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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
GFP GFP '2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-P' pyranose 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GFP
#
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
GFP C1 C CH1 0.000 0.000 0.000 0.000
GFP H1 H H 0.000 1.072 0.081 0.227
GFP O1 O O2 0.000 -0.189 0.028 -1.416
GFP P P P 0.000 1.007 0.915 -2.028
GFP O1P O OP -0.666 1.020 2.272 -1.359
GFP O2P O OP -0.666 2.328 0.219 -1.782
GFP O3P O OP -0.666 0.797 1.088 -3.516
GFP O5 O O2 0.000 -0.695 1.095 0.593
GFP C5 C CH1 0.000 -2.043 1.054 0.128
GFP H5 H H 0.000 -2.050 1.004 -0.970
GFP C6 C CH2 0.000 -2.776 2.317 0.584
GFP H61 H H 0.000 -2.694 2.413 1.669
GFP H62 H H 0.000 -3.830 2.246 0.305
GFP O6 O OH1 0.000 -2.192 3.460 -0.043
GFP HO6 H H 0.000 -2.656 4.258 0.245
GFP C4 C CH1 0.000 -2.748 -0.178 0.698
GFP H4 H H 0.000 -2.721 -0.142 1.796
GFP O4 O OH1 0.000 -4.106 -0.200 0.253
GFP HO4 H H 0.000 -4.548 -0.983 0.608
GFP C3 C CH1 0.000 -2.027 -1.438 0.207
GFP H3 H H 0.000 -2.142 -1.529 -0.882
GFP O3 O OH1 0.000 -2.579 -2.590 0.846
GFP HO3 H H 0.000 -2.113 -3.381 0.543
GFP C2 C CH1 0.000 -0.540 -1.319 0.558
GFP H2 H H 0.000 -0.417 -1.333 1.650
GFP F2 F F 0.000 0.164 -2.389 -0.006
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
GFP C1 n/a O5 START
GFP H1 C1 . .
GFP O1 C1 P .
GFP P O1 O3P .
GFP O1P P . .
GFP O2P P . .
GFP O3P P . .
GFP O5 C1 . END
GFP C5 O5 C4 .
GFP H5 C5 . .
GFP C6 C5 O6 .
GFP H61 C6 . .
GFP H62 C6 . .
GFP O6 C6 HO6 .
GFP HO6 O6 . .
GFP C4 C5 C3 .
GFP H4 C4 . .
GFP O4 C4 HO4 .
GFP HO4 O4 . .
GFP C3 C4 C2 .
GFP H3 C3 . .
GFP O3 C3 HO3 .
GFP HO3 O3 . .
GFP C2 C3 F2 .
GFP H2 C2 . .
GFP F2 C2 . .
GFP 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
GFP C1 C2 single 1.524 0.020
GFP O1 C1 single 1.426 0.020
GFP O5 C1 single 1.426 0.020
GFP H1 C1 single 1.099 0.020
GFP C2 C3 single 1.524 0.020
GFP F2 C2 single 1.370 0.020
GFP H2 C2 single 1.099 0.020
GFP C3 C4 single 1.524 0.020
GFP O3 C3 single 1.432 0.020
GFP H3 C3 single 1.099 0.020
GFP C4 C5 single 1.524 0.020
GFP O4 C4 single 1.432 0.020
GFP H4 C4 single 1.099 0.020
GFP C6 C5 single 1.524 0.020
GFP C5 O5 single 1.426 0.020
GFP H5 C5 single 1.099 0.020
GFP O6 C6 single 1.432 0.020
GFP H61 C6 single 1.092 0.020
GFP H62 C6 single 1.092 0.020
GFP P O1 single 1.610 0.020
GFP HO3 O3 single 0.967 0.020
GFP HO4 O4 single 0.967 0.020
GFP HO6 O6 single 0.967 0.020
GFP O1P P deloc 1.510 0.020
GFP O2P P deloc 1.510 0.020
GFP O3P P deloc 1.510 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
GFP H1 C1 O1 109.470 3.000
GFP H1 C1 O5 109.470 3.000
GFP O1 C1 O5 109.470 3.000
GFP H1 C1 C2 108.340 3.000
GFP O1 C1 C2 109.470 3.000
GFP O5 C1 C2 109.470 3.000
GFP C1 O1 P 120.500 3.000
GFP O1 P O1P 108.200 3.000
GFP O1 P O2P 108.200 3.000
GFP O1 P O3P 108.200 3.000
GFP O1P P O2P 119.900 3.000
GFP O1P P O3P 119.900 3.000
GFP O2P P O3P 119.900 3.000
GFP C1 O5 C5 111.800 3.000
GFP O5 C5 H5 109.470 3.000
GFP O5 C5 C6 109.470 3.000
GFP O5 C5 C4 109.470 3.000
GFP H5 C5 C6 108.340 3.000
GFP H5 C5 C4 108.340 3.000
GFP C6 C5 C4 111.000 3.000
GFP C5 C6 H61 109.470 3.000
GFP C5 C6 H62 109.470 3.000
GFP C5 C6 O6 109.470 3.000
GFP H61 C6 H62 107.900 3.000
GFP H61 C6 O6 109.470 3.000
GFP H62 C6 O6 109.470 3.000
GFP C6 O6 HO6 109.470 3.000
GFP C5 C4 H4 108.340 3.000
GFP C5 C4 O4 109.470 3.000
GFP C5 C4 C3 111.000 3.000
GFP H4 C4 O4 109.470 3.000
GFP H4 C4 C3 108.340 3.000
GFP O4 C4 C3 109.470 3.000
GFP C4 O4 HO4 109.470 3.000
GFP C4 C3 H3 108.340 3.000
GFP C4 C3 O3 109.470 3.000
GFP C4 C3 C2 111.000 3.000
GFP H3 C3 O3 109.470 3.000
GFP H3 C3 C2 108.340 3.000
GFP O3 C3 C2 109.470 3.000
GFP C3 O3 HO3 109.470 3.000
GFP C3 C2 H2 108.340 3.000
GFP C3 C2 F2 109.500 3.000
GFP C3 C2 C1 111.000 3.000
GFP H2 C2 F2 109.500 3.000
GFP H2 C2 C1 108.340 3.000
GFP F2 C2 C1 109.500 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
GFP var_1 O5 C1 O1 P 90.025 20.000 1
GFP var_2 C1 O1 P O3P -175.007 20.000 1
GFP var_3 C1 O5 C5 C4 60.000 20.000 1
GFP var_4 O5 C5 C6 O6 64.875 20.000 3
GFP var_5 C5 C6 O6 HO6 179.979 20.000 1
GFP var_6 O5 C5 C4 C3 -60.000 20.000 3
GFP var_7 C5 C4 O4 HO4 179.553 20.000 1
GFP var_8 C5 C4 C3 C2 60.000 20.000 3
GFP var_9 C4 C3 O3 HO3 -179.201 20.000 1
GFP var_10 C4 C3 C2 F2 180.000 20.000 3
GFP var_11 C3 C2 C1 O5 60.000 20.000 3
GFP 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
GFP chir_01 C1 C2 O1 O5 negativ
GFP chir_02 C2 C1 C3 F2 negativ
GFP chir_03 C3 C2 C4 O3 positiv
GFP chir_04 C4 C3 C5 O4 negativ
GFP chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
