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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
GP2 GP2 'PHOSPHOMETHYLPHOSPHONIC ACID GUANOSY' non-polymer 45 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GP2
#
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
GP2 O1B O O 0.000 0.000 0.000 0.000
GP2 PB P P 0.000 -0.177 -1.345 -0.592
GP2 O3B O OH1 0.000 0.590 -2.433 0.313
GP2 H3B H H 0.000 1.545 -2.362 0.450
GP2 O2B O OH1 0.000 0.431 -1.361 -2.081
GP2 H2B H H 0.000 0.395 -2.170 -2.609
GP2 C3A C CH2 0.000 -1.953 -1.750 -0.656
GP2 H3A1 H H 0.000 -2.365 -1.740 0.355
GP2 H3A2 H H 0.000 -2.084 -2.743 -1.091
GP2 PA P P 0.000 -2.822 -0.519 -1.679
GP2 O1A O O 0.000 -2.263 -0.533 -3.049
GP2 O2A O OH1 0.000 -2.630 0.944 -1.037
GP2 H2A H H 0.000 -2.943 1.123 -0.140
GP2 "O5'" O O2 0.000 -4.391 -0.876 -1.736
GP2 "C5'" C CH2 0.000 -5.013 0.120 -2.549
GP2 "H5'1" H H 0.000 -4.573 0.100 -3.549
GP2 "H5'2" H H 0.000 -4.854 1.104 -2.103
GP2 "C4'" C CH1 0.000 -6.513 -0.163 -2.645
GP2 "H4'" H H 0.000 -6.688 -1.145 -3.106
GP2 "C3'" C CH1 0.000 -7.222 0.944 -3.454
GP2 "H3'" H H 0.000 -6.641 1.877 -3.421
GP2 "O3'" O OH1 0.000 -7.421 0.526 -4.806
GP2 H2 H H 0.000 -7.865 1.230 -5.298
GP2 "C2'" C CH1 0.000 -8.579 1.125 -2.737
GP2 H1 H H 0.000 -8.674 2.148 -2.346
GP2 "O2'" O OH1 0.000 -9.659 0.826 -3.624
GP2 "H2'" H H 0.000 -9.637 1.437 -4.373
GP2 "O4'" O O2 0.000 -7.119 -0.109 -1.335
GP2 "C1'" C CH1 0.000 -8.527 0.107 -1.577
GP2 "H1'" H H 0.000 -9.012 -0.834 -1.872
GP2 N9 N NR5 0.000 -9.171 0.659 -0.383
GP2 C8 C CR15 0.000 -8.567 1.408 0.585
GP2 H8 H H 0.000 -7.521 1.692 0.592
GP2 N7 N NRD5 0.000 -9.435 1.730 1.499
GP2 C4 C CR56 0.000 -10.486 0.520 -0.034
GP2 C5 C CR56 0.000 -10.643 1.210 1.173
GP2 N3 N NRD6 0.000 -11.537 -0.097 -0.585
GP2 C2 C CR6 0.000 -12.720 -0.067 -0.015
GP2 N2 N NH2 0.000 -13.769 -0.715 -0.618
GP2 HN22 H H 0.000 -14.689 -0.704 -0.194
GP2 HN21 H H 0.000 -13.630 -1.208 -1.493
GP2 N1 N NR16 0.000 -12.937 0.593 1.158
GP2 HN1 H H 0.000 -13.889 0.603 1.577
GP2 C6 C CR6 0.000 -11.922 1.234 1.778
GP2 O6 O O 0.000 -12.105 1.823 2.829
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
GP2 O1B n/a PB START
GP2 PB O1B C3A .
GP2 O3B PB H3B .
GP2 H3B O3B . .
GP2 O2B PB H2B .
GP2 H2B O2B . .
GP2 C3A PB PA .
GP2 H3A1 C3A . .
GP2 H3A2 C3A . .
GP2 PA C3A "O5'" .
GP2 O1A PA . .
GP2 O2A PA H2A .
GP2 H2A O2A . .
GP2 "O5'" PA "C5'" .
GP2 "C5'" "O5'" "C4'" .
GP2 "H5'1" "C5'" . .
GP2 "H5'2" "C5'" . .
GP2 "C4'" "C5'" "O4'" .
GP2 "H4'" "C4'" . .
GP2 "C3'" "C4'" "C2'" .
GP2 "H3'" "C3'" . .
GP2 "O3'" "C3'" H2 .
GP2 H2 "O3'" . .
GP2 "C2'" "C3'" "O2'" .
GP2 H1 "C2'" . .
GP2 "O2'" "C2'" "H2'" .
GP2 "H2'" "O2'" . .
GP2 "O4'" "C4'" "C1'" .
GP2 "C1'" "O4'" N9 .
GP2 "H1'" "C1'" . .
GP2 N9 "C1'" C4 .
GP2 C8 N9 N7 .
GP2 H8 C8 . .
GP2 N7 C8 . .
GP2 C4 N9 N3 .
GP2 C5 C4 . .
GP2 N3 C4 C2 .
GP2 C2 N3 N1 .
GP2 N2 C2 HN21 .
GP2 HN22 N2 . .
GP2 HN21 N2 . .
GP2 N1 C2 C6 .
GP2 HN1 N1 . .
GP2 C6 N1 O6 .
GP2 O6 C6 . END
GP2 C6 C5 . ADD
GP2 C5 N7 . ADD
GP2 "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
GP2 O6 C6 double 1.250 0.020
GP2 C6 C5 single 1.490 0.020
GP2 C6 N1 single 1.337 0.020
GP2 C5 N7 single 1.350 0.020
GP2 C5 C4 double 1.490 0.020
GP2 N7 C8 double 1.350 0.020
GP2 N3 C4 single 1.355 0.020
GP2 C4 N9 single 1.337 0.020
GP2 C2 N3 double 1.350 0.020
GP2 N1 C2 single 1.337 0.020
GP2 N2 C2 single 1.355 0.020
GP2 HN1 N1 single 1.040 0.020
GP2 HN21 N2 single 1.010 0.020
GP2 HN22 N2 single 1.010 0.020
GP2 C8 N9 single 1.337 0.020
GP2 N9 "C1'" single 1.485 0.020
GP2 H8 C8 single 1.083 0.020
GP2 "C1'" "C2'" single 1.524 0.020
GP2 "C1'" "O4'" single 1.426 0.020
GP2 "H1'" "C1'" single 1.099 0.020
GP2 "O2'" "C2'" single 1.432 0.020
GP2 "C2'" "C3'" single 1.524 0.020
GP2 H1 "C2'" single 1.099 0.020
GP2 "H2'" "O2'" single 0.967 0.020
GP2 "O3'" "C3'" single 1.432 0.020
GP2 "C3'" "C4'" single 1.524 0.020
GP2 "H3'" "C3'" single 1.099 0.020
GP2 H2 "O3'" single 0.967 0.020
GP2 "O4'" "C4'" single 1.426 0.020
GP2 "C4'" "C5'" single 1.524 0.020
GP2 "H4'" "C4'" single 1.099 0.020
GP2 "C5'" "O5'" single 1.426 0.020
GP2 "H5'1" "C5'" single 1.092 0.020
GP2 "H5'2" "C5'" single 1.092 0.020
GP2 "O5'" PA single 1.610 0.020
GP2 O1A PA double 1.480 0.020
GP2 O2A PA single 1.610 0.020
GP2 PA C3A single 1.812 0.020
GP2 H2A O2A single 0.967 0.020
GP2 C3A PB single 1.812 0.020
GP2 H3A1 C3A single 1.092 0.020
GP2 H3A2 C3A single 1.092 0.020
GP2 PB O1B double 1.480 0.020
GP2 O3B PB single 1.610 0.020
GP2 O2B PB single 1.610 0.020
GP2 H3B O3B single 0.967 0.020
GP2 H2B O2B 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
GP2 O1B PB O3B 109.500 3.000
GP2 O1B PB O2B 109.500 3.000
GP2 O1B PB C3A 109.500 3.000
GP2 O3B PB O2B 109.500 3.000
GP2 O3B PB C3A 109.500 3.000
GP2 O2B PB C3A 109.500 3.000
GP2 PB O3B H3B 120.000 3.000
GP2 PB O2B H2B 120.000 3.000
GP2 PB C3A H3A1 109.500 3.000
GP2 PB C3A H3A2 109.500 3.000
GP2 PB C3A PA 109.500 3.000
GP2 H3A1 C3A H3A2 107.900 3.000
GP2 H3A1 C3A PA 109.500 3.000
GP2 H3A2 C3A PA 109.500 3.000
GP2 C3A PA O1A 109.500 3.000
GP2 C3A PA O2A 109.500 3.000
GP2 C3A PA "O5'" 109.500 3.000
GP2 O1A PA O2A 109.500 3.000
GP2 O1A PA "O5'" 109.500 3.000
GP2 O2A PA "O5'" 109.500 3.000
GP2 PA O2A H2A 120.000 3.000
GP2 PA "O5'" "C5'" 120.500 3.000
GP2 "O5'" "C5'" "H5'1" 109.470 3.000
GP2 "O5'" "C5'" "H5'2" 109.470 3.000
GP2 "O5'" "C5'" "C4'" 109.470 3.000
GP2 "H5'1" "C5'" "H5'2" 107.900 3.000
GP2 "H5'1" "C5'" "C4'" 109.470 3.000
GP2 "H5'2" "C5'" "C4'" 109.470 3.000
GP2 "C5'" "C4'" "H4'" 108.340 3.000
GP2 "C5'" "C4'" "C3'" 111.000 3.000
GP2 "C5'" "C4'" "O4'" 109.470 3.000
GP2 "H4'" "C4'" "C3'" 108.340 3.000
GP2 "H4'" "C4'" "O4'" 109.470 3.000
GP2 "C3'" "C4'" "O4'" 109.470 3.000
GP2 "C4'" "C3'" "H3'" 108.340 3.000
GP2 "C4'" "C3'" "O3'" 109.470 3.000
GP2 "C4'" "C3'" "C2'" 111.000 3.000
GP2 "H3'" "C3'" "O3'" 109.470 3.000
GP2 "H3'" "C3'" "C2'" 108.340 3.000
GP2 "O3'" "C3'" "C2'" 109.470 3.000
GP2 "C3'" "O3'" H2 109.470 3.000
GP2 "C3'" "C2'" H1 108.340 3.000
GP2 "C3'" "C2'" "O2'" 109.470 3.000
GP2 "C3'" "C2'" "C1'" 111.000 3.000
GP2 H1 "C2'" "O2'" 109.470 3.000
GP2 H1 "C2'" "C1'" 108.340 3.000
GP2 "O2'" "C2'" "C1'" 109.470 3.000
GP2 "C2'" "O2'" "H2'" 109.470 3.000
GP2 "C4'" "O4'" "C1'" 111.800 3.000
GP2 "O4'" "C1'" "H1'" 109.470 3.000
GP2 "O4'" "C1'" N9 109.470 3.000
GP2 "O4'" "C1'" "C2'" 109.470 3.000
GP2 "H1'" "C1'" N9 109.470 3.000
GP2 "H1'" "C1'" "C2'" 108.340 3.000
GP2 N9 "C1'" "C2'" 109.470 3.000
GP2 "C1'" N9 C8 126.000 3.000
GP2 "C1'" N9 C4 126.000 3.000
GP2 C8 N9 C4 108.000 3.000
GP2 N9 C8 H8 126.000 3.000
GP2 N9 C8 N7 108.000 3.000
GP2 H8 C8 N7 126.000 3.000
GP2 C8 N7 C5 108.000 3.000
GP2 N9 C4 C5 108.000 3.000
GP2 N9 C4 N3 132.000 3.000
GP2 C5 C4 N3 120.000 3.000
GP2 C4 C5 C6 120.000 3.000
GP2 C4 C5 N7 108.000 3.000
GP2 C6 C5 N7 132.000 3.000
GP2 C4 N3 C2 120.000 3.000
GP2 N3 C2 N2 120.000 3.000
GP2 N3 C2 N1 120.000 3.000
GP2 N2 C2 N1 120.000 3.000
GP2 C2 N2 HN22 120.000 3.000
GP2 C2 N2 HN21 120.000 3.000
GP2 HN22 N2 HN21 120.000 3.000
GP2 C2 N1 HN1 120.000 3.000
GP2 C2 N1 C6 120.000 3.000
GP2 HN1 N1 C6 120.000 3.000
GP2 N1 C6 O6 120.000 3.000
GP2 N1 C6 C5 120.000 3.000
GP2 O6 C6 C5 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
GP2 var_1 O1B PB O3B H3B -60.017 20.000 1
GP2 var_2 O1B PB O2B H2B 179.954 20.000 1
GP2 var_3 O1B PB C3A PA 60.032 20.000 1
GP2 var_4 PB C3A PA "O5'" -179.984 20.000 1
GP2 var_5 C3A PA O2A H2A -60.022 20.000 1
GP2 var_6 C3A PA "O5'" "C5'" -179.946 20.000 1
GP2 var_7 PA "O5'" "C5'" "C4'" 179.979 20.000 1
GP2 var_8 "O5'" "C5'" "C4'" "O4'" 61.394 20.000 3
GP2 var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
GP2 var_10 "C4'" "C3'" "O3'" H2 -179.999 20.000 1
GP2 var_11 "C4'" "C3'" "C2'" "O2'" -120.000 20.000 3
GP2 var_12 "C3'" "C2'" "O2'" "H2'" -61.457 20.000 1
GP2 var_13 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
GP2 var_14 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
GP2 var_15 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
GP2 var_16 "O4'" "C1'" N9 C4 -153.018 20.000 1
GP2 CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
GP2 CONST_2 N9 C8 N7 C5 0.000 0.000 0
GP2 CONST_3 "C1'" N9 C4 N3 0.000 0.000 0
GP2 CONST_4 N9 C4 C5 C6 180.000 0.000 0
GP2 CONST_5 C4 C5 N7 C8 0.000 0.000 0
GP2 CONST_6 N9 C4 N3 C2 180.000 0.000 0
GP2 CONST_7 C4 N3 C2 N1 0.000 0.000 0
GP2 CONST_8 N3 C2 N2 HN21 -0.071 0.000 0
GP2 CONST_9 N3 C2 N1 C6 0.000 0.000 0
GP2 CONST_10 C2 N1 C6 O6 180.000 0.000 0
GP2 CONST_11 N1 C6 C5 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
GP2 chir_01 "C1'" N9 "C2'" "O4'" negativ
GP2 chir_02 "C2'" "C1'" "O2'" "C3'" positiv
GP2 chir_03 "C3'" "C2'" "O3'" "C4'" positiv
GP2 chir_04 "C4'" "C3'" "O4'" "C5'" 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
GP2 plan-1 C6 0.020
GP2 plan-1 O6 0.020
GP2 plan-1 C5 0.020
GP2 plan-1 N1 0.020
GP2 plan-1 N3 0.020
GP2 plan-1 C2 0.020
GP2 plan-1 N7 0.020
GP2 plan-1 C4 0.020
GP2 plan-1 N9 0.020
GP2 plan-1 C8 0.020
GP2 plan-1 N2 0.020
GP2 plan-1 HN1 0.020
GP2 plan-1 "C1'" 0.020
GP2 plan-1 H8 0.020
GP2 plan-1 HN22 0.020
GP2 plan-1 HN21 0.020
GP2 plan-2 N2 0.020
GP2 plan-2 C2 0.020
GP2 plan-2 HN21 0.020
GP2 plan-2 HN22 0.020
# ------------------------------------------------------
|
