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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
LMS LMS '"[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LMS
#
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
LMS O2P O OS 0.000 0.000 0.000 0.000
LMS S S ST 0.000 -1.049 0.350 0.893
LMS O1P O OS 0.000 -0.961 1.434 1.808
LMS N N NH2 0.000 -1.363 -1.001 1.798
LMS HN2 H H 0.000 -0.671 -1.364 2.453
LMS HN1 H H 0.000 -2.252 -1.491 1.714
LMS "O5'" O O2 0.000 -2.276 0.611 0.032
LMS "C5'" C CH2 0.000 -3.382 1.163 0.749
LMS "H5'1" H H 0.000 -3.088 2.117 1.192
LMS "H5'2" H H 0.000 -3.683 0.473 1.541
LMS "C4'" C CH1 0.000 -4.554 1.384 -0.210
LMS "H4'" H H 0.000 -4.231 1.999 -1.061
LMS "C3'" C CH1 0.000 -5.713 2.078 0.531
LMS "H3'" H H 0.000 -5.464 2.218 1.592
LMS "O3'" O OH1 0.000 -6.018 3.333 -0.082
LMS HA H H 0.000 -6.746 3.755 0.394
LMS "C2'" C CH1 0.000 -6.902 1.098 0.377
LMS "H2'" H H 0.000 -7.006 0.466 1.270
LMS "O2'" O OH1 0.000 -8.115 1.804 0.110
LMS HB H H 0.000 -8.315 2.393 0.851
LMS "C1'" C CH1 0.000 -6.472 0.255 -0.850
LMS "H1'" H H 0.000 -6.701 0.786 -1.785
LMS "O4'" O O2 0.000 -5.044 0.117 -0.680
LMS N9 N NR5 0.000 -7.122 -1.057 -0.829
LMS C4 C CR56 0.000 -8.338 -1.370 -1.383
LMS C5 C CR56 0.000 -8.550 -2.732 -1.109
LMS N7 N NRD5 0.000 -7.474 -3.172 -0.414
LMS C8 C CR15 0.000 -6.635 -2.190 -0.249
LMS H8 H H 0.000 -5.689 -2.263 0.273
LMS N3 N NRD6 0.000 -9.260 -0.696 -2.062
LMS C2 C CR16 0.000 -10.359 -1.294 -2.473
LMS H2 H H 0.000 -11.091 -0.716 -3.024
LMS N1 N NRD6 0.000 -10.603 -2.570 -2.240
LMS C6 C CR6 0.000 -9.738 -3.324 -1.569
LMS N6 N NH2 0.000 -10.002 -4.661 -1.329
LMS H6N2 H H 0.000 -10.862 -5.084 -1.664
LMS H6N1 H H 0.000 -9.340 -5.233 -0.815
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
LMS O2P n/a S START
LMS S O2P "O5'" .
LMS O1P S . .
LMS N S HN1 .
LMS HN2 N . .
LMS HN1 N . .
LMS "O5'" S "C5'" .
LMS "C5'" "O5'" "C4'" .
LMS "H5'1" "C5'" . .
LMS "H5'2" "C5'" . .
LMS "C4'" "C5'" "C3'" .
LMS "H4'" "C4'" . .
LMS "C3'" "C4'" "C2'" .
LMS "H3'" "C3'" . .
LMS "O3'" "C3'" HA .
LMS HA "O3'" . .
LMS "C2'" "C3'" "C1'" .
LMS "H2'" "C2'" . .
LMS "O2'" "C2'" HB .
LMS HB "O2'" . .
LMS "C1'" "C2'" N9 .
LMS "H1'" "C1'" . .
LMS "O4'" "C1'" . .
LMS N9 "C1'" C4 .
LMS C4 N9 N3 .
LMS C5 C4 N7 .
LMS N7 C5 C8 .
LMS C8 N7 H8 .
LMS H8 C8 . .
LMS N3 C4 C2 .
LMS C2 N3 N1 .
LMS H2 C2 . .
LMS N1 C2 C6 .
LMS C6 N1 N6 .
LMS N6 C6 H6N1 .
LMS H6N2 N6 . .
LMS H6N1 N6 . END
LMS N9 C8 . ADD
LMS C5 C6 . ADD
LMS "C4'" "O4'" . 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
LMS N9 "C1'" single 1.485 0.020
LMS N9 C8 single 1.337 0.020
LMS C8 N7 double 1.350 0.020
LMS N7 C5 single 1.350 0.020
LMS C5 C6 double 1.490 0.020
LMS N6 C6 single 1.355 0.020
LMS C6 N1 single 1.350 0.020
LMS N1 C2 double 1.337 0.020
LMS C2 N3 single 1.337 0.020
LMS C4 N9 single 1.337 0.020
LMS C5 C4 single 1.490 0.020
LMS N3 C4 double 1.355 0.020
LMS "O5'" S single 1.535 0.020
LMS O1P S double 1.436 0.020
LMS S O2P double 1.436 0.020
LMS N S single 1.600 0.020
LMS HA "O3'" single 0.967 0.020
LMS HB "O2'" single 0.967 0.020
LMS H8 C8 single 1.083 0.020
LMS H2 C2 single 1.083 0.020
LMS "C5'" "O5'" single 1.426 0.020
LMS "C4'" "C5'" single 1.524 0.020
LMS "C4'" "O4'" single 1.426 0.020
LMS "C3'" "C4'" single 1.524 0.020
LMS "O3'" "C3'" single 1.432 0.020
LMS "C2'" "C3'" single 1.524 0.020
LMS "O2'" "C2'" single 1.432 0.020
LMS "O4'" "C1'" single 1.426 0.020
LMS "C1'" "C2'" single 1.524 0.020
LMS "H5'1" "C5'" single 1.092 0.020
LMS "H5'2" "C5'" single 1.092 0.020
LMS "H4'" "C4'" single 1.099 0.020
LMS "H3'" "C3'" single 1.099 0.020
LMS "H2'" "C2'" single 1.099 0.020
LMS "H1'" "C1'" single 1.099 0.020
LMS H6N1 N6 single 1.010 0.020
LMS H6N2 N6 single 1.010 0.020
LMS HN1 N single 1.010 0.020
LMS HN2 N single 1.010 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
LMS O2P S O1P 109.500 3.000
LMS O2P S N 109.500 3.000
LMS O2P S "O5'" 109.500 3.000
LMS O1P S N 109.500 3.000
LMS O1P S "O5'" 109.500 3.000
LMS N S "O5'" 109.500 3.000
LMS S N HN2 120.000 3.000
LMS S N HN1 120.000 3.000
LMS HN2 N HN1 120.000 3.000
LMS S "O5'" "C5'" 120.000 3.000
LMS "O5'" "C5'" "H5'1" 109.470 3.000
LMS "O5'" "C5'" "H5'2" 109.470 3.000
LMS "O5'" "C5'" "C4'" 109.470 3.000
LMS "H5'1" "C5'" "H5'2" 107.900 3.000
LMS "H5'1" "C5'" "C4'" 109.470 3.000
LMS "H5'2" "C5'" "C4'" 109.470 3.000
LMS "C5'" "C4'" "H4'" 108.340 3.000
LMS "C5'" "C4'" "C3'" 111.000 3.000
LMS "C5'" "C4'" "O4'" 109.470 3.000
LMS "H4'" "C4'" "C3'" 108.340 3.000
LMS "H4'" "C4'" "O4'" 109.470 3.000
LMS "C3'" "C4'" "O4'" 109.470 3.000
LMS "C4'" "C3'" "H3'" 108.340 3.000
LMS "C4'" "C3'" "O3'" 109.470 3.000
LMS "C4'" "C3'" "C2'" 111.000 3.000
LMS "H3'" "C3'" "O3'" 109.470 3.000
LMS "H3'" "C3'" "C2'" 108.340 3.000
LMS "O3'" "C3'" "C2'" 109.470 3.000
LMS "C3'" "O3'" HA 109.470 3.000
LMS "C3'" "C2'" "H2'" 108.340 3.000
LMS "C3'" "C2'" "O2'" 109.470 3.000
LMS "C3'" "C2'" "C1'" 111.000 3.000
LMS "H2'" "C2'" "O2'" 109.470 3.000
LMS "H2'" "C2'" "C1'" 108.340 3.000
LMS "O2'" "C2'" "C1'" 109.470 3.000
LMS "C2'" "O2'" HB 109.470 3.000
LMS "C2'" "C1'" "H1'" 108.340 3.000
LMS "C2'" "C1'" "O4'" 109.470 3.000
LMS "C2'" "C1'" N9 109.470 3.000
LMS "H1'" "C1'" "O4'" 109.470 3.000
LMS "H1'" "C1'" N9 109.470 3.000
LMS "O4'" "C1'" N9 109.470 3.000
LMS "C1'" "O4'" "C4'" 111.800 3.000
LMS "C1'" N9 C4 126.000 3.000
LMS "C1'" N9 C8 126.000 3.000
LMS C4 N9 C8 108.000 3.000
LMS N9 C4 C5 108.000 3.000
LMS N9 C4 N3 132.000 3.000
LMS C5 C4 N3 120.000 3.000
LMS C4 C5 N7 108.000 3.000
LMS C4 C5 C6 120.000 3.000
LMS N7 C5 C6 132.000 3.000
LMS C5 N7 C8 108.000 3.000
LMS N7 C8 H8 126.000 3.000
LMS N7 C8 N9 108.000 3.000
LMS H8 C8 N9 126.000 3.000
LMS C4 N3 C2 120.000 3.000
LMS N3 C2 H2 120.000 3.000
LMS N3 C2 N1 120.000 3.000
LMS H2 C2 N1 120.000 3.000
LMS C2 N1 C6 120.000 3.000
LMS N1 C6 N6 120.000 3.000
LMS N1 C6 C5 120.000 3.000
LMS N6 C6 C5 120.000 3.000
LMS C6 N6 H6N2 120.000 3.000
LMS C6 N6 H6N1 120.000 3.000
LMS H6N2 N6 H6N1 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
LMS var_1 O2P S N HN1 -113.570 20.000 1
LMS var_2 O2P S "O5'" "C5'" -171.497 20.000 1
LMS var_3 S "O5'" "C5'" "C4'" -179.994 20.000 1
LMS var_4 "O5'" "C5'" "C4'" "C3'" -175.673 20.000 3
LMS var_5 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
LMS var_6 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
LMS var_7 "C4'" "C3'" "O3'" HA 179.950 20.000 1
LMS var_8 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
LMS var_9 "C3'" "C2'" "O2'" HB -61.387 20.000 1
LMS var_10 "C3'" "C2'" "C1'" N9 150.000 20.000 3
LMS var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
LMS var_12 "C2'" "C1'" N9 C4 89.172 20.000 1
LMS CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
LMS CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
LMS CONST_3 N9 C4 C5 N7 0.000 0.000 0
LMS CONST_4 C4 C5 C6 N1 0.000 0.000 0
LMS CONST_5 C4 C5 N7 C8 0.000 0.000 0
LMS CONST_6 C5 N7 C8 N9 0.000 0.000 0
LMS CONST_7 N9 C4 N3 C2 180.000 0.000 0
LMS CONST_8 C4 N3 C2 N1 0.000 0.000 0
LMS CONST_9 N3 C2 N1 C6 0.000 0.000 0
LMS CONST_10 C2 N1 C6 N6 180.000 0.000 0
LMS CONST_11 N1 C6 N6 H6N1 -179.982 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
LMS chir_01 S N O1P O2P negativ
LMS chir_02 "C4'" "C5'" "O4'" "C3'" negativ
LMS chir_03 "C3'" "C4'" "O3'" "C2'" negativ
LMS chir_04 "C2'" "C3'" "O2'" "C1'" negativ
LMS chir_05 "C1'" N9 "O4'" "C2'" 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
LMS plan-1 N9 0.020
LMS plan-1 C8 0.020
LMS plan-1 C4 0.020
LMS plan-1 "C1'" 0.020
LMS plan-1 N7 0.020
LMS plan-1 H8 0.020
LMS plan-1 C5 0.020
LMS plan-1 C6 0.020
LMS plan-1 N1 0.020
LMS plan-1 C2 0.020
LMS plan-1 N3 0.020
LMS plan-1 N6 0.020
LMS plan-1 H2 0.020
LMS plan-1 H6N2 0.020
LMS plan-1 H6N1 0.020
LMS plan-2 N6 0.020
LMS plan-2 C6 0.020
LMS plan-2 H6N1 0.020
LMS plan-2 H6N2 0.020
LMS plan-3 N 0.020
LMS plan-3 S 0.020
LMS plan-3 HN1 0.020
LMS plan-3 HN2 0.020
# ------------------------------------------------------
|
