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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
DOR DOR '(4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-' non-polymer 16 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOR
#
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
DOR O71 O OC -0.500 0.000 0.000 0.000
DOR C7 C C 0.000 -0.317 0.365 -1.154
DOR O72 O OC -0.500 0.493 1.021 -1.846
DOR C6 C CH1 0.000 -1.673 0.015 -1.710
DOR H6 H H 0.000 -1.574 -0.263 -2.768
DOR N1 N NH1 0.000 -2.231 -1.113 -0.960
DOR HN1 H H 0.000 -2.121 -2.051 -1.317
DOR C5 C CH2 0.000 -2.603 1.223 -1.585
DOR H51 H H 0.000 -3.498 1.060 -2.189
DOR H52 H H 0.000 -2.087 2.120 -1.934
DOR C4 C C 0.000 -2.996 1.397 -0.139
DOR O4 O O 0.000 -3.167 2.510 0.313
DOR N3 N NH1 0.000 -3.157 0.319 0.649
DOR HN3 H H 0.000 -3.486 0.440 1.596
DOR C2 C C 0.000 -2.888 -0.916 0.194
DOR O2 O O 0.000 -3.248 -1.879 0.844
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
DOR O71 n/a C7 START
DOR C7 O71 C6 .
DOR O72 C7 . .
DOR C6 C7 C5 .
DOR H6 C6 . .
DOR N1 C6 HN1 .
DOR HN1 N1 . .
DOR C5 C6 C4 .
DOR H51 C5 . .
DOR H52 C5 . .
DOR C4 C5 N3 .
DOR O4 C4 . .
DOR N3 C4 C2 .
DOR HN3 N3 . .
DOR C2 N3 O2 .
DOR O2 C2 . END
DOR C2 N1 . 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
DOR O2 C2 double 1.220 0.020
DOR C2 N1 single 1.330 0.020
DOR C2 N3 single 1.330 0.020
DOR N1 C6 single 1.450 0.020
DOR HN1 N1 single 1.010 0.020
DOR N3 C4 single 1.330 0.020
DOR HN3 N3 single 1.010 0.020
DOR O4 C4 double 1.220 0.020
DOR C4 C5 single 1.510 0.020
DOR C5 C6 single 1.524 0.020
DOR H51 C5 single 1.092 0.020
DOR H52 C5 single 1.092 0.020
DOR C6 C7 single 1.500 0.020
DOR H6 C6 single 1.099 0.020
DOR O72 C7 deloc 1.250 0.020
DOR C7 O71 deloc 1.250 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
DOR O71 C7 O72 123.000 3.000
DOR O71 C7 C6 118.500 3.000
DOR O72 C7 C6 118.500 3.000
DOR C7 C6 H6 108.810 3.000
DOR C7 C6 N1 111.600 3.000
DOR C7 C6 C5 109.470 3.000
DOR H6 C6 N1 108.550 3.000
DOR H6 C6 C5 108.340 3.000
DOR N1 C6 C5 110.000 3.000
DOR C6 N1 HN1 118.500 3.000
DOR C6 N1 C2 121.500 3.000
DOR HN1 N1 C2 120.000 3.000
DOR C6 C5 H51 109.470 3.000
DOR C6 C5 H52 109.470 3.000
DOR C6 C5 C4 109.470 3.000
DOR H51 C5 H52 107.900 3.000
DOR H51 C5 C4 109.470 3.000
DOR H52 C5 C4 109.470 3.000
DOR C5 C4 O4 120.500 3.000
DOR C5 C4 N3 116.500 3.000
DOR O4 C4 N3 123.000 3.000
DOR C4 N3 HN3 120.000 3.000
DOR C4 N3 C2 120.000 3.000
DOR HN3 N3 C2 120.000 3.000
DOR N3 C2 O2 123.000 3.000
DOR N3 C2 N1 120.000 3.000
DOR O2 C2 N1 123.000 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
DOR var_1 O71 C7 C6 C5 100.038 20.000 3
DOR var_2 C7 C6 N1 C2 90.000 20.000 3
DOR var_3 C7 C6 C5 C4 -60.000 20.000 3
DOR var_4 C6 C5 C4 N3 -30.000 20.000 3
DOR CONST_1 C5 C4 N3 C2 0.000 0.000 0
DOR CONST_2 C4 N3 C2 O2 180.000 0.000 0
DOR CONST_3 N3 C2 N1 C6 0.000 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
DOR chir_01 C6 N1 C5 C7 negativ
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
DOR plan-1 C2 0.020
DOR plan-1 O2 0.020
DOR plan-1 N1 0.020
DOR plan-1 N3 0.020
DOR plan-1 HN1 0.020
DOR plan-1 HN3 0.020
DOR plan-2 N1 0.020
DOR plan-2 C2 0.020
DOR plan-2 C6 0.020
DOR plan-2 HN1 0.020
DOR plan-3 N3 0.020
DOR plan-3 C2 0.020
DOR plan-3 C4 0.020
DOR plan-3 HN3 0.020
DOR plan-4 C4 0.020
DOR plan-4 N3 0.020
DOR plan-4 O4 0.020
DOR plan-4 C5 0.020
DOR plan-4 HN3 0.020
DOR plan-5 C7 0.020
DOR plan-5 C6 0.020
DOR plan-5 O72 0.020
DOR plan-5 O71 0.020
# ------------------------------------------------------
|
