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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
CF5 CF5 '. ' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CF5
#
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
CF5 O2P O OP -0.666 0.000 0.000 0.000
CF5 P P P 0.000 -1.156 -0.468 -0.857
CF5 O1P O OP -0.666 -0.822 -1.814 -1.462
CF5 O3P O OP -0.666 -1.402 0.535 -1.963
CF5 O5S O O2 0.000 -2.478 -0.601 0.051
CF5 C5S C CH2 0.000 -3.498 -1.156 -0.783
CF5 H5S1 H H 0.000 -3.176 -2.133 -1.148
CF5 H5S2 H H 0.000 -3.675 -0.492 -1.632
CF5 C4S C CH1 0.000 -4.788 -1.309 0.024
CF5 H4S H H 0.000 -4.608 -1.914 0.924
CF5 O4S O O2 0.000 -5.311 -0.013 0.386
CF5 C1S C CH1 0.000 -6.708 -0.235 0.680
CF5 H1S H H 0.000 -6.824 -0.673 1.682
CF5 C2S C CH1 0.000 -7.187 -1.230 -0.399
CF5 H2S H H 0.000 -7.636 -0.692 -1.246
CF5 O2S O OH1 0.000 -8.120 -2.165 0.150
CF5 H3 H H 0.000 -8.360 -2.814 -0.525
CF5 C3S C CH1 0.000 -5.893 -1.952 -0.843
CF5 H3S H H 0.000 -5.699 -1.774 -1.910
CF5 O3S O OH1 0.000 -5.986 -3.354 -0.578
CF5 H1 H H 0.000 -6.681 -3.740 -1.129
CF5 N3 N NR5 0.000 -7.455 1.022 0.583
CF5 C10 C CR5 0.000 -8.673 1.303 1.184
CF5 C9 C CR5 0.000 -8.994 2.565 0.818
CF5 N1 N NRD5 0.000 -8.003 3.038 0.034
CF5 C2 C CR15 0.000 -7.085 2.127 -0.110
CF5 H2 H H 0.000 -6.176 2.234 -0.688
CF5 C8 C CH1 0.000 -10.219 3.361 1.170
CF5 H8 H H 0.000 -11.004 3.157 0.428
CF5 O8 O OH1 0.000 -9.897 4.752 1.137
CF5 HO8 H H 0.000 -10.686 5.270 1.346
CF5 C7 C CH2 0.000 -10.739 3.007 2.550
CF5 H71 H H 0.000 -11.553 3.691 2.799
CF5 H72 H H 0.000 -9.927 3.132 3.268
CF5 N6 N NH1 0.000 -11.223 1.642 2.598
CF5 HN6 H H 0.000 -12.222 1.496 2.632
CF5 C5 C C1 0.000 -10.427 0.553 2.600
CF5 H5 H H 0.000 -10.750 -0.283 3.197
CF5 N4 N N 0.000 -9.329 0.415 1.966
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
CF5 O2P n/a P START
CF5 P O2P O5S .
CF5 O1P P . .
CF5 O3P P . .
CF5 O5S P C5S .
CF5 C5S O5S C4S .
CF5 H5S1 C5S . .
CF5 H5S2 C5S . .
CF5 C4S C5S O4S .
CF5 H4S C4S . .
CF5 O4S C4S C1S .
CF5 C1S O4S N3 .
CF5 H1S C1S . .
CF5 C2S C1S C3S .
CF5 H2S C2S . .
CF5 O2S C2S H3 .
CF5 H3 O2S . .
CF5 C3S C2S O3S .
CF5 H3S C3S . .
CF5 O3S C3S H1 .
CF5 H1 O3S . .
CF5 N3 C1S C10 .
CF5 C10 N3 C9 .
CF5 C9 C10 C8 .
CF5 N1 C9 C2 .
CF5 C2 N1 H2 .
CF5 H2 C2 . .
CF5 C8 C9 C7 .
CF5 H8 C8 . .
CF5 O8 C8 HO8 .
CF5 HO8 O8 . .
CF5 C7 C8 N6 .
CF5 H71 C7 . .
CF5 H72 C7 . .
CF5 N6 C7 C5 .
CF5 HN6 N6 . .
CF5 C5 N6 N4 .
CF5 H5 C5 . .
CF5 N4 C5 . END
CF5 C4S C3S . ADD
CF5 N3 C2 . ADD
CF5 C10 N4 . 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
CF5 O1P P deloc 1.510 0.020
CF5 O3P P deloc 1.510 0.020
CF5 P O2P deloc 1.510 0.020
CF5 O5S P single 1.610 0.020
CF5 C5S O5S single 1.426 0.020
CF5 C4S C5S single 1.524 0.020
CF5 H5S1 C5S single 1.092 0.020
CF5 H5S2 C5S single 1.092 0.020
CF5 C4S C3S single 1.524 0.020
CF5 O4S C4S single 1.426 0.020
CF5 H4S C4S single 1.099 0.020
CF5 O3S C3S single 1.432 0.020
CF5 C3S C2S single 1.524 0.020
CF5 H3S C3S single 1.099 0.020
CF5 H1 O3S single 0.967 0.020
CF5 C1S O4S single 1.426 0.020
CF5 C2S C1S single 1.524 0.020
CF5 N3 C1S single 1.485 0.020
CF5 H1S C1S single 1.099 0.020
CF5 O2S C2S single 1.432 0.020
CF5 H2S C2S single 1.099 0.020
CF5 H3 O2S single 0.967 0.020
CF5 N3 C2 single 1.337 0.020
CF5 C10 N3 single 1.337 0.020
CF5 C2 N1 double 1.350 0.020
CF5 H2 C2 single 1.083 0.020
CF5 C10 N4 single 1.365 0.020
CF5 C9 C10 double 1.490 0.020
CF5 N4 C5 double 1.260 0.020
CF5 C5 N6 single 1.330 0.020
CF5 H5 C5 single 1.077 0.020
CF5 N6 C7 single 1.450 0.020
CF5 HN6 N6 single 1.010 0.020
CF5 C7 C8 single 1.524 0.020
CF5 H71 C7 single 1.092 0.020
CF5 H72 C7 single 1.092 0.020
CF5 C8 C9 single 1.480 0.020
CF5 O8 C8 single 1.432 0.020
CF5 H8 C8 single 1.099 0.020
CF5 N1 C9 single 1.350 0.020
CF5 HO8 O8 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
CF5 O2P P O1P 119.900 3.000
CF5 O2P P O3P 119.900 3.000
CF5 O2P P O5S 108.200 3.000
CF5 O1P P O3P 119.900 3.000
CF5 O1P P O5S 108.200 3.000
CF5 O3P P O5S 108.200 3.000
CF5 P O5S C5S 120.500 3.000
CF5 O5S C5S H5S1 109.470 3.000
CF5 O5S C5S H5S2 109.470 3.000
CF5 O5S C5S C4S 109.470 3.000
CF5 H5S1 C5S H5S2 107.900 3.000
CF5 H5S1 C5S C4S 109.470 3.000
CF5 H5S2 C5S C4S 109.470 3.000
CF5 C5S C4S H4S 108.340 3.000
CF5 C5S C4S O4S 109.470 3.000
CF5 C5S C4S C3S 111.000 3.000
CF5 H4S C4S O4S 109.470 3.000
CF5 H4S C4S C3S 108.340 3.000
CF5 O4S C4S C3S 109.470 3.000
CF5 C4S O4S C1S 111.800 3.000
CF5 O4S C1S H1S 109.470 3.000
CF5 O4S C1S C2S 109.470 3.000
CF5 O4S C1S N3 109.470 3.000
CF5 H1S C1S C2S 108.340 3.000
CF5 H1S C1S N3 109.470 3.000
CF5 C2S C1S N3 109.470 3.000
CF5 C1S C2S H2S 108.340 3.000
CF5 C1S C2S O2S 109.470 3.000
CF5 C1S C2S C3S 111.000 3.000
CF5 H2S C2S O2S 109.470 3.000
CF5 H2S C2S C3S 108.340 3.000
CF5 O2S C2S C3S 109.470 3.000
CF5 C2S O2S H3 109.470 3.000
CF5 C2S C3S H3S 108.340 3.000
CF5 C2S C3S O3S 109.470 3.000
CF5 C2S C3S C4S 111.000 3.000
CF5 H3S C3S O3S 109.470 3.000
CF5 H3S C3S C4S 108.340 3.000
CF5 O3S C3S C4S 109.470 3.000
CF5 C3S O3S H1 109.470 3.000
CF5 C1S N3 C10 126.000 3.000
CF5 C1S N3 C2 126.000 3.000
CF5 C10 N3 C2 108.000 3.000
CF5 N3 C10 C9 108.000 3.000
CF5 N3 C10 N4 108.000 3.000
CF5 C9 C10 N4 108.000 3.000
CF5 C10 C9 N1 108.000 3.000
CF5 C10 C9 C8 126.000 3.000
CF5 N1 C9 C8 126.000 3.000
CF5 C9 N1 C2 108.000 3.000
CF5 N1 C2 H2 126.000 3.000
CF5 N1 C2 N3 108.000 3.000
CF5 H2 C2 N3 126.000 3.000
CF5 C9 C8 H8 109.470 3.000
CF5 C9 C8 O8 109.500 3.000
CF5 C9 C8 C7 109.470 3.000
CF5 H8 C8 O8 109.470 3.000
CF5 H8 C8 C7 108.340 3.000
CF5 O8 C8 C7 109.470 3.000
CF5 C8 O8 HO8 109.470 3.000
CF5 C8 C7 H71 109.470 3.000
CF5 C8 C7 H72 109.470 3.000
CF5 C8 C7 N6 110.000 3.000
CF5 H71 C7 H72 107.900 3.000
CF5 H71 C7 N6 109.470 3.000
CF5 H72 C7 N6 109.470 3.000
CF5 C7 N6 HN6 118.500 3.000
CF5 C7 N6 C5 120.000 3.000
CF5 HN6 N6 C5 120.000 3.000
CF5 N6 C5 H5 120.000 3.000
CF5 N6 C5 N4 120.000 3.000
CF5 H5 C5 N4 120.000 3.000
CF5 C5 N4 C10 120.000 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
CF5 var_1 O2P P O5S C5S -174.988 20.000 1
CF5 var_2 P O5S C5S C4S 179.957 20.000 1
CF5 var_3 O5S C5S C4S O4S 66.492 20.000 3
CF5 var_4 C5S C4S C3S C2S -150.000 20.000 3
CF5 var_5 C5S C4S O4S C1S 150.000 20.000 1
CF5 var_6 C4S O4S C1S N3 -150.000 20.000 1
CF5 var_7 O4S C1S C2S C3S 30.000 20.000 3
CF5 var_8 C1S C2S O2S H3 -176.152 20.000 1
CF5 var_9 C1S C2S C3S O3S 120.000 20.000 3
CF5 var_10 C2S C3S O3S H1 65.377 20.000 1
CF5 var_11 O4S C1S N3 C10 -158.006 20.000 1
CF5 CONST_1 C1S N3 C2 N1 180.000 0.000 0
CF5 CONST_2 C1S N3 C10 C9 180.000 0.000 0
CF5 var_12 N3 C10 N4 C5 178.058 20.000 1
CF5 CONST_3 N3 C10 C9 C8 180.000 0.000 0
CF5 CONST_4 C10 C9 N1 C2 0.000 0.000 0
CF5 CONST_5 C9 N1 C2 N3 0.000 0.000 0
CF5 var_13 C10 C9 C8 C7 32.417 20.000 1
CF5 var_14 C9 C8 O8 HO8 178.953 20.000 1
CF5 var_15 C9 C8 C7 N6 -65.875 20.000 3
CF5 var_16 C8 C7 N6 C5 73.553 20.000 3
CF5 var_17 C7 N6 C5 N4 -36.045 20.000 1
CF5 CONST_6 N6 C5 N4 C10 2.114 0.000 0
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
CF5 chir_01 C4S C5S C3S O4S positiv
CF5 chir_02 C3S C4S O3S C2S negativ
CF5 chir_03 C1S O4S C2S N3 positiv
CF5 chir_04 C2S C3S C1S O2S positiv
CF5 chir_05 C8 C7 C9 O8 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CF5 plan-1 N3 0.020
CF5 plan-1 C1S 0.020
CF5 plan-1 C2 0.020
CF5 plan-1 C10 0.020
CF5 plan-1 C9 0.020
CF5 plan-1 N1 0.020
CF5 plan-1 H2 0.020
CF5 plan-1 N4 0.020
CF5 plan-1 C8 0.020
CF5 plan-2 N4 0.020
CF5 plan-2 C10 0.020
CF5 plan-2 C5 0.020
CF5 plan-2 N6 0.020
CF5 plan-2 H5 0.020
CF5 plan-2 HN6 0.020
CF5 plan-3 N6 0.020
CF5 plan-3 C5 0.020
CF5 plan-3 C7 0.020
CF5 plan-3 HN6 0.020
CF5 plan-3 H5 0.020
# ------------------------------------------------------
|
