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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
CFE CFE '(8R)-3-beta-D-ribofuranosyl-3,6,7,8-' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFE
#
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
CFE O5S O OH1 0.000 0.000 0.000 0.000
CFE HO5S H H 0.000 0.771 0.327 -0.484
CFE C5S C CH2 0.000 -0.762 -0.864 -0.846
CFE H5S H H 0.000 -0.142 -1.707 -1.158
CFE H5SA H H 0.000 -1.092 -0.311 -1.728
CFE C4S C CH1 0.000 -1.982 -1.381 -0.081
CFE H4S H H 0.000 -1.662 -1.845 0.862
CFE C3S C CH1 0.000 -2.740 -2.412 -0.940
CFE H3S H H 0.000 -2.269 -2.510 -1.928
CFE O3S O OH1 0.000 -2.789 -3.679 -0.281
CFE HO3S H H 0.000 -1.894 -4.036 -0.203
CFE C2S C CH1 0.000 -4.163 -1.817 -1.076
CFE H2S H H 0.000 -4.273 -1.276 -2.026
CFE O2S O OH1 0.000 -5.156 -2.837 -0.954
CFE HO2S H H 0.000 -5.100 -3.433 -1.713
CFE O4S O O2 0.000 -2.887 -0.297 0.189
CFE C1S C CH1 0.000 -4.224 -0.839 0.126
CFE H1S H H 0.000 -4.466 -1.380 1.051
CFE N3 N NR5 0.000 -5.201 0.223 -0.122
CFE C2 C CR15 0.000 -4.948 1.439 -0.668
CFE H2 H H 0.000 -3.979 1.792 -1.001
CFE C10 C CR5 0.000 -6.558 0.174 0.157
CFE N4 N N 0.000 -7.157 -0.909 0.703
CFE C9 C CR5 0.000 -7.068 1.370 -0.225
CFE N1 N NRD5 0.000 -6.060 2.111 -0.726
CFE C8 C CH1 0.000 -8.486 1.855 -0.133
CFE H8 H H 0.000 -8.662 2.599 -0.922
CFE O8 O OH1 0.000 -8.687 2.473 1.141
CFE HO8 H H 0.000 -9.588 2.818 1.193
CFE C7 C CH2 0.000 -9.480 0.720 -0.293
CFE H7 H H 0.000 -9.267 0.204 -1.231
CFE H7A H H 0.000 -10.486 1.144 -0.332
CFE N6 N NH1 0.000 -9.393 -0.218 0.808
CFE HN6 H H 0.000 -10.134 -0.211 1.494
CFE C5 C C1 0.000 -8.387 -1.102 0.977
CFE H5 H H 0.000 -8.649 -2.065 1.382
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
CFE O5S n/a C5S START
CFE HO5S O5S . .
CFE C5S O5S C4S .
CFE H5S C5S . .
CFE H5SA C5S . .
CFE C4S C5S O4S .
CFE H4S C4S . .
CFE C3S C4S C2S .
CFE H3S C3S . .
CFE O3S C3S HO3S .
CFE HO3S O3S . .
CFE C2S C3S O2S .
CFE H2S C2S . .
CFE O2S C2S HO2S .
CFE HO2S O2S . .
CFE O4S C4S C1S .
CFE C1S O4S N3 .
CFE H1S C1S . .
CFE N3 C1S C10 .
CFE C2 N3 H2 .
CFE H2 C2 . .
CFE C10 N3 C9 .
CFE N4 C10 . .
CFE C9 C10 C8 .
CFE N1 C9 . .
CFE C8 C9 C7 .
CFE H8 C8 . .
CFE O8 C8 HO8 .
CFE HO8 O8 . .
CFE C7 C8 N6 .
CFE H7 C7 . .
CFE H7A C7 . .
CFE N6 C7 C5 .
CFE HN6 N6 . .
CFE C5 N6 H5 .
CFE H5 C5 . END
CFE N1 C2 . ADD
CFE N4 C5 . ADD
CFE C1S C2S . 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
CFE N1 C2 double 1.350 0.020
CFE N1 C9 single 1.350 0.020
CFE C2 N3 single 1.337 0.020
CFE H2 C2 single 1.083 0.020
CFE N3 C1S single 1.485 0.020
CFE C10 N3 single 1.337 0.020
CFE N4 C10 single 1.365 0.020
CFE N4 C5 double 1.260 0.020
CFE C5 N6 single 1.330 0.020
CFE H5 C5 single 1.077 0.020
CFE N6 C7 single 1.450 0.020
CFE HN6 N6 single 1.010 0.020
CFE C7 C8 single 1.524 0.020
CFE H7 C7 single 1.092 0.020
CFE H7A C7 single 1.092 0.020
CFE C8 C9 single 1.480 0.020
CFE O8 C8 single 1.432 0.020
CFE H8 C8 single 1.099 0.020
CFE HO8 O8 single 0.967 0.020
CFE C9 C10 double 1.490 0.020
CFE C1S O4S single 1.426 0.020
CFE C1S C2S single 1.524 0.020
CFE H1S C1S single 1.099 0.020
CFE C2S C3S single 1.524 0.020
CFE O2S C2S single 1.432 0.020
CFE H2S C2S single 1.099 0.020
CFE HO2S O2S single 0.967 0.020
CFE C3S C4S single 1.524 0.020
CFE O3S C3S single 1.432 0.020
CFE H3S C3S single 1.099 0.020
CFE HO3S O3S single 0.967 0.020
CFE C4S C5S single 1.524 0.020
CFE O4S C4S single 1.426 0.020
CFE H4S C4S single 1.099 0.020
CFE C5S O5S single 1.432 0.020
CFE H5S C5S single 1.092 0.020
CFE H5SA C5S single 1.092 0.020
CFE HO5S O5S 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
CFE HO5S O5S C5S 109.470 3.000
CFE O5S C5S H5S 109.470 3.000
CFE O5S C5S H5SA 109.470 3.000
CFE O5S C5S C4S 109.470 3.000
CFE H5S C5S H5SA 107.900 3.000
CFE H5S C5S C4S 109.470 3.000
CFE H5SA C5S C4S 109.470 3.000
CFE C5S C4S H4S 108.340 3.000
CFE C5S C4S C3S 111.000 3.000
CFE C5S C4S O4S 109.470 3.000
CFE H4S C4S C3S 108.340 3.000
CFE H4S C4S O4S 109.470 3.000
CFE C3S C4S O4S 109.470 3.000
CFE C4S C3S H3S 108.340 3.000
CFE C4S C3S O3S 109.470 3.000
CFE C4S C3S C2S 111.000 3.000
CFE H3S C3S O3S 109.470 3.000
CFE H3S C3S C2S 108.340 3.000
CFE O3S C3S C2S 109.470 3.000
CFE C3S O3S HO3S 109.470 3.000
CFE C3S C2S H2S 108.340 3.000
CFE C3S C2S O2S 109.470 3.000
CFE C3S C2S C1S 111.000 3.000
CFE H2S C2S O2S 109.470 3.000
CFE H2S C2S C1S 108.340 3.000
CFE O2S C2S C1S 109.470 3.000
CFE C2S O2S HO2S 109.470 3.000
CFE C4S O4S C1S 111.800 3.000
CFE O4S C1S H1S 109.470 3.000
CFE O4S C1S N3 109.470 3.000
CFE O4S C1S C2S 109.470 3.000
CFE H1S C1S N3 109.470 3.000
CFE H1S C1S C2S 108.340 3.000
CFE N3 C1S C2S 109.470 3.000
CFE C1S N3 C2 126.000 3.000
CFE C1S N3 C10 126.000 3.000
CFE C2 N3 C10 108.000 3.000
CFE N3 C2 H2 126.000 3.000
CFE N3 C2 N1 108.000 3.000
CFE H2 C2 N1 126.000 3.000
CFE N3 C10 N4 108.000 3.000
CFE N3 C10 C9 108.000 3.000
CFE N4 C10 C9 108.000 3.000
CFE C10 N4 C5 120.000 3.000
CFE C10 C9 N1 108.000 3.000
CFE C10 C9 C8 126.000 3.000
CFE N1 C9 C8 126.000 3.000
CFE C9 N1 C2 108.000 3.000
CFE C9 C8 H8 109.470 3.000
CFE C9 C8 O8 109.500 3.000
CFE C9 C8 C7 109.470 3.000
CFE H8 C8 O8 109.470 3.000
CFE H8 C8 C7 108.340 3.000
CFE O8 C8 C7 109.470 3.000
CFE C8 O8 HO8 109.470 3.000
CFE C8 C7 H7 109.470 3.000
CFE C8 C7 H7A 109.470 3.000
CFE C8 C7 N6 110.000 3.000
CFE H7 C7 H7A 107.900 3.000
CFE H7 C7 N6 109.470 3.000
CFE H7A C7 N6 109.470 3.000
CFE C7 N6 HN6 118.500 3.000
CFE C7 N6 C5 120.000 3.000
CFE HN6 N6 C5 120.000 3.000
CFE N6 C5 H5 120.000 3.000
CFE N6 C5 N4 120.000 3.000
CFE H5 C5 N4 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
CFE var_1 HO5S O5S C5S C4S -179.976 20.000 1
CFE var_2 O5S C5S C4S O4S 67.081 20.000 3
CFE var_3 C5S C4S C3S C2S -120.000 20.000 3
CFE var_4 C4S C3S O3S HO3S -65.152 20.000 1
CFE var_5 C4S C3S C2S O2S -150.000 20.000 3
CFE var_6 C3S C2S O2S HO2S -67.219 20.000 1
CFE var_7 C5S C4S O4S C1S 150.000 20.000 1
CFE var_8 C4S O4S C1S N3 -150.000 20.000 1
CFE var_9 O4S C1S C2S C3S 30.000 20.000 3
CFE var_10 O4S C1S N3 C10 -158.639 20.000 1
CFE CONST_1 C1S N3 C2 N1 180.000 0.000 0
CFE CONST_2 C1S N3 C10 C9 180.000 0.000 0
CFE var_11 N3 C10 N4 C5 -177.968 20.000 1
CFE CONST_3 C10 N4 C5 N6 -2.026 0.000 0
CFE CONST_4 N3 C10 C9 C8 180.000 0.000 0
CFE CONST_5 C10 C9 N1 C2 0.000 0.000 0
CFE CONST_6 C9 N1 C2 N3 0.000 0.000 0
CFE var_12 C10 C9 C8 C7 -32.188 20.000 1
CFE var_13 C9 C8 O8 HO8 177.808 20.000 1
CFE var_14 C9 C8 C7 N6 65.789 20.000 3
CFE var_15 C8 C7 N6 C5 -73.575 20.000 3
CFE var_16 C7 N6 C5 N4 36.042 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
CFE chir_01 C8 C7 O8 C9 negativ
CFE chir_02 C1S N3 C2S O4S negativ
CFE chir_03 C2S C1S O2S C3S positiv
CFE chir_04 C3S C2S O3S C4S positiv
CFE chir_05 C4S C3S O4S C5S 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
CFE plan-1 N1 0.020
CFE plan-1 C2 0.020
CFE plan-1 C9 0.020
CFE plan-1 N3 0.020
CFE plan-1 C10 0.020
CFE plan-1 H2 0.020
CFE plan-1 C1S 0.020
CFE plan-1 C8 0.020
CFE plan-1 N4 0.020
CFE plan-2 N4 0.020
CFE plan-2 C5 0.020
CFE plan-2 C10 0.020
CFE plan-2 N6 0.020
CFE plan-2 H5 0.020
CFE plan-2 HN6 0.020
CFE plan-3 N6 0.020
CFE plan-3 C5 0.020
CFE plan-3 C7 0.020
CFE plan-3 HN6 0.020
CFE plan-3 H5 0.020
# ------------------------------------------------------
|
