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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
MDA MDA '2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOS' pyranose 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDA
#
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
MDA C1 C CH1 0.000 0.000 0.000 0.000
MDA H1 H H 0.000 0.005 -1.099 -0.022
MDA O1 O OH1 0.000 1.087 0.463 0.804
MDA HO1 H H 0.000 1.921 0.150 0.429
MDA O5 O O2 0.000 0.143 0.501 -1.326
MDA C5 C CH1 0.000 -0.852 -0.124 -2.134
MDA H5 H H 0.000 -0.791 -1.215 -2.011
MDA C6 C CH3 0.000 -0.615 0.236 -3.602
MDA H63 H H 0.000 -1.351 -0.230 -4.204
MDA H62 H H 0.000 -0.674 1.286 -3.723
MDA H61 H H 0.000 0.345 -0.100 -3.898
MDA C4 C CH1 0.000 -2.240 0.358 -1.709
MDA H4 H H 0.000 -2.296 1.451 -1.807
MDA C3 C CT 0.000 -2.480 -0.039 -0.249
MDA O3 O OH1 0.000 -2.545 -1.461 -0.138
MDA HO3 H H 0.000 -2.685 -1.705 0.787
MDA "C3'" C CH3 0.000 -3.795 0.575 0.240
MDA "H3'3" H H 0.000 -3.748 1.629 0.152
MDA "H3'2" H H 0.000 -4.597 0.208 -0.347
MDA "H3'1" H H 0.000 -3.952 0.313 1.255
MDA C2 C CH2 0.000 -1.320 0.491 0.600
MDA H22 H H 0.000 -1.416 0.122 1.623
MDA H21 H H 0.000 -1.336 1.582 0.604
MDA O4 O OH1 0.000 -3.232 -0.249 -2.539
MDA HO4 H H 0.000 -3.043 0.025 -3.447
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
MDA C1 n/a O5 START
MDA H1 C1 . .
MDA O1 C1 HO1 .
MDA HO1 O1 . .
MDA O5 C1 . END
MDA C5 O5 C4 .
MDA H5 C5 . .
MDA C6 C5 H61 .
MDA H63 C6 . .
MDA H62 C6 . .
MDA H61 C6 . .
MDA C4 C5 O4 .
MDA H4 C4 . .
MDA C3 C4 C2 .
MDA O3 C3 HO3 .
MDA HO3 O3 . .
MDA "C3'" C3 "H3'1" .
MDA "H3'3" "C3'" . .
MDA "H3'2" "C3'" . .
MDA "H3'1" "C3'" . .
MDA C2 C3 H21 .
MDA H22 C2 . .
MDA H21 C2 . .
MDA O4 C4 . .
MDA HO4 O4 . .
MDA 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
MDA C1 C2 single 1.524 0.020
MDA O1 C1 single 1.432 0.020
MDA O5 C1 single 1.426 0.020
MDA H1 C1 single 1.099 0.020
MDA C2 C3 single 1.524 0.020
MDA H21 C2 single 1.092 0.020
MDA H22 C2 single 1.092 0.020
MDA C3 C4 single 1.524 0.020
MDA "C3'" C3 single 1.524 0.020
MDA O3 C3 single 1.432 0.020
MDA C4 C5 single 1.524 0.020
MDA O4 C4 single 1.432 0.020
MDA H4 C4 single 1.099 0.020
MDA C6 C5 single 1.524 0.020
MDA C5 O5 single 1.426 0.020
MDA H5 C5 single 1.099 0.020
MDA H61 C6 single 1.059 0.020
MDA H62 C6 single 1.059 0.020
MDA H63 C6 single 1.059 0.020
MDA "H3'1" "C3'" single 1.059 0.020
MDA "H3'2" "C3'" single 1.059 0.020
MDA "H3'3" "C3'" single 1.059 0.020
MDA HO1 O1 single 0.967 0.020
MDA HO3 O3 single 0.967 0.020
MDA HO4 O4 single 0.967 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
MDA H1 C1 O1 109.470 3.000
MDA H1 C1 O5 109.470 3.000
MDA O1 C1 O5 109.470 3.000
MDA H1 C1 C2 108.340 3.000
MDA O1 C1 C2 109.470 3.000
MDA O5 C1 C2 109.470 3.000
MDA C1 O1 HO1 109.470 3.000
MDA C1 O5 C5 111.800 3.000
MDA O5 C5 H5 109.470 3.000
MDA O5 C5 C6 109.470 3.000
MDA O5 C5 C4 109.470 3.000
MDA H5 C5 C6 108.340 3.000
MDA H5 C5 C4 108.340 3.000
MDA C6 C5 C4 111.000 3.000
MDA C5 C6 H63 109.470 3.000
MDA C5 C6 H62 109.470 3.000
MDA C5 C6 H61 109.470 3.000
MDA H63 C6 H62 109.470 3.000
MDA H63 C6 H61 109.470 3.000
MDA H62 C6 H61 109.470 3.000
MDA C5 C4 H4 108.340 3.000
MDA C5 C4 C3 111.000 3.000
MDA C5 C4 O4 109.470 3.000
MDA H4 C4 C3 108.340 3.000
MDA H4 C4 O4 109.470 3.000
MDA C3 C4 O4 109.470 3.000
MDA C4 C3 O3 109.470 3.000
MDA C4 C3 "C3'" 111.000 3.000
MDA C4 C3 C2 111.000 3.000
MDA O3 C3 "C3'" 109.470 3.000
MDA O3 C3 C2 109.470 3.000
MDA "C3'" C3 C2 111.000 3.000
MDA C3 O3 HO3 109.470 3.000
MDA C3 "C3'" "H3'3" 109.470 3.000
MDA C3 "C3'" "H3'2" 109.470 3.000
MDA C3 "C3'" "H3'1" 109.470 3.000
MDA "H3'3" "C3'" "H3'2" 109.470 3.000
MDA "H3'3" "C3'" "H3'1" 109.470 3.000
MDA "H3'2" "C3'" "H3'1" 109.470 3.000
MDA C3 C2 H22 109.470 3.000
MDA C3 C2 H21 109.470 3.000
MDA C3 C2 C1 111.000 3.000
MDA H22 C2 H21 107.900 3.000
MDA H22 C2 C1 109.470 3.000
MDA H21 C2 C1 109.470 3.000
MDA C4 O4 HO4 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
MDA var_1 O5 C1 O1 HO1 -59.977 20.000 1
MDA var_2 C1 O5 C5 C4 60.000 20.000 1
MDA var_3 O5 C5 C6 H61 59.802 20.000 3
MDA var_4 O5 C5 C4 O4 180.000 20.000 3
MDA var_5 C5 C4 C3 C2 60.000 20.000 1
MDA var_6 C4 C3 O3 HO3 179.274 20.000 1
MDA var_7 C4 C3 "C3'" "H3'1" -179.103 20.000 1
MDA var_8 C4 C3 C2 C1 -60.000 20.000 1
MDA var_9 C3 C2 C1 O5 60.000 20.000 3
MDA var_1 C5 O5 C1 C2 0.000 20.000 1
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
MDA chir_01 C1 C2 O1 O5 positiv
MDA chir_02 C3 C2 C4 "C3'" positiv
MDA chir_03 C4 C3 C5 O4 negativ
MDA chir_04 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
