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|
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
DEF DEF 'DEFEROXAMINE MESYLATE FE(III) COMPLE' non-polymer 95 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEF
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DEF O48 O OS 0.000 ******** ******** ********
DEF S46 S ST 0.000 ******** ******** ********
DEF O47 O OS 0.000 ******** ******** ********
DEF C49 C CH3 0.000 ******** ******** ********
DEF H493 H H 0.000 -999.635 ******** ********
DEF H492 H H 0.000 ******** ******** ********
DEF H491 H H 0.000 -999.002 ******** ********
DEF O45 O O2 0.000 ******** ******** ********
DEF N44 N NH1 0.000 ******** ******** ********
DEF H44N H H 0.000 NaN NaN NaN
DEF C43 C CH2 0.000 ******** ******** ********
DEF H431 H H 0.000 ******** ******** ********
DEF H432 H H 0.000 ******** ******** ********
DEF C42 C CH2 0.000 ******** ******** ********
DEF H421 H H 0.000 ******** ******** ********
DEF H422 H H 0.000 ******** ******** ********
DEF C41 C CH2 0.000 ******** ******** ********
DEF H411 H H 0.000 ******** ******** ********
DEF H412 H H 0.000 ******** ******** ********
DEF C40 C CH2 0.000 ******** ******** ********
DEF H401 H H 0.000 ******** ******** ********
DEF H402 H H 0.000 ******** ******** ********
DEF C39 C CH2 0.000 ******** ******** ********
DEF H391 H H 0.000 ******** ******** ********
DEF H392 H H 0.000 ******** ******** ********
DEF N11 N N 0.000 ******** ******** ********
DEF O11 O O2 0.000 ******** ******** ********
DEF C11 C C 0.000 ******** ******** ********
DEF O12 O O2 0.000 ******** ******** ********
DEF C12 C CH2 0.000 ******** ******** ********
DEF H121 H H 0.000 ******** ******** ********
DEF H122 H H 0.000 ******** ******** ********
DEF C13 C CH2 0.000 ******** ******** ********
DEF H131 H H 0.000 ******** ******** ********
DEF H132 H H 0.000 ******** ******** ********
DEF C14 C C 0.000 ******** ******** ********
DEF O13 O O 0.000 ******** ******** ********
DEF N12 N NH1 0.000 ******** ******** ********
DEF H12N H H 0.000 NaN NaN NaN
DEF C15 C CH2 0.000 ******** ******** ********
DEF H151 H H 0.000 ******** ******** ********
DEF H152 H H 0.000 ******** ******** ********
DEF C16 C CH2 0.000 ******** ******** ********
DEF H161 H H 0.000 ******** ******** ********
DEF H162 H H 0.000 ******** ******** ********
DEF C17 C CH2 0.000 ******** ******** ********
DEF H171 H H 0.000 ******** ******** ********
DEF H172 H H 0.000 ******** ******** ********
DEF C18 C CH2 0.000 ******** ******** ********
DEF H181 H H 0.000 ******** ******** ********
DEF H182 H H 0.000 ******** ******** ********
DEF C19 C CH2 0.000 ******** ******** ********
DEF H191 H H 0.000 ******** ******** ********
DEF H192 H H 0.000 ******** ******** ********
DEF N21 N N 0.000 ******** ******** ********
DEF O21 O O2 0.000 ******** ******** ********
DEF C21 C C 0.000 ******** ******** ********
DEF O22 O O2 0.000 ******** ******** ********
DEF C22 C CH2 0.000 ******** ******** ********
DEF H221 H H 0.000 ******** ******** ********
DEF H222 H H 0.000 ******** ******** ********
DEF C23 C CH2 0.000 ******** ******** ********
DEF H231 H H 0.000 ******** ******** ********
DEF H232 H H 0.000 ******** ******** ********
DEF C24 C C 0.000 ******** ******** ********
DEF O23 O O 0.000 ******** ******** ********
DEF N22 N NH1 0.000 ******** ******** ********
DEF H22N H H 0.000 NaN NaN NaN
DEF C25 C CH2 0.000 ******** ******** ********
DEF H251 H H 0.000 ******** ******** ********
DEF H252 H H 0.000 ******** ******** ********
DEF C26 C CH2 0.000 ******** ******** ********
DEF H261 H H 0.000 ******** ******** ********
DEF H262 H H 0.000 ******** ******** ********
DEF C27 C CH2 0.000 ******** ******** ********
DEF H271 H H 0.000 ******** ******** ********
DEF H272 H H 0.000 ******** ******** ********
DEF C28 C CH2 0.000 ******** ******** ********
DEF H281 H H 0.000 ******** ******** ********
DEF H282 H H 0.000 ******** ******** ********
DEF C29 C CH2 0.000 ******** ******** ********
DEF H291 H H 0.000 ******** ******** ********
DEF H292 H H 0.000 ******** ******** ********
DEF N31 N N 0.000 ******** ******** ********
DEF O31 O O2 0.000 ******** ******** ********
DEF C31 C C 0.000 ******** ******** ********
DEF O32 O O2 0.000 ******** ******** ********
DEF FE FE FE 0.000 ******** ******** ********
DEF C32 C CH2 0.000 ******** ******** ********
DEF H321 H H 0.000 ******** ******** ********
DEF H322 H H 0.000 ******** ******** ********
DEF C33 C CH3 0.000 ******** ******** ********
DEF H333 H H 0.000 -999.635 ******** ********
DEF H332 H H 0.000 ******** ******** ********
DEF H331 H H 0.000 -999.002 ******** ********
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
DEF O48 n/a S46 START
DEF S46 O48 O45 .
DEF O47 S46 . .
DEF C49 S46 H491 .
DEF H493 C49 . .
DEF H492 C49 . .
DEF H491 C49 . .
DEF O45 S46 N44 .
DEF N44 O45 C43 .
DEF H44N N44 . .
DEF C43 N44 C42 .
DEF H431 C43 . .
DEF H432 C43 . .
DEF C42 C43 C41 .
DEF H421 C42 . .
DEF H422 C42 . .
DEF C41 C42 C40 .
DEF H411 C41 . .
DEF H412 C41 . .
DEF C40 C41 C39 .
DEF H401 C40 . .
DEF H402 C40 . .
DEF C39 C40 N11 .
DEF H391 C39 . .
DEF H392 C39 . .
DEF N11 C39 C11 .
DEF O11 N11 . .
DEF C11 N11 C12 .
DEF O12 C11 . .
DEF C12 C11 C13 .
DEF H121 C12 . .
DEF H122 C12 . .
DEF C13 C12 C14 .
DEF H131 C13 . .
DEF H132 C13 . .
DEF C14 C13 N12 .
DEF O13 C14 . .
DEF N12 C14 C15 .
DEF H12N N12 . .
DEF C15 N12 C16 .
DEF H151 C15 . .
DEF H152 C15 . .
DEF C16 C15 C17 .
DEF H161 C16 . .
DEF H162 C16 . .
DEF C17 C16 C18 .
DEF H171 C17 . .
DEF H172 C17 . .
DEF C18 C17 C19 .
DEF H181 C18 . .
DEF H182 C18 . .
DEF C19 C18 N21 .
DEF H191 C19 . .
DEF H192 C19 . .
DEF N21 C19 C21 .
DEF O21 N21 . .
DEF C21 N21 C22 .
DEF O22 C21 . .
DEF C22 C21 C23 .
DEF H221 C22 . .
DEF H222 C22 . .
DEF C23 C22 C24 .
DEF H231 C23 . .
DEF H232 C23 . .
DEF C24 C23 N22 .
DEF O23 C24 . .
DEF N22 C24 C25 .
DEF H22N N22 . .
DEF C25 N22 C26 .
DEF H251 C25 . .
DEF H252 C25 . .
DEF C26 C25 C27 .
DEF H261 C26 . .
DEF H262 C26 . .
DEF C27 C26 C28 .
DEF H271 C27 . .
DEF H272 C27 . .
DEF C28 C27 C29 .
DEF H281 C28 . .
DEF H282 C28 . .
DEF C29 C28 N31 .
DEF H291 C29 . .
DEF H292 C29 . .
DEF N31 C29 C31 .
DEF O31 N31 . .
DEF C31 N31 C32 .
DEF O32 C31 FE .
DEF FE O32 . .
DEF C32 C31 C33 .
DEF H321 C32 . .
DEF H322 C32 . .
DEF C33 C32 H331 .
DEF H333 C33 . .
DEF H332 C33 . .
DEF H331 C33 . END
DEF FE O11 . ADD
DEF FE O12 . ADD
DEF FE O21 . ADD
DEF FE O22 . ADD
DEF FE O31 . 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
DEF FE O11 single 1.870 0.020
DEF FE O12 single 1.870 0.020
DEF FE O21 single 1.870 0.020
DEF FE O22 single 1.870 0.020
DEF FE O31 single 1.870 0.020
DEF FE O32 single 1.870 0.020
DEF O11 N11 single 1.255 0.020
DEF O12 C11 double 1.454 0.020
DEF O21 N21 single 1.255 0.020
DEF O22 C21 double 1.454 0.020
DEF O31 N31 single 1.255 0.020
DEF O32 C31 double 1.454 0.020
DEF C11 N11 single 1.330 0.020
DEF N11 C39 single 1.455 0.020
DEF C12 C11 single 1.510 0.020
DEF C13 C12 single 1.524 0.020
DEF H121 C12 single 1.092 0.020
DEF H122 C12 single 1.092 0.020
DEF C14 C13 single 1.510 0.020
DEF H131 C13 single 1.092 0.020
DEF H132 C13 single 1.092 0.020
DEF O13 C14 double 1.220 0.020
DEF N12 C14 single 1.330 0.020
DEF C15 N12 single 1.450 0.020
DEF H12N N12 single 1.010 0.020
DEF C16 C15 single 1.524 0.020
DEF H151 C15 single 1.092 0.020
DEF H152 C15 single 1.092 0.020
DEF C17 C16 single 1.524 0.020
DEF H161 C16 single 1.092 0.020
DEF H162 C16 single 1.092 0.020
DEF C18 C17 single 1.524 0.020
DEF C19 C18 single 1.524 0.020
DEF H181 C18 single 1.092 0.020
DEF H182 C18 single 1.092 0.020
DEF H171 C17 single 1.092 0.020
DEF H172 C17 single 1.092 0.020
DEF N21 C19 single 1.455 0.020
DEF H191 C19 single 1.092 0.020
DEF H192 C19 single 1.092 0.020
DEF C21 N21 single 1.330 0.020
DEF C22 C21 single 1.510 0.020
DEF C23 C22 single 1.524 0.020
DEF H221 C22 single 1.092 0.020
DEF H222 C22 single 1.092 0.020
DEF C24 C23 single 1.510 0.020
DEF H231 C23 single 1.092 0.020
DEF H232 C23 single 1.092 0.020
DEF O23 C24 double 1.220 0.020
DEF N22 C24 single 1.330 0.020
DEF C25 N22 single 1.450 0.020
DEF H22N N22 single 1.010 0.020
DEF C26 C25 single 1.524 0.020
DEF H251 C25 single 1.092 0.020
DEF H252 C25 single 1.092 0.020
DEF C27 C26 single 1.524 0.020
DEF H261 C26 single 1.092 0.020
DEF H262 C26 single 1.092 0.020
DEF C28 C27 single 1.524 0.020
DEF H271 C27 single 1.092 0.020
DEF H272 C27 single 1.092 0.020
DEF C29 C28 single 1.524 0.020
DEF H281 C28 single 1.092 0.020
DEF H282 C28 single 1.092 0.020
DEF N31 C29 single 1.455 0.020
DEF H291 C29 single 1.092 0.020
DEF H292 C29 single 1.092 0.020
DEF C31 N31 single 1.330 0.020
DEF C32 C31 single 1.510 0.020
DEF C33 C32 single 1.513 0.020
DEF H321 C32 single 1.092 0.020
DEF H322 C32 single 1.092 0.020
DEF C39 C40 single 1.524 0.020
DEF H391 C39 single 1.092 0.020
DEF H392 C39 single 1.092 0.020
DEF H331 C33 single 1.059 0.020
DEF H332 C33 single 1.059 0.020
DEF H333 C33 single 1.059 0.020
DEF C40 C41 single 1.524 0.020
DEF H401 C40 single 1.092 0.020
DEF H402 C40 single 1.092 0.020
DEF C41 C42 single 1.524 0.020
DEF H411 C41 single 1.092 0.020
DEF H412 C41 single 1.092 0.020
DEF C42 C43 single 1.524 0.020
DEF H421 C42 single 1.092 0.020
DEF H422 C42 single 1.092 0.020
DEF C43 N44 single 1.450 0.020
DEF H431 C43 single 1.092 0.020
DEF H432 C43 single 1.092 0.020
DEF N44 O45 single 1.335 0.020
DEF H44N N44 single 1.010 0.020
DEF O45 S46 single 1.535 0.020
DEF O47 S46 double 1.436 0.020
DEF S46 O48 double 1.436 0.020
DEF C49 S46 single 1.662 0.020
DEF H491 C49 single 1.059 0.020
DEF H492 C49 single 1.059 0.020
DEF H493 C49 single 1.059 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
DEF O48 S46 O47 109.500 3.000
DEF O48 S46 C49 109.500 3.000
DEF O48 S46 O45 109.500 3.000
DEF O47 S46 C49 109.500 3.000
DEF O47 S46 O45 109.500 3.000
DEF C49 S46 O45 109.500 3.000
DEF S46 C49 H493 109.500 3.000
DEF S46 C49 H492 109.500 3.000
DEF S46 C49 H491 109.500 3.000
DEF H493 C49 H492 109.470 3.000
DEF H493 C49 H491 109.470 3.000
DEF H492 C49 H491 109.470 3.000
DEF S46 O45 N44 120.000 3.000
DEF O45 N44 H44N 120.000 3.000
DEF O45 N44 C43 120.000 3.000
DEF H44N N44 C43 118.500 3.000
DEF N44 C43 H431 109.470 3.000
DEF N44 C43 H432 109.470 3.000
DEF N44 C43 C42 112.000 3.000
DEF H431 C43 H432 107.900 3.000
DEF H431 C43 C42 109.470 3.000
DEF H432 C43 C42 109.470 3.000
DEF C43 C42 H421 109.470 3.000
DEF C43 C42 H422 109.470 3.000
DEF C43 C42 C41 111.000 3.000
DEF H421 C42 H422 107.900 3.000
DEF H421 C42 C41 109.470 3.000
DEF H422 C42 C41 109.470 3.000
DEF C42 C41 H411 109.470 3.000
DEF C42 C41 H412 109.470 3.000
DEF C42 C41 C40 111.000 3.000
DEF H411 C41 H412 107.900 3.000
DEF H411 C41 C40 109.470 3.000
DEF H412 C41 C40 109.470 3.000
DEF C41 C40 H401 109.470 3.000
DEF C41 C40 H402 109.470 3.000
DEF C41 C40 C39 111.000 3.000
DEF H401 C40 H402 107.900 3.000
DEF H401 C40 C39 109.470 3.000
DEF H402 C40 C39 109.470 3.000
DEF C40 C39 H391 109.470 3.000
DEF C40 C39 H392 109.470 3.000
DEF C40 C39 N11 105.000 3.000
DEF H391 C39 H392 107.900 3.000
DEF H391 C39 N11 109.470 3.000
DEF H392 C39 N11 109.470 3.000
DEF C39 N11 O11 120.000 3.000
DEF C39 N11 C11 127.000 3.000
DEF O11 N11 C11 120.000 3.000
DEF N11 O11 FE 120.000 3.000
DEF N11 C11 O12 120.000 3.000
DEF N11 C11 C12 116.500 3.000
DEF O12 C11 C12 120.000 3.000
DEF C11 O12 FE 120.000 3.000
DEF C11 C12 H121 109.470 3.000
DEF C11 C12 H122 109.470 3.000
DEF C11 C12 C13 109.470 3.000
DEF H121 C12 H122 107.900 3.000
DEF H121 C12 C13 109.470 3.000
DEF H122 C12 C13 109.470 3.000
DEF C12 C13 H131 109.470 3.000
DEF C12 C13 H132 109.470 3.000
DEF C12 C13 C14 109.470 3.000
DEF H131 C13 H132 107.900 3.000
DEF H131 C13 C14 109.470 3.000
DEF H132 C13 C14 109.470 3.000
DEF C13 C14 O13 120.500 3.000
DEF C13 C14 N12 116.500 3.000
DEF O13 C14 N12 123.000 3.000
DEF C14 N12 H12N 120.000 3.000
DEF C14 N12 C15 121.500 3.000
DEF H12N N12 C15 118.500 3.000
DEF N12 C15 H151 109.470 3.000
DEF N12 C15 H152 109.470 3.000
DEF N12 C15 C16 112.000 3.000
DEF H151 C15 H152 107.900 3.000
DEF H151 C15 C16 109.470 3.000
DEF H152 C15 C16 109.470 3.000
DEF C15 C16 H161 109.470 3.000
DEF C15 C16 H162 109.470 3.000
DEF C15 C16 C17 111.000 3.000
DEF H161 C16 H162 107.900 3.000
DEF H161 C16 C17 109.470 3.000
DEF H162 C16 C17 109.470 3.000
DEF C16 C17 H171 109.470 3.000
DEF C16 C17 H172 109.470 3.000
DEF C16 C17 C18 111.000 3.000
DEF H171 C17 H172 107.900 3.000
DEF H171 C17 C18 109.470 3.000
DEF H172 C17 C18 109.470 3.000
DEF C17 C18 H181 109.470 3.000
DEF C17 C18 H182 109.470 3.000
DEF C17 C18 C19 111.000 3.000
DEF H181 C18 H182 107.900 3.000
DEF H181 C18 C19 109.470 3.000
DEF H182 C18 C19 109.470 3.000
DEF C18 C19 H191 109.470 3.000
DEF C18 C19 H192 109.470 3.000
DEF C18 C19 N21 105.000 3.000
DEF H191 C19 H192 107.900 3.000
DEF H191 C19 N21 109.470 3.000
DEF H192 C19 N21 109.470 3.000
DEF C19 N21 O21 120.000 3.000
DEF C19 N21 C21 127.000 3.000
DEF O21 N21 C21 120.000 3.000
DEF N21 O21 FE 120.000 3.000
DEF N21 C21 O22 120.000 3.000
DEF N21 C21 C22 116.500 3.000
DEF O22 C21 C22 120.000 3.000
DEF C21 O22 FE 120.000 3.000
DEF C21 C22 H221 109.470 3.000
DEF C21 C22 H222 109.470 3.000
DEF C21 C22 C23 109.470 3.000
DEF H221 C22 H222 107.900 3.000
DEF H221 C22 C23 109.470 3.000
DEF H222 C22 C23 109.470 3.000
DEF C22 C23 H231 109.470 3.000
DEF C22 C23 H232 109.470 3.000
DEF C22 C23 C24 109.470 3.000
DEF H231 C23 H232 107.900 3.000
DEF H231 C23 C24 109.470 3.000
DEF H232 C23 C24 109.470 3.000
DEF C23 C24 O23 120.500 3.000
DEF C23 C24 N22 116.500 3.000
DEF O23 C24 N22 123.000 3.000
DEF C24 N22 H22N 120.000 3.000
DEF C24 N22 C25 121.500 3.000
DEF H22N N22 C25 118.500 3.000
DEF N22 C25 H251 109.470 3.000
DEF N22 C25 H252 109.470 3.000
DEF N22 C25 C26 112.000 3.000
DEF H251 C25 H252 107.900 3.000
DEF H251 C25 C26 109.470 3.000
DEF H252 C25 C26 109.470 3.000
DEF C25 C26 H261 109.470 3.000
DEF C25 C26 H262 109.470 3.000
DEF C25 C26 C27 111.000 3.000
DEF H261 C26 H262 107.900 3.000
DEF H261 C26 C27 109.470 3.000
DEF H262 C26 C27 109.470 3.000
DEF C26 C27 H271 109.470 3.000
DEF C26 C27 H272 109.470 3.000
DEF C26 C27 C28 111.000 3.000
DEF H271 C27 H272 107.900 3.000
DEF H271 C27 C28 109.470 3.000
DEF H272 C27 C28 109.470 3.000
DEF C27 C28 H281 109.470 3.000
DEF C27 C28 H282 109.470 3.000
DEF C27 C28 C29 111.000 3.000
DEF H281 C28 H282 107.900 3.000
DEF H281 C28 C29 109.470 3.000
DEF H282 C28 C29 109.470 3.000
DEF C28 C29 H291 109.470 3.000
DEF C28 C29 H292 109.470 3.000
DEF C28 C29 N31 105.000 3.000
DEF H291 C29 H292 107.900 3.000
DEF H291 C29 N31 109.470 3.000
DEF H292 C29 N31 109.470 3.000
DEF C29 N31 O31 120.000 3.000
DEF C29 N31 C31 127.000 3.000
DEF O31 N31 C31 120.000 3.000
DEF N31 O31 FE 120.000 3.000
DEF N31 C31 O32 120.000 3.000
DEF N31 C31 C32 116.500 3.000
DEF O32 C31 C32 120.000 3.000
DEF C31 O32 FE 120.000 3.000
DEF O32 FE O11 90.000 3.000
DEF O32 FE O12 90.000 3.000
DEF O32 FE O21 90.000 3.000
DEF O32 FE O22 90.000 3.000
DEF O32 FE O31 90.000 3.000
DEF O11 FE O12 90.000 3.000
DEF O11 FE O21 90.000 3.000
DEF O12 FE O21 90.000 3.000
DEF O11 FE O22 90.000 3.000
DEF O12 FE O22 90.000 3.000
DEF O21 FE O22 90.000 3.000
DEF O11 FE O31 90.000 3.000
DEF O12 FE O31 90.000 3.000
DEF O21 FE O31 90.000 3.000
DEF O22 FE O31 90.000 3.000
DEF C31 C32 H321 109.470 3.000
DEF C31 C32 H322 109.470 3.000
DEF C31 C32 C33 109.500 3.000
DEF H321 C32 H322 107.900 3.000
DEF H321 C32 C33 109.470 3.000
DEF H322 C32 C33 109.470 3.000
DEF C32 C33 H333 109.470 3.000
DEF C32 C33 H332 109.470 3.000
DEF C32 C33 H331 109.470 3.000
DEF H333 C33 H332 109.470 3.000
DEF H333 C33 H331 109.470 3.000
DEF H332 C33 H331 109.470 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
DEF var_1 O48 S46 C49 H491 0.000 20.000 1
DEF var_2 O48 S46 O45 N44 0.000 20.000 1
DEF var_3 S46 O45 N44 C43 0.000 20.000 1
DEF var_4 O45 N44 C43 C42 0.000 20.000 3
DEF var_5 N44 C43 C42 C41 0.000 20.000 3
DEF var_6 C43 C42 C41 C40 0.000 20.000 3
DEF var_7 C42 C41 C40 C39 0.000 20.000 3
DEF var_8 C41 C40 C39 N11 0.000 20.000 3
DEF var_9 C40 C39 N11 C11 0.000 20.000 1
DEF var_10 C39 N11 O11 FE 0.000 20.000 1
DEF CONST_1 C39 N11 C11 C12 0.000 0.000 0
DEF var_11 N11 C11 O12 FE 0.000 20.000 1
DEF var_12 N11 C11 C12 C13 0.000 20.000 3
DEF var_13 C11 C12 C13 C14 0.000 20.000 3
DEF var_14 C12 C13 C14 N12 0.000 20.000 3
DEF CONST_2 C13 C14 N12 C15 0.000 0.000 0
DEF var_15 C14 N12 C15 C16 0.000 20.000 3
DEF var_16 N12 C15 C16 C17 0.000 20.000 3
DEF var_17 C15 C16 C17 C18 0.000 20.000 3
DEF var_18 C16 C17 C18 C19 0.000 20.000 3
DEF var_19 C17 C18 C19 N21 0.000 20.000 3
DEF var_20 C18 C19 N21 C21 0.000 20.000 1
DEF var_21 C19 N21 O21 FE 0.000 20.000 1
DEF CONST_3 C19 N21 C21 C22 0.000 0.000 0
DEF var_22 N21 C21 O22 FE 0.000 20.000 1
DEF var_23 N21 C21 C22 C23 0.000 20.000 3
DEF var_24 C21 C22 C23 C24 0.000 20.000 3
DEF var_25 C22 C23 C24 N22 0.000 20.000 3
DEF CONST_4 C23 C24 N22 C25 0.000 0.000 0
DEF var_26 C24 N22 C25 C26 0.000 20.000 3
DEF var_27 N22 C25 C26 C27 0.000 20.000 3
DEF var_28 C25 C26 C27 C28 0.000 20.000 3
DEF var_29 C26 C27 C28 C29 0.000 20.000 3
DEF var_30 C27 C28 C29 N31 0.000 20.000 3
DEF var_31 C28 C29 N31 C31 0.000 20.000 1
DEF var_32 C29 N31 O31 FE 0.000 20.000 1
DEF CONST_5 C29 N31 C31 C32 0.000 0.000 0
DEF var_33 N31 C31 O32 FE 0.000 20.000 1
DEF var_34 C31 O32 FE O11 0.000 20.000 1
DEF var_35 O32 FE O11 N11 0.000 20.000 1
DEF var_36 O32 FE O12 C11 0.000 20.000 1
DEF var_37 O32 FE O21 N21 0.000 20.000 1
DEF var_38 O32 FE O22 C21 0.000 20.000 1
DEF var_39 O32 FE O31 N31 0.000 20.000 1
DEF var_40 N31 C31 C32 C33 0.000 20.000 3
DEF var_41 C31 C32 C33 H331 0.000 20.000 3
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
DEF chir_01 S46 O45 O47 O48 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
DEF plan-1 N11 0.020
DEF plan-1 O11 0.020
DEF plan-1 C11 0.020
DEF plan-1 C39 0.020
DEF plan-2 C11 0.020
DEF plan-2 O12 0.020
DEF plan-2 N11 0.020
DEF plan-2 C12 0.020
DEF plan-3 C14 0.020
DEF plan-3 C13 0.020
DEF plan-3 O13 0.020
DEF plan-3 N12 0.020
DEF plan-3 H12N 0.020
DEF plan-4 N12 0.020
DEF plan-4 C14 0.020
DEF plan-4 C15 0.020
DEF plan-4 H12N 0.020
DEF plan-5 N21 0.020
DEF plan-5 O21 0.020
DEF plan-5 C19 0.020
DEF plan-5 C21 0.020
DEF plan-6 C21 0.020
DEF plan-6 O22 0.020
DEF plan-6 N21 0.020
DEF plan-6 C22 0.020
DEF plan-7 C24 0.020
DEF plan-7 C23 0.020
DEF plan-7 O23 0.020
DEF plan-7 N22 0.020
DEF plan-7 H22N 0.020
DEF plan-8 N22 0.020
DEF plan-8 C24 0.020
DEF plan-8 C25 0.020
DEF plan-8 H22N 0.020
DEF plan-9 N31 0.020
DEF plan-9 O31 0.020
DEF plan-9 C29 0.020
DEF plan-9 C31 0.020
DEF plan-10 C31 0.020
DEF plan-10 O32 0.020
DEF plan-10 N31 0.020
DEF plan-10 C32 0.020
DEF plan-11 N44 0.020
DEF plan-11 C43 0.020
DEF plan-11 O45 0.020
DEF plan-11 H44N 0.020
# ------------------------------------------------------
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