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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
DRV DRV '"[(2S,3R,4R,5R)-5-(6-amino-9H-purin-' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRV
#
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
DRV OAE O OS 0.000 0.000 0.000 0.000
DRV SBA S ST 0.000 -0.945 1.018 0.300
DRV OAD O OS 0.000 -0.978 2.270 -0.370
DRV NAO N NH1 0.000 -0.772 1.356 1.912
DRV HNAO H H 0.000 -0.691 2.313 2.222
DRV C C C 0.000 -0.740 0.351 2.811
DRV O O O 0.000 -0.835 -0.800 2.440
DRV CA C CH2 0.000 -0.583 0.658 4.278
DRV HA H H 0.000 -1.414 1.283 4.609
DRV HAA H H 0.000 0.357 1.189 4.439
DRV N N NH2 0.000 -0.576 -0.596 5.043
DRV HNA H H 0.000 -1.242 -0.742 5.793
DRV HN H H 0.000 0.095 -1.324 4.826
DRV "O5'" O O2 0.000 -2.321 0.394 0.115
DRV "C5'" C CH2 0.000 -3.398 1.331 0.189
DRV "H5'" H H 0.000 -3.277 2.087 -0.590
DRV "H5'A" H H 0.000 -3.391 1.816 1.168
DRV "C4'" C CH1 0.000 -4.726 0.597 -0.010
DRV "H4'" H H 0.000 -4.826 -0.217 0.721
DRV "C3'" C CH1 0.000 -5.911 1.586 0.120
DRV "H3'" H H 0.000 -5.663 2.561 -0.321
DRV "O3'" O OH1 0.000 -6.317 1.728 1.483
DRV "HO3'" H H 0.000 -7.056 2.349 1.537
DRV "C2'" C CH1 0.000 -6.998 0.856 -0.715
DRV "H2'" H H 0.000 -7.520 0.104 -0.106
DRV "O2'" O OH1 0.000 -7.924 1.790 -1.272
DRV "HO2'" H H 0.000 -8.372 2.264 -0.559
DRV "C1'" C CH1 0.000 -6.162 0.182 -1.823
DRV "H1'" H H 0.000 -6.191 0.793 -2.736
DRV "O4'" O O2 0.000 -4.814 0.081 -1.348
DRV N9 N NR5 0.000 -6.692 -1.154 -2.103
DRV C8 C CR15 0.000 -6.255 -2.325 -1.558
DRV H8 H H 0.000 -5.447 -2.415 -0.843
DRV N7 N NRD5 0.000 -6.954 -3.320 -2.025
DRV C5 C CR56 0.000 -7.873 -2.853 -2.903
DRV C4 C CR56 0.000 -7.719 -1.457 -2.961
DRV N3 N NRD6 0.000 -8.513 -0.753 -3.760
DRV C2 C CR16 0.000 -9.431 -1.349 -4.491
DRV H2 H H 0.000 -10.060 -0.745 -5.133
DRV N1 N NRD6 0.000 -9.613 -2.657 -4.470
DRV C6 C CR6 0.000 -8.868 -3.444 -3.700
DRV N6 N NH2 0.000 -9.067 -4.813 -3.686
DRV HN6A H H 0.000 -9.787 -5.236 -4.264
DRV HN6 H H 0.000 -8.495 -5.411 -3.098
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
DRV OAE n/a SBA START
DRV SBA OAE "O5'" .
DRV OAD SBA . .
DRV NAO SBA C .
DRV HNAO NAO . .
DRV C NAO CA .
DRV O C . .
DRV CA C N .
DRV HA CA . .
DRV HAA CA . .
DRV N CA HN .
DRV HNA N . .
DRV HN N . .
DRV "O5'" SBA "C5'" .
DRV "C5'" "O5'" "C4'" .
DRV "H5'" "C5'" . .
DRV "H5'A" "C5'" . .
DRV "C4'" "C5'" "C3'" .
DRV "H4'" "C4'" . .
DRV "C3'" "C4'" "C2'" .
DRV "H3'" "C3'" . .
DRV "O3'" "C3'" "HO3'" .
DRV "HO3'" "O3'" . .
DRV "C2'" "C3'" "C1'" .
DRV "H2'" "C2'" . .
DRV "O2'" "C2'" "HO2'" .
DRV "HO2'" "O2'" . .
DRV "C1'" "C2'" N9 .
DRV "H1'" "C1'" . .
DRV "O4'" "C1'" . .
DRV N9 "C1'" C4 .
DRV C8 N9 N7 .
DRV H8 C8 . .
DRV N7 C8 C5 .
DRV C5 N7 . .
DRV C4 N9 N3 .
DRV N3 C4 C2 .
DRV C2 N3 N1 .
DRV H2 C2 . .
DRV N1 C2 C6 .
DRV C6 N1 N6 .
DRV N6 C6 HN6 .
DRV HN6A N6 . .
DRV HN6 N6 . END
DRV C4 C5 . ADD
DRV C5 C6 . ADD
DRV "C4'" "O4'" . 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
DRV C4 C5 double 1.490 0.020
DRV N3 C4 single 1.355 0.020
DRV C4 N9 single 1.337 0.020
DRV C5 C6 single 1.490 0.020
DRV C5 N7 single 1.350 0.020
DRV C6 N1 double 1.350 0.020
DRV N6 C6 single 1.355 0.020
DRV C8 N9 single 1.337 0.020
DRV N7 C8 double 1.350 0.020
DRV N1 C2 single 1.337 0.020
DRV C2 N3 double 1.337 0.020
DRV N CA single 1.450 0.020
DRV CA C single 1.510 0.020
DRV O C double 1.220 0.020
DRV C NAO single 1.330 0.020
DRV NAO SBA single 1.600 0.020
DRV OAD SBA double 1.436 0.020
DRV SBA OAE double 1.436 0.020
DRV "O5'" SBA single 1.535 0.020
DRV "C5'" "O5'" single 1.426 0.020
DRV "C4'" "C5'" single 1.524 0.020
DRV "C4'" "O4'" single 1.426 0.020
DRV "C3'" "C4'" single 1.524 0.020
DRV "O4'" "C1'" single 1.426 0.020
DRV "O3'" "C3'" single 1.432 0.020
DRV "C2'" "C3'" single 1.524 0.020
DRV "O2'" "C2'" single 1.432 0.020
DRV "C1'" "C2'" single 1.524 0.020
DRV N9 "C1'" single 1.485 0.020
DRV H8 C8 single 1.083 0.020
DRV HN N single 1.010 0.020
DRV HNA N single 1.010 0.020
DRV HA CA single 1.092 0.020
DRV HAA CA single 1.092 0.020
DRV HNAO NAO single 1.010 0.020
DRV "H5'" "C5'" single 1.092 0.020
DRV "H5'A" "C5'" single 1.092 0.020
DRV "H4'" "C4'" single 1.099 0.020
DRV "H3'" "C3'" single 1.099 0.020
DRV "HO3'" "O3'" single 0.967 0.020
DRV "H2'" "C2'" single 1.099 0.020
DRV "HO2'" "O2'" single 0.967 0.020
DRV "H1'" "C1'" single 1.099 0.020
DRV H2 C2 single 1.083 0.020
DRV HN6 N6 single 1.010 0.020
DRV HN6A N6 single 1.010 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
DRV OAE SBA OAD 109.500 3.000
DRV OAE SBA NAO 109.500 3.000
DRV OAE SBA "O5'" 109.500 3.000
DRV OAD SBA NAO 109.500 3.000
DRV OAD SBA "O5'" 109.500 3.000
DRV NAO SBA "O5'" 109.500 3.000
DRV SBA NAO HNAO 120.000 3.000
DRV SBA NAO C 120.000 3.000
DRV HNAO NAO C 120.000 3.000
DRV NAO C O 123.000 3.000
DRV NAO C CA 116.500 3.000
DRV O C CA 120.500 3.000
DRV C CA HA 109.470 3.000
DRV C CA HAA 109.470 3.000
DRV C CA N 111.600 3.000
DRV HA CA HAA 107.900 3.000
DRV HA CA N 109.470 3.000
DRV HAA CA N 109.470 3.000
DRV CA N HNA 120.000 3.000
DRV CA N HN 120.000 3.000
DRV HNA N HN 120.000 3.000
DRV SBA "O5'" "C5'" 120.000 3.000
DRV "O5'" "C5'" "H5'" 109.470 3.000
DRV "O5'" "C5'" "H5'A" 109.470 3.000
DRV "O5'" "C5'" "C4'" 109.470 3.000
DRV "H5'" "C5'" "H5'A" 107.900 3.000
DRV "H5'" "C5'" "C4'" 109.470 3.000
DRV "H5'A" "C5'" "C4'" 109.470 3.000
DRV "C5'" "C4'" "H4'" 108.340 3.000
DRV "C5'" "C4'" "C3'" 111.000 3.000
DRV "C5'" "C4'" "O4'" 109.470 3.000
DRV "H4'" "C4'" "C3'" 108.340 3.000
DRV "H4'" "C4'" "O4'" 109.470 3.000
DRV "C3'" "C4'" "O4'" 109.470 3.000
DRV "C4'" "C3'" "H3'" 108.340 3.000
DRV "C4'" "C3'" "O3'" 109.470 3.000
DRV "C4'" "C3'" "C2'" 111.000 3.000
DRV "H3'" "C3'" "O3'" 109.470 3.000
DRV "H3'" "C3'" "C2'" 108.340 3.000
DRV "O3'" "C3'" "C2'" 109.470 3.000
DRV "C3'" "O3'" "HO3'" 109.470 3.000
DRV "C3'" "C2'" "H2'" 108.340 3.000
DRV "C3'" "C2'" "O2'" 109.470 3.000
DRV "C3'" "C2'" "C1'" 111.000 3.000
DRV "H2'" "C2'" "O2'" 109.470 3.000
DRV "H2'" "C2'" "C1'" 108.340 3.000
DRV "O2'" "C2'" "C1'" 109.470 3.000
DRV "C2'" "O2'" "HO2'" 109.470 3.000
DRV "C2'" "C1'" "H1'" 108.340 3.000
DRV "C2'" "C1'" "O4'" 109.470 3.000
DRV "C2'" "C1'" N9 109.470 3.000
DRV "H1'" "C1'" "O4'" 109.470 3.000
DRV "H1'" "C1'" N9 109.470 3.000
DRV "O4'" "C1'" N9 109.470 3.000
DRV "C1'" "O4'" "C4'" 111.800 3.000
DRV "C1'" N9 C8 126.000 3.000
DRV "C1'" N9 C4 126.000 3.000
DRV C8 N9 C4 108.000 3.000
DRV N9 C8 H8 126.000 3.000
DRV N9 C8 N7 108.000 3.000
DRV H8 C8 N7 126.000 3.000
DRV C8 N7 C5 108.000 3.000
DRV N7 C5 C4 108.000 3.000
DRV N7 C5 C6 132.000 3.000
DRV C4 C5 C6 120.000 3.000
DRV N9 C4 N3 132.000 3.000
DRV N9 C4 C5 108.000 3.000
DRV N3 C4 C5 120.000 3.000
DRV C4 N3 C2 120.000 3.000
DRV N3 C2 H2 120.000 3.000
DRV N3 C2 N1 120.000 3.000
DRV H2 C2 N1 120.000 3.000
DRV C2 N1 C6 120.000 3.000
DRV N1 C6 N6 120.000 3.000
DRV N1 C6 C5 120.000 3.000
DRV N6 C6 C5 120.000 3.000
DRV C6 N6 HN6A 120.000 3.000
DRV C6 N6 HN6 120.000 3.000
DRV HN6A N6 HN6 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
DRV var_1 OAE SBA NAO C -48.558 20.000 1
DRV CONST_1 SBA NAO C CA 180.000 0.000 0
DRV var_2 NAO C CA N -179.983 20.000 3
DRV var_3 C CA N HN 56.066 20.000 1
DRV var_4 OAE SBA "O5'" "C5'" -171.472 20.000 1
DRV var_5 SBA "O5'" "C5'" "C4'" -179.989 20.000 1
DRV var_6 "O5'" "C5'" "C4'" "C3'" 177.853 20.000 3
DRV var_7 "C5'" "C4'" "O4'" "C1'" -150.000 20.000 1
DRV var_8 "C5'" "C4'" "C3'" "C2'" 150.000 20.000 3
DRV var_9 "C4'" "C3'" "O3'" "HO3'" 179.991 20.000 1
DRV var_10 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
DRV var_11 "C3'" "C2'" "O2'" "HO2'" -61.438 20.000 1
DRV var_12 "C3'" "C2'" "C1'" N9 150.000 20.000 3
DRV var_13 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
DRV var_14 "C2'" "C1'" N9 C4 85.404 20.000 1
DRV CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
DRV CONST_3 N9 C8 N7 C5 0.000 0.000 0
DRV CONST_4 C8 N7 C5 C4 0.000 0.000 0
DRV CONST_5 N7 C5 C6 N1 180.000 0.000 0
DRV CONST_6 "C1'" N9 C4 N3 0.000 0.000 0
DRV CONST_7 N9 C4 C5 N7 0.000 0.000 0
DRV CONST_8 N9 C4 N3 C2 180.000 0.000 0
DRV CONST_9 C4 N3 C2 N1 0.000 0.000 0
DRV CONST_10 N3 C2 N1 C6 0.000 0.000 0
DRV CONST_11 C2 N1 C6 N6 180.000 0.000 0
DRV CONST_12 N1 C6 N6 HN6 179.902 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
DRV chir_01 SBA NAO OAD OAE negativ
DRV chir_02 "C4'" "C5'" "O4'" "C3'" positiv
DRV chir_03 "C3'" "C4'" "O3'" "C2'" positiv
DRV chir_04 "C2'" "C3'" "O2'" "C1'" negativ
DRV chir_05 "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
DRV plan-1 C4 0.020
DRV plan-1 C5 0.020
DRV plan-1 N3 0.020
DRV plan-1 N9 0.020
DRV plan-1 C8 0.020
DRV plan-1 N7 0.020
DRV plan-1 C6 0.020
DRV plan-1 N1 0.020
DRV plan-1 N6 0.020
DRV plan-1 C2 0.020
DRV plan-1 H8 0.020
DRV plan-1 "C1'" 0.020
DRV plan-1 H2 0.020
DRV plan-1 HN6A 0.020
DRV plan-1 HN6 0.020
DRV plan-2 N 0.020
DRV plan-2 CA 0.020
DRV plan-2 HN 0.020
DRV plan-2 HNA 0.020
DRV plan-3 C 0.020
DRV plan-3 CA 0.020
DRV plan-3 O 0.020
DRV plan-3 NAO 0.020
DRV plan-3 HNAO 0.020
DRV plan-4 NAO 0.020
DRV plan-4 C 0.020
DRV plan-4 SBA 0.020
DRV plan-4 HNAO 0.020
DRV plan-5 N6 0.020
DRV plan-5 C6 0.020
DRV plan-5 HN6 0.020
DRV plan-5 HN6A 0.020
# ------------------------------------------------------
|
