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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
LCA LCA '"[(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCA
#
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
LCA OXT O OP -0.666 0.000 0.000 0.000
LCA P P P 0.000 -0.721 -0.798 1.064
LCA O1P O OP -0.666 0.003 -2.107 1.290
LCA O2P O OP -0.666 -0.751 -0.009 2.355
LCA "O5'" O O2 0.000 -2.228 -1.096 0.583
LCA "C5'" C CH2 0.000 -2.857 0.172 0.388
LCA "H5'1" H H 0.000 -2.311 0.736 -0.372
LCA "H5'2" H H 0.000 -2.851 0.729 1.327
LCA "C4'" C CT 0.000 -4.301 -0.040 -0.073
LCA "C3'" C CH1 0.000 -5.161 1.242 -0.367
LCA "H3'" H H 0.000 -5.366 1.826 0.541
LCA "O3'" O OH1 0.000 -4.613 2.042 -1.417
LCA HB H H 0.000 -5.278 2.675 -1.719
LCA "O4'" O O2 0.000 -5.172 -0.760 0.845
LCA "C1'" C CH1 0.000 -6.523 -0.562 0.384
LCA "H1'" H H 0.000 -6.962 -1.520 0.071
LCA "C2'" C CH1 0.000 -6.408 0.403 -0.836
LCA "H2'1" H H 0.000 -7.311 0.969 -1.106
LCA "O2'" O O2 0.000 -5.816 -0.421 -1.879
LCA "C6'" C CH2 0.000 -4.494 -0.783 -1.432
LCA "H6'2" H H 0.000 -3.729 -0.456 -2.139
LCA "H6'1" H H 0.000 -4.406 -1.860 -1.275
LCA N9 N NR5 0.000 -7.335 0.047 1.439
LCA C4 C CR56 0.000 -8.692 -0.084 1.598
LCA N3 N NRD6 0.000 -9.655 -0.726 0.945
LCA C2 C CR16 0.000 -10.904 -0.656 1.355
LCA H2 H H 0.000 -11.665 -1.190 0.800
LCA N1 N NRD6 0.000 -11.264 0.039 2.417
LCA C6 C CR6 0.000 -10.370 0.712 3.133
LCA N6 N NH2 0.000 -10.757 1.439 4.246
LCA H62 H H 0.000 -10.071 1.951 4.792
LCA H61 H H 0.000 -11.731 1.468 4.530
LCA C5 C CR56 0.000 -9.025 0.675 2.732
LCA N7 N NRD5 0.000 -7.874 1.213 3.204
LCA C8 C CR15 0.000 -6.882 0.848 2.444
LCA H8 H H 0.000 -5.849 1.138 2.590
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
LCA OXT n/a P START
LCA P OXT "O5'" .
LCA O1P P . .
LCA O2P P . .
LCA "O5'" P "C5'" .
LCA "C5'" "O5'" "C4'" .
LCA "H5'1" "C5'" . .
LCA "H5'2" "C5'" . .
LCA "C4'" "C5'" "O4'" .
LCA "C3'" "C4'" "O3'" .
LCA "H3'" "C3'" . .
LCA "O3'" "C3'" HB .
LCA HB "O3'" . .
LCA "O4'" "C4'" "C1'" .
LCA "C1'" "O4'" N9 .
LCA "H1'" "C1'" . .
LCA "C2'" "C1'" "O2'" .
LCA "H2'1" "C2'" . .
LCA "O2'" "C2'" "C6'" .
LCA "C6'" "O2'" "H6'1" .
LCA "H6'2" "C6'" . .
LCA "H6'1" "C6'" . .
LCA N9 "C1'" C4 .
LCA C4 N9 N3 .
LCA N3 C4 C2 .
LCA C2 N3 N1 .
LCA H2 C2 . .
LCA N1 C2 C6 .
LCA C6 N1 C5 .
LCA N6 C6 H61 .
LCA H62 N6 . .
LCA H61 N6 . .
LCA C5 C6 N7 .
LCA N7 C5 C8 .
LCA C8 N7 H8 .
LCA H8 C8 . END
LCA "C3'" "C2'" . ADD
LCA "C6'" "C4'" . ADD
LCA N9 C8 . ADD
LCA C4 C5 . 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
LCA O1P P deloc 1.510 0.020
LCA "O5'" P single 1.610 0.020
LCA O2P P deloc 1.510 0.020
LCA P OXT deloc 1.510 0.020
LCA "C5'" "O5'" single 1.426 0.020
LCA "C4'" "C5'" single 1.524 0.020
LCA "H5'1" "C5'" single 1.092 0.020
LCA "H5'2" "C5'" single 1.092 0.020
LCA "C3'" "C2'" single 1.524 0.020
LCA "C3'" "C4'" single 1.524 0.020
LCA "O3'" "C3'" single 1.432 0.020
LCA "H3'" "C3'" single 1.099 0.020
LCA "C6'" "C4'" single 1.524 0.020
LCA "C6'" "O2'" single 1.426 0.020
LCA "H6'1" "C6'" single 1.092 0.020
LCA "H6'2" "C6'" single 1.092 0.020
LCA N9 C8 single 1.337 0.020
LCA C4 N9 single 1.337 0.020
LCA N9 "C1'" single 1.485 0.020
LCA C8 N7 double 1.350 0.020
LCA H8 C8 single 1.083 0.020
LCA C4 C5 double 1.490 0.020
LCA N3 C4 single 1.355 0.020
LCA N7 C5 single 1.350 0.020
LCA C5 C6 single 1.490 0.020
LCA N6 C6 single 1.355 0.020
LCA C6 N1 double 1.350 0.020
LCA "C2'" "C1'" single 1.524 0.020
LCA "O2'" "C2'" single 1.426 0.020
LCA "H2'1" "C2'" single 1.099 0.020
LCA H61 N6 single 1.010 0.020
LCA H62 N6 single 1.010 0.020
LCA "O4'" "C4'" single 1.426 0.020
LCA "C1'" "O4'" single 1.426 0.020
LCA "H1'" "C1'" single 1.099 0.020
LCA N1 C2 single 1.337 0.020
LCA C2 N3 double 1.337 0.020
LCA H2 C2 single 1.083 0.020
LCA HB "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
LCA OXT P O1P 119.900 3.000
LCA OXT P O2P 119.900 3.000
LCA OXT P "O5'" 108.200 3.000
LCA O1P P O2P 119.900 3.000
LCA O1P P "O5'" 108.200 3.000
LCA O2P P "O5'" 108.200 3.000
LCA P "O5'" "C5'" 120.500 3.000
LCA "O5'" "C5'" "H5'1" 109.470 3.000
LCA "O5'" "C5'" "H5'2" 109.470 3.000
LCA "O5'" "C5'" "C4'" 109.500 3.000
LCA "H5'1" "C5'" "H5'2" 107.900 3.000
LCA "H5'1" "C5'" "C4'" 109.470 3.000
LCA "H5'2" "C5'" "C4'" 109.470 3.000
LCA "C5'" "C4'" "C3'" 111.000 3.000
LCA "C5'" "C4'" "O4'" 109.470 3.000
LCA "C5'" "C4'" "C6'" 111.000 3.000
LCA "C3'" "C4'" "O4'" 109.470 3.000
LCA "C3'" "C4'" "C6'" 111.000 3.000
LCA "O4'" "C4'" "C6'" 109.470 3.000
LCA "C4'" "C3'" "H3'" 108.340 3.000
LCA "C4'" "C3'" "O3'" 109.470 3.000
LCA "C4'" "C3'" "C2'" 111.000 3.000
LCA "H3'" "C3'" "O3'" 109.470 3.000
LCA "H3'" "C3'" "C2'" 108.340 3.000
LCA "O3'" "C3'" "C2'" 109.470 3.000
LCA "C3'" "O3'" HB 109.470 3.000
LCA "C4'" "O4'" "C1'" 111.800 3.000
LCA "O4'" "C1'" "H1'" 109.470 3.000
LCA "O4'" "C1'" "C2'" 109.470 3.000
LCA "O4'" "C1'" N9 109.470 3.000
LCA "H1'" "C1'" "C2'" 108.340 3.000
LCA "H1'" "C1'" N9 109.470 3.000
LCA "C2'" "C1'" N9 109.470 3.000
LCA "C1'" "C2'" "H2'1" 108.340 3.000
LCA "C1'" "C2'" "O2'" 109.470 3.000
LCA "C1'" "C2'" "C3'" 111.000 3.000
LCA "H2'1" "C2'" "O2'" 109.470 3.000
LCA "H2'1" "C2'" "C3'" 108.340 3.000
LCA "O2'" "C2'" "C3'" 109.470 3.000
LCA "C2'" "O2'" "C6'" 111.800 3.000
LCA "O2'" "C6'" "H6'2" 109.470 3.000
LCA "O2'" "C6'" "H6'1" 109.470 3.000
LCA "O2'" "C6'" "C4'" 109.500 3.000
LCA "H6'2" "C6'" "H6'1" 107.900 3.000
LCA "H6'2" "C6'" "C4'" 109.470 3.000
LCA "H6'1" "C6'" "C4'" 109.470 3.000
LCA "C1'" N9 C4 126.000 3.000
LCA "C1'" N9 C8 126.000 3.000
LCA C4 N9 C8 108.000 3.000
LCA N9 C4 N3 132.000 3.000
LCA N9 C4 C5 108.000 3.000
LCA N3 C4 C5 120.000 3.000
LCA C4 N3 C2 120.000 3.000
LCA N3 C2 H2 120.000 3.000
LCA N3 C2 N1 120.000 3.000
LCA H2 C2 N1 120.000 3.000
LCA C2 N1 C6 120.000 3.000
LCA N1 C6 N6 120.000 3.000
LCA N1 C6 C5 120.000 3.000
LCA N6 C6 C5 120.000 3.000
LCA C6 N6 H62 120.000 3.000
LCA C6 N6 H61 120.000 3.000
LCA H62 N6 H61 120.000 3.000
LCA C6 C5 N7 132.000 3.000
LCA C6 C5 C4 120.000 3.000
LCA N7 C5 C4 108.000 3.000
LCA C5 N7 C8 108.000 3.000
LCA N7 C8 H8 126.000 3.000
LCA N7 C8 N9 108.000 3.000
LCA H8 C8 N9 126.000 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
LCA var_1 OXT P "O5'" "C5'" -60.055 20.000 1
LCA var_2 P "O5'" "C5'" "C4'" -179.975 20.000 1
LCA var_3 "O5'" "C5'" "C4'" "O4'" 61.027 20.000 1
LCA var_4 "C5'" "C4'" "C3'" "O3'" 60.000 20.000 1
LCA var_5 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
LCA var_6 "C4'" "C3'" "O3'" HB 165.167 20.000 1
LCA var_7 "C5'" "C4'" "O4'" "C1'" 180.000 20.000 1
LCA var_8 "C4'" "O4'" "C1'" N9 -120.000 20.000 1
LCA var_9 "O4'" "C1'" "C2'" "O2'" 60.000 20.000 3
LCA var_10 "C1'" "C2'" "O2'" "C6'" -64.396 20.000 1
LCA var_11 "C2'" "O2'" "C6'" "C4'" -3.369 20.000 1
LCA var_12 "O2'" "C6'" "C4'" "C5'" -158.918 20.000 1
LCA var_13 "O4'" "C1'" N9 C4 -152.661 20.000 1
LCA CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
LCA CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
LCA CONST_3 N9 C4 C5 C6 180.000 0.000 0
LCA CONST_4 N9 C4 N3 C2 180.000 0.000 0
LCA CONST_5 C4 N3 C2 N1 0.000 0.000 0
LCA CONST_6 N3 C2 N1 C6 0.000 0.000 0
LCA CONST_7 C2 N1 C6 C5 0.000 0.000 0
LCA CONST_8 N1 C6 N6 H61 -0.045 0.000 0
LCA CONST_9 N1 C6 C5 N7 180.000 0.000 0
LCA CONST_10 C6 C5 N7 C8 180.000 0.000 0
LCA CONST_11 C5 N7 C8 N9 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
LCA chir_01 "C3'" "C2'" "C4'" "O3'" negativ
LCA chir_02 "C2'" "C3'" "C1'" "O2'" positiv
LCA chir_03 "C4'" "C5'" "C3'" "C6'" negativ
LCA chir_04 "C1'" N9 "C2'" "O4'" 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
LCA plan-1 N9 0.020
LCA plan-1 C8 0.020
LCA plan-1 C4 0.020
LCA plan-1 "C1'" 0.020
LCA plan-1 N7 0.020
LCA plan-1 H8 0.020
LCA plan-1 C5 0.020
LCA plan-1 N3 0.020
LCA plan-1 C6 0.020
LCA plan-1 C2 0.020
LCA plan-1 N1 0.020
LCA plan-1 N6 0.020
LCA plan-1 H2 0.020
LCA plan-1 H62 0.020
LCA plan-1 H61 0.020
LCA plan-2 N6 0.020
LCA plan-2 C6 0.020
LCA plan-2 H61 0.020
LCA plan-2 H62 0.020
# ------------------------------------------------------
|
