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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
MA2 MA2 '4-S-methyl-4-thio-alpha-D-glucopyran' pyranose 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA2
#
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
MA2 C1 C CH1 0.000 0.000 0.000 0.000
MA2 H1 H H 0.000 0.938 0.257 -0.511
MA2 O1 O OH1 0.000 -0.154 -1.421 0.024
MA2 HO1 H H 0.000 -0.176 -1.758 -0.882
MA2 O5 O O2 0.000 -1.096 0.583 -0.699
MA2 C5 C CH1 0.000 -2.297 0.081 -0.115
MA2 H5 H H 0.000 -2.260 -1.017 -0.090
MA2 C6 C CH2 0.000 -3.495 0.530 -0.954
MA2 H61 H H 0.000 -3.534 1.621 -0.976
MA2 H62 H H 0.000 -4.415 0.143 -0.510
MA2 O6 O OH1 0.000 -3.360 0.030 -2.286
MA2 HO6 H H 0.000 -4.133 0.336 -2.779
MA2 C4 C CH1 0.000 -2.444 0.617 1.309
MA2 H4 H H 0.000 -2.460 1.716 1.289
MA2 S4 S S2 0.000 -3.989 0.001 2.034
MA2 C7 C CH3 0.000 -3.721 -1.785 1.872
MA2 H73 H H 0.000 -3.610 -2.044 0.848
MA2 H72 H H 0.000 -2.843 -2.069 2.398
MA2 H71 H H 0.000 -4.550 -2.315 2.274
MA2 C3 C CH1 0.000 -1.256 0.137 2.151
MA2 H3 H H 0.000 -1.301 -0.955 2.261
MA2 O3 O OH1 0.000 -1.296 0.750 3.441
MA2 HO3 H H 0.000 -0.538 0.452 3.962
MA2 C2 C CH1 0.000 0.041 0.528 1.435
MA2 H2 H H 0.000 0.136 1.623 1.420
MA2 O2 O OH1 0.000 1.158 -0.038 2.123
MA2 HO2 H H 0.000 1.974 0.205 1.665
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
MA2 C1 n/a O5 START
MA2 H1 C1 . .
MA2 O1 C1 HO1 .
MA2 HO1 O1 . .
MA2 O5 C1 . END
MA2 C5 O5 C4 .
MA2 H5 C5 . .
MA2 C6 C5 O6 .
MA2 H61 C6 . .
MA2 H62 C6 . .
MA2 O6 C6 . .
MA2 HO6 O6 . .
MA2 C4 C5 C3 .
MA2 H4 C4 . .
MA2 S4 C4 C7 .
MA2 C7 S4 H71 .
MA2 H73 C7 . .
MA2 H72 C7 . .
MA2 H71 C7 . .
MA2 C3 C4 C2 .
MA2 H3 C3 . .
MA2 O3 C3 HO3 .
MA2 HO3 O3 . .
MA2 C2 C3 O2 .
MA2 H2 C2 . .
MA2 O2 C2 HO2 .
MA2 HO2 O2 . .
MA2 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
MA2 C1 C2 single 1.524 0.020
MA2 O1 C1 single 1.432 0.020
MA2 O5 C1 single 1.426 0.020
MA2 H1 C1 single 1.099 0.020
MA2 C2 C3 single 1.524 0.020
MA2 O2 C2 single 1.432 0.020
MA2 H2 C2 single 1.099 0.020
MA2 C3 C4 single 1.524 0.020
MA2 O3 C3 single 1.432 0.020
MA2 H3 C3 single 1.099 0.020
MA2 C4 C5 single 1.524 0.020
MA2 S4 C4 single 1.765 0.020
MA2 H4 C4 single 1.099 0.020
MA2 C6 C5 single 1.524 0.020
MA2 C5 O5 single 1.426 0.020
MA2 H5 C5 single 1.099 0.020
MA2 O6 C6 single 1.432 0.020
MA2 H61 C6 single 1.092 0.020
MA2 H62 C6 single 1.092 0.020
MA2 C7 S4 single 1.762 0.020
MA2 H71 C7 single 1.059 0.020
MA2 H72 C7 single 1.059 0.020
MA2 H73 C7 single 1.059 0.020
MA2 HO1 O1 single 0.967 0.020
MA2 HO2 O2 single 0.967 0.020
MA2 HO3 O3 single 0.967 0.020
MA2 HO6 O6 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
MA2 H1 C1 O1 109.470 3.000
MA2 H1 C1 O5 109.470 3.000
MA2 O1 C1 O5 109.470 3.000
MA2 H1 C1 C2 108.340 3.000
MA2 O1 C1 C2 109.470 3.000
MA2 O5 C1 C2 109.470 3.000
MA2 C1 O1 HO1 109.470 3.000
MA2 C1 O5 C5 111.800 3.000
MA2 O5 C5 H5 109.470 3.000
MA2 O5 C5 C6 109.470 3.000
MA2 O5 C5 C4 109.470 3.000
MA2 H5 C5 C6 108.340 3.000
MA2 H5 C5 C4 108.340 3.000
MA2 C6 C5 C4 111.000 3.000
MA2 C5 C6 H61 109.470 3.000
MA2 C5 C6 H62 109.470 3.000
MA2 C5 C6 O6 109.470 3.000
MA2 H61 C6 H62 107.900 3.000
MA2 H61 C6 O6 109.470 3.000
MA2 H62 C6 O6 109.470 3.000
MA2 C6 O6 HO6 109.470 3.000
MA2 C5 C4 H4 108.340 3.000
MA2 C5 C4 S4 109.500 3.000
MA2 C5 C4 C3 111.000 3.000
MA2 H4 C4 S4 109.500 3.000
MA2 H4 C4 C3 108.340 3.000
MA2 S4 C4 C3 109.500 3.000
MA2 C4 S4 C7 99.955 3.000
MA2 S4 C7 H73 109.500 3.000
MA2 S4 C7 H72 109.500 3.000
MA2 S4 C7 H71 109.500 3.000
MA2 H73 C7 H72 109.470 3.000
MA2 H73 C7 H71 109.470 3.000
MA2 H72 C7 H71 109.470 3.000
MA2 C4 C3 H3 108.340 3.000
MA2 C4 C3 O3 109.470 3.000
MA2 C4 C3 C2 111.000 3.000
MA2 H3 C3 O3 109.470 3.000
MA2 H3 C3 C2 108.340 3.000
MA2 O3 C3 C2 109.470 3.000
MA2 C3 O3 HO3 109.470 3.000
MA2 C3 C2 H2 108.340 3.000
MA2 C3 C2 O2 109.470 3.000
MA2 C3 C2 C1 111.000 3.000
MA2 H2 C2 O2 109.470 3.000
MA2 H2 C2 C1 108.340 3.000
MA2 O2 C2 C1 109.470 3.000
MA2 C2 O2 HO2 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
MA2 var_1 O5 C1 O1 HO1 60.010 20.000 1
MA2 var_2 C1 O5 C5 C4 60.000 20.000 1
MA2 var_3 O5 C5 C6 O6 59.707 20.000 3
MA2 var_4 O5 C5 C4 C3 -60.000 20.000 3
MA2 var_5 C5 C4 S4 C7 57.362 20.000 1
MA2 var_6 C4 S4 C7 H71 179.115 20.000 1
MA2 var_7 C5 C4 C3 C2 60.000 20.000 3
MA2 var_8 C4 C3 O3 HO3 -179.290 20.000 1
MA2 var_9 C4 C3 C2 O2 180.000 20.000 3
MA2 var_10 C3 C2 C1 O5 60.000 20.000 3
MA2 var_11 C3 C2 O2 HO2 179.599 20.000 1
MA2 var_1 C5 O5 C1 C2 -60.000 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
MA2 chir_01 C1 C2 O1 O5 negativ
MA2 chir_02 C2 C1 C3 O2 negativ
MA2 chir_03 C3 C2 C4 O3 positiv
MA2 chir_04 C4 C3 C5 S4 negativ
MA2 chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
