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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
ABM ABM 'METHYL PHOSPHONIC ACID ADENOSINE EST' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABM
#
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
ABM O2P O O 0.000 0.000 0.000 0.000
ABM P P P 0.000 -1.178 -0.195 0.872
ABM CM C CH3 0.000 -0.737 -1.305 2.249
ABM HM3 H H 0.000 -1.579 -1.447 2.876
ABM HM2 H H 0.000 -0.425 -2.242 1.864
ABM HM1 H H 0.000 0.052 -0.877 2.812
ABM O3P O OH1 0.000 -1.652 1.226 1.460
ABM HOP3 H H 0.000 -2.414 1.274 2.053
ABM "O5'" O O2 0.000 -2.376 -0.849 0.019
ABM "C5'" C CH2 0.000 -2.676 0.063 -1.039
ABM "H5'1" H H 0.000 -1.788 0.204 -1.659
ABM "H5'2" H H 0.000 -2.978 1.023 -0.616
ABM "C4'" C CH1 0.000 -3.812 -0.500 -1.893
ABM "H4'" H H 0.000 -3.518 -1.473 -2.310
ABM "C3'" C CH1 0.000 -4.148 0.480 -3.034
ABM "H3'" H H 0.000 -3.535 1.388 -2.952
ABM "O3'" O OH1 0.000 -3.958 -0.139 -4.307
ABM "HO3'" H H 0.000 -4.230 0.472 -5.005
ABM "C2'" C CH1 0.000 -5.646 0.816 -2.812
ABM "H2'" H H 0.000 -5.758 1.762 -2.263
ABM "O2'" O OH1 0.000 -6.345 0.864 -4.056
ABM "HO2'" H H 0.000 -6.032 1.618 -4.573
ABM "C1'" C CH1 0.000 -6.123 -0.382 -1.953
ABM "H1'" H H 0.000 -6.339 -1.251 -2.589
ABM "O4'" O O2 0.000 -4.997 -0.651 -1.092
ABM N9 N NR5 0.000 -7.301 -0.017 -1.163
ABM C4 C CR56 0.000 -8.611 -0.216 -1.518
ABM C5 C CR56 0.000 -9.381 0.287 -0.455
ABM N7 N NRD5 0.000 -8.517 0.765 0.473
ABM C8 C CR15 0.000 -7.296 0.588 0.059
ABM H8 H H 0.000 -6.406 0.879 0.604
ABM N3 N NRD6 0.000 -9.229 -0.754 -2.563
ABM C2 C CR16 0.000 -10.543 -0.808 -2.612
ABM H2 H H 0.000 -11.015 -1.250 -3.481
ABM N1 N NRD6 0.000 -11.307 -0.343 -1.642
ABM C6 C CR6 0.000 -10.781 0.206 -0.553
ABM N6 N NH2 0.000 -11.590 0.690 0.460
ABM HN62 H H 0.000 -11.182 1.111 1.289
ABM HN61 H H 0.000 -12.601 0.631 0.385
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
ABM O2P n/a P START
ABM P O2P "O5'" .
ABM CM P HM1 .
ABM HM3 CM . .
ABM HM2 CM . .
ABM HM1 CM . .
ABM O3P P HOP3 .
ABM HOP3 O3P . .
ABM "O5'" P "C5'" .
ABM "C5'" "O5'" "C4'" .
ABM "H5'1" "C5'" . .
ABM "H5'2" "C5'" . .
ABM "C4'" "C5'" "C3'" .
ABM "H4'" "C4'" . .
ABM "C3'" "C4'" "C2'" .
ABM "H3'" "C3'" . .
ABM "O3'" "C3'" "HO3'" .
ABM "HO3'" "O3'" . .
ABM "C2'" "C3'" "C1'" .
ABM "H2'" "C2'" . .
ABM "O2'" "C2'" "HO2'" .
ABM "HO2'" "O2'" . .
ABM "C1'" "C2'" N9 .
ABM "H1'" "C1'" . .
ABM "O4'" "C1'" . .
ABM N9 "C1'" C4 .
ABM C4 N9 N3 .
ABM C5 C4 N7 .
ABM N7 C5 C8 .
ABM C8 N7 H8 .
ABM H8 C8 . .
ABM N3 C4 C2 .
ABM C2 N3 N1 .
ABM H2 C2 . .
ABM N1 C2 C6 .
ABM C6 N1 N6 .
ABM N6 C6 HN61 .
ABM HN62 N6 . .
ABM HN61 N6 . END
ABM "C4'" "O4'" . ADD
ABM N9 C8 . ADD
ABM C5 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
ABM CM P single 1.812 0.020
ABM P O2P double 1.480 0.020
ABM O3P P single 1.610 0.020
ABM "O5'" P single 1.610 0.020
ABM HM1 CM single 1.059 0.020
ABM HM2 CM single 1.059 0.020
ABM HM3 CM single 1.059 0.020
ABM HOP3 O3P single 0.967 0.020
ABM "C5'" "O5'" single 1.426 0.020
ABM "C4'" "C5'" single 1.524 0.020
ABM "H5'1" "C5'" single 1.092 0.020
ABM "H5'2" "C5'" single 1.092 0.020
ABM "C4'" "O4'" single 1.426 0.020
ABM "C3'" "C4'" single 1.524 0.020
ABM "H4'" "C4'" single 1.099 0.020
ABM "O4'" "C1'" single 1.426 0.020
ABM "O3'" "C3'" single 1.432 0.020
ABM "C2'" "C3'" single 1.524 0.020
ABM "H3'" "C3'" single 1.099 0.020
ABM "HO3'" "O3'" single 0.967 0.020
ABM "O2'" "C2'" single 1.432 0.020
ABM "C1'" "C2'" single 1.524 0.020
ABM "H2'" "C2'" single 1.099 0.020
ABM "HO2'" "O2'" single 0.967 0.020
ABM N9 "C1'" single 1.485 0.020
ABM "H1'" "C1'" single 1.099 0.020
ABM N9 C8 single 1.337 0.020
ABM C4 N9 single 1.337 0.020
ABM C8 N7 double 1.350 0.020
ABM H8 C8 single 1.083 0.020
ABM N7 C5 single 1.350 0.020
ABM C5 C6 single 1.490 0.020
ABM C5 C4 double 1.490 0.020
ABM N6 C6 single 1.355 0.020
ABM C6 N1 double 1.350 0.020
ABM HN61 N6 single 1.010 0.020
ABM HN62 N6 single 1.010 0.020
ABM N1 C2 single 1.337 0.020
ABM C2 N3 double 1.337 0.020
ABM H2 C2 single 1.083 0.020
ABM N3 C4 single 1.355 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
ABM O2P P CM 109.500 3.000
ABM O2P P O3P 109.500 3.000
ABM O2P P "O5'" 109.500 3.000
ABM CM P O3P 109.500 3.000
ABM CM P "O5'" 109.500 3.000
ABM O3P P "O5'" 109.500 3.000
ABM P CM HM3 109.500 3.000
ABM P CM HM2 109.500 3.000
ABM P CM HM1 109.500 3.000
ABM HM3 CM HM2 109.470 3.000
ABM HM3 CM HM1 109.470 3.000
ABM HM2 CM HM1 109.470 3.000
ABM P O3P HOP3 120.000 3.000
ABM P "O5'" "C5'" 120.500 3.000
ABM "O5'" "C5'" "H5'1" 109.470 3.000
ABM "O5'" "C5'" "H5'2" 109.470 3.000
ABM "O5'" "C5'" "C4'" 109.470 3.000
ABM "H5'1" "C5'" "H5'2" 107.900 3.000
ABM "H5'1" "C5'" "C4'" 109.470 3.000
ABM "H5'2" "C5'" "C4'" 109.470 3.000
ABM "C5'" "C4'" "H4'" 108.340 3.000
ABM "C5'" "C4'" "C3'" 111.000 3.000
ABM "C5'" "C4'" "O4'" 109.470 3.000
ABM "H4'" "C4'" "C3'" 108.340 3.000
ABM "H4'" "C4'" "O4'" 109.470 3.000
ABM "C3'" "C4'" "O4'" 109.470 3.000
ABM "C4'" "C3'" "H3'" 108.340 3.000
ABM "C4'" "C3'" "O3'" 109.470 3.000
ABM "C4'" "C3'" "C2'" 111.000 3.000
ABM "H3'" "C3'" "O3'" 109.470 3.000
ABM "H3'" "C3'" "C2'" 108.340 3.000
ABM "O3'" "C3'" "C2'" 109.470 3.000
ABM "C3'" "O3'" "HO3'" 109.470 3.000
ABM "C3'" "C2'" "H2'" 108.340 3.000
ABM "C3'" "C2'" "O2'" 109.470 3.000
ABM "C3'" "C2'" "C1'" 111.000 3.000
ABM "H2'" "C2'" "O2'" 109.470 3.000
ABM "H2'" "C2'" "C1'" 108.340 3.000
ABM "O2'" "C2'" "C1'" 109.470 3.000
ABM "C2'" "O2'" "HO2'" 109.470 3.000
ABM "C2'" "C1'" "H1'" 108.340 3.000
ABM "C2'" "C1'" "O4'" 109.470 3.000
ABM "C2'" "C1'" N9 109.470 3.000
ABM "H1'" "C1'" "O4'" 109.470 3.000
ABM "H1'" "C1'" N9 109.470 3.000
ABM "O4'" "C1'" N9 109.470 3.000
ABM "C1'" "O4'" "C4'" 111.800 3.000
ABM "C1'" N9 C4 126.000 3.000
ABM "C1'" N9 C8 126.000 3.000
ABM C4 N9 C8 108.000 3.000
ABM N9 C4 C5 108.000 3.000
ABM N9 C4 N3 132.000 3.000
ABM C5 C4 N3 120.000 3.000
ABM C4 C5 N7 108.000 3.000
ABM C4 C5 C6 120.000 3.000
ABM N7 C5 C6 132.000 3.000
ABM C5 N7 C8 108.000 3.000
ABM N7 C8 H8 126.000 3.000
ABM N7 C8 N9 108.000 3.000
ABM H8 C8 N9 126.000 3.000
ABM C4 N3 C2 120.000 3.000
ABM N3 C2 H2 120.000 3.000
ABM N3 C2 N1 120.000 3.000
ABM H2 C2 N1 120.000 3.000
ABM C2 N1 C6 120.000 3.000
ABM N1 C6 N6 120.000 3.000
ABM N1 C6 C5 120.000 3.000
ABM N6 C6 C5 120.000 3.000
ABM C6 N6 HN62 120.000 3.000
ABM C6 N6 HN61 120.000 3.000
ABM 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
ABM var_1 O2P P CM HM1 59.992 20.000 1
ABM var_2 O2P P O3P HOP3 -179.959 20.000 1
ABM var_3 O2P P "O5'" "C5'" -60.075 20.000 1
ABM var_4 P "O5'" "C5'" "C4'" -179.979 20.000 1
ABM var_5 "O5'" "C5'" "C4'" "C3'" 179.739 20.000 3
ABM var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ABM var_7 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
ABM var_8 "C4'" "C3'" "O3'" "HO3'" 176.200 20.000 1
ABM var_9 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
ABM var_10 "C3'" "C2'" "O2'" "HO2'" -67.390 20.000 1
ABM var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ABM var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ABM var_13 "C2'" "C1'" N9 C4 94.054 20.000 1
ABM CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ABM CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ABM CONST_3 N9 C4 C5 N7 0.000 0.000 0
ABM CONST_4 C4 C5 C6 N1 0.000 0.000 0
ABM CONST_5 C4 C5 N7 C8 0.000 0.000 0
ABM CONST_6 C5 N7 C8 N9 0.000 0.000 0
ABM CONST_7 N9 C4 N3 C2 180.000 0.000 0
ABM CONST_8 C4 N3 C2 N1 0.000 0.000 0
ABM CONST_9 N3 C2 N1 C6 0.000 0.000 0
ABM CONST_10 C2 N1 C6 N6 180.000 0.000 0
ABM CONST_11 N1 C6 N6 HN61 0.087 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
ABM chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ABM chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ABM chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ABM chir_04 "C1'" "O4'" "C2'" 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
ABM plan-1 N9 0.020
ABM plan-1 "C1'" 0.020
ABM plan-1 C8 0.020
ABM plan-1 C4 0.020
ABM plan-1 N7 0.020
ABM plan-1 H8 0.020
ABM plan-1 C5 0.020
ABM plan-1 C6 0.020
ABM plan-1 N1 0.020
ABM plan-1 C2 0.020
ABM plan-1 N3 0.020
ABM plan-1 N6 0.020
ABM plan-1 H2 0.020
ABM plan-1 HN62 0.020
ABM plan-1 HN61 0.020
ABM plan-2 N6 0.020
ABM plan-2 C6 0.020
ABM plan-2 HN61 0.020
ABM plan-2 HN62 0.020
# ------------------------------------------------------
|
