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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
CSL CSL '(D)-2'-METHYLSELENYL-2'-DEOXYCYTIDIN' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSL
#
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
CSL O3P O OP -0.666 0.000 0.000 0.000
CSL P P P 0.000 -0.440 -1.171 0.852
CSL O2P O OP -0.666 0.170 -1.048 2.231
CSL O1P O OP -0.666 0.017 -2.463 0.210
CSL "O5'" O O2 0.000 -2.045 -1.171 0.974
CSL "C5'" C CH2 0.000 -2.911 -1.379 -0.144
CSL "H5'1" H H 0.000 -2.708 -2.357 -0.584
CSL "H5'2" H H 0.000 -2.733 -0.601 -0.891
CSL "C4'" C CH1 0.000 -4.367 -1.318 0.321
CSL "H4'" H H 0.000 -4.551 -2.053 1.118
CSL "C3'" C CH1 0.000 -5.330 -1.553 -0.872
CSL "H3'" H H 0.000 -4.945 -1.080 -1.786
CSL "O3'" O OH1 0.000 -5.557 -2.949 -1.077
CSL H3T H H 0.000 -4.720 -3.383 -1.288
CSL "C2'" C CH1 0.000 -6.622 -0.848 -0.388
CSL "H2'" H H 0.000 -7.094 -0.300 -1.215
CSL "SE2'" SE SE 0.000 -7.870 -2.152 0.374
CSL "CA'" C CH3 0.000 -8.300 -3.227 -1.207
CSL "HA'3" H H 0.000 -8.982 -3.991 -0.939
CSL "HA'2" H H 0.000 -8.735 -2.607 -1.947
CSL "HA'1" H H 0.000 -7.413 -3.663 -1.588
CSL "C1'" C CH1 0.000 -6.134 0.130 0.698
CSL "H1'" H H 0.000 -6.580 -0.135 1.668
CSL "O4'" O O2 0.000 -4.704 0.012 0.768
CSL N1 N NR6 0.000 -6.504 1.501 0.336
CSL C6 C CR16 0.000 -7.385 2.193 1.112
CSL H6 H H 0.000 -7.816 1.733 1.993
CSL C5 C CR16 0.000 -7.715 3.460 0.771
CSL H5 H H 0.000 -8.407 4.031 1.378
CSL C4 C CR6 0.000 -7.146 4.026 -0.389
CSL N4 N NH2 0.000 -7.468 5.310 -0.763
CSL HN42 H H 0.000 -8.117 5.858 -0.209
CSL HN41 H H 0.000 -7.060 5.719 -1.596
CSL N3 N NRD6 0.000 -6.297 3.311 -1.117
CSL C2 C CR6 0.000 -5.977 2.068 -0.764
CSL O2 O O 0.000 -5.194 1.432 -1.451
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
CSL O3P n/a P START
CSL P O3P "O5'" .
CSL O2P P . .
CSL O1P P . .
CSL "O5'" P "C5'" .
CSL "C5'" "O5'" "C4'" .
CSL "H5'1" "C5'" . .
CSL "H5'2" "C5'" . .
CSL "C4'" "C5'" "C3'" .
CSL "H4'" "C4'" . .
CSL "C3'" "C4'" "C2'" .
CSL "H3'" "C3'" . .
CSL "O3'" "C3'" H3T .
CSL H3T "O3'" . .
CSL "C2'" "C3'" "C1'" .
CSL "H2'" "C2'" . .
CSL "SE2'" "C2'" "CA'" .
CSL "CA'" "SE2'" "HA'1" .
CSL "HA'3" "CA'" . .
CSL "HA'2" "CA'" . .
CSL "HA'1" "CA'" . .
CSL "C1'" "C2'" N1 .
CSL "H1'" "C1'" . .
CSL "O4'" "C1'" . .
CSL N1 "C1'" C6 .
CSL C6 N1 C5 .
CSL H6 C6 . .
CSL C5 C6 C4 .
CSL H5 C5 . .
CSL C4 C5 N3 .
CSL N4 C4 HN41 .
CSL HN42 N4 . .
CSL HN41 N4 . .
CSL N3 C4 C2 .
CSL C2 N3 O2 .
CSL O2 C2 . END
CSL "C4'" "O4'" . ADD
CSL N1 C2 . 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
CSL O2P P deloc 1.510 0.020
CSL O1P P deloc 1.510 0.020
CSL "O5'" P single 1.610 0.020
CSL P O3P deloc 1.510 0.020
CSL "C5'" "O5'" single 1.426 0.020
CSL "C4'" "C5'" single 1.524 0.020
CSL "H5'1" "C5'" single 1.092 0.020
CSL "H5'2" "C5'" single 1.092 0.020
CSL "C4'" "O4'" single 1.426 0.020
CSL "C3'" "C4'" single 1.524 0.020
CSL "H4'" "C4'" single 1.099 0.020
CSL "O4'" "C1'" single 1.426 0.020
CSL N1 "C1'" single 1.465 0.020
CSL "C1'" "C2'" single 1.524 0.020
CSL "H1'" "C1'" single 1.099 0.020
CSL N1 C2 single 1.410 0.020
CSL C6 N1 single 1.337 0.020
CSL O2 C2 double 1.250 0.020
CSL C2 N3 single 1.350 0.020
CSL N3 C4 double 1.350 0.020
CSL N4 C4 single 1.355 0.020
CSL C4 C5 single 1.390 0.020
CSL HN41 N4 single 1.010 0.020
CSL HN42 N4 single 1.010 0.020
CSL C5 C6 double 1.390 0.020
CSL H5 C5 single 1.083 0.020
CSL H6 C6 single 1.083 0.020
CSL "SE2'" "C2'" single 1.970 0.020
CSL "C2'" "C3'" single 1.524 0.020
CSL "H2'" "C2'" single 1.099 0.020
CSL "CA'" "SE2'" single 1.970 0.020
CSL "HA'1" "CA'" single 1.059 0.020
CSL "HA'2" "CA'" single 1.059 0.020
CSL "HA'3" "CA'" single 1.059 0.020
CSL "O3'" "C3'" single 1.432 0.020
CSL "H3'" "C3'" single 1.099 0.020
CSL H3T "O3'" 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
CSL O3P P O2P 119.900 3.000
CSL O3P P O1P 119.900 3.000
CSL O3P P "O5'" 108.200 3.000
CSL O2P P O1P 119.900 3.000
CSL O2P P "O5'" 108.200 3.000
CSL O1P P "O5'" 108.200 3.000
CSL P "O5'" "C5'" 120.500 3.000
CSL "O5'" "C5'" "H5'1" 109.470 3.000
CSL "O5'" "C5'" "H5'2" 109.470 3.000
CSL "O5'" "C5'" "C4'" 109.470 3.000
CSL "H5'1" "C5'" "H5'2" 107.900 3.000
CSL "H5'1" "C5'" "C4'" 109.470 3.000
CSL "H5'2" "C5'" "C4'" 109.470 3.000
CSL "C5'" "C4'" "H4'" 108.340 3.000
CSL "C5'" "C4'" "C3'" 111.000 3.000
CSL "C5'" "C4'" "O4'" 109.470 3.000
CSL "H4'" "C4'" "C3'" 108.340 3.000
CSL "H4'" "C4'" "O4'" 109.470 3.000
CSL "C3'" "C4'" "O4'" 109.470 3.000
CSL "C4'" "C3'" "H3'" 108.340 3.000
CSL "C4'" "C3'" "O3'" 109.470 3.000
CSL "C4'" "C3'" "C2'" 111.000 3.000
CSL "H3'" "C3'" "O3'" 109.470 3.000
CSL "H3'" "C3'" "C2'" 108.340 3.000
CSL "O3'" "C3'" "C2'" 109.470 3.000
CSL "C3'" "O3'" H3T 109.470 3.000
CSL "C3'" "C2'" "H2'" 108.340 3.000
CSL "C3'" "C2'" "SE2'" 109.500 3.000
CSL "C3'" "C2'" "C1'" 111.000 3.000
CSL "H2'" "C2'" "SE2'" 109.500 3.000
CSL "H2'" "C2'" "C1'" 108.340 3.000
CSL "SE2'" "C2'" "C1'" 109.500 3.000
CSL "C2'" "SE2'" "CA'" 98.000 3.000
CSL "SE2'" "CA'" "HA'3" 109.500 3.000
CSL "SE2'" "CA'" "HA'2" 109.500 3.000
CSL "SE2'" "CA'" "HA'1" 109.500 3.000
CSL "HA'3" "CA'" "HA'2" 109.470 3.000
CSL "HA'3" "CA'" "HA'1" 109.470 3.000
CSL "HA'2" "CA'" "HA'1" 109.470 3.000
CSL "C2'" "C1'" "H1'" 108.340 3.000
CSL "C2'" "C1'" "O4'" 109.470 3.000
CSL "C2'" "C1'" N1 109.470 3.000
CSL "H1'" "C1'" "O4'" 109.470 3.000
CSL "H1'" "C1'" N1 109.470 3.000
CSL "O4'" "C1'" N1 109.470 3.000
CSL "C1'" "O4'" "C4'" 111.800 3.000
CSL "C1'" N1 C6 120.000 3.000
CSL "C1'" N1 C2 120.000 3.000
CSL C6 N1 C2 120.000 3.000
CSL N1 C6 H6 120.000 3.000
CSL N1 C6 C5 120.000 3.000
CSL H6 C6 C5 120.000 3.000
CSL C6 C5 H5 120.000 3.000
CSL C6 C5 C4 120.000 3.000
CSL H5 C5 C4 120.000 3.000
CSL C5 C4 N4 120.000 3.000
CSL C5 C4 N3 120.000 3.000
CSL N4 C4 N3 120.000 3.000
CSL C4 N4 HN42 120.000 3.000
CSL C4 N4 HN41 120.000 3.000
CSL HN42 N4 HN41 120.000 3.000
CSL C4 N3 C2 120.000 3.000
CSL N3 C2 O2 120.000 3.000
CSL N3 C2 N1 120.000 3.000
CSL O2 C2 N1 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
CSL var_1 O3P P "O5'" "C5'" 65.063 20.000 1
CSL var_2 P "O5'" "C5'" "C4'" 179.970 20.000 1
CSL var_3 "O5'" "C5'" "C4'" "C3'" -179.500 20.000 3
CSL var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CSL var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
CSL var_6 "C4'" "C3'" "O3'" H3T -61.478 20.000 1
CSL var_7 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
CSL var_8 "C3'" "C2'" "SE2'" "CA'" -65.200 20.000 1
CSL var_9 "C2'" "SE2'" "CA'" "HA'1" 59.990 20.000 1
CSL var_10 "C3'" "C2'" "C1'" N1 120.000 20.000 3
CSL var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CSL var_12 "C2'" "C1'" N1 C6 115.453 20.000 1
CSL CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
CSL CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
CSL CONST_3 N1 C6 C5 C4 0.000 0.000 0
CSL CONST_4 C6 C5 C4 N3 0.000 0.000 0
CSL CONST_5 C5 C4 N4 HN41 179.995 0.000 0
CSL CONST_6 C5 C4 N3 C2 0.000 0.000 0
CSL CONST_7 C4 N3 C2 O2 180.000 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
CSL chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CSL chir_02 "C1'" "O4'" N1 "C2'" negativ
CSL chir_03 "C2'" "C1'" "SE2'" "C3'" positiv
CSL chir_04 "C3'" "C4'" "C2'" "O3'" 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
CSL plan-1 N1 0.020
CSL plan-1 "C1'" 0.020
CSL plan-1 C2 0.020
CSL plan-1 C6 0.020
CSL plan-1 N3 0.020
CSL plan-1 C4 0.020
CSL plan-1 C5 0.020
CSL plan-1 O2 0.020
CSL plan-1 N4 0.020
CSL plan-1 H5 0.020
CSL plan-1 H6 0.020
CSL plan-1 HN42 0.020
CSL plan-1 HN41 0.020
CSL plan-2 N4 0.020
CSL plan-2 C4 0.020
CSL plan-2 HN41 0.020
CSL plan-2 HN42 0.020
# ------------------------------------------------------
|
