  'C3''   120.000    3.000
 T44      'C4''  'O4''  'HO4''  120.000    3.000
 T44      'C4''  'C3''  'I3''   120.000    3.000
 T44      'C4''  'C3''  'C2''   120.000    3.000
 T44      'I3''  'C3''  'C2''   120.000    3.000
 T44      'C3''  'C2''  'H2''   120.000    3.000
 T44      'C3''  'C2''  'C1''   120.000    3.000
 T44      'H2''  'C2''  'C1''   120.000    3.000
 T44      'C2''  'C1''  O4      120.000    3.000
 T44      'C2''  'C1''  'C6''   120.000    3.000
 T44      O4     'C1''  'C6''   120.000    3.000
 T44      'C1''  O4     C4      120.000    3.000
 T44      O4     C4     C5      120.000    3.000
 T44      O4     C4     C3      120.000    3.000
 T44      C5     C4     C3      120.000    3.000
 T44      C4     C5     I5      120.000    3.000
 T44      C4     C5     C6      120.000    3.000
 T44      I5     C5     C6      120.000    3.000
 T44      C5     C6     H6      120.000    3.000
 T44      C5     C6     C1      120.000    3.000
 T44      H6     C6     C1      120.000    3.000
 T44      C4     C3     I3      120.000    3.000
 T44      C4     C3     C2      120.000    3.000
 T44      I3     C3     C2      120.000    3.000
 T44      C3     C2     H2      120.000    3.000
 T44      C3     C2     C1      120.000    3.000
 T44      H2     C2     C1      120.000    3.000
 T44      C2     C1     C7      120.000    3.000
 T44      C2     C1     C6      120.000    3.000
 T44      C7     C1     C6      120.000    3.000
 T44      C1     C7     H71     109.470    3.000
 T44      C1     C7     H72     109.470    3.000
 T44      C1     C7     C8      109.470    3.000
 T44      H71    C7     H72     107.900    3.000
 T44      H71    C7     C8      109.470    3.000
 T44      H72    C7     C8      109.470    3.000
 T44      C7     C8     H8      108.340    3.000
 T44      C7     C8     N8      105.000    3.000
 T44      C7     C8     C9      109.470    3.000
 T44      H8     C8     N8      109.470    3.000
 T44      H8     C8     C9      108.810    3.000
 T44      N8     C8     C9      111.600    3.000
 T44      C8     N8     HN82    120.000    3.000
 T44      C8     N8     HN81    120.000    3.000
 T44      HN82   N8     HN81    120.000    3.000
 T44      C8     C9     O9      120.500    3.000
 T44      C8     C9     O10     120.500    3.000
 T44      O9     C9     O10     120.000    3.000
 T44      C9     O10    HO1     120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 T44      CONST_1  'I5''  'C5''  'C6''  'C1''    180.000    0.000   0
 T44      CONST_2  'I5''  'C5''  'C4''  'C3''    180.000    0.000   0
 T44      var_1    'C5''  'C4''  'O4''  'HO4''   180.000   20.000   1
 T44      CONST_3  'C5''  'C4''  'C3''  'C2''      0.000    0.000   0
 T44      CONST_4  'C4''  'C3''  'C2''  'C1''      0.000    0.000   0
 T44      CONST_5  'C3''  'C2''  'C1''  O4       180.000    0.000   0
 T44      CONST_6  'C3''  'C2''  'C1''  'C6''      0.000    0.000   0
 T44      var_2    'C2''  'C1''  O4     C4        -9.718   20.000   1
 T44      var_3    'C1''  O4     C4     C3        90.772   20.000   1
 T44      CONST_7  O4     C4     C5     C6       180.000    0.000   0
 T44      CONST_8  C4     C5     C6     C1         0.000    0.000   0
 T44      CONST_9  O4     C4     C3     C2       180.000    0.000   0
 T44      CONST_10 C4     C3     C2     C1         0.000    0.000   0
 T44      CONST_11 C3     C2     C1     C7       180.000    0.000   0
 T44      CONST_12 C3     C2     C1     C6         0.000    0.000   0
 T44      var_4    C2     C1     C7     C8        57.618   20.000   2
 T44      var_5    C1     C7     C8     C9        36.966   20.000   3
 T44      var_6    C7     C8     N8     HN81     180.000   20.000   3
 T44      var_7    C7     C8     C9     O10     -130.183   20.000   3
 T44      var_8    C8     C9     O10    HO1      180.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T44      chir_01  C8     C7     C9     N8        negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 T44      plan-1    C1        0.020
 T44      plan-1    C2        0.020
 T44      plan-1    C6        0.020
 T44      plan-1    C7        0.020
 T44      plan-1    C3        0.020
 T44      plan-1    C4        0.020
 T44      plan-1    C5        0.020
 T44      plan-1    I3        0.020
 T44      plan-1    O4        0.020
 T44      plan-1    I5        0.020
 T44      plan-1    H2        0.020
 T44      plan-1    H6        0.020
 T44      plan-2    C9        0.020
 T44      plan-2    C8        0.020
 T44      plan-2    O9        0.020
 T44      plan-2    O10       0.020
 T44      plan-3    'C1''     0.020
 T44      plan-3    'C2''     0.020
 T44      plan-3    'C6''     0.020
 T44      plan-3    O4        0.020
 T44      plan-3    'C3''     0.020
 T44      plan-3    'C4''     0.020
 T44      plan-3    'C5''     0.020
 T44      plan-3    'I3''     0.020
 T44      plan-3    'O4''     0.020
 T44      plan-3    'I5''     0.020
 T44      plan-3    'H2''     0.020
 T44      plan-3    'H6''     0.020
 T44      plan-4    N8        0.020
 T44      plan-4    C8        0.020
 T44      plan-4    HN81      0.020
 T44      plan-4    HN82      0.020
# ------------------------------------------------------
# ------------------------------------------------------



As far as I can tell this file should be correct, and I have read this
file into refmac using LIB_IN. However, during refinement the molecule
is distorted and new files describing the ligand are created in the temp
directory, which after three rounds of refinement looks like this:




global_
_lib_name         mon_lib
_lib_version      3.1
_lib_update       16/07/00
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
T44      T44 '.                                   ' non-polymer       
35  24 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T44
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
 T44           O10    O    O         0.000
 T44           C9     C    C         0.000
 T44           O9     O    O         0.000
 T44           C8     C    CH1       0.000
 T44           H8     H    HCH1      0.000
 T44           N8     N    N         0.000
 T44           C7     C    CH2       0.000
 T44           H71    H    HCH2      0.000
 T44           H72    H    HCH2      0.000
 T44           C1     C    CR6       0.000
 T44           C2     C    CR16      0.000
 T44           H2     H    HCR6      0.000
 T44           C3     C    CR6       0.000
 T44           I3     I    I         0.000
 T44           C6     C    CR16      0.000
 T44           H6     H    HCR6      0.000
 T44           C5     C    CR6       0.000
 T44           I5     I    I         0.000
 T44           C4     C    CR6       0.000
 T44           O4     O    O2        0.000
 T44           'C1''  C    CH1       0.000
 T44           'H6''  H    HCH1      0.000
 T44           'C6''  C    CH1       0.000
 T44           'C5''  C    C         0.000
 T44           'I5''  I    I         0.000
 T44           'C2''  C    CH1       0.000
 T44           'H2''  H    HCH1      0.000
 T44           'C3''  C    C         0.000
 T44           'I3''  I    I         0.000
 T44           'C4''  C    C         0.000
 T44           'O4''  O    O         0.000
 T44           'HO4'' H    HO        0.000
 T44           HN82   H    HHO       0.000
 T44           HN81   H    HHHO      0.000
 T44           HO1    H    HHHH      0.000
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 T44      O10    n/a    C9     START
 T44      C9     O10    C8     .
 T44      O9     C9     .      .
 T44      C8     C9     C7     .
 T44      H8     C8     .      .
 T44      N8     C8     .      .
 T44      C7     C8     C1     .
 T44      H71    C7     .      .
 T44      H72    C7     .      .
 T44      C1     C7     C6     .
 T44      C2     C1     C3     .
 T44      H2     C2     .      .
 T44      C3     C2     I3     .
 T44      I3     C3     .      .
 T44      C6     C1     C5     .
 T44      H6     C6     .      .
 T44      C5     C6     C4     .
 T44      I5     C5     .      .
 T44      C4     C5     O4     .
 T44      O4     C4     'C1''  .
 T44      'C1''  O4     'C2''  .
 T44      'H6''  'C1''  .      .
 T44      'C6''  'C1''  'C5''  .
 T44      'C5''  'C6''  'I5''  .
 T44      'I5''  'C5''  .      .
 T44      'C2''  'C1''  'C3''  .
 T44      'H2''  'C2''  .      .
 T44      'C3''  'C2''  'C4''  .
 T44      'I3''  'C3''  .      .
 T44      'C4''  'C3''  'O4''  .
 T44      'O4''  'C4''  'HO4'' .
 T44      'HO4'' 'O4''  HN82   .
 T44      HN82   'HO4'' HN81   .
 T44      HN81   HN82   HO1    .
 T44      HO1    HN81   .      END
 T44      'C5''  'C4''  .    ADD
 T44      'C6''  'H6''  .    ADD
 T44      C4     C3     .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 T44      'I5''  'C5''     .           2.065    0.020
 T44      'C5''  'C6''     .           1.500    0.020
 T44      'C5''  'C4''     .           1.330    0.020
 T44      'C6''  'H6''     .           1.099    0.020
 T44      'C6''  'C1''     .           1.524    0.020
 T44      'H6''  'C1''     .           1.099    0.020
 T44      'O4''  'C4''     .           1.220    0.020
 T44      'C4''  'C3''     .           1.330    0.020
 T44      'I3''  'C3''     .           2.065    0.020
 T44      'C3''  'C2''     .           1.500    0.020
 T44      'H2''  'C2''     .           1.099    0.020
 T44      'C2''  'C1''     .           1.524    0.020
 T44      'C1''  O4        .           1.426    0.020
 T44      O4     C4        .           1.370    0.020
 T44      C4     C5        .           1.487    0.020
 T44      C4     C3        .           1.487    0.020
 T44      I5     C5        .           2.090    0.020
 T44      C5     C6        .           1.390    0.020
 T44      H6     C6        .           1.083    0.020
 T44      C6     C1        .           1.390    0.020
 T44      I3     C3        .           2.090    0.020
 T44      C3     C2        .           1.390    0.020
 T44      H2     C2        .           1.083    0.020
 T44      C2     C1        .           1.390    0.020
 T44      C1     C7        .           1.511    0.020
 T44      H71    C7        .           1.092    0.020
 T44      H72    C7        .           1.092    0.020
 T44      C7     C8        .           1.524    0.020
 T44      H8     C8        .           1.099    0.020
 T44      N8     C8        .           1.455    0.020
 T44      C8     C9        .           1.500    0.020
 T44      O9     C9        .           1.220    0.020
 T44      C9     O10       .           1.220    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 T44      O10    C9     O9      120.000    3.000
 T44      O10    C9     C8      120.500    3.000
 T44      O9     C9     C8      120.500    3.000
 T44      C9     C8     H8      108.810    3.000
 T44      C9     C8     N8      111.600    3.000
 T44      C9     C8     C7      109.470    3.000
 T44      H8     C8     N8      109.470    3.000
 T44      H8     C8     C7      108.340    3.000
 T44      N8     C8     C7      105.000    3.000
 T44      C8     C7     H71     109.470    3.000
 T44      C8     C7     H72     109.470    3.000
 T44      C8     C7     C1      109.470    3.000
 T44      H71    C7     H72     107.900    3.000
 T44      H71    C7     C1      109.470    3.000
 T44      H72    C7     C1      109.470    3.000
 T44      C7     C1     C2      120.000    3.000
 T44      C7     C1     C6      120.000    3.000
 T44      C2     C1     C6      120.000    3.000
 T44      C1     C2     H2      120.000    3.000
 T44      C1     C2     C3      120.000    3.000
 T44      H2     C2     C3      120.000    3.000
 T44      C2     C3     I3      120.000    3.000
 T44      C2     C3     C4      120.000    3.000
 T44      I3     C3     C4      120.000    3.000
 T44      C1     C6     H6      120.000    3.000
 T44      C1     C6     C5      120.000    3.000
 T44      H6     C6     C5      120.000    3.000
 T44      C6     C5     I5      120.000    3.000
 T44      C6     C5     C4      120.000    3.000
 T44      I5     C5     C4      120.000    3.000
 T44      C5     C4     O4      120.000    3.000
 T44      C5     C4     C3      120.000    3.000
 T44      O4     C4     C3      120.000    3.000
 T44      C4     O4     'C1''   120.000    3.000
 T44      O4     'C1''  'H6''   109.470    3.000
 T44      O4     'C1''  'C6''   109.470    3.000
 T44      O4     'C1''  'C2''   109.470    3.000
 T44      'H6''  'C1''  'C6''   108.340    3.000
 T44      'H6''  'C1''  'C2''   108.340    3.000
 T44      'C6''  'C1''  'C2''   111.000    3.000
 T44      'C1''  'H6''  'C6''   109.500    3.000
 T44      'C1''  'C6''  'C5''   109.470    3.000
 T44      'C1''  'C6''  'H6''   108.340    3.000
 T44      'C5''  'C6''  'H6''   108.810    3.000
 T44      'C6''  'C5''  'I5''   120.000    3.000
 T44      'C6''  'C5''  'C4''   120.000    3.000
 T44      'I5''  'C5''  'C4''   120.000    3.000
 T44      'C1''  'C2''  'H2''   108.340    3.000
 T44      'C1''  'C2''  'C3''   109.470    3.000
 T44      'H2''  'C2''  'C3''   108.810    3.000
 T44      'C2''  'C3''  'I3''   120.000    3.000
 T44      'C2''  'C3''  'C4''   120.000    3.000
 T44      'I3''  'C3''  'C4''   120.000    3.000
 T44      'C3''  'C4''  'O4''   120.500    3.000
 T44      'C3''  'C4''  'C5''   120.000    3.000
 T44      'O4''  'C4''  'C5''   120.500    3.000
 T44      'C4''  'O4''  'HO4''  120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 T44      var_1    O10    C9     C8     C7      -131.440   20.000   3
 T44      var_2    C9     C8     C7     C1        36.215   20.000   3
 T44      var_3    C8     C7     C1     C6      -122.807   20.000   2
 T44      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 T44      CONST_2  C1     C2     C3     I3       180.000    0.000   0
 T44      CONST_3  C1     C2     C3     C4         0.000    0.000   0
 T44      CONST_4  C7     C1     C6     C5       180.000    0.000   0
 T44      CONST_5  C1     C6     C5     C4         0.000    0.000   0
 T44      CONST_6  C6     C5     C4     O4       180.000    0.000   0
 T44      CONST_7  C6     C5     C4     C3         0.000    0.000   0
 T44      var_4    C5     C4     O4     'C1''   -101.012   20.000   1
 T44      var_5    C4     O4     'C1''  'C2''      4.981   20.000   1
 T44      var_6    O4     'C1''  'H6''  'C6''    144.598   20.000   1
 T44      var_7    O4     'C1''  'C6''  'C5''   -177.563   20.000   3
 T44      var_8    O4     'C1''  'C6''  'H6''    -40.734   20.000   3
 T44      var_9    'C1''  'C6''  'C5''  'I5''   -174.209   20.000   3
 T44      var_10   'C1''  'C6''  'C5''  'C4''      8.089   20.000   3
 T44      var_11   O4     'C1''  'C2''  'C3''    176.823   20.000   3
 T44      var_12   'C1''  'C2''  'C3''  'C4''     -4.834   20.000   3
 T44      CONST_8  'C2''  'C3''  'C4''  'O4''    180.000    0.000   0
 T44      CONST_9  'C2''  'C3''  'C4''  'C5''      0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T44      chir_01  'C1''  'C6''  'C2''  O4        positiv
 T44      chir_02  C8     C7     N8     C9        positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 T44      plan-1    'C5''     0.020
 T44      plan-1    'I5''     0.020
 T44      plan-1    'C6''     0.020
 T44      plan-1    'C4''     0.020
 T44      plan-1    'O4''     0.020
 T44      plan-1    'C3''     0.020
 T44      plan-1    'I3''     0.020
 T44      plan-1    'C2''     0.020
 T44      plan-2    C4        0.020
 T44      plan-2    O4        0.020
 T44      plan-2    C5        0.020
 T44      plan-2    C3        0.020
 T44      plan-2    C6        0.020
 T44      plan-2    C2        0.020
 T44      plan-2    C1        0.020
 T44      plan-2    I5        0.020
 T44      plan-2    I3        0.020
 T44      plan-2    C7        0.020
 T44      plan-2    H6        0.020
 T44      plan-2    H2        0.020
 T44      plan-3    C9        0.020
 T44      plan-3    C8        0.020
 T44      plan-3    O9        0.020
 T44      plan-3    O10       0.020
# ------------------------------------------------------
# ------------------------------------------------------


What is wrong, and how do I solve this problem?


Therese Eneqvist
......................
UCMP
Umeň University
SE-90187 Umeň, Sweden
tel. +46 90 7856783
fax +46 778007

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