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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
ABG ABG '. ' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABG
#
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
ABG O2A O OP -0.500 0.000 0.000 0.000
ABG PA P P 0.000 -1.449 -0.193 0.249
ABG O1A O OP -0.500 -1.659 -0.586 1.664
ABG O3A O O2 0.000 -2.011 -1.350 -0.718
ABG PB P P 0.000 -1.976 -2.959 -0.675
ABG O1B O O 0.000 -2.655 -3.435 0.551
ABG O2B O OH1 0.000 -0.447 -3.464 -0.671
ABG H2B H H 0.000 0.139 -3.237 -1.407
ABG C3B C CH2 0.000 -2.831 -3.625 -2.141
ABG H3B2 H H 0.000 -2.330 -3.274 -3.045
ABG H3B1 H H 0.000 -3.868 -3.282 -2.144
ABG PG P P 0.000 -2.793 -5.447 -2.091
ABG O2G O OH1 0.000 -1.264 -5.952 -2.087
ABG H2G H H 0.000 -0.678 -5.725 -2.823
ABG O3G O OH1 0.000 -3.548 -6.035 -3.386
ABG H3G H H 0.000 -3.617 -6.991 -3.512
ABG O1G O O 0.000 -3.471 -5.922 -0.865
ABG "O5'" O O2 0.000 -2.233 1.182 -0.047
ABG "C5'" C CH2 0.000 -2.036 2.371 0.720
ABG "H5'2" H H 0.000 -0.990 2.677 0.653
ABG "H5'1" H H 0.000 -2.291 2.176 1.764
ABG "C4'" C CH1 0.000 -2.932 3.484 0.174
ABG "H4'" H H 0.000 -2.747 3.620 -0.900
ABG "C3'" C CH1 0.000 -2.650 4.800 0.926
ABG "H3'" H H 0.000 -1.906 4.639 1.719
ABG "O3'" O OH1 0.000 -2.203 5.809 0.018
ABG H3O1 H H 0.000 -2.031 6.626 0.505
ABG "C2'" C CH1 0.000 -4.017 5.189 1.538
ABG "H2'" H H 0.000 -4.084 4.865 2.586
ABG "O2'" O OH1 0.000 -4.246 6.595 1.424
ABG H2O1 H H 0.000 -3.618 7.070 1.985
ABG "C1'" C CH1 0.000 -5.009 4.394 0.649
ABG "H1'" H H 0.000 -5.201 4.929 -0.291
ABG "O4'" O O2 0.000 -4.313 3.154 0.396
ABG N9 N NR5 0.000 -6.261 4.146 1.367
ABG C8 C CR15 0.000 -6.547 3.058 2.138
ABG H8 H H 0.000 -5.874 2.228 2.316
ABG N7 N NRD5 0.000 -7.748 3.165 2.630
ABG C5 C CR56 0.000 -8.310 4.319 2.199
ABG C4 C CR56 0.000 -7.363 4.963 1.384
ABG C6 C CR6 0.000 -9.553 4.945 2.391
ABG N6 N NH2 0.000 -10.525 4.360 3.184
ABG H61 H H 0.000 -10.352 3.468 3.638
ABG H62 H H 0.000 -11.422 4.815 3.321
ABG N1 N NRD6 0.000 -9.774 6.112 1.796
ABG C2 C CR16 0.000 -8.852 6.679 1.039
ABG H2 H H 0.000 -9.073 7.631 0.572
ABG N3 N NRD6 0.000 -7.674 6.130 0.830
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
ABG O2A n/a PA START
ABG PA O2A "O5'" .
ABG O1A PA . .
ABG O3A PA PB .
ABG PB O3A C3B .
ABG O1B PB . .
ABG O2B PB H2B .
ABG H2B O2B . .
ABG C3B PB PG .
ABG H3B2 C3B . .
ABG H3B1 C3B . .
ABG PG C3B O1G .
ABG O2G PG H2G .
ABG H2G O2G . .
ABG O3G PG H3G .
ABG H3G O3G . .
ABG O1G PG . .
ABG "O5'" PA "C5'" .
ABG "C5'" "O5'" "C4'" .
ABG "H5'2" "C5'" . .
ABG "H5'1" "C5'" . .
ABG "C4'" "C5'" "C3'" .
ABG "H4'" "C4'" . .
ABG "C3'" "C4'" "C2'" .
ABG "H3'" "C3'" . .
ABG "O3'" "C3'" H3O1 .
ABG H3O1 "O3'" . .
ABG "C2'" "C3'" "C1'" .
ABG "H2'" "C2'" . .
ABG "O2'" "C2'" H2O1 .
ABG H2O1 "O2'" . .
ABG "C1'" "C2'" N9 .
ABG "H1'" "C1'" . .
ABG "O4'" "C1'" . .
ABG N9 "C1'" C8 .
ABG C8 N9 N7 .
ABG H8 C8 . .
ABG N7 C8 C5 .
ABG C5 N7 C6 .
ABG C4 C5 . .
ABG C6 C5 N1 .
ABG N6 C6 H62 .
ABG H61 N6 . .
ABG H62 N6 . .
ABG N1 C6 C2 .
ABG C2 N1 N3 .
ABG H2 C2 . .
ABG N3 C2 . END
ABG "C4'" "O4'" . ADD
ABG N9 C4 . ADD
ABG C4 N3 . 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
ABG O1G PG double 1.480 0.020
ABG O2G PG single 1.610 0.020
ABG O3G PG single 1.610 0.020
ABG PG C3B single 1.812 0.020
ABG H2G O2G single 0.967 0.020
ABG H3G O3G single 0.967 0.020
ABG C3B PB single 1.812 0.020
ABG H3B2 C3B single 1.092 0.020
ABG H3B1 C3B single 1.092 0.020
ABG O1B PB double 1.480 0.020
ABG O2B PB single 1.610 0.020
ABG PB O3A single 1.610 0.020
ABG H2B O2B single 0.967 0.020
ABG O3A PA single 1.610 0.020
ABG O1A PA deloc 1.510 0.020
ABG PA O2A deloc 1.510 0.020
ABG "O5'" PA single 1.610 0.020
ABG "C5'" "O5'" single 1.426 0.020
ABG "C4'" "C5'" single 1.524 0.020
ABG "H5'2" "C5'" single 1.092 0.020
ABG "H5'1" "C5'" single 1.092 0.020
ABG "C4'" "O4'" single 1.426 0.020
ABG "C3'" "C4'" single 1.524 0.020
ABG "H4'" "C4'" single 1.099 0.020
ABG "O4'" "C1'" single 1.426 0.020
ABG N9 "C1'" single 1.485 0.020
ABG "C1'" "C2'" single 1.524 0.020
ABG "H1'" "C1'" single 1.099 0.020
ABG N9 C4 single 1.337 0.020
ABG C8 N9 single 1.337 0.020
ABG C4 N3 double 1.355 0.020
ABG C4 C5 single 1.490 0.020
ABG N3 C2 single 1.337 0.020
ABG C2 N1 double 1.337 0.020
ABG H2 C2 single 1.083 0.020
ABG N1 C6 single 1.350 0.020
ABG N6 C6 single 1.355 0.020
ABG C6 C5 double 1.490 0.020
ABG H62 N6 single 1.010 0.020
ABG H61 N6 single 1.010 0.020
ABG C5 N7 single 1.350 0.020
ABG N7 C8 double 1.350 0.020
ABG H8 C8 single 1.083 0.020
ABG "O2'" "C2'" single 1.432 0.020
ABG "C2'" "C3'" single 1.524 0.020
ABG "H2'" "C2'" single 1.099 0.020
ABG H2O1 "O2'" single 0.967 0.020
ABG "O3'" "C3'" single 1.432 0.020
ABG "H3'" "C3'" single 1.099 0.020
ABG H3O1 "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
ABG O2A PA O1A 119.900 3.000
ABG O2A PA O3A 108.200 3.000
ABG O2A PA "O5'" 108.200 3.000
ABG O1A PA O3A 108.200 3.000
ABG O1A PA "O5'" 108.200 3.000
ABG O3A PA "O5'" 102.600 3.000
ABG PA O3A PB 120.500 3.000
ABG O3A PB O1B 109.500 3.000
ABG O3A PB O2B 109.500 3.000
ABG O3A PB C3B 109.500 3.000
ABG O1B PB O2B 109.500 3.000
ABG O1B PB C3B 109.500 3.000
ABG O2B PB C3B 109.500 3.000
ABG PB O2B H2B 120.000 3.000
ABG PB C3B H3B2 109.500 3.000
ABG PB C3B H3B1 109.500 3.000
ABG PB C3B PG 109.500 3.000
ABG H3B2 C3B H3B1 107.900 3.000
ABG H3B2 C3B PG 109.500 3.000
ABG H3B1 C3B PG 109.500 3.000
ABG C3B PG O3G 109.500 3.000
ABG C3B PG O2G 109.500 3.000
ABG C3B PG O1G 109.500 3.000
ABG O3G PG O2G 109.500 3.000
ABG O3G PG O1G 109.500 3.000
ABG O2G PG O1G 109.500 3.000
ABG PG O3G H3G 120.000 3.000
ABG PG O2G H2G 120.000 3.000
ABG PA "O5'" "C5'" 120.500 3.000
ABG "O5'" "C5'" "H5'2" 109.470 3.000
ABG "O5'" "C5'" "H5'1" 109.470 3.000
ABG "O5'" "C5'" "C4'" 109.470 3.000
ABG "H5'2" "C5'" "H5'1" 107.900 3.000
ABG "H5'2" "C5'" "C4'" 109.470 3.000
ABG "H5'1" "C5'" "C4'" 109.470 3.000
ABG "C5'" "C4'" "H4'" 108.340 3.000
ABG "C5'" "C4'" "C3'" 111.000 3.000
ABG "C5'" "C4'" "O4'" 109.470 3.000
ABG "H4'" "C4'" "C3'" 108.340 3.000
ABG "H4'" "C4'" "O4'" 109.470 3.000
ABG "C3'" "C4'" "O4'" 109.470 3.000
ABG "C4'" "C3'" "H3'" 108.340 3.000
ABG "C4'" "C3'" "O3'" 109.470 3.000
ABG "C4'" "C3'" "C2'" 111.000 3.000
ABG "H3'" "C3'" "O3'" 109.470 3.000
ABG "H3'" "C3'" "C2'" 108.340 3.000
ABG "O3'" "C3'" "C2'" 109.470 3.000
ABG "C3'" "O3'" H3O1 109.470 3.000
ABG "C3'" "C2'" "H2'" 108.340 3.000
ABG "C3'" "C2'" "O2'" 109.470 3.000
ABG "C3'" "C2'" "C1'" 111.000 3.000
ABG "H2'" "C2'" "O2'" 109.470 3.000
ABG "H2'" "C2'" "C1'" 108.340 3.000
ABG "O2'" "C2'" "C1'" 109.470 3.000
ABG "C2'" "O2'" H2O1 109.470 3.000
ABG "C2'" "C1'" "H1'" 108.340 3.000
ABG "C2'" "C1'" "O4'" 109.470 3.000
ABG "C2'" "C1'" N9 109.470 3.000
ABG "H1'" "C1'" "O4'" 109.470 3.000
ABG "H1'" "C1'" N9 109.470 3.000
ABG "O4'" "C1'" N9 109.470 3.000
ABG "C1'" "O4'" "C4'" 111.800 3.000
ABG "C1'" N9 C8 126.000 3.000
ABG "C1'" N9 C4 126.000 3.000
ABG C8 N9 C4 108.000 3.000
ABG N9 C8 H8 126.000 3.000
ABG N9 C8 N7 108.000 3.000
ABG H8 C8 N7 126.000 3.000
ABG C8 N7 C5 108.000 3.000
ABG N7 C5 C4 108.000 3.000
ABG N7 C5 C6 132.000 3.000
ABG C4 C5 C6 120.000 3.000
ABG C5 C4 N9 108.000 3.000
ABG C5 C4 N3 120.000 3.000
ABG N9 C4 N3 132.000 3.000
ABG C5 C6 N6 120.000 3.000
ABG C5 C6 N1 120.000 3.000
ABG N6 C6 N1 120.000 3.000
ABG C6 N6 H61 120.000 3.000
ABG C6 N6 H62 120.000 3.000
ABG H61 N6 H62 120.000 3.000
ABG C6 N1 C2 120.000 3.000
ABG N1 C2 H2 120.000 3.000
ABG N1 C2 N3 120.000 3.000
ABG H2 C2 N3 120.000 3.000
ABG C2 N3 C4 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
ABG var_1 O2A PA O3A PB 79.955 20.000 1
ABG var_2 PA O3A PB C3B -179.945 20.000 1
ABG var_3 O3A PB O2B H2B -59.985 20.000 1
ABG var_4 O3A PB C3B PG -179.969 20.000 1
ABG var_5 PB C3B PG O1G 59.932 20.000 1
ABG var_6 C3B PG O3G H3G 179.988 20.000 1
ABG var_7 C3B PG O2G H2G -59.966 20.000 1
ABG var_8 O2A PA "O5'" "C5'" -64.968 20.000 1
ABG var_9 PA "O5'" "C5'" "C4'" 179.982 20.000 1
ABG var_10 "O5'" "C5'" "C4'" "C3'" -175.750 20.000 3
ABG var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ABG var_12 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
ABG var_13 "C4'" "C3'" "O3'" H3O1 -179.949 20.000 1
ABG var_14 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
ABG var_15 "C3'" "C2'" "O2'" H2O1 -67.286 20.000 1
ABG var_16 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ABG var_17 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ABG var_18 "C2'" "C1'" N9 C8 -90.821 20.000 1
ABG CONST_1 "C1'" N9 C4 C5 180.000 0.000 0
ABG CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
ABG CONST_3 N9 C8 N7 C5 0.000 0.000 0
ABG CONST_4 C8 N7 C5 C6 180.000 0.000 0
ABG CONST_5 N7 C5 C4 N9 0.000 0.000 0
ABG CONST_6 C5 C4 N3 C2 0.000 0.000 0
ABG CONST_7 N7 C5 C6 N1 180.000 0.000 0
ABG CONST_8 C5 C6 N6 H62 -179.997 0.000 0
ABG CONST_9 C5 C6 N1 C2 0.000 0.000 0
ABG CONST_10 C6 N1 C2 N3 0.000 0.000 0
ABG CONST_11 N1 C2 N3 C4 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
ABG chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ABG chir_02 "C1'" "O4'" N9 "C2'" negativ
ABG chir_03 "C2'" "C1'" "O2'" "C3'" positiv
ABG chir_04 "C3'" "C4'" "C2'" "O3'" 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
ABG plan-1 N9 0.020
ABG plan-1 "C1'" 0.020
ABG plan-1 C4 0.020
ABG plan-1 C8 0.020
ABG plan-1 N7 0.020
ABG plan-1 N3 0.020
ABG plan-1 C5 0.020
ABG plan-1 C2 0.020
ABG plan-1 N1 0.020
ABG plan-1 C6 0.020
ABG plan-1 H2 0.020
ABG plan-1 N6 0.020
ABG plan-1 H8 0.020
ABG plan-1 H61 0.020
ABG plan-1 H62 0.020
ABG plan-2 N6 0.020
ABG plan-2 C6 0.020
ABG plan-2 H62 0.020
ABG plan-2 H61 0.020
# ------------------------------------------------------
|
