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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
ABT ABT '. ' non-polymer 45 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABT
#
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
ABT "N5'" N NS -1.000 0.000 0.000 0.000
ABT "N4'" N N 1.000 0.000 0.000 0.000
ABT "N3'" N N 0.000 0.000 0.000 0.000
ABT "C3'" C CH1 0.000 0.000 0.000 0.000
ABT "H3'" H H 0.000 0.000 0.000 0.000
ABT "C2'" C CH2 0.000 0.000 0.000 0.000
ABT "H2'1" H H 0.000 0.000 0.000 0.000
ABT "H2'2" H H 0.000 0.000 0.000 0.000
ABT "C1'" C CH1 0.000 0.000 0.000 0.000
ABT "H1'" H H 0.000 0.000 0.000 0.000
ABT N1 N NR6 0.000 0.000 0.000 0.000
ABT C2 C CR6 0.000 0.000 0.000 0.000
ABT O2 O O 0.000 0.000 0.000 0.000
ABT N3 N NR16 0.000 0.000 0.000 0.000
ABT HN3 H H 0.000 0.000 0.000 0.000
ABT C4 C CR6 0.000 0.000 0.000 0.000
ABT O4 O O 0.000 0.000 0.000 0.000
ABT C5 C CR6 0.000 0.000 0.000 0.000
ABT C5A C CH3 0.000 0.000 0.000 0.000
ABT H53 H H 0.000 0.000 0.000 0.000
ABT H52 H H 0.000 0.000 0.000 0.000
ABT H51 H H 0.000 0.000 0.000 0.000
ABT C6 C CR16 0.000 0.000 0.000 0.000
ABT H6 H H 0.000 0.000 0.000 0.000
ABT "O4'" O O2 0.000 0.000 0.000 0.000
ABT "C4'" C CH1 0.000 0.000 0.000 0.000
ABT "H4'" H H 0.000 0.000 0.000 0.000
ABT "C5'" C CH2 0.000 0.000 0.000 0.000
ABT "H5'1" H H 0.000 0.000 0.000 0.000
ABT "H5'2" H H 0.000 0.000 0.000 0.000
ABT "O5'" O O2 0.000 0.000 0.000 0.000
ABT PA P P 0.000 0.000 0.000 0.000
ABT O2A O OH1 0.000 0.000 0.000 0.000
ABT HOA2 H H 0.000 0.000 0.000 0.000
ABT B1A B B 0.000 0.000 0.000 0.000
ABT HBA H H 0.000 0.000 0.000 0.000
ABT O3A O O2 0.000 0.000 0.000 0.000
ABT PB P P 0.000 0.000 0.000 0.000
ABT O1B O OP -0.500 0.000 0.000 0.000
ABT O2B O OP -0.500 0.000 0.000 0.000
ABT O3B O O2 0.000 0.000 0.000 0.000
ABT PG P P 0.000 0.000 0.000 0.000
ABT O1G O OP -0.666 0.000 0.000 0.000
ABT O2G O OP -0.666 0.000 0.000 0.000
ABT O3G O OP -0.666 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
ABT "N5'" n/a "N4'" START
ABT "N4'" "N5'" "N3'" .
ABT "N3'" "N4'" "C3'" .
ABT "C3'" "N3'" "C4'" .
ABT "H3'" "C3'" . .
ABT "C2'" "C3'" "C1'" .
ABT "H2'1" "C2'" . .
ABT "H2'2" "C2'" . .
ABT "C1'" "C2'" "O4'" .
ABT "H1'" "C1'" . .
ABT N1 "C1'" C2 .
ABT C2 N1 N3 .
ABT O2 C2 . .
ABT N3 C2 C4 .
ABT HN3 N3 . .
ABT C4 N3 C5 .
ABT O4 C4 . .
ABT C5 C4 C6 .
ABT C5A C5 H51 .
ABT H53 C5A . .
ABT H52 C5A . .
ABT H51 C5A . .
ABT C6 C5 H6 .
ABT H6 C6 . .
ABT "O4'" "C1'" . .
ABT "C4'" "C3'" "C5'" .
ABT "H4'" "C4'" . .
ABT "C5'" "C4'" "O5'" .
ABT "H5'1" "C5'" . .
ABT "H5'2" "C5'" . .
ABT "O5'" "C5'" PA .
ABT PA "O5'" O3A .
ABT O2A PA HOA2 .
ABT HOA2 O2A . .
ABT B1A PA HBA .
ABT HBA B1A . .
ABT O3A PA PB .
ABT PB O3A O3B .
ABT O1B PB . .
ABT O2B PB . .
ABT O3B PB PG .
ABT PG O3B O3G .
ABT O1G PG . .
ABT O2G PG . .
ABT O3G PG . END
ABT "C4'" "O4'" . ADD
ABT N1 C6 . 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
ABT O1G PG deloc 1.510 0.020
ABT O2G PG deloc 1.510 0.020
ABT O3G PG deloc 1.510 0.020
ABT PG O3B single 1.610 0.020
ABT O3B PB single 1.610 0.020
ABT O1B PB deloc 1.510 0.020
ABT O2B PB deloc 1.510 0.020
ABT PB O3A single 1.610 0.020
ABT O3A PA single 1.610 0.020
ABT B1A PA double 1.850 0.020
ABT O2A PA single 1.610 0.020
ABT PA "O5'" single 1.610 0.020
ABT HBA B1A single 1.133 0.020
ABT HOA2 O2A single 0.967 0.020
ABT "O5'" "C5'" single 1.426 0.020
ABT "C5'" "C4'" single 1.524 0.020
ABT "H5'1" "C5'" single 1.092 0.020
ABT "H5'2" "C5'" single 1.092 0.020
ABT "C4'" "O4'" single 1.426 0.020
ABT "C4'" "C3'" single 1.524 0.020
ABT "H4'" "C4'" single 1.099 0.020
ABT "O4'" "C1'" single 1.426 0.020
ABT N1 "C1'" single 1.465 0.020
ABT "C1'" "C2'" single 1.524 0.020
ABT "H1'" "C1'" single 1.099 0.020
ABT N1 C6 single 1.337 0.020
ABT C2 N1 single 1.410 0.020
ABT C6 C5 double 1.390 0.020
ABT H6 C6 single 1.083 0.020
ABT O2 C2 double 1.250 0.020
ABT N3 C2 single 1.337 0.020
ABT C4 N3 single 1.337 0.020
ABT HN3 N3 single 1.040 0.020
ABT O4 C4 double 1.250 0.020
ABT C5 C4 single 1.487 0.020
ABT C5A C5 single 1.506 0.020
ABT H51 C5A single 1.059 0.020
ABT H52 C5A single 1.059 0.020
ABT H53 C5A single 1.059 0.020
ABT "C2'" "C3'" single 1.524 0.020
ABT "H2'1" "C2'" single 1.092 0.020
ABT "H2'2" "C2'" single 1.092 0.020
ABT "C3'" "N3'" single 1.455 0.020
ABT "H3'" "C3'" single 1.099 0.020
ABT "N3'" "N4'" double 1.240 0.020
ABT "N4'" "N5'" double 1.295 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
ABT "N5'" "N4'" "N3'" 120.000 3.000
ABT "N4'" "N3'" "C3'" 120.000 3.000
ABT "N3'" "C3'" "H3'" 109.470 3.000
ABT "N3'" "C3'" "C2'" 105.000 3.000
ABT "N3'" "C3'" "C4'" 105.000 3.000
ABT "H3'" "C3'" "C2'" 108.340 3.000
ABT "H3'" "C3'" "C4'" 108.340 3.000
ABT "C2'" "C3'" "C4'" 111.000 3.000
ABT "C3'" "C2'" "H2'1" 109.470 3.000
ABT "C3'" "C2'" "H2'2" 109.470 3.000
ABT "C3'" "C2'" "C1'" 111.000 3.000
ABT "H2'1" "C2'" "H2'2" 107.900 3.000
ABT "H2'1" "C2'" "C1'" 109.470 3.000
ABT "H2'2" "C2'" "C1'" 109.470 3.000
ABT "C2'" "C1'" "H1'" 108.340 3.000
ABT "C2'" "C1'" N1 109.470 3.000
ABT "C2'" "C1'" "O4'" 109.470 3.000
ABT "H1'" "C1'" N1 109.470 3.000
ABT "H1'" "C1'" "O4'" 109.470 3.000
ABT N1 "C1'" "O4'" 109.470 3.000
ABT "C1'" N1 C2 120.000 3.000
ABT "C1'" N1 C6 120.000 3.000
ABT C2 N1 C6 120.000 3.000
ABT N1 C2 O2 120.000 3.000
ABT N1 C2 N3 120.000 3.000
ABT O2 C2 N3 120.000 3.000
ABT C2 N3 HN3 120.000 3.000
ABT C2 N3 C4 120.000 3.000
ABT HN3 N3 C4 120.000 3.000
ABT N3 C4 O4 120.000 3.000
ABT N3 C4 C5 120.000 3.000
ABT O4 C4 C5 120.000 3.000
ABT C4 C5 C5A 120.000 3.000
ABT C4 C5 C6 120.000 3.000
ABT C5A C5 C6 120.000 3.000
ABT C5 C5A H53 109.470 3.000
ABT C5 C5A H52 109.470 3.000
ABT C5 C5A H51 109.470 3.000
ABT H53 C5A H52 109.470 3.000
ABT H53 C5A H51 109.470 3.000
ABT H52 C5A H51 109.470 3.000
ABT C5 C6 H6 120.000 3.000
ABT C5 C6 N1 120.000 3.000
ABT H6 C6 N1 120.000 3.000
ABT "C1'" "O4'" "C4'" 111.800 3.000
ABT "C3'" "C4'" "H4'" 108.340 3.000
ABT "C3'" "C4'" "C5'" 111.000 3.000
ABT "C3'" "C4'" "O4'" 109.470 3.000
ABT "H4'" "C4'" "C5'" 108.340 3.000
ABT "H4'" "C4'" "O4'" 109.470 3.000
ABT "C5'" "C4'" "O4'" 109.470 3.000
ABT "C4'" "C5'" "H5'1" 109.470 3.000
ABT "C4'" "C5'" "H5'2" 109.470 3.000
ABT "C4'" "C5'" "O5'" 109.470 3.000
ABT "H5'1" "C5'" "H5'2" 107.900 3.000
ABT "H5'1" "C5'" "O5'" 109.470 3.000
ABT "H5'2" "C5'" "O5'" 109.470 3.000
ABT "C5'" "O5'" PA 120.500 3.000
ABT "O5'" PA O2A 109.500 3.000
ABT "O5'" PA B1A 109.500 3.000
ABT "O5'" PA O3A 102.600 3.000
ABT O2A PA B1A 109.500 3.000
ABT O2A PA O3A 109.500 3.000
ABT B1A PA O3A 109.500 3.000
ABT PA O2A HOA2 120.000 3.000
ABT PA B1A HBA 120.000 3.000
ABT PA O3A PB 120.500 3.000
ABT O3A PB O1B 108.200 3.000
ABT O3A PB O2B 108.200 3.000
ABT O3A PB O3B 102.600 3.000
ABT O1B PB O2B 119.900 3.000
ABT O1B PB O3B 108.200 3.000
ABT O2B PB O3B 108.200 3.000
ABT PB O3B PG 120.500 3.000
ABT O3B PG O1G 108.200 3.000
ABT O3B PG O2G 108.200 3.000
ABT O3B PG O3G 108.200 3.000
ABT O1G PG O2G 119.900 3.000
ABT O1G PG O3G 119.900 3.000
ABT O2G PG O3G 119.900 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
ABT CONST_1 "N5'" "N4'" "N3'" "C3'" 0.000 0.000 0
ABT var_1 "N4'" "N3'" "C3'" "C4'" 0.000 20.000 3
ABT var_2 "N3'" "C3'" "C2'" "C1'" 0.000 20.000 3
ABT var_3 "C3'" "C2'" "C1'" "O4'" 0.000 20.000 3
ABT var_4 "C2'" "C1'" N1 C2 0.000 20.000 1
ABT CONST_2 "C1'" N1 C6 C5 0.000 0.000 0
ABT CONST_3 "C1'" N1 C2 N3 0.000 0.000 0
ABT CONST_4 N1 C2 N3 C4 0.000 0.000 0
ABT CONST_5 C2 N3 C4 C5 0.000 0.000 0
ABT CONST_6 N3 C4 C5 C6 0.000 0.000 0
ABT var_5 C4 C5 C5A H51 0.000 20.000 1
ABT CONST_7 C4 C5 C6 N1 0.000 0.000 0
ABT var_6 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
ABT var_7 "N3'" "C3'" "C4'" "C5'" 0.000 20.000 3
ABT var_8 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
ABT var_9 "C3'" "C4'" "C5'" "O5'" 0.000 20.000 3
ABT var_10 "C4'" "C5'" "O5'" PA 0.000 20.000 1
ABT var_11 "C5'" "O5'" PA O3A 0.000 20.000 1
ABT var_12 "O5'" PA O2A HOA2 0.000 20.000 1
ABT var_13 "O5'" PA B1A HBA 0.000 20.000 1
ABT var_14 "O5'" PA O3A PB 0.000 20.000 1
ABT var_15 PA O3A PB O3B 0.000 20.000 1
ABT var_16 O3A PB O3B PG 0.000 20.000 1
ABT var_17 PB O3B PG O3G 0.000 20.000 1
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
ABT chir_01 "C4'" "C5'" "O4'" "C3'" positiv
ABT chir_02 "C1'" "O4'" N1 "C2'" positiv
ABT chir_03 "C3'" "C4'" "C2'" "N3'" 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
ABT plan-1 N1 0.020
ABT plan-1 "C1'" 0.020
ABT plan-1 C6 0.020
ABT plan-1 C2 0.020
ABT plan-1 N3 0.020
ABT plan-1 C4 0.020
ABT plan-1 C5 0.020
ABT plan-1 H6 0.020
ABT plan-1 O2 0.020
ABT plan-1 HN3 0.020
ABT plan-1 O4 0.020
ABT plan-1 C5A 0.020
ABT plan-2 "N3'" 0.020
ABT plan-2 "C3'" 0.020
ABT plan-2 "N4'" 0.020
ABT plan-2 "N5'" 0.020
# ------------------------------------------------------
|
