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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
LCG LCG '"[(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-' DNA 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCG
#
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
LCG OP3 O OP -0.666 0.000 0.000 0.000
LCG P P P 0.000 -1.033 -0.843 0.715
LCG OP1 O OP -0.666 -1.485 -0.131 1.971
LCG OP2 O OP -0.666 -0.425 -2.179 1.084
LCG "O5'" O O2 0.000 -2.299 -1.079 -0.252
LCG "C5'" C CH2 0.000 -2.826 0.211 -0.563
LCG "H5'" H H 0.000 -2.059 0.806 -1.063
LCG "H5''" H H 0.000 -3.129 0.712 0.359
LCG "C4'" C CT 0.000 -4.037 0.058 -1.485
LCG "O4'" O O2 0.000 -5.163 -0.695 -0.952
LCG "C1'" C CH1 0.000 -6.287 -0.441 -1.818
LCG "H1'" H H 0.000 -6.600 -1.369 -2.317
LCG "C2'" C CH1 0.000 -5.775 0.592 -2.868
LCG "H2'" H H 0.000 -6.537 1.192 -3.384
LCG "O2'" O O2 0.000 -4.873 -0.183 -3.709
LCG "C6'" C CH2 0.000 -3.774 -0.599 -2.876
LCG "H6'2" H H 0.000 -2.818 -0.248 -3.271
LCG "H6'1" H H 0.000 -3.744 -1.685 -2.767
LCG N9 N NR5 0.000 -7.400 0.123 -1.052
LCG C4 C CR56 0.000 -8.730 0.013 -1.356
LCG N3 N NRD6 0.000 -9.415 -0.577 -2.342
LCG C2 C CR6 0.000 -10.728 -0.520 -2.385
LCG N2 N NH2 0.000 -11.388 -1.141 -3.416
LCG H22 H H 0.000 -12.399 -1.110 -3.468
LCG H21 H H 0.000 -10.868 -1.634 -4.132
LCG N1 N NR16 0.000 -11.452 0.142 -1.440
LCG H1 H H 0.000 -12.489 0.175 -1.512
LCG C6 C CR6 0.000 -10.830 0.755 -0.411
LCG O6 O O 0.000 -11.468 1.345 0.444
LCG C5 C CR56 0.000 -9.417 0.702 -0.351
LCG N7 N NRD5 0.000 -8.489 1.194 0.506
LCG C8 C CR15 0.000 -7.302 0.854 0.095
LCG H8 H H 0.000 -6.374 1.114 0.591
LCG "C3'" C CH1 0.000 -4.751 1.373 -1.966
LCG "H3'" H H 0.000 -5.244 1.908 -1.141
LCG "O3'" O OH1 0.000 -3.886 2.222 -2.725
LCG "HO3'" H H 0.000 -4.451 2.869 -3.169
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
LCG OP3 n/a P START
LCG P OP3 "O5'" .
LCG OP1 P . .
LCG OP2 P . .
LCG "O5'" P "C5'" .
LCG "C5'" "O5'" "C4'" .
LCG "H5'" "C5'" . .
LCG "H5''" "C5'" . .
LCG "C4'" "C5'" "C3'" .
LCG "O4'" "C4'" "C1'" .
LCG "C1'" "O4'" N9 .
LCG "H1'" "C1'" . .
LCG "C2'" "C1'" "O2'" .
LCG "H2'" "C2'" . .
LCG "O2'" "C2'" "C6'" .
LCG "C6'" "O2'" "H6'1" .
LCG "H6'2" "C6'" . .
LCG "H6'1" "C6'" . .
LCG N9 "C1'" C4 .
LCG C4 N9 N3 .
LCG N3 C4 C2 .
LCG C2 N3 N1 .
LCG N2 C2 H21 .
LCG H22 N2 . .
LCG H21 N2 . .
LCG N1 C2 C6 .
LCG H1 N1 . .
LCG C6 N1 C5 .
LCG O6 C6 . .
LCG C5 C6 N7 .
LCG N7 C5 C8 .
LCG C8 N7 H8 .
LCG H8 C8 . .
LCG "C3'" "C4'" "O3'" .
LCG "H3'" "C3'" . .
LCG "O3'" "C3'" . END
LCG "HO3'" "O3'" . .
LCG "C3'" "C2'" . ADD
LCG "C6'" "C4'" . ADD
LCG N9 C8 . ADD
LCG 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
LCG OP1 P deloc 1.510 0.020
LCG "O5'" P single 1.610 0.020
LCG OP2 P deloc 1.510 0.020
LCG P OP3 deloc 1.510 0.020
LCG "C5'" "O5'" single 1.426 0.020
LCG "C4'" "C5'" single 1.524 0.020
LCG "H5'" "C5'" single 1.092 0.020
LCG "H5''" "C5'" single 1.092 0.020
LCG "C3'" "C2'" single 1.524 0.020
LCG "C3'" "C4'" single 1.524 0.020
LCG "O3'" "C3'" single 1.432 0.020
LCG "H3'" "C3'" single 1.099 0.020
LCG "C6'" "C4'" single 1.524 0.020
LCG "C6'" "O2'" single 1.426 0.020
LCG "H6'1" "C6'" single 1.092 0.020
LCG "H6'2" "C6'" single 1.092 0.020
LCG N9 C8 single 1.337 0.020
LCG C4 N9 single 1.337 0.020
LCG N9 "C1'" single 1.485 0.020
LCG C8 N7 double 1.350 0.020
LCG H8 C8 single 1.083 0.020
LCG C4 C5 double 1.490 0.020
LCG N3 C4 single 1.355 0.020
LCG N7 C5 single 1.350 0.020
LCG C5 C6 single 1.490 0.020
LCG O6 C6 double 1.250 0.020
LCG C6 N1 single 1.337 0.020
LCG "C2'" "C1'" single 1.524 0.020
LCG "O2'" "C2'" single 1.426 0.020
LCG "H2'" "C2'" single 1.099 0.020
LCG "O4'" "C4'" single 1.426 0.020
LCG "C1'" "O4'" single 1.426 0.020
LCG "H1'" "C1'" single 1.099 0.020
LCG N1 C2 single 1.337 0.020
LCG N2 C2 single 1.355 0.020
LCG C2 N3 double 1.350 0.020
LCG H1 N1 single 1.040 0.020
LCG H21 N2 single 1.010 0.020
LCG H22 N2 single 1.010 0.020
LCG "HO3'" "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
LCG OP3 P OP1 119.900 3.000
LCG OP3 P OP2 119.900 3.000
LCG OP3 P "O5'" 108.200 3.000
LCG OP1 P OP2 119.900 3.000
LCG OP1 P "O5'" 108.200 3.000
LCG OP2 P "O5'" 108.200 3.000
LCG P "O5'" "C5'" 120.500 3.000
LCG "O5'" "C5'" "H5'" 109.470 3.000
LCG "O5'" "C5'" "H5''" 109.470 3.000
LCG "O5'" "C5'" "C4'" 109.500 3.000
LCG "H5'" "C5'" "H5''" 107.900 3.000
LCG "H5'" "C5'" "C4'" 109.470 3.000
LCG "H5''" "C5'" "C4'" 109.470 3.000
LCG "C5'" "C4'" "O4'" 109.470 3.000
LCG "C5'" "C4'" "C3'" 111.000 3.000
LCG "C5'" "C4'" "C6'" 111.000 3.000
LCG "O4'" "C4'" "C3'" 109.470 3.000
LCG "O4'" "C4'" "C6'" 109.470 3.000
LCG "C3'" "C4'" "C6'" 111.000 3.000
LCG "C4'" "O4'" "C1'" 111.800 3.000
LCG "O4'" "C1'" "H1'" 109.470 3.000
LCG "O4'" "C1'" "C2'" 109.470 3.000
LCG "O4'" "C1'" N9 109.470 3.000
LCG "H1'" "C1'" "C2'" 108.340 3.000
LCG "H1'" "C1'" N9 109.470 3.000
LCG "C2'" "C1'" N9 109.470 3.000
LCG "C1'" "C2'" "H2'" 108.340 3.000
LCG "C1'" "C2'" "O2'" 109.470 3.000
LCG "C1'" "C2'" "C3'" 111.000 3.000
LCG "H2'" "C2'" "O2'" 109.470 3.000
LCG "H2'" "C2'" "C3'" 108.340 3.000
LCG "O2'" "C2'" "C3'" 109.470 3.000
LCG "C2'" "O2'" "C6'" 111.800 3.000
LCG "O2'" "C6'" "H6'2" 109.470 3.000
LCG "O2'" "C6'" "H6'1" 109.470 3.000
LCG "O2'" "C6'" "C4'" 109.500 3.000
LCG "H6'2" "C6'" "H6'1" 107.900 3.000
LCG "H6'2" "C6'" "C4'" 109.470 3.000
LCG "H6'1" "C6'" "C4'" 109.470 3.000
LCG "C1'" N9 C4 126.000 3.000
LCG "C1'" N9 C8 126.000 3.000
LCG C4 N9 C8 108.000 3.000
LCG N9 C4 N3 132.000 3.000
LCG N9 C4 C5 108.000 3.000
LCG N3 C4 C5 120.000 3.000
LCG C4 N3 C2 120.000 3.000
LCG N3 C2 N2 120.000 3.000
LCG N3 C2 N1 120.000 3.000
LCG N2 C2 N1 120.000 3.000
LCG C2 N2 H22 120.000 3.000
LCG C2 N2 H21 120.000 3.000
LCG H22 N2 H21 120.000 3.000
LCG C2 N1 H1 120.000 3.000
LCG C2 N1 C6 120.000 3.000
LCG H1 N1 C6 120.000 3.000
LCG N1 C6 O6 120.000 3.000
LCG N1 C6 C5 120.000 3.000
LCG O6 C6 C5 120.000 3.000
LCG C6 C5 N7 132.000 3.000
LCG C6 C5 C4 120.000 3.000
LCG N7 C5 C4 108.000 3.000
LCG C5 N7 C8 108.000 3.000
LCG N7 C8 H8 126.000 3.000
LCG N7 C8 N9 108.000 3.000
LCG H8 C8 N9 126.000 3.000
LCG "C4'" "C3'" "H3'" 108.340 3.000
LCG "C4'" "C3'" "O3'" 109.470 3.000
LCG "C4'" "C3'" "C2'" 111.000 3.000
LCG "H3'" "C3'" "O3'" 109.470 3.000
LCG "H3'" "C3'" "C2'" 108.340 3.000
LCG "O3'" "C3'" "C2'" 109.470 3.000
LCG "C3'" "O3'" "HO3'" 109.470 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
LCG var_1 OP3 P "O5'" "C5'" -60.025 20.000 1
LCG var_2 P "O5'" "C5'" "C4'" 179.977 20.000 1
LCG var_3 "O5'" "C5'" "C4'" "C3'" -178.968 20.000 1
LCG var_4 "C5'" "C4'" "O4'" "C1'" 180.000 20.000 1
LCG var_5 "C4'" "O4'" "C1'" N9 -120.000 20.000 1
LCG var_6 "O4'" "C1'" "C2'" "O2'" 60.000 20.000 3
LCG var_7 "C1'" "C2'" "O2'" "C6'" -64.458 20.000 1
LCG var_8 "C2'" "O2'" "C6'" "C4'" -3.327 20.000 1
LCG var_9 "O2'" "C6'" "C4'" "C5'" -158.944 20.000 1
LCG var_10 "O4'" "C1'" N9 C4 -152.709 20.000 1
LCG CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
LCG CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
LCG CONST_3 N9 C4 C5 C6 180.000 0.000 0
LCG CONST_4 N9 C4 N3 C2 180.000 0.000 0
LCG CONST_5 C4 N3 C2 N1 0.000 0.000 0
LCG CONST_6 N3 C2 N2 H21 -0.042 0.000 0
LCG CONST_7 N3 C2 N1 C6 0.000 0.000 0
LCG CONST_8 C2 N1 C6 C5 0.000 0.000 0
LCG CONST_9 N1 C6 C5 N7 180.000 0.000 0
LCG CONST_10 C6 C5 N7 C8 180.000 0.000 0
LCG CONST_11 C5 N7 C8 N9 0.000 0.000 0
LCG var_11 "C5'" "C4'" "C3'" "O3'" 60.000 20.000 1
LCG var_12 "C4'" "C3'" "C2'" "C1'" 60.000 20.000 3
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
LCG chir_01 "C3'" "C2'" "C4'" "O3'" negativ
LCG chir_02 "C2'" "C3'" "C1'" "O2'" positiv
LCG chir_03 "C4'" "C5'" "C3'" "C6'" negativ
LCG 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
LCG plan-1 N9 0.020
LCG plan-1 C8 0.020
LCG plan-1 C4 0.020
LCG plan-1 "C1'" 0.020
LCG plan-1 N7 0.020
LCG plan-1 H8 0.020
LCG plan-1 C5 0.020
LCG plan-1 N3 0.020
LCG plan-1 C6 0.020
LCG plan-1 C2 0.020
LCG plan-1 N1 0.020
LCG plan-1 O6 0.020
LCG plan-1 N2 0.020
LCG plan-1 H1 0.020
LCG plan-1 H22 0.020
LCG plan-1 H21 0.020
LCG plan-2 N2 0.020
LCG plan-2 C2 0.020
LCG plan-2 H21 0.020
LCG plan-2 H22 0.020
# ------------------------------------------------------
|
