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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
MM2 MM2 '"1,1'-[1,4-PHENYLENEBIS(METHYLENE)]B' non-polymer 92 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM2
#
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
MM2 H282 H H 0.000 0.000 0.000 0.000
MM2 C28 C CH2 0.000 0.000 0.000 0.000
MM2 H281 H H 0.000 0.000 0.000 0.000
MM2 N4 N NT 0.000 2.448 27.099 33.400
MM2 C3 C CH2 0.000 2.960 26.884 32.023
MM2 H31 H H 0.000 3.619 27.714 31.759
MM2 H32 H H 0.000 2.114 26.859 31.333
MM2 C2 C CH2 0.000 3.727 25.578 31.932
MM2 H22 H H 0.000 4.473 25.577 32.730
MM2 H21A H H 0.000 4.232 25.558 30.964
MM2 CU1 CU CU 0.000 1.328 25.659 34.282
MM2 N14 N NT1 0.000 2.403 24.156 33.471
MM2 H14 H H 0.000 3.258 24.051 34.041
MM2 C13 C CH2 0.000 1.609 22.925 33.645
MM2 H131 H H 0.000 2.246 22.045 33.535
MM2 H132 H H 0.000 0.805 22.885 32.907
MM2 C12 C CH2 0.000 1.019 22.951 35.033
MM2 H121 H H 0.000 1.813 22.929 35.783
MM2 H122 H H 0.000 0.358 22.095 35.180
MM2 N11 N NT1 0.000 0.244 24.204 35.169
MM2 H11 H H 0.000 -0.622 24.089 34.618
MM2 C10 C CH2 0.000 -0.158 24.420 36.580
MM2 H101 H H 0.000 0.738 24.519 37.197
MM2 H102 H H 0.000 -0.741 23.562 36.922
MM2 C9 C CH2 0.000 -0.995 25.681 36.695
MM2 H91 H H 0.000 -1.433 25.680 37.695
MM2 H92 H H 0.000 -1.790 25.602 35.951
MM2 C8 C CH2 0.000 -0.220 26.979 36.478
MM2 H81 H H 0.000 0.634 26.962 37.159
MM2 H82 H H 0.000 -0.885 27.801 36.751
MM2 N7 N NT1 0.000 0.259 27.169 35.085
MM2 HN7 H H 0.000 -0.581 27.286 34.495
MM2 C6 C CH2 0.000 1.077 28.397 34.913
MM2 H61 H H 0.000 1.848 28.425 35.686
MM2 H62 H H 0.000 0.433 29.273 35.011
MM2 C5 C CH2 0.000 1.730 28.399 33.546
MM2 H52 H H 0.000 2.443 29.222 33.462
MM2 H51 H H 0.000 0.977 28.490 32.761
MM2 C1 C CH2 0.000 2.833 24.349 32.067
MM2 H12 H H 0.000 1.945 24.473 31.444
MM2 H11A H H 0.000 3.381 23.461 31.745
MM2 C25 C CR6 0.000 0.000 0.000 0.000
MM2 C26 C CR16 0.000 0.000 0.000 0.000
MM2 H26 H H 0.000 NaN NaN NaN
MM2 C21 C CR16 0.000 0.000 0.000 0.000
MM2 H21 H H 0.000 NaN NaN NaN
MM2 C24 C CR16 0.000 0.000 0.000 0.000
MM2 H24 H H 0.000 NaN NaN NaN
MM2 C23 C CR16 0.000 0.000 0.000 0.000
MM2 H23 H H 0.000 NaN NaN NaN
MM2 C22 C CR6 0.000 0.000 0.000 0.000
MM2 C27 C CH2 0.000 0.000 0.000 0.000
MM2 H271 H H 0.000 0.000 0.000 0.000
MM2 H272 H H 0.000 0.000 0.000 0.000
MM2 N1 N NT 0.000 0.000 0.000 0.000
MM2 C11 C CH2 0.000 0.000 0.000 0.000
MM2 H111 H H 0.000 0.000 0.000 0.000
MM2 H112 H H 0.000 0.000 0.000 0.000
MM2 C7 C CH2 0.000 0.000 0.000 0.000
MM2 H72 H H 0.000 0.000 0.000 0.000
MM2 H71 H H 0.000 0.000 0.000 0.000
MM2 CU2 CU CU 0.000 0.000 0.000 0.000
MM2 N5 N NT1 0.000 0.000 0.000 0.000
MM2 HN5 H H 0.000 NaN NaN NaN
MM2 C4 C CH2 0.000 0.000 0.000 0.000
MM2 H42 H H 0.000 0.000 0.000 0.000
MM2 H41 H H 0.000 0.000 0.000 0.000
MM2 C20 C CH2 0.000 0.000 0.000 0.000
MM2 H201 H H 0.000 0.000 0.000 0.000
MM2 H202 H H 0.000 0.000 0.000 0.000
MM2 C19 C CH2 0.000 0.000 0.000 0.000
MM2 H191 H H 0.000 0.000 0.000 0.000
MM2 H192 H H 0.000 0.000 0.000 0.000
MM2 N3 N NT1 0.000 0.000 0.000 0.000
MM2 HN3 H H 0.000 NaN NaN NaN
MM2 C18 C CH2 0.000 0.000 0.000 0.000
MM2 H181 H H 0.000 0.000 0.000 0.000
MM2 H182 H H 0.000 0.000 0.000 0.000
MM2 C17 C CH2 0.000 0.000 0.000 0.000
MM2 H171 H H 0.000 0.000 0.000 0.000
MM2 H172 H H 0.000 0.000 0.000 0.000
MM2 C16 C CH2 0.000 0.000 0.000 0.000
MM2 H161 H H 0.000 0.000 0.000 0.000
MM2 H162 H H 0.000 0.000 0.000 0.000
MM2 N2 N NT1 0.000 0.000 0.000 0.000
MM2 HN2 H H 0.000 NaN NaN NaN
MM2 C15 C CH2 0.000 0.000 0.000 0.000
MM2 H151 H H 0.000 0.000 0.000 0.000
MM2 H152 H H 0.000 0.000 0.000 0.000
MM2 C14 C CH2 0.000 0.000 0.000 0.000
MM2 H142 H H 0.000 0.000 0.000 0.000
MM2 H141 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
MM2 H282 n/a C28 START
MM2 C28 H282 C25 .
MM2 H281 C28 . .
MM2 N4 C28 CU1 .
MM2 C3 N4 C2 .
MM2 H31 C3 . .
MM2 H32 C3 . .
MM2 C2 C3 H21A .
MM2 H22 C2 . .
MM2 H21A C2 . .
MM2 CU1 N4 N14 .
MM2 N14 CU1 C1 .
MM2 H14 N14 . .
MM2 C13 N14 C12 .
MM2 H131 C13 . .
MM2 H132 C13 . .
MM2 C12 C13 N11 .
MM2 H121 C12 . .
MM2 H122 C12 . .
MM2 N11 C12 C10 .
MM2 H11 N11 . .
MM2 C10 N11 C9 .
MM2 H101 C10 . .
MM2 H102 C10 . .
MM2 C9 C10 C8 .
MM2 H91 C9 . .
MM2 H92 C9 . .
MM2 C8 C9 N7 .
MM2 H81 C8 . .
MM2 H82 C8 . .
MM2 N7 C8 C6 .
MM2 HN7 N7 . .
MM2 C6 N7 C5 .
MM2 H61 C6 . .
MM2 H62 C6 . .
MM2 C5 C6 H51 .
MM2 H52 C5 . .
MM2 H51 C5 . .
MM2 C1 N14 H11A .
MM2 H12 C1 . .
MM2 H11A C1 . .
MM2 C25 C28 C24 .
MM2 C26 C25 C21 .
MM2 H26 C26 . .
MM2 C21 C26 H21 .
MM2 H21 C21 . .
MM2 C24 C25 C23 .
MM2 H24 C24 . .
MM2 C23 C24 C22 .
MM2 H23 C23 . .
MM2 C22 C23 C27 .
MM2 C27 C22 N1 .
MM2 H271 C27 . .
MM2 H272 C27 . .
MM2 N1 C27 CU2 .
MM2 C11 N1 C7 .
MM2 H111 C11 . .
MM2 H112 C11 . .
MM2 C7 C11 H71 .
MM2 H72 C7 . .
MM2 H71 C7 . .
MM2 CU2 N1 N5 .
MM2 N5 CU2 C20 .
MM2 HN5 N5 . .
MM2 C4 N5 H41 .
MM2 H42 C4 . .
MM2 H41 C4 . .
MM2 C20 N5 C19 .
MM2 H201 C20 . .
MM2 H202 C20 . .
MM2 C19 C20 N3 .
MM2 H191 C19 . .
MM2 H192 C19 . .
MM2 N3 C19 C18 .
MM2 HN3 N3 . .
MM2 C18 N3 C17 .
MM2 H181 C18 . .
MM2 H182 C18 . .
MM2 C17 C18 C16 .
MM2 H171 C17 . .
MM2 H172 C17 . .
MM2 C16 C17 N2 .
MM2 H161 C16 . .
MM2 H162 C16 . .
MM2 N2 C16 C15 .
MM2 HN2 N2 . .
MM2 C15 N2 C14 .
MM2 H151 C15 . .
MM2 H152 C15 . .
MM2 C14 C15 H141 .
MM2 H142 C14 . .
MM2 H141 C14 . END
MM2 CU1 N7 . ADD
MM2 CU1 N11 . ADD
MM2 C1 C2 . ADD
MM2 N4 C5 . ADD
MM2 CU2 N2 . ADD
MM2 CU2 N3 . ADD
MM2 C4 C7 . ADD
MM2 N1 C14 . ADD
MM2 C21 C22 . 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
MM2 CU1 N4 single 2.085 0.020
MM2 CU1 N7 single 2.085 0.020
MM2 CU1 N11 single 2.085 0.020
MM2 N14 CU1 single 2.085 0.020
MM2 C1 C2 single 1.524 0.020
MM2 C1 N14 single 1.472 0.020
MM2 H11A C1 single 1.092 0.020
MM2 H12 C1 single 1.092 0.020
MM2 C2 C3 single 1.524 0.020
MM2 H21A C2 single 1.092 0.020
MM2 H22 C2 single 1.092 0.020
MM2 C3 N4 single 1.469 0.020
MM2 H31 C3 single 1.092 0.020
MM2 H32 C3 single 1.092 0.020
MM2 N4 C5 single 1.469 0.020
MM2 N4 C28 single 1.469 0.020
MM2 C5 C6 single 1.524 0.020
MM2 H51 C5 single 1.092 0.020
MM2 H52 C5 single 1.092 0.020
MM2 C6 N7 single 1.472 0.020
MM2 H61 C6 single 1.092 0.020
MM2 H62 C6 single 1.092 0.020
MM2 N7 C8 single 1.472 0.020
MM2 HN7 N7 single 1.033 0.020
MM2 C8 C9 single 1.524 0.020
MM2 H81 C8 single 1.092 0.020
MM2 H82 C8 single 1.092 0.020
MM2 C9 C10 single 1.524 0.020
MM2 H91 C9 single 1.092 0.020
MM2 H92 C9 single 1.092 0.020
MM2 C10 N11 single 1.472 0.020
MM2 H101 C10 single 1.092 0.020
MM2 H102 C10 single 1.092 0.020
MM2 N11 C12 single 1.472 0.020
MM2 H11 N11 single 1.033 0.020
MM2 C12 C13 single 1.524 0.020
MM2 H121 C12 single 1.092 0.020
MM2 H122 C12 single 1.092 0.020
MM2 C13 N14 single 1.472 0.020
MM2 H131 C13 single 1.092 0.020
MM2 H132 C13 single 1.092 0.020
MM2 H14 N14 single 1.033 0.020
MM2 CU2 N1 single 2.085 0.020
MM2 CU2 N2 single 2.085 0.020
MM2 CU2 N3 single 2.085 0.020
MM2 N5 CU2 single 2.085 0.020
MM2 C4 C7 single 1.524 0.020
MM2 C4 N5 single 1.472 0.020
MM2 H41 C4 single 1.092 0.020
MM2 H42 C4 single 1.092 0.020
MM2 C7 C11 single 1.524 0.020
MM2 H71 C7 single 1.092 0.020
MM2 H72 C7 single 1.092 0.020
MM2 C11 N1 single 1.469 0.020
MM2 H111 C11 single 1.092 0.020
MM2 H112 C11 single 1.092 0.020
MM2 N1 C14 single 1.469 0.020
MM2 N1 C27 single 1.469 0.020
MM2 C14 C15 single 1.524 0.020
MM2 H141 C14 single 1.092 0.020
MM2 H142 C14 single 1.092 0.020
MM2 C15 N2 single 1.472 0.020
MM2 H151 C15 single 1.092 0.020
MM2 H152 C15 single 1.092 0.020
MM2 N2 C16 single 1.472 0.020
MM2 HN2 N2 single 1.033 0.020
MM2 C16 C17 single 1.524 0.020
MM2 H161 C16 single 1.092 0.020
MM2 H162 C16 single 1.092 0.020
MM2 C17 C18 single 1.524 0.020
MM2 H171 C17 single 1.092 0.020
MM2 H172 C17 single 1.092 0.020
MM2 C18 N3 single 1.472 0.020
MM2 H181 C18 single 1.092 0.020
MM2 H182 C18 single 1.092 0.020
MM2 N3 C19 single 1.472 0.020
MM2 HN3 N3 single 1.033 0.020
MM2 C19 C20 single 1.524 0.020
MM2 H191 C19 single 1.092 0.020
MM2 H192 C19 single 1.092 0.020
MM2 C20 N5 single 1.472 0.020
MM2 H201 C20 single 1.092 0.020
MM2 H202 C20 single 1.092 0.020
MM2 HN5 N5 single 1.033 0.020
MM2 C21 C22 single 1.390 0.020
MM2 C21 C26 double 1.390 0.020
MM2 H21 C21 single 1.083 0.020
MM2 C22 C23 double 1.390 0.020
MM2 C27 C22 single 1.511 0.020
MM2 C23 C24 single 1.390 0.020
MM2 H23 C23 single 1.083 0.020
MM2 C24 C25 double 1.390 0.020
MM2 H24 C24 single 1.083 0.020
MM2 C26 C25 single 1.390 0.020
MM2 C25 C28 single 1.511 0.020
MM2 H26 C26 single 1.083 0.020
MM2 H271 C27 single 1.092 0.020
MM2 H272 C27 single 1.092 0.020
MM2 H281 C28 single 1.092 0.020
MM2 C28 H282 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
MM2 H282 C28 H281 107.900 3.000
MM2 H282 C28 N4 109.470 3.000
MM2 H282 C28 C25 109.470 3.000
MM2 H281 C28 N4 109.470 3.000
MM2 H281 C28 C25 109.470 3.000
MM2 N4 C28 C25 109.500 3.000
MM2 C28 N4 C3 109.470 3.000
MM2 C28 N4 CU1 109.500 3.000
MM2 C28 N4 C5 109.470 3.000
MM2 C3 N4 CU1 109.500 3.000
MM2 C3 N4 C5 109.470 3.000
MM2 CU1 N4 C5 109.500 3.000
MM2 N4 C3 H31 109.470 3.000
MM2 N4 C3 H32 109.470 3.000
MM2 N4 C3 C2 109.470 3.000
MM2 H31 C3 H32 107.900 3.000
MM2 H31 C3 C2 109.470 3.000
MM2 H32 C3 C2 109.470 3.000
MM2 C3 C2 H22 109.470 3.000
MM2 C3 C2 H21A 109.470 3.000
MM2 C3 C2 C1 111.000 3.000
MM2 H22 C2 H21A 107.900 3.000
MM2 H22 C2 C1 109.470 3.000
MM2 H21A C2 C1 109.470 3.000
MM2 N4 CU1 N14 90.000 3.000
MM2 N4 CU1 N7 90.000 3.000
MM2 N4 CU1 N11 180.000 3.000
MM2 N7 CU1 N11 90.000 3.000
MM2 N14 CU1 N7 180.000 3.000
MM2 N14 CU1 N11 90.000 3.000
MM2 CU1 N14 H14 109.500 3.000
MM2 CU1 N14 C13 109.500 3.000
MM2 CU1 N14 C1 109.500 3.000
MM2 H14 N14 C13 109.500 3.000
MM2 H14 N14 C1 109.500 3.000
MM2 C13 N14 C1 109.500 3.000
MM2 N14 C13 H131 109.500 3.000
MM2 N14 C13 H132 109.500 3.000
MM2 N14 C13 C12 109.500 3.000
MM2 H131 C13 H132 107.900 3.000
MM2 H131 C13 C12 109.470 3.000
MM2 H132 C13 C12 109.470 3.000
MM2 C13 C12 H121 109.470 3.000
MM2 C13 C12 H122 109.470 3.000
MM2 C13 C12 N11 109.500 3.000
MM2 H121 C12 H122 107.900 3.000
MM2 H121 C12 N11 109.500 3.000
MM2 H122 C12 N11 109.500 3.000
MM2 C12 N11 H11 109.500 3.000
MM2 C12 N11 C10 109.500 3.000
MM2 C12 N11 CU1 109.500 3.000
MM2 H11 N11 C10 109.500 3.000
MM2 H11 N11 CU1 109.500 3.000
MM2 C10 N11 CU1 109.500 3.000
MM2 N11 C10 H101 109.500 3.000
MM2 N11 C10 H102 109.500 3.000
MM2 N11 C10 C9 109.500 3.000
MM2 H101 C10 H102 107.900 3.000
MM2 H101 C10 C9 109.470 3.000
MM2 H102 C10 C9 109.470 3.000
MM2 C10 C9 H91 109.470 3.000
MM2 C10 C9 H92 109.470 3.000
MM2 C10 C9 C8 111.000 3.000
MM2 H91 C9 H92 107.900 3.000
MM2 H91 C9 C8 109.470 3.000
MM2 H92 C9 C8 109.470 3.000
MM2 C9 C8 H81 109.470 3.000
MM2 C9 C8 H82 109.470 3.000
MM2 C9 C8 N7 109.500 3.000
MM2 H81 C8 H82 107.900 3.000
MM2 H81 C8 N7 109.500 3.000
MM2 H82 C8 N7 109.500 3.000
MM2 C8 N7 HN7 109.500 3.000
MM2 C8 N7 C6 109.500 3.000
MM2 C8 N7 CU1 109.500 3.000
MM2 HN7 N7 C6 109.500 3.000
MM2 HN7 N7 CU1 109.500 3.000
MM2 C6 N7 CU1 109.500 3.000
MM2 N7 C6 H61 109.500 3.000
MM2 N7 C6 H62 109.500 3.000
MM2 N7 C6 C5 109.500 3.000
MM2 H61 C6 H62 107.900 3.000
MM2 H61 C6 C5 109.470 3.000
MM2 H62 C6 C5 109.470 3.000
MM2 C6 C5 H52 109.470 3.000
MM2 C6 C5 H51 109.470 3.000
MM2 C6 C5 N4 109.470 3.000
MM2 H52 C5 H51 107.900 3.000
MM2 H52 C5 N4 109.470 3.000
MM2 H51 C5 N4 109.470 3.000
MM2 N14 C1 H12 109.500 3.000
MM2 N14 C1 H11A 109.500 3.000
MM2 N14 C1 C2 109.500 3.000
MM2 H12 C1 H11A 107.900 3.000
MM2 H12 C1 C2 109.470 3.000
MM2 H11A C1 C2 109.470 3.000
MM2 C28 C25 C26 120.000 3.000
MM2 C28 C25 C24 120.000 3.000
MM2 C26 C25 C24 120.000 3.000
MM2 C25 C26 H26 120.000 3.000
MM2 C25 C26 C21 120.000 3.000
MM2 H26 C26 C21 120.000 3.000
MM2 C26 C21 H21 120.000 3.000
MM2 C26 C21 C22 120.000 3.000
MM2 H21 C21 C22 120.000 3.000
MM2 C25 C24 H24 120.000 3.000
MM2 C25 C24 C23 120.000 3.000
MM2 H24 C24 C23 120.000 3.000
MM2 C24 C23 H23 120.000 3.000
MM2 C24 C23 C22 120.000 3.000
MM2 H23 C23 C22 120.000 3.000
MM2 C23 C22 C27 120.000 3.000
MM2 C23 C22 C21 120.000 3.000
MM2 C27 C22 C21 120.000 3.000
MM2 C22 C27 H271 109.470 3.000
MM2 C22 C27 H272 109.470 3.000
MM2 C22 C27 N1 109.500 3.000
MM2 H271 C27 H272 107.900 3.000
MM2 H271 C27 N1 109.470 3.000
MM2 H272 C27 N1 109.470 3.000
MM2 C27 N1 C11 109.470 3.000
MM2 C27 N1 CU2 109.500 3.000
MM2 C27 N1 C14 109.470 3.000
MM2 C11 N1 CU2 109.500 3.000
MM2 C11 N1 C14 109.470 3.000
MM2 CU2 N1 C14 109.500 3.000
MM2 N1 C11 H111 109.470 3.000
MM2 N1 C11 H112 109.470 3.000
MM2 N1 C11 C7 109.470 3.000
MM2 H111 C11 H112 107.900 3.000
MM2 H111 C11 C7 109.470 3.000
MM2 H112 C11 C7 109.470 3.000
MM2 C11 C7 H72 109.470 3.000
MM2 C11 C7 H71 109.470 3.000
MM2 C11 C7 C4 111.000 3.000
MM2 H72 C7 H71 107.900 3.000
MM2 H72 C7 C4 109.470 3.000
MM2 H71 C7 C4 109.470 3.000
MM2 N1 CU2 N5 90.000 3.000
MM2 N1 CU2 N2 90.000 3.000
MM2 N1 CU2 N3 90.000 3.000
MM2 N2 CU2 N3 90.000 3.000
MM2 N5 CU2 N2 90.000 3.000
MM2 N5 CU2 N3 90.000 3.000
MM2 CU2 N5 HN5 109.500 3.000
MM2 CU2 N5 C4 109.500 3.000
MM2 CU2 N5 C20 109.500 3.000
MM2 HN5 N5 C4 109.500 3.000
MM2 HN5 N5 C20 109.500 3.000
MM2 C4 N5 C20 109.500 3.000
MM2 N5 C4 H42 109.500 3.000
MM2 N5 C4 H41 109.500 3.000
MM2 N5 C4 C7 109.500 3.000
MM2 H42 C4 H41 107.900 3.000
MM2 H42 C4 C7 109.470 3.000
MM2 H41 C4 C7 109.470 3.000
MM2 N5 C20 H201 109.500 3.000
MM2 N5 C20 H202 109.500 3.000
MM2 N5 C20 C19 109.500 3.000
MM2 H201 C20 H202 107.900 3.000
MM2 H201 C20 C19 109.470 3.000
MM2 H202 C20 C19 109.470 3.000
MM2 C20 C19 H191 109.470 3.000
MM2 C20 C19 H192 109.470 3.000
MM2 C20 C19 N3 109.500 3.000
MM2 H191 C19 H192 107.900 3.000
MM2 H191 C19 N3 109.500 3.000
MM2 H192 C19 N3 109.500 3.000
MM2 C19 N3 HN3 109.500 3.000
MM2 C19 N3 C18 109.500 3.000
MM2 C19 N3 CU2 109.500 3.000
MM2 HN3 N3 C18 109.500 3.000
MM2 HN3 N3 CU2 109.500 3.000
MM2 C18 N3 CU2 109.500 3.000
MM2 N3 C18 H181 109.500 3.000
MM2 N3 C18 H182 109.500 3.000
MM2 N3 C18 C17 109.500 3.000
MM2 H181 C18 H182 107.900 3.000
MM2 H181 C18 C17 109.470 3.000
MM2 H182 C18 C17 109.470 3.000
MM2 C18 C17 H171 109.470 3.000
MM2 C18 C17 H172 109.470 3.000
MM2 C18 C17 C16 111.000 3.000
MM2 H171 C17 H172 107.900 3.000
MM2 H171 C17 C16 109.470 3.000
MM2 H172 C17 C16 109.470 3.000
MM2 C17 C16 H161 109.470 3.000
MM2 C17 C16 H162 109.470 3.000
MM2 C17 C16 N2 109.500 3.000
MM2 H161 C16 H162 107.900 3.000
MM2 H161 C16 N2 109.500 3.000
MM2 H162 C16 N2 109.500 3.000
MM2 C16 N2 HN2 109.500 3.000
MM2 C16 N2 C15 109.500 3.000
MM2 C16 N2 CU2 109.500 3.000
MM2 HN2 N2 C15 109.500 3.000
MM2 HN2 N2 CU2 109.500 3.000
MM2 C15 N2 CU2 109.500 3.000
MM2 N2 C15 H151 109.500 3.000
MM2 N2 C15 H152 109.500 3.000
MM2 N2 C15 C14 109.500 3.000
MM2 H151 C15 H152 107.900 3.000
MM2 H151 C15 C14 109.470 3.000
MM2 H152 C15 C14 109.470 3.000
MM2 C15 C14 H142 109.470 3.000
MM2 C15 C14 H141 109.470 3.000
MM2 C15 C14 N1 109.470 3.000
MM2 H142 C14 H141 107.900 3.000
MM2 H142 C14 N1 109.470 3.000
MM2 H141 C14 N1 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
MM2 var_1 H282 C28 N4 CU1 0.000 20.000 1
MM2 var_2 C28 N4 C5 C6 130.543 20.000 1
MM2 var_3 C28 N4 C3 C2 -60.853 20.000 1
MM2 var_4 N4 C3 C2 C1 69.134 20.000 3
MM2 var_5 C3 N4 CU1 N14 0.000 20.000 1
MM2 var_6 C6 N7 CU1 N4 0.000 20.000 1
MM2 var_7 C12 N11 CU1 N14 0.000 20.000 1
MM2 var_8 C1 N14 CU1 N4 0.000 20.000 1
MM2 var_9 CU1 N14 C13 C12 -41.943 20.000 1
MM2 var_10 N14 C13 C12 N11 56.063 20.000 3
MM2 var_11 C13 C12 N11 C10 -169.612 20.000 1
MM2 var_12 C12 N11 C10 C9 -177.914 20.000 1
MM2 var_13 N11 C10 C9 C8 -70.071 20.000 3
MM2 var_14 C10 C9 C8 N7 68.022 20.000 3
MM2 var_15 C9 C8 N7 C6 -176.649 20.000 1
MM2 var_16 C8 N7 C6 C5 169.993 20.000 1
MM2 var_17 N7 C6 C5 N4 -52.629 20.000 3
MM2 var_18 CU1 N14 C1 C2 60.762 20.000 1
MM2 var_19 N14 C1 C2 C3 -74.318 20.000 3
MM2 var_20 H282 C28 C25 C24 0.000 20.000 2
MM2 CONST_1 C28 C25 C26 C21 0.000 0.000 0
MM2 CONST_2 C25 C26 C21 C22 0.000 0.000 0
MM2 CONST_3 C26 C21 C22 C23 0.000 0.000 0
MM2 CONST_4 C28 C25 C24 C23 0.000 0.000 0
MM2 CONST_5 C25 C24 C23 C22 0.000 0.000 0
MM2 CONST_6 C24 C23 C22 C27 0.000 0.000 0
MM2 var_21 C23 C22 C27 N1 0.000 20.000 2
MM2 var_22 C22 C27 N1 CU2 0.000 20.000 1
MM2 var_23 C27 N1 C14 C15 0.000 20.000 1
MM2 var_24 C27 N1 C11 C7 0.000 20.000 1
MM2 var_25 N1 C11 C7 C4 0.000 20.000 3
MM2 var_26 C27 N1 CU2 N5 0.000 20.000 1
MM2 var_27 N1 CU2 N2 C16 0.000 20.000 1
MM2 var_28 N1 CU2 N3 C19 0.000 20.000 1
MM2 var_29 N1 CU2 N5 C20 0.000 20.000 1
MM2 var_30 CU2 N5 C4 C7 0.000 20.000 1
MM2 var_31 N5 C4 C7 C11 0.000 20.000 3
MM2 var_32 CU2 N5 C20 C19 0.000 20.000 1
MM2 var_33 N5 C20 C19 N3 0.000 20.000 3
MM2 var_34 C20 C19 N3 C18 0.000 20.000 1
MM2 var_35 C19 N3 C18 C17 0.000 20.000 1
MM2 var_36 N3 C18 C17 C16 0.000 20.000 3
MM2 var_37 C18 C17 C16 N2 0.000 20.000 3
MM2 var_38 C17 C16 N2 C15 0.000 20.000 1
MM2 var_39 C16 N2 C15 C14 0.000 20.000 1
MM2 var_40 N2 C15 C14 N1 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
MM2 chir_01 N4 CU1 C3 C5 negativ
MM2 chir_02 N7 CU1 C6 C8 positiv
MM2 chir_03 N11 CU1 C10 C12 positiv
MM2 chir_04 N14 CU1 C1 C13 positiv
MM2 chir_05 N1 CU2 C11 C14 positiv
MM2 chir_06 N2 CU2 C15 C16 positiv
MM2 chir_07 N3 CU2 C18 C19 positiv
MM2 chir_08 N5 CU2 C4 C20 positiv
MM2 chir_09 CU1 N4 N11 N14 cross2
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
MM2 plan-1 C21 0.020
MM2 plan-1 C22 0.020
MM2 plan-1 C26 0.020
MM2 plan-1 H21 0.020
MM2 plan-1 C23 0.020
MM2 plan-1 C24 0.020
MM2 plan-1 C25 0.020
MM2 plan-1 C27 0.020
MM2 plan-1 H23 0.020
MM2 plan-1 H24 0.020
MM2 plan-1 C28 0.020
MM2 plan-1 H26 0.020
# ------------------------------------------------------
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