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Re: [ccp4bb]: refmac5 parameter file
>
Hi David I don't know what happened in your case (may be related with . I
took your coordinates and run sketcher without problem
I used following assumptions (via inspoection of your coordinates)
O1 - C27
O10 - C25
O8 - C20
C21 - O9
O7 - C19
O11 - C26
are doeble bonds.
O1 to O6 have oxidation state -1. Of course when they coordinate Fe siuation
may change and their might be some
redistribution of electrons.
ENT_mon_lib.cif is full description. Sign for chiral volumes you may want to
change to both to handle various
configurations with one dictionary file.
You may want to remove atoms C24, C22, C23 from corresponding planes to
handle possible flexibility.
regards
Garib
> *** For details on how to be removed from this list visit the ***
> *** CCP4 home page http://www.ccp4.ac.uk ***
>
> Dear all,
>
> I am trying to create a refmac5 parameter file for a small moleucule known
> as enterochelin. I have a pdb file from the cambridge database. I have
> tried using sketcher, but I just cannot get it to run without crashing
> on me at various points. I am not sure what the final output is supposed
> to look like and where it should go.
>
> I have included a copy of the pdb file from the small molecule database.
> Following the pdb file, I have included a copy of the ccp4.def file
> from sketcher. Note that the oxygens on the benzene rings coordinate a +3
> metal (Fe) and are negatively charged; therefore, although they appear to
> be too close together, they are not. Also note that the ccp4.def file will
> not work if you simply cut and paste it into a file since my mail program
> insists on adding carriage returns. Simply join all the lines at the end
> of the file starting with:
> XY "NULL {-0.525013877304 0.619353079357
> and it will work fine.
>
> Any help in constructing an appropriate refmac5 parameter file would be
> greatly appreciated.
--
------------------------------------------------------------------
Garib N. Murshudov, Chemistry Department, University of York, U.K.
Tel: Home +44 (1904) 42 62 87, work: +44 (1904) 43 25 65
------------------------------------------------------------------
#global_
#_lib_name mon_lib
#_lib_version 1.4
#_lib_update 28/11/96
data_comp_list
loop_
_chem_comp.id
_chem_comp.name
_chem_comp.group
_chem_comp.desc_level
ENT 'entt' 'non-polymer' M
#
data_comp_ENT
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.partial_charge
ENT O1 O -1
ENT O2 O -1
ENT O3 O -1
ENT O4 O -1
ENT O5 O -1
ENT O6 O -1
ENT O7 O 0
ENT O8 O 0
ENT O9 O 0
ENT O10 O 0
ENT O11 O 0
ENT O12 O 0
ENT O13 O 0
ENT O14 O 0
ENT O15 O 0
ENT N1 N 0
ENT N2 N 0
ENT N3 N 0
ENT C1 C 0
ENT C2 C 0
ENT C3 C 0
ENT C4 C 0
ENT C5 C 0
ENT C6 C 0
ENT C7 C 0
ENT C8 C 0
ENT C9 C 0
ENT C10 C 0
ENT C11 C 0
ENT C12 C 0
ENT C13 C 0
ENT C14 C 0
ENT C15 C 0
ENT C16 C 0
ENT C17 C 0
ENT C18 C 0
ENT C19 C 0
ENT C20 C 0
ENT C21 C 0
ENT C22 C 0
ENT C23 C 0
ENT C24 C 0
ENT C25 C 0
ENT C26 C 0
ENT C27 C 0
ENT C28 C 0
ENT C29 C 0
ENT C30 C 0
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
ENT O1 C1 single
ENT O2 C2 single
ENT O3 C3 single
ENT O4 C4 single
ENT O5 C5 single
ENT O6 C6 single
ENT O7 C19 double
ENT O8 C20 double
ENT O9 C21 double
ENT O10 C25 double
ENT O11 C26 double
ENT O12 C27 double
ENT O13 C26 single
ENT O13 C28 single
ENT O14 C27 single
ENT O14 C29 single
ENT O15 C25 single
ENT O15 C30 single
ENT N1 C19 single
ENT N1 C22 single
ENT N2 C20 single
ENT N2 C23 single
ENT N3 C21 single
ENT N3 C24 single
ENT C1 C4 double
ENT C1 C16 single
ENT C2 C5 single
ENT C2 C17 double
ENT C3 C6 double
ENT C3 C18 single
ENT C4 C7 single
ENT C5 C8 double
ENT C6 C9 single
ENT C7 C10 double
ENT C8 C11 single
ENT C9 C12 double
ENT C10 C13 single
ENT C11 C14 double
ENT C12 C15 single
ENT C13 C16 double
ENT C14 C17 single
ENT C15 C18 double
ENT C16 C19 single
ENT C17 C20 single
ENT C18 C21 single
ENT C22 C25 single
ENT C22 C28 single
ENT C23 C26 single
ENT C23 C29 single
ENT C24 C27 single
ENT C24 C30 single
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
ENT chir_01 C22 N1 C25 C28 positiv
ENT chir_02 C23 N2 C26 C29 positiv
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- 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
ENT ENT 'entt ' non-polymer 69 48 .
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ENT
#
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
ENT O12 O O 0.000
ENT C27 C C 0.000
ENT O14 O O2 0.000
ENT C29 C CH2 0.000
ENT H291 H HCH2 0.000
ENT H292 H HCH2 0.000
ENT C23 C CH1 0.000
ENT H23 H HCH1 0.000
ENT C26 C C 0.000
ENT O11 O O 0.000
ENT N2 N NH1 0.000
ENT HN2 H HNH1 0.000
ENT C20 C C 0.000
ENT O8 O O 0.000
ENT C17 C CR6 0.000
ENT C14 C CR16 0.000
ENT H14 H HCR6 0.000
ENT C11 C CR16 0.000
ENT H11 H HCR6 0.000
ENT C8 C CR16 0.000
ENT H8 H HCR6 0.000
ENT C5 C CR6 0.000
ENT O5 O O -1.000
ENT C2 C CR6 0.000
ENT O2 O O -1.000
ENT C24 C CH1 0.000
ENT H24 H HCH1 0.000
ENT N3 N NH1 0.000
ENT HN3 H HNH1 0.000
ENT C21 C C 0.000
ENT O9 O O 0.000
ENT C18 C CR6 0.000
ENT C15 C CR16 0.000
ENT H15 H HCR6 0.000
ENT C12 C CR16 0.000
ENT H12 H HCR6 0.000
ENT C9 C CR16 0.000
ENT H9 H HCR6 0.000
ENT C6 C CR6 0.000
ENT O6 O O -1.000
ENT C3 C CR6 0.000
ENT O3 O O -1.000
ENT C30 C CH2 0.000
ENT H301 H HCH2 0.000
ENT H302 H HCH2 0.000
ENT O15 O O2 0.000
ENT C25 C C 0.000
ENT O10 O O 0.000
ENT C22 C CH1 0.000
ENT H22 H HCH1 0.000
ENT C28 C CH2 0.000
ENT H282 H HCH2 0.000
ENT H281 H HCH2 0.000
ENT O13 O O2 0.000
ENT N1 N NH1 0.000
ENT HN1 H HNH1 0.000
ENT C19 C C 0.000
ENT O7 O O 0.000
ENT C16 C CR6 0.000
ENT C13 C CR16 0.000
ENT H13 H HCR6 0.000
ENT C10 C CR16 0.000
ENT H10 H HCR6 0.000
ENT C7 C CR16 0.000
ENT H7 H HCR6 0.000
ENT C4 C CR6 0.000
ENT O4 O O -1.000
ENT C1 C CR6 0.000
ENT O1 O O -1.000
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
ENT O12 n/a C27 START
ENT C27 O12 C24 .
ENT O14 C27 C29 .
ENT C29 O14 C23 .
ENT H291 C29 . .
ENT H292 C29 . .
ENT C23 C29 N2 .
ENT H23 C23 . .
ENT C26 C23 O11 .
ENT O11 C26 . .
ENT N2 C23 C20 .
ENT HN2 N2 . .
ENT C20 N2 C17 .
ENT O8 C20 . .
ENT C17 C20 C14 .
ENT C14 C17 C11 .
ENT H14 C14 . .
ENT C11 C14 C8 .
ENT H11 C11 . .
ENT C8 C11 C5 .
ENT H8 C8 . .
ENT C5 C8 C2 .
ENT O5 C5 . .
ENT C2 C5 O2 .
ENT O2 C2 . .
ENT C24 C27 C30 .
ENT H24 C24 . .
ENT N3 C24 C21 .
ENT HN3 N3 . .
ENT C21 N3 C18 .
ENT O9 C21 . .
ENT C18 C21 C15 .
ENT C15 C18 C12 .
ENT H15 C15 . .
ENT C12 C15 C9 .
ENT H12 C12 . .
ENT C9 C12 C6 .
ENT H9 C9 . .
ENT C6 C9 C3 .
ENT O6 C6 . .
ENT C3 C6 O3 .
ENT O3 C3 . .
ENT C30 C24 O15 .
ENT H301 C30 . .
ENT H302 C30 . .
ENT O15 C30 C25 .
ENT C25 O15 C22 .
ENT O10 C25 . .
ENT C22 C25 N1 .
ENT H22 C22 . .
ENT C28 C22 O13 .
ENT H282 C28 . .
ENT H281 C28 . .
ENT O13 C28 . .
ENT N1 C22 C19 .
ENT HN1 N1 . .
ENT C19 N1 C16 .
ENT O7 C19 . .
ENT C16 C19 C13 .
ENT C13 C16 C10 .
ENT H13 C13 . .
ENT C10 C13 C7 .
ENT H10 C10 . .
ENT C7 C10 C4 .
ENT H7 C7 . .
ENT C4 C7 C1 .
ENT O4 C4 . .
ENT C1 C4 O1 .
ENT O1 C1 . END
ENT O13 C26 . ADD
ENT C1 C16 . ADD
ENT C2 C17 . ADD
ENT C3 C18 . 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
ENT O1 C1 single 1.330 0.020
ENT O2 C2 single 1.330 0.020
ENT O3 C3 single 1.330 0.020
ENT O4 C4 single 1.330 0.020
ENT O5 C5 single 1.330 0.020
ENT O6 C6 single 1.330 0.020
ENT O7 C19 double 1.220 0.020
ENT O8 C20 double 1.220 0.020
ENT O9 C21 double 1.220 0.020
ENT O10 C25 double 1.220 0.020
ENT O11 C26 double 1.220 0.020
ENT C27 O12 double 1.220 0.020
ENT O13 C26 single 1.454 0.020
ENT O13 C28 single 1.426 0.020
ENT O14 C27 single 1.454 0.020
ENT C29 O14 single 1.426 0.020
ENT C25 O15 single 1.454 0.020
ENT O15 C30 single 1.426 0.020
ENT C19 N1 single 1.330 0.020
ENT N1 C22 single 1.450 0.020
ENT C20 N2 single 1.330 0.020
ENT N2 C23 single 1.450 0.020
ENT C21 N3 single 1.330 0.020
ENT N3 C24 single 1.450 0.020
ENT C1 C4 double 1.487 0.020
ENT C1 C16 single 1.487 0.020
ENT C2 C5 single 1.487 0.020
ENT C2 C17 double 1.487 0.020
ENT C3 C6 double 1.487 0.020
ENT C3 C18 single 1.487 0.020
ENT C4 C7 single 1.390 0.020
ENT C5 C8 double 1.390 0.020
ENT C6 C9 single 1.390 0.020
ENT C7 C10 double 1.390 0.020
ENT C8 C11 single 1.390 0.020
ENT C9 C12 double 1.390 0.020
ENT C10 C13 single 1.390 0.020
ENT C11 C14 double 1.390 0.020
ENT C12 C15 single 1.390 0.020
ENT C13 C16 double 1.390 0.020
ENT C14 C17 single 1.390 0.020
ENT C15 C18 double 1.390 0.020
ENT C16 C19 single 1.500 0.020
ENT C17 C20 single 1.500 0.020
ENT C18 C21 single 1.500 0.020
ENT C22 C25 single 1.500 0.020
ENT C28 C22 single 1.524 0.020
ENT C26 C23 single 1.500 0.020
ENT C23 C29 single 1.524 0.020
ENT C24 C27 single 1.500 0.020
ENT C30 C24 single 1.524 0.020
ENT HN1 N1 single 1.010 0.020
ENT HN2 N2 single 1.010 0.020
ENT HN3 N3 single 1.010 0.020
ENT H7 C7 single 1.083 0.020
ENT H8 C8 single 1.083 0.020
ENT H9 C9 single 1.083 0.020
ENT H10 C10 single 1.083 0.020
ENT H11 C11 single 1.083 0.020
ENT H12 C12 single 1.083 0.020
ENT H13 C13 single 1.083 0.020
ENT H14 C14 single 1.083 0.020
ENT H15 C15 single 1.083 0.020
ENT H22 C22 single 1.099 0.020
ENT H23 C23 single 1.099 0.020
ENT H24 C24 single 1.099 0.020
ENT H281 C28 single 1.092 0.020
ENT H282 C28 single 1.092 0.020
ENT H291 C29 single 1.092 0.020
ENT H292 C29 single 1.092 0.020
ENT H301 C30 single 1.092 0.020
ENT H302 C30 single 1.092 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
ENT O12 C27 O14 119.000 3.000
ENT O12 C27 C24 120.500 3.000
ENT O14 C27 C24 120.000 3.000
ENT C27 O14 C29 120.000 3.000
ENT O14 C29 H291 109.470 3.000
ENT O14 C29 H292 109.470 3.000
ENT O14 C29 C23 109.470 3.000
ENT H291 C29 H292 107.900 3.000
ENT H291 C29 C23 109.470 3.000
ENT H292 C29 C23 109.470 3.000
ENT C29 C23 H23 108.340 3.000
ENT C29 C23 C26 109.470 3.000
ENT C29 C23 N2 110.000 3.000
ENT H23 C23 C26 108.810 3.000
ENT H23 C23 N2 108.550 3.000
ENT C26 C23 N2 111.600 3.000
ENT C23 C26 O11 120.500 3.000
ENT C23 C26 O13 120.000 3.000
ENT O11 C26 O13 119.000 3.000
ENT C23 N2 HN2 118.500 3.000
ENT C23 N2 C20 121.500 3.000
ENT HN2 N2 C20 120.000 3.000
ENT N2 C20 O8 123.000 3.000
ENT N2 C20 C17 120.000 3.000
ENT O8 C20 C17 120.500 3.000
ENT C20 C17 C14 120.000 3.000
ENT C20 C17 C2 120.000 3.000
ENT C14 C17 C2 120.000 3.000
ENT C17 C14 H14 120.000 3.000
ENT C17 C14 C11 120.000 3.000
ENT H14 C14 C11 120.000 3.000
ENT C14 C11 H11 120.000 3.000
ENT C14 C11 C8 120.000 3.000
ENT H11 C11 C8 120.000 3.000
ENT C11 C8 H8 120.000 3.000
ENT C11 C8 C5 120.000 3.000
ENT H8 C8 C5 120.000 3.000
ENT C8 C5 O5 120.000 3.000
ENT C8 C5 C2 120.000 3.000
ENT O5 C5 C2 120.000 3.000
ENT C5 C2 O2 120.000 3.000
ENT C5 C2 C17 120.000 3.000
ENT O2 C2 C17 120.000 3.000
ENT C27 C24 H24 108.810 3.000
ENT C27 C24 N3 111.600 3.000
ENT C27 C24 C30 109.470 3.000
ENT H24 C24 N3 108.550 3.000
ENT H24 C24 C30 108.340 3.000
ENT N3 C24 C30 110.000 3.000
ENT C24 N3 HN3 118.500 3.000
ENT C24 N3 C21 121.500 3.000
ENT HN3 N3 C21 120.000 3.000
ENT N3 C21 O9 123.000 3.000
ENT N3 C21 C18 120.000 3.000
ENT O9 C21 C18 120.500 3.000
ENT C21 C18 C15 120.000 3.000
ENT C21 C18 C3 120.000 3.000
ENT C15 C18 C3 120.000 3.000
ENT C18 C15 H15 120.000 3.000
ENT C18 C15 C12 120.000 3.000
ENT H15 C15 C12 120.000 3.000
ENT C15 C12 H12 120.000 3.000
ENT C15 C12 C9 120.000 3.000
ENT H12 C12 C9 120.000 3.000
ENT C12 C9 H9 120.000 3.000
ENT C12 C9 C6 120.000 3.000
ENT H9 C9 C6 120.000 3.000
ENT C9 C6 O6 120.000 3.000
ENT C9 C6 C3 120.000 3.000
ENT O6 C6 C3 120.000 3.000
ENT C6 C3 O3 120.000 3.000
ENT C6 C3 C18 120.000 3.000
ENT O3 C3 C18 120.000 3.000
ENT C24 C30 H301 109.470 3.000
ENT C24 C30 H302 109.470 3.000
ENT C24 C30 O15 109.470 3.000
ENT H301 C30 H302 107.900 3.000
ENT H301 C30 O15 109.470 3.000
ENT H302 C30 O15 109.470 3.000
ENT C30 O15 C25 120.000 3.000
ENT O15 C25 O10 119.000 3.000
ENT O15 C25 C22 120.000 3.000
ENT O10 C25 C22 120.500 3.000
ENT C25 C22 H22 108.810 3.000
ENT C25 C22 C28 109.470 3.000
ENT C25 C22 N1 111.600 3.000
ENT H22 C22 C28 108.340 3.000
ENT H22 C22 N1 108.550 3.000
ENT C28 C22 N1 110.000 3.000
ENT C22 C28 H282 109.470 3.000
ENT C22 C28 H281 109.470 3.000
ENT C22 C28 O13 109.470 3.000
ENT H282 C28 H281 107.900 3.000
ENT H282 C28 O13 109.470 3.000
ENT H281 C28 O13 109.470 3.000
ENT C28 O13 C26 120.000 3.000
ENT C22 N1 HN1 118.500 3.000
ENT C22 N1 C19 121.500 3.000
ENT HN1 N1 C19 120.000 3.000
ENT N1 C19 O7 123.000 3.000
ENT N1 C19 C16 120.000 3.000
ENT O7 C19 C16 120.500 3.000
ENT C19 C16 C13 120.000 3.000
ENT C19 C16 C1 120.000 3.000
ENT C13 C16 C1 120.000 3.000
ENT C16 C13 H13 120.000 3.000
ENT C16 C13 C10 120.000 3.000
ENT H13 C13 C10 120.000 3.000
ENT C13 C10 H10 120.000 3.000
ENT C13 C10 C7 120.000 3.000
ENT H10 C10 C7 120.000 3.000
ENT C10 C7 H7 120.000 3.000
ENT C10 C7 C4 120.000 3.000
ENT H7 C7 C4 120.000 3.000
ENT C7 C4 O4 120.000 3.000
ENT C7 C4 C1 120.000 3.000
ENT O4 C4 C1 120.000 3.000
ENT C4 C1 O1 120.000 3.000
ENT C4 C1 C16 120.000 3.000
ENT O1 C1 C16 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
ENT var_1 O12 C27 O14 C29 180.000 20.000 1
ENT var_2 C27 O14 C29 C23 180.000 20.000 1
ENT var_3 O14 C29 C23 N2 180.000 20.000 3
ENT var_4 C29 C23 C26 O11 180.000 20.000 3
ENT var_5 C29 C23 C26 O13 180.000 20.000 3
ENT var_6 C29 C23 N2 C20 180.000 20.000 3
ENT CONST_1 C23 N2 C20 C17 180.000 0.000 0
ENT CONST_2 N2 C20 C17 C14 180.000 0.000 0
ENT CONST_3 N2 C20 C17 C2 180.000 0.000 0
ENT CONST_4 C20 C17 C14 C11 180.000 0.000 0
ENT CONST_5 C17 C14 C11 C8 0.000 0.000 0
ENT CONST_6 C14 C11 C8 C5 0.000 0.000 0
ENT CONST_7 C11 C8 C5 C2 0.000 0.000 0
ENT CONST_8 C8 C5 C2 O2 180.000 0.000 0
ENT CONST_9 C8 C5 C2 C17 0.000 0.000 0
ENT var_7 O12 C27 C24 C30 180.000 20.000 3
ENT var_8 C27 C24 N3 C21 180.000 20.000 3
ENT CONST_10 C24 N3 C21 C18 180.000 0.000 0
ENT CONST_11 N3 C21 C18 C15 180.000 0.000 0
ENT CONST_12 N3 C21 C18 C3 180.000 0.000 0
ENT CONST_13 C21 C18 C15 C12 180.000 0.000 0
ENT CONST_14 C18 C15 C12 C9 0.000 0.000 0
ENT CONST_15 C15 C12 C9 C6 0.000 0.000 0
ENT CONST_16 C12 C9 C6 C3 0.000 0.000 0
ENT CONST_17 C9 C6 C3 O3 180.000 0.000 0
ENT CONST_18 C9 C6 C3 C18 0.000 0.000 0
ENT var_9 C27 C24 C30 O15 180.000 20.000 3
ENT var_10 C24 C30 O15 C25 180.000 20.000 1
ENT var_11 C30 O15 C25 C22 180.000 20.000 1
ENT var_12 O15 C25 C22 N1 180.000 20.000 3
ENT var_13 C25 C22 C28 O13 180.000 20.000 3
ENT var_14 C22 C28 O13 C26 180.000 20.000 1
ENT var_15 C25 C22 N1 C19 180.000 20.000 3
ENT CONST_19 C22 N1 C19 C16 180.000 0.000 0
ENT CONST_20 N1 C19 C16 C13 180.000 0.000 0
ENT CONST_21 N1 C19 C16 C1 180.000 0.000 0
ENT CONST_22 C19 C16 C13 C10 180.000 0.000 0
ENT CONST_23 C16 C13 C10 C7 0.000 0.000 0
ENT CONST_24 C13 C10 C7 C4 0.000 0.000 0
ENT CONST_25 C10 C7 C4 C1 0.000 0.000 0
ENT CONST_26 C7 C4 C1 O1 180.000 0.000 0
ENT CONST_27 C7 C4 C1 C16 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
ENT chir_01 C22 N1 C25 C28 positiv
ENT chir_02 C23 N2 C26 C29 positiv
ENT chir_03 C24 N3 C27 C30 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
ENT plan-1 N1 0.020
ENT plan-1 C19 0.020
ENT plan-1 C22 0.020
ENT plan-1 HN1 0.020
ENT plan-1 C1 0.020
ENT plan-1 O1 0.020
ENT plan-1 C4 0.020
ENT plan-1 C16 0.020
ENT plan-1 C7 0.020
ENT plan-1 C10 0.020
ENT plan-1 C13 0.020
ENT plan-1 O4 0.020
ENT plan-1 H7 0.020
ENT plan-1 H10 0.020
ENT plan-1 H13 0.020
ENT plan-1 O7 0.020
ENT plan-2 N2 0.020
ENT plan-2 C20 0.020
ENT plan-2 C23 0.020
ENT plan-2 HN2 0.020
ENT plan-2 C2 0.020
ENT plan-2 O2 0.020
ENT plan-2 C5 0.020
ENT plan-2 C17 0.020
ENT plan-2 C8 0.020
ENT plan-2 C11 0.020
ENT plan-2 C14 0.020
ENT plan-2 O5 0.020
ENT plan-2 H8 0.020
ENT plan-2 H11 0.020
ENT plan-2 H14 0.020
ENT plan-2 O8 0.020
ENT plan-3 N3 0.020
ENT plan-3 C21 0.020
ENT plan-3 C24 0.020
ENT plan-3 HN3 0.020
ENT plan-3 C3 0.020
ENT plan-3 O3 0.020
ENT plan-3 C6 0.020
ENT plan-3 C18 0.020
ENT plan-3 C9 0.020
ENT plan-3 C12 0.020
ENT plan-3 C15 0.020
ENT plan-3 O6 0.020
ENT plan-3 H9 0.020
ENT plan-3 H12 0.020
ENT plan-3 H15 0.020
ENT plan-3 O9 0.020
ENT plan-4 C25 0.020
ENT plan-4 O10 0.020
ENT plan-4 O15 0.020
ENT plan-4 C22 0.020
ENT plan-5 C26 0.020
ENT plan-5 O11 0.020
ENT plan-5 O13 0.020
ENT plan-5 C23 0.020
ENT plan-6 C27 0.020
ENT plan-6 O12 0.020
ENT plan-6 O14 0.020
ENT plan-6 C24 0.020
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