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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
DOT DOT '3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'' non-polymer 56 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DOT
#
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
DOT "O1'" O O -0.500 0.000 0.000 0.000
DOT "C'" C C 0.000 0.000 0.000 0.000
DOT "C1'" C CR6 0.000 0.000 0.000 0.000
DOT "C6'" C CR16 0.000 0.000 0.000 0.000
DOT "H6'" H H 0.000 0.000 0.000 0.000
DOT "C5'" C CR16 0.000 0.000 0.000 0.000
DOT "H5'" H H 0.000 0.000 0.000 0.000
DOT "C4'" C CR16 0.000 0.000 0.000 0.000
DOT "H4'" H H 0.000 0.000 0.000 0.000
DOT "C3'" C CR16 0.000 0.000 0.000 0.000
DOT "H3'" H H 0.000 0.000 0.000 0.000
DOT "C2'" C CR6 0.000 0.000 0.000 0.000
DOT "N2'" N NH2 0.000 0.000 0.000 0.000
DOT H2D H H 0.000 0.000 0.000 0.000
DOT H2B H H 0.000 0.000 0.000 0.000
DOT "O3'" O O2 -0.500 0.000 0.000 0.000
DOT C3B C CH1 0.000 0.000 0.000 0.000
DOT H3B H H 0.000 0.000 0.000 0.000
DOT C4B C CH1 0.000 0.000 0.000 0.000
DOT H4B H H 0.000 0.000 0.000 0.000
DOT C5B C CH2 0.000 0.000 0.000 0.000
DOT "H5'1" H H 0.000 0.000 0.000 0.000
DOT "H5'2" H H 0.000 0.000 0.000 0.000
DOT "O5'" O O2 0.000 0.000 0.000 0.000
DOT PA P P 0.000 0.000 0.000 0.000
DOT O1A O OP -0.500 0.000 0.000 0.000
DOT O2A O OP -0.500 0.000 0.000 0.000
DOT O3A O O2 0.000 0.000 0.000 0.000
DOT PB P P 0.000 0.000 0.000 0.000
DOT O1B O OP -0.500 0.000 0.000 0.000
DOT O2B O OP -0.500 0.000 0.000 0.000
DOT O3B O O2 0.000 0.000 0.000 0.000
DOT PG P P 0.000 0.000 0.000 0.000
DOT O3G O OP -0.666 0.000 0.000 0.000
DOT O2G O OP -0.666 0.000 0.000 0.000
DOT O1G O OP -0.666 0.000 0.000 0.000
DOT C2B C CH2 0.000 0.000 0.000 0.000
DOT "H2'1" H H 0.000 0.000 0.000 0.000
DOT "H2'2" H H 0.000 0.000 0.000 0.000
DOT C1B C CH1 0.000 0.000 0.000 0.000
DOT "H1'" H H 0.000 0.000 0.000 0.000
DOT "O4'" O O2 0.000 0.000 0.000 0.000
DOT N9 N NR5 0.000 0.000 0.000 0.000
DOT C4 C CR56 0.000 0.000 0.000 0.000
DOT C5 C CR56 0.000 0.000 0.000 0.000
DOT N7 N NRD5 0.000 0.000 0.000 0.000
DOT C8 C CR15 0.000 0.000 0.000 0.000
DOT H8 H H 0.000 0.000 0.000 0.000
DOT N3 N NRD6 0.000 0.000 0.000 0.000
DOT C2 C CR16 0.000 0.000 0.000 0.000
DOT H2 H H 0.000 0.000 0.000 0.000
DOT N1 N NRD6 0.000 0.000 0.000 0.000
DOT C6 C CR6 0.000 0.000 0.000 0.000
DOT N6 N NH2 0.000 0.000 0.000 0.000
DOT HN62 H H 0.000 0.000 0.000 0.000
DOT HN61 H H 0.000 0.000 0.000 0.000
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
DOT "O1'" n/a "C'" START
DOT "C'" "O1'" "O3'" .
DOT "C1'" "C'" "C6'" .
DOT "C6'" "C1'" "C5'" .
DOT "H6'" "C6'" . .
DOT "C5'" "C6'" "C4'" .
DOT "H5'" "C5'" . .
DOT "C4'" "C5'" "C3'" .
DOT "H4'" "C4'" . .
DOT "C3'" "C4'" "C2'" .
DOT "H3'" "C3'" . .
DOT "C2'" "C3'" "N2'" .
DOT "N2'" "C2'" H2B .
DOT H2D "N2'" . .
DOT H2B "N2'" . .
DOT "O3'" "C'" C3B .
DOT C3B "O3'" C2B .
DOT H3B C3B . .
DOT C4B C3B C5B .
DOT H4B C4B . .
DOT C5B C4B "O5'" .
DOT "H5'1" C5B . .
DOT "H5'2" C5B . .
DOT "O5'" C5B PA .
DOT PA "O5'" O3A .
DOT O1A PA . .
DOT O2A PA . .
DOT O3A PA PB .
DOT PB O3A O3B .
DOT O1B PB . .
DOT O2B PB . .
DOT O3B PB PG .
DOT PG O3B O1G .
DOT O3G PG . .
DOT O2G PG . .
DOT O1G PG . .
DOT C2B C3B C1B .
DOT "H2'1" C2B . .
DOT "H2'2" C2B . .
DOT C1B C2B N9 .
DOT "H1'" C1B . .
DOT "O4'" C1B . .
DOT N9 C1B C4 .
DOT C4 N9 N3 .
DOT C5 C4 N7 .
DOT N7 C5 C8 .
DOT C8 N7 H8 .
DOT H8 C8 . .
DOT N3 C4 C2 .
DOT C2 N3 N1 .
DOT H2 C2 . .
DOT N1 C2 C6 .
DOT C6 N1 N6 .
DOT N6 C6 HN61 .
DOT HN62 N6 . .
DOT HN61 N6 . END
DOT C4B "O4'" . ADD
DOT N9 C8 . ADD
DOT C5 C6 . ADD
DOT "C1'" "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
DOT O1G PG deloc 1.510 0.020
DOT O2G PG deloc 1.510 0.020
DOT O3G PG deloc 1.510 0.020
DOT PG O3B single 1.610 0.020
DOT O1B PB deloc 1.510 0.020
DOT O2B PB deloc 1.510 0.020
DOT O3B PB single 1.610 0.020
DOT PB O3A single 1.610 0.020
DOT O1A PA deloc 1.510 0.020
DOT O2A PA deloc 1.510 0.020
DOT O3A PA single 1.610 0.020
DOT PA "O5'" single 1.610 0.020
DOT "O5'" C5B single 1.426 0.020
DOT C5B C4B single 1.524 0.020
DOT "H5'1" C5B single 1.092 0.020
DOT "H5'2" C5B single 1.092 0.020
DOT C4B "O4'" single 1.426 0.020
DOT C4B C3B single 1.524 0.020
DOT H4B C4B single 1.099 0.020
DOT "O4'" C1B single 1.426 0.020
DOT C3B "O3'" single 1.426 0.020
DOT C2B C3B single 1.524 0.020
DOT H3B C3B single 1.099 0.020
DOT "O3'" "C'" deloc 1.454 0.020
DOT C1B C2B single 1.524 0.020
DOT "H2'1" C2B single 1.092 0.020
DOT "H2'2" C2B single 1.092 0.020
DOT N9 C1B single 1.485 0.020
DOT "H1'" C1B single 1.099 0.020
DOT N9 C8 single 1.337 0.020
DOT C4 N9 single 1.337 0.020
DOT C8 N7 double 1.350 0.020
DOT H8 C8 single 1.083 0.020
DOT N7 C5 single 1.350 0.020
DOT C5 C6 double 1.490 0.020
DOT C5 C4 single 1.490 0.020
DOT N6 C6 single 1.355 0.020
DOT C6 N1 single 1.350 0.020
DOT HN61 N6 single 1.010 0.020
DOT HN62 N6 single 1.010 0.020
DOT N1 C2 double 1.337 0.020
DOT C2 N3 single 1.337 0.020
DOT H2 C2 single 1.083 0.020
DOT N3 C4 double 1.355 0.020
DOT "C'" "O1'" deloc 1.220 0.020
DOT "C1'" "C'" single 1.500 0.020
DOT "C1'" "C2'" double 1.487 0.020
DOT "C6'" "C1'" single 1.390 0.020
DOT "N2'" "C2'" single 1.355 0.020
DOT "C2'" "C3'" single 1.390 0.020
DOT H2B "N2'" single 1.010 0.020
DOT H2D "N2'" single 1.010 0.020
DOT "C3'" "C4'" double 1.390 0.020
DOT "H3'" "C3'" single 1.083 0.020
DOT "C4'" "C5'" single 1.390 0.020
DOT "H4'" "C4'" single 1.083 0.020
DOT "C5'" "C6'" double 1.390 0.020
DOT "H5'" "C5'" single 1.083 0.020
DOT "H6'" "C6'" single 1.083 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
DOT "O1'" "C'" "C1'" 120.500 3.000
DOT "O1'" "C'" "O3'" 119.000 3.000
DOT "C1'" "C'" "O3'" 120.000 3.000
DOT "C'" "C1'" "C6'" 120.000 3.000
DOT "C'" "C1'" "C2'" 120.000 3.000
DOT "C6'" "C1'" "C2'" 120.000 3.000
DOT "C1'" "C6'" "H6'" 120.000 3.000
DOT "C1'" "C6'" "C5'" 120.000 3.000
DOT "H6'" "C6'" "C5'" 120.000 3.000
DOT "C6'" "C5'" "H5'" 120.000 3.000
DOT "C6'" "C5'" "C4'" 120.000 3.000
DOT "H5'" "C5'" "C4'" 120.000 3.000
DOT "C5'" "C4'" "H4'" 120.000 3.000
DOT "C5'" "C4'" "C3'" 120.000 3.000
DOT "H4'" "C4'" "C3'" 120.000 3.000
DOT "C4'" "C3'" "H3'" 120.000 3.000
DOT "C4'" "C3'" "C2'" 120.000 3.000
DOT "H3'" "C3'" "C2'" 120.000 3.000
DOT "C3'" "C2'" "N2'" 120.000 3.000
DOT "C3'" "C2'" "C1'" 120.000 3.000
DOT "N2'" "C2'" "C1'" 120.000 3.000
DOT "C2'" "N2'" H2D 120.000 3.000
DOT "C2'" "N2'" H2B 120.000 3.000
DOT H2D "N2'" H2B 120.000 3.000
DOT "C'" "O3'" C3B 111.800 3.000
DOT "O3'" C3B H3B 109.470 3.000
DOT "O3'" C3B C4B 109.470 3.000
DOT "O3'" C3B C2B 109.470 3.000
DOT H3B C3B C4B 108.340 3.000
DOT H3B C3B C2B 108.340 3.000
DOT C4B C3B C2B 111.000 3.000
DOT C3B C4B H4B 108.340 3.000
DOT C3B C4B C5B 111.000 3.000
DOT C3B C4B "O4'" 109.470 3.000
DOT H4B C4B C5B 108.340 3.000
DOT H4B C4B "O4'" 109.470 3.000
DOT C5B C4B "O4'" 109.470 3.000
DOT C4B C5B "H5'1" 109.470 3.000
DOT C4B C5B "H5'2" 109.470 3.000
DOT C4B C5B "O5'" 109.470 3.000
DOT "H5'1" C5B "H5'2" 107.900 3.000
DOT "H5'1" C5B "O5'" 109.470 3.000
DOT "H5'2" C5B "O5'" 109.470 3.000
DOT C5B "O5'" PA 120.500 3.000
DOT "O5'" PA O1A 108.200 3.000
DOT "O5'" PA O2A 108.200 3.000
DOT "O5'" PA O3A 102.600 3.000
DOT O1A PA O2A 119.900 3.000
DOT O1A PA O3A 108.200 3.000
DOT O2A PA O3A 108.200 3.000
DOT PA O3A PB 120.500 3.000
DOT O3A PB O1B 108.200 3.000
DOT O3A PB O2B 108.200 3.000
DOT O3A PB O3B 102.600 3.000
DOT O1B PB O2B 119.900 3.000
DOT O1B PB O3B 108.200 3.000
DOT O2B PB O3B 108.200 3.000
DOT PB O3B PG 120.500 3.000
DOT O3B PG O3G 108.200 3.000
DOT O3B PG O2G 108.200 3.000
DOT O3B PG O1G 108.200 3.000
DOT O3G PG O2G 119.900 3.000
DOT O3G PG O1G 119.900 3.000
DOT O2G PG O1G 119.900 3.000
DOT C3B C2B "H2'1" 109.470 3.000
DOT C3B C2B "H2'2" 109.470 3.000
DOT C3B C2B C1B 111.000 3.000
DOT "H2'1" C2B "H2'2" 107.900 3.000
DOT "H2'1" C2B C1B 109.470 3.000
DOT "H2'2" C2B C1B 109.470 3.000
DOT C2B C1B "H1'" 108.340 3.000
DOT C2B C1B "O4'" 109.470 3.000
DOT C2B C1B N9 109.470 3.000
DOT "H1'" C1B "O4'" 109.470 3.000
DOT "H1'" C1B N9 109.470 3.000
DOT "O4'" C1B N9 109.470 3.000
DOT C1B "O4'" C4B 111.800 3.000
DOT C1B N9 C4 126.000 3.000
DOT C1B N9 C8 126.000 3.000
DOT C4 N9 C8 108.000 3.000
DOT N9 C4 C5 108.000 3.000
DOT N9 C4 N3 132.000 3.000
DOT C5 C4 N3 120.000 3.000
DOT C4 C5 N7 108.000 3.000
DOT C4 C5 C6 120.000 3.000
DOT N7 C5 C6 132.000 3.000
DOT C5 N7 C8 108.000 3.000
DOT N7 C8 H8 126.000 3.000
DOT N7 C8 N9 108.000 3.000
DOT H8 C8 N9 126.000 3.000
DOT C4 N3 C2 120.000 3.000
DOT N3 C2 H2 120.000 3.000
DOT N3 C2 N1 120.000 3.000
DOT H2 C2 N1 120.000 3.000
DOT C2 N1 C6 120.000 3.000
DOT N1 C6 N6 120.000 3.000
DOT N1 C6 C5 120.000 3.000
DOT N6 C6 C5 120.000 3.000
DOT C6 N6 HN62 120.000 3.000
DOT C6 N6 HN61 120.000 3.000
DOT HN62 N6 HN61 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
DOT var_1 "O1'" "C'" "C1'" "C6'" 0.000 20.000 1
DOT CONST_1 "C'" "C1'" "C2'" "C3'" 0.000 0.000 0
DOT CONST_2 "C'" "C1'" "C6'" "C5'" 0.000 0.000 0
DOT CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
DOT CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
DOT CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
DOT CONST_6 "C4'" "C3'" "C2'" "N2'" 0.000 0.000 0
DOT CONST_7 "C3'" "C2'" "N2'" H2B 0.000 0.000 0
DOT var_2 "O1'" "C'" "O3'" C3B 0.000 20.000 1
DOT var_3 "C'" "O3'" C3B C2B 0.000 20.000 1
DOT var_4 "O3'" C3B C4B C5B 0.000 20.000 3
DOT var_5 C3B C4B "O4'" C1B 0.000 20.000 1
DOT var_6 C3B C4B C5B "O5'" 0.000 20.000 3
DOT var_7 C4B C5B "O5'" PA 0.000 20.000 1
DOT var_8 C5B "O5'" PA O3A 0.000 20.000 1
DOT var_9 "O5'" PA O3A PB 0.000 20.000 1
DOT var_10 PA O3A PB O3B 0.000 20.000 1
DOT var_11 O3A PB O3B PG 0.000 20.000 1
DOT var_12 PB O3B PG O1G 0.000 20.000 1
DOT var_13 "O3'" C3B C2B C1B 0.000 20.000 3
DOT var_14 C3B C2B C1B N9 0.000 20.000 3
DOT var_15 C2B C1B "O4'" C4B 0.000 20.000 1
DOT var_16 C2B C1B N9 C4 0.000 20.000 1
DOT CONST_8 C1B N9 C8 N7 0.000 0.000 0
DOT CONST_9 C1B N9 C4 N3 0.000 0.000 0
DOT CONST_10 N9 C4 C5 N7 0.000 0.000 0
DOT CONST_11 C4 C5 C6 N1 0.000 0.000 0
DOT CONST_12 C4 C5 N7 C8 0.000 0.000 0
DOT CONST_13 C5 N7 C8 N9 0.000 0.000 0
DOT CONST_14 N9 C4 N3 C2 0.000 0.000 0
DOT CONST_15 C4 N3 C2 N1 0.000 0.000 0
DOT CONST_16 N3 C2 N1 C6 0.000 0.000 0
DOT CONST_17 C2 N1 C6 N6 0.000 0.000 0
DOT CONST_18 N1 C6 N6 HN61 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
DOT chir_01 C4B C5B "O4'" C3B positiv
DOT chir_02 C3B C4B "O3'" C2B positiv
DOT chir_03 C1B "O4'" C2B N9 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
DOT plan-1 N9 0.020
DOT plan-1 C1B 0.020
DOT plan-1 C8 0.020
DOT plan-1 C4 0.020
DOT plan-1 N7 0.020
DOT plan-1 H8 0.020
DOT plan-1 C5 0.020
DOT plan-1 C6 0.020
DOT plan-1 N1 0.020
DOT plan-1 C2 0.020
DOT plan-1 N3 0.020
DOT plan-1 N6 0.020
DOT plan-1 H2 0.020
DOT plan-1 HN62 0.020
DOT plan-1 HN61 0.020
DOT plan-2 N6 0.020
DOT plan-2 C6 0.020
DOT plan-2 HN61 0.020
DOT plan-2 HN62 0.020
DOT plan-3 "C'" 0.020
DOT plan-3 "O3'" 0.020
DOT plan-3 "O1'" 0.020
DOT plan-3 "C1'" 0.020
DOT plan-4 "C1'" 0.020
DOT plan-4 "C'" 0.020
DOT plan-4 "C2'" 0.020
DOT plan-4 "C6'" 0.020
DOT plan-4 "C3'" 0.020
DOT plan-4 "C4'" 0.020
DOT plan-4 "C5'" 0.020
DOT plan-4 "N2'" 0.020
DOT plan-4 "H3'" 0.020
DOT plan-4 "H4'" 0.020
DOT plan-4 "H5'" 0.020
DOT plan-4 "H6'" 0.020
DOT plan-4 H2D 0.020
DOT plan-4 H2B 0.020
DOT plan-5 "N2'" 0.020
DOT plan-5 "C2'" 0.020
DOT plan-5 H2B 0.020
DOT plan-5 H2D 0.020
# ------------------------------------------------------
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