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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
MM5 MM5 '1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BI' non-polymer 86 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM5
#
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
MM5 H32 H H 0.000 ******** ******** ********
MM5 C3 C CH2 0.000 ******** ******** ********
MM5 H31 H H 0.000 ******** ******** ********
MM5 C2 C CH2 0.000 ******** ******** ********
MM5 H21 H H 0.000 ******** ******** ********
MM5 H22 H H 0.000 ******** ******** ********
MM5 C1 C CH2 0.000 ******** ******** ********
MM5 H12 H H 0.000 ******** ******** ********
MM5 H11 H H 0.000 ******** ******** ********
MM5 N4 N NT 0.000 ******** ******** ********
MM5 NI1 NI NI 0.000 ******** ******** ********
MM5 N14 N N 0.000 ******** ******** ********
MM5 C5 C CH2 0.000 ******** ******** ********
MM5 H51 H H 0.000 ******** ******** ********
MM5 H52 H H 0.000 ******** ******** ********
MM5 C6 C CH2 0.000 ******** ******** ********
MM5 H61 H H 0.000 ******** ******** ********
MM5 H62 H H 0.000 ******** ******** ********
MM5 N7 N N 0.000 ******** ******** ********
MM5 C8 C CH2 0.000 ******** ******** ********
MM5 H81 H H 0.000 ******** ******** ********
MM5 H82 H H 0.000 ******** ******** ********
MM5 C9 C CH2 0.000 ******** ******** ********
MM5 H91 H H 0.000 ******** ******** ********
MM5 H92 H H 0.000 ******** ******** ********
MM5 C10 C CH2 0.000 ******** ******** ********
MM5 H101 H H 0.000 ******** ******** ********
MM5 H102 H H 0.000 ******** ******** ********
MM5 N11 N N 0.000 ******** ******** ********
MM5 C12 C CH2 0.000 ******** ******** ********
MM5 H121 H H 0.000 ******** ******** ********
MM5 H122 H H 0.000 ******** ******** ********
MM5 C13 C CH2 0.000 ******** ******** ********
MM5 H132 H H 0.000 ******** ******** ********
MM5 H131 H H 0.000 ******** ******** ********
MM5 C28 C CH2 0.000 ******** ******** ********
MM5 H281 H H 0.000 ******** ******** ********
MM5 H282 H H 0.000 ******** ******** ********
MM5 C11 C CR6 0.000 ******** ******** ********
MM5 C7 C CR16 0.000 ******** ******** ********
MM5 H7 H H 0.000 NaN NaN NaN
MM5 C14 C CR16 0.000 ******** ******** ********
MM5 H14 H H 0.000 NaN NaN NaN
MM5 C15 C CR16 0.000 ******** ******** ********
MM5 H15 H H 0.000 NaN NaN NaN
MM5 C16 C CR6 0.000 ******** ******** ********
MM5 C4 C CR16 0.000 ******** ******** ********
MM5 H4 H H 0.000 NaN NaN NaN
MM5 C17 C CH2 0.000 ******** ******** ********
MM5 H171 H H 0.000 ******** ******** ********
MM5 H172 H H 0.000 ******** ******** ********
MM5 N1 N NT 0.000 ******** ******** ********
MM5 NI2 NI NI 0.000 ******** ******** ********
MM5 N2 N N 0.000 ******** ******** ********
MM5 C19 C CH2 0.000 ******** ******** ********
MM5 H191 H H 0.000 ******** ******** ********
MM5 H192 H H 0.000 ******** ******** ********
MM5 C18 C CH2 0.000 ******** ******** ********
MM5 H182 H H 0.000 ******** ******** ********
MM5 H181 H H 0.000 ******** ******** ********
MM5 N5 N N 0.000 ******** ******** ********
MM5 C25 C CH2 0.000 ******** ******** ********
MM5 H251 H H 0.000 ******** ******** ********
MM5 H252 H H 0.000 ******** ******** ********
MM5 C26 C CH2 0.000 ******** ******** ********
MM5 H261 H H 0.000 ******** ******** ********
MM5 H262 H H 0.000 ******** ******** ********
MM5 C27 C CH2 0.000 ******** ******** ********
MM5 H272 H H 0.000 ******** ******** ********
MM5 H271 H H 0.000 ******** ******** ********
MM5 C24 C CH2 0.000 ******** ******** ********
MM5 H241 H H 0.000 ******** ******** ********
MM5 H242 H H 0.000 ******** ******** ********
MM5 C23 C CH2 0.000 ******** ******** ********
MM5 H232 H H 0.000 ******** ******** ********
MM5 H231 H H 0.000 ******** ******** ********
MM5 N3 N N 0.000 ******** ******** ********
MM5 C22 C CH2 0.000 ******** ******** ********
MM5 H221 H H 0.000 ******** ******** ********
MM5 H222 H H 0.000 ******** ******** ********
MM5 C21 C CH2 0.000 ******** ******** ********
MM5 H211 H H 0.000 ******** ******** ********
MM5 H212 H H 0.000 ******** ******** ********
MM5 C20 C CH2 0.000 ******** ******** ********
MM5 H202 H H 0.000 ******** ******** ********
MM5 H201 H H 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
MM5 H32 n/a C3 START
MM5 C3 H32 N4 .
MM5 H31 C3 . .
MM5 C2 C3 C1 .
MM5 H21 C2 . .
MM5 H22 C2 . .
MM5 C1 C2 H11 .
MM5 H12 C1 . .
MM5 H11 C1 . .
MM5 N4 C3 C28 .
MM5 NI1 N4 N14 .
MM5 N14 NI1 . .
MM5 C5 N4 C6 .
MM5 H51 C5 . .
MM5 H52 C5 . .
MM5 C6 C5 N7 .
MM5 H61 C6 . .
MM5 H62 C6 . .
MM5 N7 C6 C8 .
MM5 C8 N7 C9 .
MM5 H81 C8 . .
MM5 H82 C8 . .
MM5 C9 C8 C10 .
MM5 H91 C9 . .
MM5 H92 C9 . .
MM5 C10 C9 N11 .
MM5 H101 C10 . .
MM5 H102 C10 . .
MM5 N11 C10 C12 .
MM5 C12 N11 C13 .
MM5 H121 C12 . .
MM5 H122 C12 . .
MM5 C13 C12 H131 .
MM5 H132 C13 . .
MM5 H131 C13 . .
MM5 C28 N4 C11 .
MM5 H281 C28 . .
MM5 H282 C28 . .
MM5 C11 C28 C14 .
MM5 C7 C11 H7 .
MM5 H7 C7 . .
MM5 C14 C11 C15 .
MM5 H14 C14 . .
MM5 C15 C14 C16 .
MM5 H15 C15 . .
MM5 C16 C15 C17 .
MM5 C4 C16 H4 .
MM5 H4 C4 . .
MM5 C17 C16 N1 .
MM5 H171 C17 . .
MM5 H172 C17 . .
MM5 N1 C17 NI2 .
MM5 NI2 N1 N3 .
MM5 N2 NI2 C19 .
MM5 C19 N2 C18 .
MM5 H191 C19 . .
MM5 H192 C19 . .
MM5 C18 C19 H181 .
MM5 H182 C18 . .
MM5 H181 C18 . .
MM5 N5 NI2 C24 .
MM5 C25 N5 C26 .
MM5 H251 C25 . .
MM5 H252 C25 . .
MM5 C26 C25 C27 .
MM5 H261 C26 . .
MM5 H262 C26 . .
MM5 C27 C26 H271 .
MM5 H272 C27 . .
MM5 H271 C27 . .
MM5 C24 N5 C23 .
MM5 H241 C24 . .
MM5 H242 C24 . .
MM5 C23 C24 H231 .
MM5 H232 C23 . .
MM5 H231 C23 . .
MM5 N3 NI2 C22 .
MM5 C22 N3 C21 .
MM5 H221 C22 . .
MM5 H222 C22 . .
MM5 C21 C22 C20 .
MM5 H211 C21 . .
MM5 H212 C21 . .
MM5 C20 C21 H201 .
MM5 H202 C20 . .
MM5 H201 C20 . END
MM5 C13 N14 . ADD
MM5 N14 C1 . ADD
MM5 NI1 N11 . ADD
MM5 NI1 N7 . ADD
MM5 C4 C7 . ADD
MM5 N1 C18 . ADD
MM5 N1 C27 . ADD
MM5 N2 C20 . ADD
MM5 N3 C23 . 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
MM5 C13 C12 single 1.524 0.020
MM5 H131 C13 single 1.092 0.020
MM5 H132 C13 single 1.092 0.020
MM5 C13 N14 single 1.455 0.020
MM5 N14 C1 single 1.455 0.020
MM5 N14 NI1 single 2.020 0.020
MM5 H11 C1 single 1.092 0.020
MM5 H12 C1 single 1.092 0.020
MM5 C1 C2 single 1.524 0.020
MM5 NI1 N4 single 2.110 0.020
MM5 NI1 N7 single 2.020 0.020
MM5 NI1 N11 single 2.020 0.020
MM5 C12 N11 single 1.455 0.020
MM5 H121 C12 single 1.092 0.020
MM5 H122 C12 single 1.092 0.020
MM5 N11 C10 single 1.455 0.020
MM5 C10 C9 single 1.524 0.020
MM5 H101 C10 single 1.092 0.020
MM5 H102 C10 single 1.092 0.020
MM5 C9 C8 single 1.524 0.020
MM5 H91 C9 single 1.092 0.020
MM5 H92 C9 single 1.092 0.020
MM5 C8 N7 single 1.455 0.020
MM5 H81 C8 single 1.092 0.020
MM5 H82 C8 single 1.092 0.020
MM5 N7 C6 single 1.455 0.020
MM5 C6 C5 single 1.524 0.020
MM5 H61 C6 single 1.092 0.020
MM5 H62 C6 single 1.092 0.020
MM5 C5 N4 single 1.469 0.020
MM5 H51 C5 single 1.092 0.020
MM5 H52 C5 single 1.092 0.020
MM5 C28 N4 single 1.469 0.020
MM5 N4 C3 single 1.469 0.020
MM5 C2 C3 single 1.524 0.020
MM5 H31 C3 single 1.092 0.020
MM5 C3 H32 single 1.092 0.020
MM5 H21 C2 single 1.092 0.020
MM5 H22 C2 single 1.092 0.020
MM5 H4 C4 single 1.083 0.020
MM5 C4 C7 double 1.390 0.020
MM5 C4 C16 single 1.390 0.020
MM5 H7 C7 single 1.083 0.020
MM5 C7 C11 single 1.390 0.020
MM5 C14 C11 double 1.390 0.020
MM5 C11 C28 single 1.511 0.020
MM5 H14 C14 single 1.083 0.020
MM5 C15 C14 single 1.390 0.020
MM5 H15 C15 single 1.083 0.020
MM5 C16 C15 double 1.390 0.020
MM5 C17 C16 single 1.511 0.020
MM5 H171 C17 single 1.092 0.020
MM5 H172 C17 single 1.092 0.020
MM5 N1 C17 single 1.469 0.020
MM5 N1 C18 single 1.469 0.020
MM5 N1 C27 single 1.469 0.020
MM5 NI2 N1 single 2.110 0.020
MM5 H181 C18 single 1.092 0.020
MM5 H182 C18 single 1.092 0.020
MM5 C18 C19 single 1.524 0.020
MM5 H191 C19 single 1.092 0.020
MM5 H192 C19 single 1.092 0.020
MM5 C19 N2 single 1.455 0.020
MM5 N2 C20 single 1.455 0.020
MM5 N2 NI2 single 2.020 0.020
MM5 H201 C20 single 1.092 0.020
MM5 H202 C20 single 1.092 0.020
MM5 C20 C21 single 1.524 0.020
MM5 H211 C21 single 1.092 0.020
MM5 H212 C21 single 1.092 0.020
MM5 C21 C22 single 1.524 0.020
MM5 H221 C22 single 1.092 0.020
MM5 H222 C22 single 1.092 0.020
MM5 C22 N3 single 1.455 0.020
MM5 N3 C23 single 1.455 0.020
MM5 N3 NI2 single 2.020 0.020
MM5 H231 C23 single 1.092 0.020
MM5 H232 C23 single 1.092 0.020
MM5 C23 C24 single 1.524 0.020
MM5 H241 C24 single 1.092 0.020
MM5 H242 C24 single 1.092 0.020
MM5 C24 N5 single 1.455 0.020
MM5 C25 N5 single 1.455 0.020
MM5 N5 NI2 single 2.020 0.020
MM5 H251 C25 single 1.092 0.020
MM5 H252 C25 single 1.092 0.020
MM5 C26 C25 single 1.524 0.020
MM5 H261 C26 single 1.092 0.020
MM5 H262 C26 single 1.092 0.020
MM5 C27 C26 single 1.524 0.020
MM5 H271 C27 single 1.092 0.020
MM5 H272 C27 single 1.092 0.020
MM5 H281 C28 single 1.092 0.020
MM5 H282 C28 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
MM5 H32 C3 H31 107.900 3.000
MM5 H32 C3 C2 109.470 3.000
MM5 H32 C3 N4 109.470 3.000
MM5 H31 C3 C2 109.470 3.000
MM5 H31 C3 N4 109.470 3.000
MM5 C2 C3 N4 109.470 3.000
MM5 C3 C2 H21 109.470 3.000
MM5 C3 C2 H22 109.470 3.000
MM5 C3 C2 C1 111.000 3.000
MM5 H21 C2 H22 107.900 3.000
MM5 H21 C2 C1 109.470 3.000
MM5 H22 C2 C1 109.470 3.000
MM5 C2 C1 H12 109.470 3.000
MM5 C2 C1 H11 109.470 3.000
MM5 C2 C1 N14 105.000 3.000
MM5 H12 C1 H11 107.900 3.000
MM5 H12 C1 N14 109.470 3.000
MM5 H11 C1 N14 109.470 3.000
MM5 C3 N4 NI1 109.500 3.000
MM5 C3 N4 C5 109.470 3.000
MM5 C3 N4 C28 109.470 3.000
MM5 NI1 N4 C5 109.500 3.000
MM5 NI1 N4 C28 109.500 3.000
MM5 C5 N4 C28 109.470 3.000
MM5 N4 NI1 N14 90.000 3.000
MM5 N4 NI1 N11 90.000 3.000
MM5 N4 NI1 N7 90.000 3.000
MM5 N11 NI1 N7 90.000 3.000
MM5 N14 NI1 N11 90.000 3.000
MM5 N14 NI1 N7 90.000 3.000
MM5 NI1 N14 C13 120.000 3.000
MM5 NI1 N14 C1 120.000 3.000
MM5 C13 N14 C1 120.000 3.000
MM5 N4 C5 H51 109.470 3.000
MM5 N4 C5 H52 109.470 3.000
MM5 N4 C5 C6 109.470 3.000
MM5 H51 C5 H52 107.900 3.000
MM5 H51 C5 C6 109.470 3.000
MM5 H52 C5 C6 109.470 3.000
MM5 C5 C6 H61 109.470 3.000
MM5 C5 C6 H62 109.470 3.000
MM5 C5 C6 N7 105.000 3.000
MM5 H61 C6 H62 107.900 3.000
MM5 H61 C6 N7 109.470 3.000
MM5 H62 C6 N7 109.470 3.000
MM5 C6 N7 C8 120.000 3.000
MM5 C6 N7 NI1 120.000 3.000
MM5 C8 N7 NI1 120.000 3.000
MM5 N7 C8 H81 109.470 3.000
MM5 N7 C8 H82 109.470 3.000
MM5 N7 C8 C9 105.000 3.000
MM5 H81 C8 H82 107.900 3.000
MM5 H81 C8 C9 109.470 3.000
MM5 H82 C8 C9 109.470 3.000
MM5 C8 C9 H91 109.470 3.000
MM5 C8 C9 H92 109.470 3.000
MM5 C8 C9 C10 111.000 3.000
MM5 H91 C9 H92 107.900 3.000
MM5 H91 C9 C10 109.470 3.000
MM5 H92 C9 C10 109.470 3.000
MM5 C9 C10 H101 109.470 3.000
MM5 C9 C10 H102 109.470 3.000
MM5 C9 C10 N11 105.000 3.000
MM5 H101 C10 H102 107.900 3.000
MM5 H101 C10 N11 109.470 3.000
MM5 H102 C10 N11 109.470 3.000
MM5 C10 N11 C12 120.000 3.000
MM5 C10 N11 NI1 120.000 3.000
MM5 C12 N11 NI1 120.000 3.000
MM5 N11 C12 H121 109.470 3.000
MM5 N11 C12 H122 109.470 3.000
MM5 N11 C12 C13 105.000 3.000
MM5 H121 C12 H122 107.900 3.000
MM5 H121 C12 C13 109.470 3.000
MM5 H122 C12 C13 109.470 3.000
MM5 C12 C13 H132 109.470 3.000
MM5 C12 C13 H131 109.470 3.000
MM5 C12 C13 N14 105.000 3.000
MM5 H132 C13 H131 107.900 3.000
MM5 H132 C13 N14 109.470 3.000
MM5 H131 C13 N14 109.470 3.000
MM5 N4 C28 H281 109.470 3.000
MM5 N4 C28 H282 109.470 3.000
MM5 N4 C28 C11 109.500 3.000
MM5 H281 C28 H282 107.900 3.000
MM5 H281 C28 C11 109.470 3.000
MM5 H282 C28 C11 109.470 3.000
MM5 C28 C11 C7 120.000 3.000
MM5 C28 C11 C14 120.000 3.000
MM5 C7 C11 C14 120.000 3.000
MM5 C11 C7 H7 120.000 3.000
MM5 C11 C7 C4 120.000 3.000
MM5 H7 C7 C4 120.000 3.000
MM5 C11 C14 H14 120.000 3.000
MM5 C11 C14 C15 120.000 3.000
MM5 H14 C14 C15 120.000 3.000
MM5 C14 C15 H15 120.000 3.000
MM5 C14 C15 C16 120.000 3.000
MM5 H15 C15 C16 120.000 3.000
MM5 C15 C16 C4 120.000 3.000
MM5 C15 C16 C17 120.000 3.000
MM5 C4 C16 C17 120.000 3.000
MM5 C16 C4 H4 120.000 3.000
MM5 C16 C4 C7 120.000 3.000
MM5 H4 C4 C7 120.000 3.000
MM5 C16 C17 H171 109.470 3.000
MM5 C16 C17 H172 109.470 3.000
MM5 C16 C17 N1 109.500 3.000
MM5 H171 C17 H172 107.900 3.000
MM5 H171 C17 N1 109.470 3.000
MM5 H172 C17 N1 109.470 3.000
MM5 C17 N1 NI2 109.500 3.000
MM5 C17 N1 C18 109.470 3.000
MM5 C17 N1 C27 109.470 3.000
MM5 C18 N1 C27 109.470 3.000
MM5 NI2 N1 C18 109.500 3.000
MM5 NI2 N1 C27 109.500 3.000
MM5 N1 NI2 N2 90.000 3.000
MM5 N1 NI2 N5 90.000 3.000
MM5 N1 NI2 N3 90.000 3.000
MM5 N2 NI2 N5 90.000 3.000
MM5 N2 NI2 N3 90.000 3.000
MM5 N5 NI2 N3 90.000 3.000
MM5 NI2 N2 C19 120.000 3.000
MM5 NI2 N2 C20 120.000 3.000
MM5 C19 N2 C20 120.000 3.000
MM5 N2 C19 H191 109.470 3.000
MM5 N2 C19 H192 109.470 3.000
MM5 N2 C19 C18 105.000 3.000
MM5 H191 C19 H192 107.900 3.000
MM5 H191 C19 C18 109.470 3.000
MM5 H192 C19 C18 109.470 3.000
MM5 C19 C18 H182 109.470 3.000
MM5 C19 C18 H181 109.470 3.000
MM5 C19 C18 N1 109.470 3.000
MM5 H182 C18 H181 107.900 3.000
MM5 H182 C18 N1 109.470 3.000
MM5 H181 C18 N1 109.470 3.000
MM5 NI2 N5 C25 120.000 3.000
MM5 NI2 N5 C24 120.000 3.000
MM5 C25 N5 C24 120.000 3.000
MM5 N5 C25 H251 109.470 3.000
MM5 N5 C25 H252 109.470 3.000
MM5 N5 C25 C26 105.000 3.000
MM5 H251 C25 H252 107.900 3.000
MM5 H251 C25 C26 109.470 3.000
MM5 H252 C25 C26 109.470 3.000
MM5 C25 C26 H261 109.470 3.000
MM5 C25 C26 H262 109.470 3.000
MM5 C25 C26 C27 111.000 3.000
MM5 H261 C26 H262 107.900 3.000
MM5 H261 C26 C27 109.470 3.000
MM5 H262 C26 C27 109.470 3.000
MM5 C26 C27 H272 109.470 3.000
MM5 C26 C27 H271 109.470 3.000
MM5 C26 C27 N1 109.470 3.000
MM5 H272 C27 H271 107.900 3.000
MM5 H272 C27 N1 109.470 3.000
MM5 H271 C27 N1 109.470 3.000
MM5 N5 C24 H241 109.470 3.000
MM5 N5 C24 H242 109.470 3.000
MM5 N5 C24 C23 105.000 3.000
MM5 H241 C24 H242 107.900 3.000
MM5 H241 C24 C23 109.470 3.000
MM5 H242 C24 C23 109.470 3.000
MM5 C24 C23 H232 109.470 3.000
MM5 C24 C23 H231 109.470 3.000
MM5 C24 C23 N3 105.000 3.000
MM5 H232 C23 H231 107.900 3.000
MM5 H232 C23 N3 109.470 3.000
MM5 H231 C23 N3 109.470 3.000
MM5 NI2 N3 C22 120.000 3.000
MM5 NI2 N3 C23 120.000 3.000
MM5 C22 N3 C23 120.000 3.000
MM5 N3 C22 H221 109.470 3.000
MM5 N3 C22 H222 109.470 3.000
MM5 N3 C22 C21 105.000 3.000
MM5 H221 C22 H222 107.900 3.000
MM5 H221 C22 C21 109.470 3.000
MM5 H222 C22 C21 109.470 3.000
MM5 C22 C21 H211 109.470 3.000
MM5 C22 C21 H212 109.470 3.000
MM5 C22 C21 C20 111.000 3.000
MM5 H211 C21 H212 107.900 3.000
MM5 H211 C21 C20 109.470 3.000
MM5 H212 C21 C20 109.470 3.000
MM5 C21 C20 H202 109.470 3.000
MM5 C21 C20 H201 109.470 3.000
MM5 C21 C20 N2 105.000 3.000
MM5 H202 C20 H201 107.900 3.000
MM5 H202 C20 N2 109.470 3.000
MM5 H201 C20 N2 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
MM5 var_1 H32 C3 C2 C1 0.000 20.000 3
MM5 var_2 C3 C2 C1 N14 0.000 20.000 3
MM5 var_3 H32 C3 N4 C28 0.000 20.000 1
MM5 var_4 C3 N4 NI1 N14 0.000 20.000 1
MM5 var_5 N4 NI1 N11 C10 0.000 20.000 1
MM5 var_6 N4 NI1 N7 C6 0.000 20.000 1
MM5 var_7 N4 NI1 N14 C13 0.000 20.000 1
MM5 var_8 NI1 N14 C1 C2 0.000 20.000 1
MM5 var_9 C3 N4 C5 C6 0.000 20.000 1
MM5 var_10 N4 C5 C6 N7 0.000 20.000 3
MM5 var_11 C5 C6 N7 C8 0.000 20.000 1
MM5 var_12 C6 N7 C8 C9 0.000 20.000 1
MM5 var_13 N7 C8 C9 C10 0.000 20.000 3
MM5 var_14 C8 C9 C10 N11 0.000 20.000 3
MM5 var_15 C9 C10 N11 C12 0.000 20.000 1
MM5 var_16 C10 N11 C12 C13 0.000 20.000 1
MM5 var_17 N11 C12 C13 N14 0.000 20.000 3
MM5 var_18 C12 C13 N14 NI1 0.000 20.000 1
MM5 var_19 C3 N4 C28 C11 0.000 20.000 1
MM5 var_20 N4 C28 C11 C14 0.000 20.000 2
MM5 CONST_1 C28 C11 C7 C4 0.000 0.000 0
MM5 CONST_2 C28 C11 C14 C15 0.000 0.000 0
MM5 CONST_3 C11 C14 C15 C16 0.000 0.000 0
MM5 CONST_4 C14 C15 C16 C17 0.000 0.000 0
MM5 CONST_5 C15 C16 C4 C7 0.000 0.000 0
MM5 CONST_6 C16 C4 C7 C11 0.000 0.000 0
MM5 var_21 C15 C16 C17 N1 0.000 20.000 2
MM5 var_22 C16 C17 N1 NI2 0.000 20.000 1
MM5 var_23 C17 N1 C18 C19 0.000 20.000 1
MM5 var_24 C17 N1 C27 C26 0.000 20.000 1
MM5 var_25 C17 N1 NI2 N3 0.000 20.000 1
MM5 var_26 N1 NI2 N2 C19 0.000 20.000 1
MM5 var_27 NI2 N2 C20 C21 0.000 20.000 1
MM5 var_28 NI2 N2 C19 C18 0.000 20.000 1
MM5 var_29 N2 C19 C18 N1 0.000 20.000 3
MM5 var_30 N1 NI2 N5 C24 0.000 20.000 1
MM5 var_31 NI2 N5 C25 C26 0.000 20.000 1
MM5 var_32 N5 C25 C26 C27 0.000 20.000 3
MM5 var_33 C25 C26 C27 N1 0.000 20.000 3
MM5 var_34 NI2 N5 C24 C23 0.000 20.000 1
MM5 var_35 N5 C24 C23 N3 0.000 20.000 3
MM5 var_36 N1 NI2 N3 C22 0.000 20.000 1
MM5 var_37 NI2 N3 C23 C24 0.000 20.000 1
MM5 var_38 NI2 N3 C22 C21 0.000 20.000 1
MM5 var_39 N3 C22 C21 C20 0.000 20.000 3
MM5 var_40 C22 C21 C20 N2 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
MM5 chir_01 N4 NI1 C5 C3 positiv
MM5 chir_02 N1 C17 C18 C27 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
MM5 plan-1 N14 0.020
MM5 plan-1 C13 0.020
MM5 plan-1 C1 0.020
MM5 plan-1 NI1 0.020
MM5 plan-2 N11 0.020
MM5 plan-2 NI1 0.020
MM5 plan-2 C12 0.020
MM5 plan-2 C10 0.020
MM5 plan-3 N7 0.020
MM5 plan-3 NI1 0.020
MM5 plan-3 C8 0.020
MM5 plan-3 C6 0.020
MM5 plan-4 C4 0.020
MM5 plan-4 C7 0.020
MM5 plan-4 C16 0.020
MM5 plan-4 H4 0.020
MM5 plan-4 C11 0.020
MM5 plan-4 C14 0.020
MM5 plan-4 C15 0.020
MM5 plan-4 H7 0.020
MM5 plan-4 C28 0.020
MM5 plan-4 H14 0.020
MM5 plan-4 H15 0.020
MM5 plan-4 C17 0.020
MM5 plan-5 N2 0.020
MM5 plan-5 C19 0.020
MM5 plan-5 C20 0.020
MM5 plan-5 NI2 0.020
MM5 plan-6 N3 0.020
MM5 plan-6 C22 0.020
MM5 plan-6 C23 0.020
MM5 plan-6 NI2 0.020
MM5 plan-7 N5 0.020
MM5 plan-7 C24 0.020
MM5 plan-7 C25 0.020
MM5 plan-7 NI2 0.020
# ------------------------------------------------------
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