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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
MAF MAF '2-DEOXY-2-FLUORO-ALPHA-D-MANNOSE ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAF
#
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
MAF F2 F F 0.000 0.000 0.000 0.000
MAF C2 C CH1 0.000 -1.056 -0.918 -0.040
MAF H2 H H 0.000 -0.749 -1.808 -0.606
MAF C3 C CH1 0.000 -1.438 -1.324 1.386
MAF H3 H H 0.000 -2.193 -2.122 1.353
MAF O3 O OH1 0.000 -0.277 -1.791 2.079
MAF HA H H 0.000 0.090 -2.554 1.614
MAF C4 C CH1 0.000 -2.014 -0.101 2.108
MAF H4 H H 0.000 -1.227 0.656 2.233
MAF O4 O OH1 0.000 -2.510 -0.491 3.389
MAF HB H H 0.000 -1.789 -0.864 3.913
MAF C5 C CH1 0.000 -3.153 0.480 1.270
MAF H5 H H 0.000 -3.927 -0.286 1.125
MAF C6 C CH2 0.000 -3.759 1.681 1.998
MAF H6C1 H H 0.000 -2.990 2.443 2.144
MAF H6C2 H H 0.000 -4.141 1.361 2.970
MAF O6 O OH1 0.000 -4.827 2.223 1.219
MAF H6 H H 0.000 -5.208 2.983 1.680
MAF O5 O O2 0.000 -2.656 0.896 0.000
MAF C1 C CH1 0.000 -2.268 -0.273 -0.716
MAF H1 H H 0.000 -2.008 0.000 -1.748
MAF O1L O OH1 0.000 -3.353 -1.204 -0.729
MAF H1L H H 0.000 -4.118 -0.800 -1.160
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
MAF F2 n/a C2 START
MAF C2 F2 C3 .
MAF H2 C2 . .
MAF C3 C2 C4 .
MAF H3 C3 . .
MAF O3 C3 HA .
MAF HA O3 . .
MAF C4 C3 C5 .
MAF H4 C4 . .
MAF O4 C4 HB .
MAF HB O4 . .
MAF C5 C4 O5 .
MAF H5 C5 . .
MAF C6 C5 O6 .
MAF H6C1 C6 . .
MAF H6C2 C6 . .
MAF O6 C6 H6 .
MAF H6 O6 . .
MAF O5 C5 C1 .
MAF C1 O5 O1L .
MAF H1 C1 . .
MAF O1L C1 H1L .
MAF H1L O1L . END
MAF 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
MAF C1 C2 single 1.524 0.020
MAF C1 O5 single 1.426 0.020
MAF O1L C1 single 1.432 0.020
MAF H1 C1 single 1.099 0.020
MAF C2 F2 single 1.370 0.020
MAF C3 C2 single 1.524 0.020
MAF H2 C2 single 1.099 0.020
MAF O3 C3 single 1.432 0.020
MAF C4 C3 single 1.524 0.020
MAF H3 C3 single 1.099 0.020
MAF HA O3 single 0.967 0.020
MAF O4 C4 single 1.432 0.020
MAF C5 C4 single 1.524 0.020
MAF H4 C4 single 1.099 0.020
MAF HB O4 single 0.967 0.020
MAF O5 C5 single 1.426 0.020
MAF C6 C5 single 1.524 0.020
MAF H5 C5 single 1.099 0.020
MAF O6 C6 single 1.432 0.020
MAF H6C1 C6 single 1.092 0.020
MAF H6C2 C6 single 1.092 0.020
MAF H6 O6 single 0.967 0.020
MAF H1L O1L 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
MAF F2 C2 H2 109.500 3.000
MAF F2 C2 C3 109.500 3.000
MAF F2 C2 C1 109.500 3.000
MAF H2 C2 C3 108.340 3.000
MAF H2 C2 C1 108.340 3.000
MAF C3 C2 C1 111.000 3.000
MAF C2 C3 H3 108.340 3.000
MAF C2 C3 O3 109.470 3.000
MAF C2 C3 C4 111.000 3.000
MAF H3 C3 O3 109.470 3.000
MAF H3 C3 C4 108.340 3.000
MAF O3 C3 C4 109.470 3.000
MAF C3 O3 HA 109.470 3.000
MAF C3 C4 H4 108.340 3.000
MAF C3 C4 O4 109.470 3.000
MAF C3 C4 C5 111.000 3.000
MAF H4 C4 O4 109.470 3.000
MAF H4 C4 C5 108.340 3.000
MAF O4 C4 C5 109.470 3.000
MAF C4 O4 HB 109.470 3.000
MAF C4 C5 H5 108.340 3.000
MAF C4 C5 C6 111.000 3.000
MAF C4 C5 O5 109.470 3.000
MAF H5 C5 C6 108.340 3.000
MAF H5 C5 O5 109.470 3.000
MAF C6 C5 O5 109.470 3.000
MAF C5 C6 H6C1 109.470 3.000
MAF C5 C6 H6C2 109.470 3.000
MAF C5 C6 O6 109.470 3.000
MAF H6C1 C6 H6C2 107.900 3.000
MAF H6C1 C6 O6 109.470 3.000
MAF H6C2 C6 O6 109.470 3.000
MAF C6 O6 H6 109.470 3.000
MAF C5 O5 C1 111.800 3.000
MAF O5 C1 H1 109.470 3.000
MAF O5 C1 O1L 109.470 3.000
MAF O5 C1 C2 109.470 3.000
MAF H1 C1 O1L 109.470 3.000
MAF H1 C1 C2 108.340 3.000
MAF O1L C1 C2 109.470 3.000
MAF C1 O1L H1L 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
MAF var_1 F2 C2 C3 C4 60.000 20.000 3
MAF var_2 C2 C3 O3 HA -59.910 20.000 1
MAF var_3 C2 C3 C4 C5 60.000 20.000 3
MAF var_4 C3 C4 O4 HB 59.990 20.000 1
MAF var_5 C3 C4 C5 O5 -60.000 20.000 3
MAF var_6 C4 C5 C6 O6 -179.814 20.000 3
MAF var_7 C5 C6 O6 H6 -179.894 20.000 1
MAF var_8 C4 C5 O5 C1 60.000 20.000 1
MAF var_9 C5 O5 C1 O1L 60.000 20.000 1
MAF var_10 O5 C1 C2 F2 -60.000 20.000 3
MAF var_11 O5 C1 O1L H1L 60.011 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
MAF chir_01 C1 C2 O5 O1L positiv
MAF chir_02 C2 C1 F2 C3 negativ
MAF chir_03 C3 C2 O3 C4 negativ
MAF chir_04 C4 C3 O4 C5 positiv
MAF chir_05 C5 C4 O5 C6 positiv
# ------------------------------------------------------
|
