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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
T87 T87 '"[(1-{2[(4-CARBAMIMIDOYL-PHENYLAMINO' non-polymer 70 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T87
#
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
T87 O2 O O -0.500 0.000 0.000 0.000
T87 C24 C C 0.000 0.000 0.000 0.000
T87 O3 O O2 -0.500 0.000 0.000 0.000
T87 C26 C CH2 0.000 0.000 0.000 0.000
T87 H261 H H 0.000 0.000 0.000 0.000
T87 H262 H H 0.000 0.000 0.000 0.000
T87 C25 C CH3 0.000 0.000 0.000 0.000
T87 H253 H H 0.000 0.000 0.000 0.000
T87 H252 H H 0.000 0.000 0.000 0.000
T87 H251 H H 0.000 0.000 0.000 0.000
T87 C23 C CH2 0.000 0.000 0.000 0.000
T87 H231 H H 0.000 0.000 0.000 0.000
T87 H232 H H 0.000 0.000 0.000 0.000
T87 OH O O2 0.000 0.000 0.000 0.000
T87 N4 N N 0.000 0.000 0.000 0.000
T87 C17 C C 0.000 0.000 0.000 0.000
T87 C18 C CR6 0.000 0.000 0.000 0.000
T87 C19 C CR16 0.000 0.000 0.000 0.000
T87 H19C H H 0.000 0.000 0.000 0.000
T87 C20 C CR16 0.000 0.000 0.000 0.000
T87 H20C H H 0.000 0.000 0.000 0.000
T87 C21 C CR16 0.000 0.000 0.000 0.000
T87 H21C H H 0.000 0.000 0.000 0.000
T87 C22 C CR16 0.000 0.000 0.000 0.000
T87 H22 H H 0.000 0.000 0.000 0.000
T87 N5 N NRD6 0.000 0.000 0.000 0.000
T87 C16 C CT 0.000 0.000 0.000 0.000
T87 C9 C CH2 0.000 0.000 0.000 0.000
T87 HC92 H H 0.000 0.000 0.000 0.000
T87 HC91 H H 0.000 0.000 0.000 0.000
T87 C15 C CH2 0.000 0.000 0.000 0.000
T87 H152 H H 0.000 0.000 0.000 0.000
T87 H151 H H 0.000 0.000 0.000 0.000
T87 C12 C CR6 0.000 0.000 0.000 0.000
T87 C13 C CR16 0.000 0.000 0.000 0.000
T87 H13C H H 0.000 0.000 0.000 0.000
T87 C7A C CR56 0.000 0.000 0.000 0.000
T87 N3 N NRD5 0.000 0.000 0.000 0.000
T87 C11 C CR16 0.000 0.000 0.000 0.000
T87 H11C H H 0.000 0.000 0.000 0.000
T87 C10 C CR16 0.000 0.000 0.000 0.000
T87 H10C H H 0.000 0.000 0.000 0.000
T87 C3A C CR56 0.000 0.000 0.000 0.000
T87 N9 N NR5 0.000 0.000 0.000 0.000
T87 C14 C CH3 0.000 0.000 0.000 0.000
T87 H143 H H 0.000 0.000 0.000 0.000
T87 H142 H H 0.000 0.000 0.000 0.000
T87 H141 H H 0.000 0.000 0.000 0.000
T87 C8 C CR5 0.000 0.000 0.000 0.000
T87 C C CH2 0.000 0.000 0.000 0.000
T87 H1C H H 0.000 0.000 0.000 0.000
T87 H2C H H 0.000 0.000 0.000 0.000
T87 N N NH1 0.000 0.000 0.000 0.000
T87 HN H H 0.000 0.000 0.000 0.000
T87 C5 C CR6 0.000 0.000 0.000 0.000
T87 C4 C CR16 0.000 0.000 0.000 0.000
T87 HC4 H H 0.000 0.000 0.000 0.000
T87 C3 C CR16 0.000 0.000 0.000 0.000
T87 HC3 H H 0.000 0.000 0.000 0.000
T87 C6 C CR16 0.000 0.000 0.000 0.000
T87 HC6 H H 0.000 0.000 0.000 0.000
T87 C7 C CR16 0.000 0.000 0.000 0.000
T87 HC7 H H 0.000 0.000 0.000 0.000
T87 C2 C CR6 0.000 0.000 0.000 0.000
T87 C1 C C 0.000 0.000 0.000 0.000
T87 N2 N NH2 0.000 0.000 0.000 0.000
T87 HN22 H H 0.000 0.000 0.000 0.000
T87 HN21 H H 0.000 0.000 0.000 0.000
T87 N1 N N 0.000 0.000 0.000 0.000
T87 HN1 H H 0.000 0.000 0.000 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
T87 O2 n/a C24 START
T87 C24 O2 C23 .
T87 O3 C24 C26 .
T87 C26 O3 C25 .
T87 H261 C26 . .
T87 H262 C26 . .
T87 C25 C26 H251 .
T87 H253 C25 . .
T87 H252 C25 . .
T87 H251 C25 . .
T87 C23 C24 OH .
T87 H231 C23 . .
T87 H232 C23 . .
T87 OH C23 N4 .
T87 N4 OH C17 .
T87 C17 N4 C16 .
T87 C18 C17 C19 .
T87 C19 C18 C20 .
T87 H19C C19 . .
T87 C20 C19 C21 .
T87 H20C C20 . .
T87 C21 C20 C22 .
T87 H21C C21 . .
T87 C22 C21 N5 .
T87 H22 C22 . .
T87 N5 C22 . .
T87 C16 C17 C12 .
T87 C9 C16 HC91 .
T87 HC92 C9 . .
T87 HC91 C9 . .
T87 C15 C16 H151 .
T87 H152 C15 . .
T87 H151 C15 . .
T87 C12 C16 C11 .
T87 C13 C12 C7A .
T87 H13C C13 . .
T87 C7A C13 N3 .
T87 N3 C7A . .
T87 C11 C12 C10 .
T87 H11C C11 . .
T87 C10 C11 C3A .
T87 H10C C10 . .
T87 C3A C10 N9 .
T87 N9 C3A C8 .
T87 C14 N9 H141 .
T87 H143 C14 . .
T87 H142 C14 . .
T87 H141 C14 . .
T87 C8 N9 C .
T87 C C8 N .
T87 H1C C . .
T87 H2C C . .
T87 N C C5 .
T87 HN N . .
T87 C5 N C6 .
T87 C4 C5 C3 .
T87 HC4 C4 . .
T87 C3 C4 HC3 .
T87 HC3 C3 . .
T87 C6 C5 C7 .
T87 HC6 C6 . .
T87 C7 C6 C2 .
T87 HC7 C7 . .
T87 C2 C7 C1 .
T87 C1 C2 N1 .
T87 N2 C1 HN21 .
T87 HN22 N2 . .
T87 HN21 N2 . .
T87 N1 C1 HN1 .
T87 HN1 N1 . END
T87 C2 C3 . ADD
T87 N3 C8 . ADD
T87 C3A C7A . ADD
T87 C9 C15 . ADD
T87 N5 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
T87 N1 C1 double 1.260 0.020
T87 HN1 N1 single 0.954 0.020
T87 N2 C1 single 1.332 0.020
T87 HN21 N2 single 1.010 0.020
T87 HN22 N2 single 1.010 0.020
T87 C1 C2 single 1.500 0.020
T87 C2 C3 double 1.390 0.020
T87 C2 C7 single 1.390 0.020
T87 C3 C4 single 1.390 0.020
T87 HC3 C3 single 1.083 0.020
T87 C4 C5 double 1.390 0.020
T87 HC4 C4 single 1.083 0.020
T87 C6 C5 single 1.390 0.020
T87 C5 N single 1.350 0.020
T87 C7 C6 double 1.390 0.020
T87 HC6 C6 single 1.083 0.020
T87 HC7 C7 single 1.083 0.020
T87 N C single 1.450 0.020
T87 HN N single 1.010 0.020
T87 C C8 single 1.510 0.020
T87 H1C C single 1.092 0.020
T87 H2C C single 1.092 0.020
T87 N3 C8 double 1.350 0.020
T87 N3 C7A single 1.350 0.020
T87 C8 N9 single 1.337 0.020
T87 N9 C3A single 1.337 0.020
T87 C14 N9 single 1.485 0.020
T87 C3A C7A double 1.490 0.020
T87 C3A C10 single 1.390 0.020
T87 C7A C13 single 1.390 0.020
T87 C10 C11 double 1.390 0.020
T87 H10C C10 single 1.083 0.020
T87 C11 C12 single 1.390 0.020
T87 H11C C11 single 1.083 0.020
T87 C13 C12 double 1.390 0.020
T87 C12 C16 single 1.500 0.020
T87 H13C C13 single 1.083 0.020
T87 H141 C14 single 1.059 0.020
T87 H142 C14 single 1.059 0.020
T87 H143 C14 single 1.059 0.020
T87 C9 C15 single 1.524 0.020
T87 C9 C16 single 1.524 0.020
T87 HC91 C9 single 1.092 0.020
T87 HC92 C9 single 1.092 0.020
T87 C15 C16 single 1.524 0.020
T87 H151 C15 single 1.092 0.020
T87 H152 C15 single 1.092 0.020
T87 C16 C17 single 1.507 0.020
T87 C17 N4 double 1.260 0.020
T87 C18 C17 single 1.500 0.020
T87 N4 OH single 1.255 0.020
T87 N5 C18 double 1.350 0.020
T87 N5 C22 single 1.337 0.020
T87 C19 C18 single 1.390 0.020
T87 C20 C19 double 1.390 0.020
T87 H19C C19 single 1.083 0.020
T87 C21 C20 single 1.390 0.020
T87 H20C C20 single 1.083 0.020
T87 C22 C21 double 1.390 0.020
T87 H21C C21 single 1.083 0.020
T87 H22 C22 single 1.083 0.020
T87 OH C23 single 1.426 0.020
T87 C23 C24 single 1.510 0.020
T87 H231 C23 single 1.092 0.020
T87 H232 C23 single 1.092 0.020
T87 C24 O2 deloc 1.220 0.020
T87 O3 C24 deloc 1.454 0.020
T87 C26 O3 single 1.426 0.020
T87 C25 C26 single 1.513 0.020
T87 H251 C25 single 1.059 0.020
T87 H252 C25 single 1.059 0.020
T87 H253 C25 single 1.059 0.020
T87 H261 C26 single 1.092 0.020
T87 H262 C26 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
T87 O2 C24 O3 119.000 3.000
T87 O2 C24 C23 120.500 3.000
T87 O3 C24 C23 120.000 3.000
T87 C24 O3 C26 120.000 3.000
T87 O3 C26 H261 109.470 3.000
T87 O3 C26 H262 109.470 3.000
T87 O3 C26 C25 109.470 3.000
T87 H261 C26 H262 107.900 3.000
T87 H261 C26 C25 109.470 3.000
T87 H262 C26 C25 109.470 3.000
T87 C26 C25 H253 109.470 3.000
T87 C26 C25 H252 109.470 3.000
T87 C26 C25 H251 109.470 3.000
T87 H253 C25 H252 109.470 3.000
T87 H253 C25 H251 109.470 3.000
T87 H252 C25 H251 109.470 3.000
T87 C24 C23 H231 109.470 3.000
T87 C24 C23 H232 109.470 3.000
T87 C24 C23 OH 109.470 3.000
T87 H231 C23 H232 107.900 3.000
T87 H231 C23 OH 109.470 3.000
T87 H232 C23 OH 109.470 3.000
T87 C23 OH N4 120.000 3.000
T87 OH N4 C17 120.000 3.000
T87 N4 C17 C18 120.000 3.000
T87 N4 C17 C16 116.500 3.000
T87 C18 C17 C16 120.000 3.000
T87 C17 C18 C19 120.000 3.000
T87 C17 C18 N5 120.000 3.000
T87 C19 C18 N5 120.000 3.000
T87 C18 C19 H19C 120.000 3.000
T87 C18 C19 C20 120.000 3.000
T87 H19C C19 C20 120.000 3.000
T87 C19 C20 H20C 120.000 3.000
T87 C19 C20 C21 120.000 3.000
T87 H20C C20 C21 120.000 3.000
T87 C20 C21 H21C 120.000 3.000
T87 C20 C21 C22 120.000 3.000
T87 H21C C21 C22 120.000 3.000
T87 C21 C22 H22 120.000 3.000
T87 C21 C22 N5 120.000 3.000
T87 H22 C22 N5 120.000 3.000
T87 C22 N5 C18 120.000 3.000
T87 C17 C16 C9 109.470 3.000
T87 C17 C16 C15 109.470 3.000
T87 C17 C16 C12 109.500 3.000
T87 C9 C16 C15 60.000 3.000
T87 C9 C16 C12 109.500 3.000
T87 C15 C16 C12 109.500 3.000
T87 C16 C9 HC92 109.470 3.000
T87 C16 C9 HC91 109.470 3.000
T87 C16 C9 C15 60.000 3.000
T87 HC92 C9 HC91 107.900 3.000
T87 HC92 C9 C15 109.470 3.000
T87 HC91 C9 C15 109.470 3.000
T87 C16 C15 H152 109.470 3.000
T87 C16 C15 H151 109.470 3.000
T87 C16 C15 C9 60.000 3.000
T87 H152 C15 H151 107.900 3.000
T87 H152 C15 C9 109.470 3.000
T87 H151 C15 C9 109.470 3.000
T87 C16 C12 C13 120.000 3.000
T87 C16 C12 C11 120.000 3.000
T87 C13 C12 C11 120.000 3.000
T87 C12 C13 H13C 120.000 3.000
T87 C12 C13 C7A 120.000 3.000
T87 H13C C13 C7A 120.000 3.000
T87 C13 C7A N3 132.000 3.000
T87 C13 C7A C3A 120.000 3.000
T87 N3 C7A C3A 108.000 3.000
T87 C7A N3 C8 108.000 3.000
T87 C12 C11 H11C 120.000 3.000
T87 C12 C11 C10 120.000 3.000
T87 H11C C11 C10 120.000 3.000
T87 C11 C10 H10C 120.000 3.000
T87 C11 C10 C3A 120.000 3.000
T87 H10C C10 C3A 120.000 3.000
T87 C10 C3A N9 132.000 3.000
T87 C10 C3A C7A 120.000 3.000
T87 N9 C3A C7A 108.000 3.000
T87 C3A N9 C14 126.000 3.000
T87 C3A N9 C8 108.000 3.000
T87 C14 N9 C8 126.000 3.000
T87 N9 C14 H143 109.470 3.000
T87 N9 C14 H142 109.470 3.000
T87 N9 C14 H141 109.470 3.000
T87 H143 C14 H142 109.470 3.000
T87 H143 C14 H141 109.470 3.000
T87 H142 C14 H141 109.470 3.000
T87 N9 C8 C 126.000 3.000
T87 N9 C8 N3 108.000 3.000
T87 C C8 N3 126.000 3.000
T87 C8 C H1C 109.470 3.000
T87 C8 C H2C 109.470 3.000
T87 C8 C N 109.500 3.000
T87 H1C C H2C 107.900 3.000
T87 H1C C N 109.470 3.000
T87 H2C C N 109.470 3.000
T87 C N HN 118.500 3.000
T87 C N C5 120.000 3.000
T87 HN N C5 120.000 3.000
T87 N C5 C4 120.000 3.000
T87 N C5 C6 120.000 3.000
T87 C4 C5 C6 120.000 3.000
T87 C5 C4 HC4 120.000 3.000
T87 C5 C4 C3 120.000 3.000
T87 HC4 C4 C3 120.000 3.000
T87 C4 C3 HC3 120.000 3.000
T87 C4 C3 C2 120.000 3.000
T87 HC3 C3 C2 120.000 3.000
T87 C5 C6 HC6 120.000 3.000
T87 C5 C6 C7 120.000 3.000
T87 HC6 C6 C7 120.000 3.000
T87 C6 C7 HC7 120.000 3.000
T87 C6 C7 C2 120.000 3.000
T87 HC7 C7 C2 120.000 3.000
T87 C7 C2 C1 120.000 3.000
T87 C7 C2 C3 120.000 3.000
T87 C1 C2 C3 120.000 3.000
T87 C2 C1 N2 120.000 3.000
T87 C2 C1 N1 120.000 3.000
T87 N2 C1 N1 120.000 3.000
T87 C1 N2 HN22 120.000 3.000
T87 C1 N2 HN21 120.000 3.000
T87 HN22 N2 HN21 120.000 3.000
T87 C1 N1 HN1 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
T87 var_1 O2 C24 O3 C26 0.000 20.000 1
T87 var_2 C24 O3 C26 C25 0.000 20.000 1
T87 var_3 O3 C26 C25 H251 0.000 20.000 3
T87 var_4 O2 C24 C23 OH 0.000 20.000 3
T87 var_5 C24 C23 OH N4 0.000 20.000 1
T87 var_6 C23 OH N4 C17 0.000 20.000 1
T87 CONST_1 OH N4 C17 C16 0.000 0.000 0
T87 var_7 N4 C17 C18 C19 0.000 20.000 1
T87 CONST_2 C17 C18 C19 C20 0.000 0.000 0
T87 CONST_3 C18 C19 C20 C21 0.000 0.000 0
T87 CONST_4 C19 C20 C21 C22 0.000 0.000 0
T87 CONST_5 C20 C21 C22 N5 0.000 0.000 0
T87 CONST_6 C21 C22 N5 C18 0.000 0.000 0
T87 CONST_7 C22 N5 C18 C17 0.000 0.000 0
T87 var_8 N4 C17 C16 C12 0.000 20.000 1
T87 var_9 C17 C16 C9 C15 0.000 20.000 1
T87 var_10 C17 C16 C15 C9 0.000 20.000 1
T87 var_11 C17 C16 C12 C11 0.000 20.000 1
T87 CONST_8 C16 C12 C13 C7A 0.000 0.000 0
T87 CONST_9 C12 C13 C7A N3 0.000 0.000 0
T87 CONST_10 C13 C7A N3 C8 0.000 0.000 0
T87 CONST_11 C7A N3 C8 N9 0.000 0.000 0
T87 CONST_12 C16 C12 C11 C10 0.000 0.000 0
T87 CONST_13 C12 C11 C10 C3A 0.000 0.000 0
T87 CONST_14 C11 C10 C3A N9 0.000 0.000 0
T87 CONST_15 C10 C3A C7A C13 0.000 0.000 0
T87 CONST_16 C10 C3A N9 C8 0.000 0.000 0
T87 var_12 C3A N9 C14 H141 0.000 20.000 1
T87 CONST_17 C3A N9 C8 C 0.000 0.000 0
T87 var_13 N9 C8 C N 0.000 20.000 2
T87 var_14 C8 C N C5 0.000 20.000 3
T87 var_15 C N C5 C6 0.000 20.000 1
T87 CONST_18 N C5 C4 C3 0.000 0.000 0
T87 CONST_19 C5 C4 C3 C2 0.000 0.000 0
T87 CONST_20 N C5 C6 C7 0.000 0.000 0
T87 CONST_21 C5 C6 C7 C2 0.000 0.000 0
T87 CONST_22 C6 C7 C2 C1 0.000 0.000 0
T87 CONST_23 C7 C2 C3 C4 0.000 0.000 0
T87 var_16 C7 C2 C1 N1 0.000 20.000 1
T87 CONST_24 C2 C1 N2 HN21 0.000 0.000 0
T87 CONST_25 C2 C1 N1 HN1 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
T87 chir_01 C16 C12 C9 C15 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
T87 plan-1 N1 0.020
T87 plan-1 C1 0.020
T87 plan-1 HN1 0.020
T87 plan-1 N2 0.020
T87 plan-1 C2 0.020
T87 plan-1 HN22 0.020
T87 plan-1 HN21 0.020
T87 plan-2 N2 0.020
T87 plan-2 C1 0.020
T87 plan-2 HN21 0.020
T87 plan-2 HN22 0.020
T87 plan-3 C2 0.020
T87 plan-3 C1 0.020
T87 plan-3 C3 0.020
T87 plan-3 C7 0.020
T87 plan-3 C4 0.020
T87 plan-3 C5 0.020
T87 plan-3 C6 0.020
T87 plan-3 HC3 0.020
T87 plan-3 HC4 0.020
T87 plan-3 N 0.020
T87 plan-3 HC6 0.020
T87 plan-3 HC7 0.020
T87 plan-3 HN 0.020
T87 plan-4 N 0.020
T87 plan-4 C5 0.020
T87 plan-4 C 0.020
T87 plan-4 HN 0.020
T87 plan-5 N3 0.020
T87 plan-5 C8 0.020
T87 plan-5 C7A 0.020
T87 plan-5 N9 0.020
T87 plan-5 C 0.020
T87 plan-5 C3A 0.020
T87 plan-5 C14 0.020
T87 plan-5 C10 0.020
T87 plan-5 C11 0.020
T87 plan-5 C12 0.020
T87 plan-5 C13 0.020
T87 plan-5 H10C 0.020
T87 plan-5 H11C 0.020
T87 plan-5 C16 0.020
T87 plan-5 H13C 0.020
T87 plan-6 C17 0.020
T87 plan-6 C16 0.020
T87 plan-6 N4 0.020
T87 plan-6 C18 0.020
T87 plan-6 OH 0.020
T87 plan-7 N5 0.020
T87 plan-7 C18 0.020
T87 plan-7 C22 0.020
T87 plan-7 C19 0.020
T87 plan-7 C20 0.020
T87 plan-7 C21 0.020
T87 plan-7 C17 0.020
T87 plan-7 H19C 0.020
T87 plan-7 H20C 0.020
T87 plan-7 H21C 0.020
T87 plan-7 H22 0.020
T87 plan-8 C24 0.020
T87 plan-8 C23 0.020
T87 plan-8 O2 0.020
T87 plan-8 O3 0.020
# ------------------------------------------------------
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