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