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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
DCS DCS 'D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DCS
#
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
DCS O O O 0.000 0.000 0.000 0.000
DCS C C C 0.000 0.292 0.503 1.065
DCS ND N NH1 0.000 1.296 1.379 1.285
DCS HND H H 0.000 1.913 1.727 0.565
DCS OG O O2 0.000 1.378 1.749 2.647
DCS CB C CH2 0.000 0.117 1.433 3.267
DCS HB1 H H 0.000 -0.591 2.264 3.233
DCS HB2 H H 0.000 0.226 1.092 4.299
DCS CA C CH1 0.000 -0.407 0.272 2.392
DCS HA H H 0.000 -0.116 -0.698 2.819
DCS N N NH1 0.000 -1.864 0.353 2.234
DCS HN H H 0.000 -2.429 1.190 2.269
DCS C4A C CH2 0.000 -2.343 -1.017 2.014
DCS H4A1 H H 0.000 -2.078 -1.637 2.874
DCS H4A2 H H 0.000 -1.876 -1.426 1.115
DCS C4 C CR6 0.000 -3.840 -1.004 1.844
DCS C3 C CR6 0.000 -4.684 -1.134 2.944
DCS O3 O OH1 0.000 -4.170 -1.279 4.194
DCS HO3 H H 0.000 -4.050 -0.408 4.594
DCS C2 C CR6 0.000 -6.056 -1.125 2.744
DCS C2A C CH3 0.000 -6.982 -1.270 3.924
DCS H2A3 H H 0.000 -6.518 -0.868 4.788
DCS H2A2 H H 0.000 -7.883 -0.748 3.732
DCS H2A1 H H 0.000 -7.194 -2.295 4.083
DCS C5 C CR6 0.000 -4.411 -0.859 0.591
DCS C6 C CR16 0.000 -5.787 -0.853 0.473
DCS H6 H H 0.000 -6.239 -0.739 -0.505
DCS N1 N NRD6 0.000 -6.559 -0.984 1.534
DCS C5A C CH2 0.000 -3.539 -0.709 -0.630
DCS H5A1 H H 0.000 -2.903 -1.590 -0.733
DCS H5A2 H H 0.000 -2.914 0.180 -0.523
DCS O4P O O2 0.000 -4.364 -0.576 -1.789
DCS P P P 0.000 -3.374 -0.420 -3.048
DCS O1P O OP -0.666 -2.494 -1.647 -3.153
DCS O2P O OP -0.666 -4.188 -0.274 -4.315
DCS O3P O OP -0.666 -2.508 0.806 -2.861
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
DCS O n/a C START
DCS C O ND .
DCS ND C OG .
DCS HND ND . .
DCS OG ND CB .
DCS CB OG CA .
DCS HB1 CB . .
DCS HB2 CB . .
DCS CA CB N .
DCS HA CA . .
DCS N CA C4A .
DCS HN N . .
DCS C4A N C4 .
DCS H4A1 C4A . .
DCS H4A2 C4A . .
DCS C4 C4A C5 .
DCS C3 C4 C2 .
DCS O3 C3 HO3 .
DCS HO3 O3 . .
DCS C2 C3 C2A .
DCS C2A C2 H2A1 .
DCS H2A3 C2A . .
DCS H2A2 C2A . .
DCS H2A1 C2A . .
DCS C5 C4 C5A .
DCS C6 C5 N1 .
DCS H6 C6 . .
DCS N1 C6 . .
DCS C5A C5 O4P .
DCS H5A1 C5A . .
DCS H5A2 C5A . .
DCS O4P C5A P .
DCS P O4P O3P .
DCS O1P P . .
DCS O2P P . .
DCS O3P P . END
DCS N1 C2 . ADD
DCS CA C . 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
DCS N1 C2 double 1.350 0.020
DCS N1 C6 single 1.337 0.020
DCS C2A C2 single 1.506 0.020
DCS C2 C3 single 1.487 0.020
DCS H2A1 C2A single 1.059 0.020
DCS H2A2 C2A single 1.059 0.020
DCS H2A3 C2A single 1.059 0.020
DCS O3 C3 single 1.362 0.020
DCS C3 C4 double 1.487 0.020
DCS HO3 O3 single 0.967 0.020
DCS C4 C4A single 1.511 0.020
DCS C5 C4 single 1.487 0.020
DCS C4A N single 1.450 0.020
DCS H4A1 C4A single 1.092 0.020
DCS H4A2 C4A single 1.092 0.020
DCS C6 C5 double 1.390 0.020
DCS C5A C5 single 1.511 0.020
DCS H6 C6 single 1.083 0.020
DCS O4P C5A single 1.426 0.020
DCS H5A1 C5A single 1.092 0.020
DCS H5A2 C5A single 1.092 0.020
DCS P O4P single 1.610 0.020
DCS O1P P deloc 1.510 0.020
DCS O2P P deloc 1.510 0.020
DCS O3P P deloc 1.510 0.020
DCS N CA single 1.450 0.020
DCS HN N single 1.010 0.020
DCS CA C single 1.500 0.020
DCS CA CB single 1.524 0.020
DCS HA CA single 1.099 0.020
DCS C O double 1.220 0.020
DCS ND C single 1.330 0.020
DCS OG ND single 1.335 0.020
DCS HND ND single 1.010 0.020
DCS CB OG single 1.426 0.020
DCS HB1 CB single 1.092 0.020
DCS HB2 CB single 1.092 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
DCS O C ND 123.000 3.000
DCS O C CA 120.500 3.000
DCS ND C CA 116.500 3.000
DCS C ND HND 120.000 3.000
DCS C ND OG 120.000 3.000
DCS HND ND OG 120.000 3.000
DCS ND OG CB 120.000 3.000
DCS OG CB HB1 109.470 3.000
DCS OG CB HB2 109.470 3.000
DCS OG CB CA 109.470 3.000
DCS HB1 CB HB2 107.900 3.000
DCS HB1 CB CA 109.470 3.000
DCS HB2 CB CA 109.470 3.000
DCS CB CA HA 108.340 3.000
DCS CB CA N 110.000 3.000
DCS CB CA C 109.470 3.000
DCS HA CA N 108.550 3.000
DCS HA CA C 108.810 3.000
DCS N CA C 111.600 3.000
DCS CA N HN 118.500 3.000
DCS CA N C4A 120.000 3.000
DCS HN N C4A 118.500 3.000
DCS N C4A H4A1 109.470 3.000
DCS N C4A H4A2 109.470 3.000
DCS N C4A C4 109.500 3.000
DCS H4A1 C4A H4A2 107.900 3.000
DCS H4A1 C4A C4 109.470 3.000
DCS H4A2 C4A C4 109.470 3.000
DCS C4A C4 C3 120.000 3.000
DCS C4A C4 C5 120.000 3.000
DCS C3 C4 C5 120.000 3.000
DCS C4 C3 O3 120.000 3.000
DCS C4 C3 C2 120.000 3.000
DCS O3 C3 C2 120.000 3.000
DCS C3 O3 HO3 109.470 3.000
DCS C3 C2 C2A 120.000 3.000
DCS C3 C2 N1 120.000 3.000
DCS C2A C2 N1 120.000 3.000
DCS C2 C2A H2A3 109.470 3.000
DCS C2 C2A H2A2 109.470 3.000
DCS C2 C2A H2A1 109.470 3.000
DCS H2A3 C2A H2A2 109.470 3.000
DCS H2A3 C2A H2A1 109.470 3.000
DCS H2A2 C2A H2A1 109.470 3.000
DCS C4 C5 C6 120.000 3.000
DCS C4 C5 C5A 120.000 3.000
DCS C6 C5 C5A 120.000 3.000
DCS C5 C6 H6 120.000 3.000
DCS C5 C6 N1 120.000 3.000
DCS H6 C6 N1 120.000 3.000
DCS C6 N1 C2 120.000 3.000
DCS C5 C5A H5A1 109.470 3.000
DCS C5 C5A H5A2 109.470 3.000
DCS C5 C5A O4P 109.470 3.000
DCS H5A1 C5A H5A2 107.900 3.000
DCS H5A1 C5A O4P 109.470 3.000
DCS H5A2 C5A O4P 109.470 3.000
DCS C5A O4P P 120.500 3.000
DCS O4P P O1P 108.200 3.000
DCS O4P P O2P 108.200 3.000
DCS O4P P O3P 108.200 3.000
DCS O1P P O2P 119.900 3.000
DCS O1P P O3P 119.900 3.000
DCS O2P P O3P 119.900 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
DCS CONST_1 O C ND OG 180.000 0.000 0
DCS var_1 C ND OG CB -30.000 20.000 1
DCS var_2 ND OG CB CA 30.000 20.000 1
DCS var_3 OG CB CA N -150.000 20.000 3
DCS var_4 CB CA C O -150.000 20.000 3
DCS var_5 CB CA N C4A -152.499 20.000 3
DCS var_6 CA N C4A C4 179.986 20.000 3
DCS var_7 N C4A C4 C5 90.053 20.000 2
DCS CONST_2 C4A C4 C3 C2 180.000 0.000 0
DCS var_8 C4 C3 O3 HO3 89.913 20.000 1
DCS CONST_3 C4 C3 C2 C2A 180.000 0.000 0
DCS var_9 C3 C2 C2A H2A1 -90.373 20.000 1
DCS CONST_4 C4A C4 C5 C5A 0.000 0.000 0
DCS CONST_5 C4 C5 C6 N1 0.000 0.000 0
DCS CONST_6 C5 C6 N1 C2 0.000 0.000 0
DCS CONST_7 C6 N1 C2 C3 0.000 0.000 0
DCS var_10 C4 C5 C5A O4P 179.968 20.000 2
DCS var_11 C5 C5A O4P P 179.974 20.000 1
DCS var_12 C5A O4P P O3P -59.946 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
DCS chir_01 CA N C CB 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
DCS plan-1 N1 0.020
DCS plan-1 C2 0.020
DCS plan-1 C6 0.020
DCS plan-1 C3 0.020
DCS plan-1 C4 0.020
DCS plan-1 C5 0.020
DCS plan-1 C2A 0.020
DCS plan-1 O3 0.020
DCS plan-1 C4A 0.020
DCS plan-1 C5A 0.020
DCS plan-1 H6 0.020
DCS plan-2 N 0.020
DCS plan-2 C4A 0.020
DCS plan-2 CA 0.020
DCS plan-2 HN 0.020
DCS plan-3 C 0.020
DCS plan-3 CA 0.020
DCS plan-3 O 0.020
DCS plan-3 ND 0.020
DCS plan-3 HND 0.020
DCS plan-4 ND 0.020
DCS plan-4 C 0.020
DCS plan-4 OG 0.020
DCS plan-4 HND 0.020
# ------------------------------------------------------
|
