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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
MM1 MM1 '1,4,8,11-TETRAAZA-CYCLOTETRADECANE C' non-polymer 39 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MM1
#
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
MM1 H14 H H 0.000 NaN NaN NaN
MM1 N14 N NT1 0.000 ******** ******** ********
MM1 CU1 CU CU 0.000 ******** ******** ********
MM1 C1 C CH2 0.000 ******** ******** ********
MM1 H12 H H 0.000 ******** ******** ********
MM1 H11A H H 0.000 ******** ******** ********
MM1 C13 C CH2 0.000 ******** ******** ********
MM1 H131 H H 0.000 ******** ******** ********
MM1 H132 H H 0.000 ******** ******** ********
MM1 C12 C CH2 0.000 ******** ******** ********
MM1 H121 H H 0.000 ******** ******** ********
MM1 H122 H H 0.000 ******** ******** ********
MM1 N11 N NT1 0.000 ******** ******** ********
MM1 H11 H H 0.000 NaN NaN NaN
MM1 C10 C CH2 0.000 ******** ******** ********
MM1 H101 H H 0.000 ******** ******** ********
MM1 H102 H H 0.000 ******** ******** ********
MM1 C9 C CH2 0.000 ******** ******** ********
MM1 H91 H H 0.000 ******** ******** ********
MM1 H92 H H 0.000 ******** ******** ********
MM1 C8 C CH2 0.000 ******** ******** ********
MM1 H81 H H 0.000 ******** ******** ********
MM1 H82 H H 0.000 ******** ******** ********
MM1 N7 N NT1 0.000 ******** ******** ********
MM1 HN7 H H 0.000 NaN NaN NaN
MM1 C6 C CH2 0.000 ******** ******** ********
MM1 H61 H H 0.000 ******** ******** ********
MM1 H62 H H 0.000 ******** ******** ********
MM1 C5 C CH2 0.000 ******** ******** ********
MM1 H51 H H 0.000 ******** ******** ********
MM1 H52 H H 0.000 ******** ******** ********
MM1 N4 N NT1 0.000 ******** ******** ********
MM1 HN4 H H 0.000 NaN NaN NaN
MM1 C3 C CH2 0.000 ******** ******** ********
MM1 H31 H H 0.000 ******** ******** ********
MM1 H32 H H 0.000 ******** ******** ********
MM1 C2 C CH2 0.000 ******** ******** ********
MM1 H22 H H 0.000 ******** ******** ********
MM1 H21 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
MM1 H14 n/a N14 START
MM1 N14 H14 C13 .
MM1 CU1 N14 . .
MM1 C1 N14 H11A .
MM1 H12 C1 . .
MM1 H11A C1 . .
MM1 C13 N14 C12 .
MM1 H131 C13 . .
MM1 H132 C13 . .
MM1 C12 C13 N11 .
MM1 H121 C12 . .
MM1 H122 C12 . .
MM1 N11 C12 C10 .
MM1 H11 N11 . .
MM1 C10 N11 C9 .
MM1 H101 C10 . .
MM1 H102 C10 . .
MM1 C9 C10 C8 .
MM1 H91 C9 . .
MM1 H92 C9 . .
MM1 C8 C9 N7 .
MM1 H81 C8 . .
MM1 H82 C8 . .
MM1 N7 C8 C6 .
MM1 HN7 N7 . .
MM1 C6 N7 C5 .
MM1 H61 C6 . .
MM1 H62 C6 . .
MM1 C5 C6 N4 .
MM1 H51 C5 . .
MM1 H52 C5 . .
MM1 N4 C5 C3 .
MM1 HN4 N4 . .
MM1 C3 N4 C2 .
MM1 H31 C3 . .
MM1 H32 C3 . .
MM1 C2 C3 H21 .
MM1 H22 C2 . .
MM1 H21 C2 . END
MM1 CU1 N4 . ADD
MM1 CU1 N7 . ADD
MM1 CU1 N11 . ADD
MM1 C1 C2 . 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
MM1 CU1 N4 single 2.085 0.020
MM1 CU1 N7 single 2.085 0.020
MM1 CU1 N11 single 2.085 0.020
MM1 CU1 N14 single 2.085 0.020
MM1 C1 C2 single 1.524 0.020
MM1 C1 N14 single 1.472 0.020
MM1 H11A C1 single 1.092 0.020
MM1 H12 C1 single 1.092 0.020
MM1 C2 C3 single 1.524 0.020
MM1 H21 C2 single 1.092 0.020
MM1 H22 C2 single 1.092 0.020
MM1 C3 N4 single 1.472 0.020
MM1 H31 C3 single 1.092 0.020
MM1 H32 C3 single 1.092 0.020
MM1 N4 C5 single 1.472 0.020
MM1 HN4 N4 single 1.033 0.020
MM1 C5 C6 single 1.524 0.020
MM1 H51 C5 single 1.092 0.020
MM1 H52 C5 single 1.092 0.020
MM1 C6 N7 single 1.472 0.020
MM1 H61 C6 single 1.092 0.020
MM1 H62 C6 single 1.092 0.020
MM1 N7 C8 single 1.472 0.020
MM1 HN7 N7 single 1.033 0.020
MM1 C8 C9 single 1.524 0.020
MM1 H81 C8 single 1.092 0.020
MM1 H82 C8 single 1.092 0.020
MM1 C9 C10 single 1.524 0.020
MM1 H91 C9 single 1.092 0.020
MM1 H92 C9 single 1.092 0.020
MM1 C10 N11 single 1.472 0.020
MM1 H101 C10 single 1.092 0.020
MM1 H102 C10 single 1.092 0.020
MM1 N11 C12 single 1.472 0.020
MM1 H11 N11 single 1.033 0.020
MM1 C12 C13 single 1.524 0.020
MM1 H121 C12 single 1.092 0.020
MM1 H122 C12 single 1.092 0.020
MM1 C13 N14 single 1.472 0.020
MM1 H131 C13 single 1.092 0.020
MM1 H132 C13 single 1.092 0.020
MM1 N14 H14 single 1.033 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
MM1 H14 N14 CU1 109.500 3.000
MM1 H14 N14 C1 109.500 3.000
MM1 H14 N14 C13 109.500 3.000
MM1 CU1 N14 C1 109.500 3.000
MM1 CU1 N14 C13 109.500 3.000
MM1 C1 N14 C13 109.500 3.000
MM1 N14 CU1 N4 90.000 3.000
MM1 N14 CU1 N7 90.000 3.000
MM1 N14 CU1 N11 90.000 3.000
MM1 N4 CU1 N7 90.000 3.000
MM1 N4 CU1 N11 90.000 3.000
MM1 N7 CU1 N11 90.000 3.000
MM1 N14 C1 H12 109.500 3.000
MM1 N14 C1 H11A 109.500 3.000
MM1 N14 C1 C2 109.500 3.000
MM1 H12 C1 H11A 107.900 3.000
MM1 H12 C1 C2 109.470 3.000
MM1 H11A C1 C2 109.470 3.000
MM1 N14 C13 H131 109.500 3.000
MM1 N14 C13 H132 109.500 3.000
MM1 N14 C13 C12 109.500 3.000
MM1 H131 C13 H132 107.900 3.000
MM1 H131 C13 C12 109.470 3.000
MM1 H132 C13 C12 109.470 3.000
MM1 C13 C12 H121 109.470 3.000
MM1 C13 C12 H122 109.470 3.000
MM1 C13 C12 N11 109.500 3.000
MM1 H121 C12 H122 107.900 3.000
MM1 H121 C12 N11 109.500 3.000
MM1 H122 C12 N11 109.500 3.000
MM1 C12 N11 H11 109.500 3.000
MM1 C12 N11 C10 109.500 3.000
MM1 C12 N11 CU1 109.500 3.000
MM1 H11 N11 C10 109.500 3.000
MM1 H11 N11 CU1 109.500 3.000
MM1 C10 N11 CU1 109.500 3.000
MM1 N11 C10 H101 109.500 3.000
MM1 N11 C10 H102 109.500 3.000
MM1 N11 C10 C9 109.500 3.000
MM1 H101 C10 H102 107.900 3.000
MM1 H101 C10 C9 109.470 3.000
MM1 H102 C10 C9 109.470 3.000
MM1 C10 C9 H91 109.470 3.000
MM1 C10 C9 H92 109.470 3.000
MM1 C10 C9 C8 111.000 3.000
MM1 H91 C9 H92 107.900 3.000
MM1 H91 C9 C8 109.470 3.000
MM1 H92 C9 C8 109.470 3.000
MM1 C9 C8 H81 109.470 3.000
MM1 C9 C8 H82 109.470 3.000
MM1 C9 C8 N7 109.500 3.000
MM1 H81 C8 H82 107.900 3.000
MM1 H81 C8 N7 109.500 3.000
MM1 H82 C8 N7 109.500 3.000
MM1 C8 N7 HN7 109.500 3.000
MM1 C8 N7 C6 109.500 3.000
MM1 C8 N7 CU1 109.500 3.000
MM1 HN7 N7 C6 109.500 3.000
MM1 HN7 N7 CU1 109.500 3.000
MM1 C6 N7 CU1 109.500 3.000
MM1 N7 C6 H61 109.500 3.000
MM1 N7 C6 H62 109.500 3.000
MM1 N7 C6 C5 109.500 3.000
MM1 H61 C6 H62 107.900 3.000
MM1 H61 C6 C5 109.470 3.000
MM1 H62 C6 C5 109.470 3.000
MM1 C6 C5 H51 109.470 3.000
MM1 C6 C5 H52 109.470 3.000
MM1 C6 C5 N4 109.500 3.000
MM1 H51 C5 H52 107.900 3.000
MM1 H51 C5 N4 109.500 3.000
MM1 H52 C5 N4 109.500 3.000
MM1 C5 N4 HN4 109.500 3.000
MM1 C5 N4 C3 109.500 3.000
MM1 C5 N4 CU1 109.500 3.000
MM1 HN4 N4 C3 109.500 3.000
MM1 HN4 N4 CU1 109.500 3.000
MM1 C3 N4 CU1 109.500 3.000
MM1 N4 C3 H31 109.500 3.000
MM1 N4 C3 H32 109.500 3.000
MM1 N4 C3 C2 109.500 3.000
MM1 H31 C3 H32 107.900 3.000
MM1 H31 C3 C2 109.470 3.000
MM1 H32 C3 C2 109.470 3.000
MM1 C3 C2 H22 109.470 3.000
MM1 C3 C2 H21 109.470 3.000
MM1 C3 C2 C1 111.000 3.000
MM1 H22 C2 H21 107.900 3.000
MM1 H22 C2 C1 109.470 3.000
MM1 H21 C2 C1 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
MM1 var_1 H14 N14 CU1 N4 0.000 20.000 1
MM1 var_2 N14 CU1 N4 C5 0.000 20.000 1
MM1 var_3 N14 CU1 N7 C8 0.000 20.000 1
MM1 var_4 N14 CU1 N11 C12 0.000 20.000 1
MM1 var_5 H14 N14 C1 C2 0.000 20.000 1
MM1 var_6 N14 C1 C2 C3 0.000 20.000 3
MM1 var_7 H14 N14 C13 C12 0.000 20.000 1
MM1 var_8 N14 C13 C12 N11 0.000 20.000 3
MM1 var_9 C13 C12 N11 C10 0.000 20.000 1
MM1 var_10 C12 N11 C10 C9 0.000 20.000 1
MM1 var_11 N11 C10 C9 C8 0.000 20.000 3
MM1 var_12 C10 C9 C8 N7 0.000 20.000 3
MM1 var_13 C9 C8 N7 C6 0.000 20.000 1
MM1 var_14 C8 N7 C6 C5 0.000 20.000 1
MM1 var_15 N7 C6 C5 N4 0.000 20.000 3
MM1 var_16 C6 C5 N4 C3 0.000 20.000 1
MM1 var_17 C5 N4 C3 C2 0.000 20.000 1
MM1 var_18 N4 C3 C2 C1 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
MM1 chir_01 N4 CU1 C3 C5 positiv
MM1 chir_02 N7 CU1 C6 C8 positiv
MM1 chir_03 N11 CU1 C10 C12 positiv
MM1 chir_04 N14 CU1 C1 C13 positiv
# ------------------------------------------------------
|
