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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
VMX VMX '5'-{[(3-aminopropyl)sulfonyl]amino}-' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VMX
#
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
VMX O3S O OS 0.000 0.000 0.000 0.000
VMX S S ST 0.000 -0.980 0.437 0.931
VMX O2S O OS 0.000 -0.806 1.641 1.667
VMX C1S C CH2 0.000 -1.461 -0.920 2.034
VMX H1S H H 0.000 -1.735 -1.792 1.437
VMX H1SA H H 0.000 -2.316 -0.610 2.639
VMX C10 C CH2 0.000 -0.288 -1.273 2.949
VMX H10 H H 0.000 -0.015 -0.399 3.543
VMX H10A H H 0.000 0.566 -1.580 2.342
VMX C11 C CH2 0.000 -0.692 -2.418 3.880
VMX H11 H H 0.000 -0.966 -3.291 3.284
VMX H11A H H 0.000 -1.548 -2.110 4.485
VMX N12 N NH2 0.000 0.434 -2.757 4.759
VMX HN1A H H 0.000 1.309 -2.253 4.686
VMX HN12 H H 0.000 0.343 -3.498 5.444
VMX "N5'" N NH1 0.000 -2.327 0.715 0.007
VMX "HN5'" H H 0.000 -2.301 0.543 -0.988
VMX "C5'" C CH2 0.000 -3.555 1.210 0.632
VMX "H5'" H H 0.000 -3.310 2.018 1.325
VMX "H5'A" H H 0.000 -4.037 0.397 1.179
VMX "C4'" C CH1 0.000 -4.504 1.732 -0.448
VMX "H4'" H H 0.000 -3.987 2.475 -1.072
VMX "C3'" C CH1 0.000 -5.745 2.368 0.206
VMX "H3'" H H 0.000 -5.700 2.264 1.299
VMX "O3'" O OH1 0.000 -5.854 3.745 -0.161
VMX "HO3'" H H 0.000 -6.668 4.113 0.209
VMX "C2'" C CH1 0.000 -6.933 1.558 -0.367
VMX "H2'" H H 0.000 -7.244 0.770 0.333
VMX "O2'" O OH1 0.000 -8.030 2.418 -0.686
VMX "HO2'" H H 0.000 -8.396 2.787 0.129
VMX "O4'" O O2 0.000 -4.963 0.641 -1.264
VMX "C1'" C CH1 0.000 -6.320 0.947 -1.652
VMX "H1'" H H 0.000 -6.333 1.677 -2.473
VMX N9 N NR5 0.000 -7.034 -0.274 -2.035
VMX C4 C CR56 0.000 -8.180 -0.342 -2.786
VMX N3 N NRD6 0.000 -8.972 0.549 -3.373
VMX C2 C CR16 0.000 -10.034 0.161 -4.047
VMX H2 H H 0.000 -10.658 0.913 -4.515
VMX C8 C CR15 0.000 -6.682 -1.551 -1.709
VMX H8 H H 0.000 -5.817 -1.825 -1.118
VMX N7 N NRD5 0.000 -7.538 -2.391 -2.213
VMX C5 C CR56 0.000 -8.492 -1.708 -2.893
VMX C6 C CR6 0.000 -9.636 -2.072 -3.622
VMX N1 N NRD6 0.000 -10.367 -1.110 -4.175
VMX N6 N NH2 0.000 -9.994 -3.402 -3.761
VMX HN6A H H 0.000 -9.433 -4.135 -3.337
VMX HN6 H H 0.000 -10.822 -3.661 -4.290
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
VMX O3S n/a S START
VMX S O3S "N5'" .
VMX O2S S . .
VMX C1S S C10 .
VMX H1S C1S . .
VMX H1SA C1S . .
VMX C10 C1S C11 .
VMX H10 C10 . .
VMX H10A C10 . .
VMX C11 C10 N12 .
VMX H11 C11 . .
VMX H11A C11 . .
VMX N12 C11 HN12 .
VMX HN1A N12 . .
VMX HN12 N12 . .
VMX "N5'" S "C5'" .
VMX "HN5'" "N5'" . .
VMX "C5'" "N5'" "C4'" .
VMX "H5'" "C5'" . .
VMX "H5'A" "C5'" . .
VMX "C4'" "C5'" "O4'" .
VMX "H4'" "C4'" . .
VMX "C3'" "C4'" "C2'" .
VMX "H3'" "C3'" . .
VMX "O3'" "C3'" "HO3'" .
VMX "HO3'" "O3'" . .
VMX "C2'" "C3'" "O2'" .
VMX "H2'" "C2'" . .
VMX "O2'" "C2'" "HO2'" .
VMX "HO2'" "O2'" . .
VMX "O4'" "C4'" "C1'" .
VMX "C1'" "O4'" N9 .
VMX "H1'" "C1'" . .
VMX N9 "C1'" C8 .
VMX C4 N9 N3 .
VMX N3 C4 C2 .
VMX C2 N3 H2 .
VMX H2 C2 . .
VMX C8 N9 N7 .
VMX H8 C8 . .
VMX N7 C8 C5 .
VMX C5 N7 C6 .
VMX C6 C5 N6 .
VMX N1 C6 . .
VMX N6 C6 HN6 .
VMX HN6A N6 . .
VMX HN6 N6 . END
VMX N1 C2 . ADD
VMX C4 C5 . ADD
VMX "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
VMX C1S S single 1.662 0.020
VMX O2S S double 1.436 0.020
VMX S O3S double 1.436 0.020
VMX "N5'" S single 1.600 0.020
VMX N1 C2 double 1.337 0.020
VMX N1 C6 single 1.350 0.020
VMX C2 N3 single 1.337 0.020
VMX N3 C4 double 1.355 0.020
VMX C4 C5 single 1.490 0.020
VMX C4 N9 single 1.337 0.020
VMX C6 C5 double 1.490 0.020
VMX C5 N7 single 1.350 0.020
VMX N6 C6 single 1.355 0.020
VMX N7 C8 double 1.350 0.020
VMX C8 N9 single 1.337 0.020
VMX N9 "C1'" single 1.485 0.020
VMX "C1'" "C2'" single 1.524 0.020
VMX "C1'" "O4'" single 1.426 0.020
VMX C11 C10 single 1.524 0.020
VMX C10 C1S single 1.524 0.020
VMX N12 C11 single 1.450 0.020
VMX "O2'" "C2'" single 1.432 0.020
VMX "C2'" "C3'" single 1.524 0.020
VMX "O3'" "C3'" single 1.432 0.020
VMX "C3'" "C4'" single 1.524 0.020
VMX "O4'" "C4'" single 1.426 0.020
VMX "C4'" "C5'" single 1.524 0.020
VMX "C5'" "N5'" single 1.450 0.020
VMX H2 C2 single 1.083 0.020
VMX HN6 N6 single 1.010 0.020
VMX HN6A N6 single 1.010 0.020
VMX H8 C8 single 1.083 0.020
VMX "H1'" "C1'" single 1.099 0.020
VMX H10 C10 single 1.092 0.020
VMX H10A C10 single 1.092 0.020
VMX H11 C11 single 1.092 0.020
VMX H11A C11 single 1.092 0.020
VMX HN12 N12 single 1.010 0.020
VMX HN1A N12 single 1.010 0.020
VMX H1S C1S single 1.092 0.020
VMX H1SA C1S single 1.092 0.020
VMX "H2'" "C2'" single 1.099 0.020
VMX "HO2'" "O2'" single 0.967 0.020
VMX "H3'" "C3'" single 1.099 0.020
VMX "HO3'" "O3'" single 0.967 0.020
VMX "H4'" "C4'" single 1.099 0.020
VMX "H5'" "C5'" single 1.092 0.020
VMX "H5'A" "C5'" single 1.092 0.020
VMX "HN5'" "N5'" 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
VMX O3S S O2S 109.500 3.000
VMX O3S S C1S 109.500 3.000
VMX O3S S "N5'" 109.500 3.000
VMX O2S S C1S 109.500 3.000
VMX O2S S "N5'" 109.500 3.000
VMX C1S S "N5'" 109.500 3.000
VMX S C1S H1S 109.500 3.000
VMX S C1S H1SA 109.500 3.000
VMX S C1S C10 109.500 3.000
VMX H1S C1S H1SA 107.900 3.000
VMX H1S C1S C10 109.470 3.000
VMX H1SA C1S C10 109.470 3.000
VMX C1S C10 H10 109.470 3.000
VMX C1S C10 H10A 109.470 3.000
VMX C1S C10 C11 111.000 3.000
VMX H10 C10 H10A 107.900 3.000
VMX H10 C10 C11 109.470 3.000
VMX H10A C10 C11 109.470 3.000
VMX C10 C11 H11 109.470 3.000
VMX C10 C11 H11A 109.470 3.000
VMX C10 C11 N12 109.470 3.000
VMX H11 C11 H11A 107.900 3.000
VMX H11 C11 N12 109.470 3.000
VMX H11A C11 N12 109.470 3.000
VMX C11 N12 HN1A 120.000 3.000
VMX C11 N12 HN12 120.000 3.000
VMX HN1A N12 HN12 120.000 3.000
VMX S "N5'" "HN5'" 120.000 3.000
VMX S "N5'" "C5'" 120.000 3.000
VMX "HN5'" "N5'" "C5'" 118.500 3.000
VMX "N5'" "C5'" "H5'" 109.470 3.000
VMX "N5'" "C5'" "H5'A" 109.470 3.000
VMX "N5'" "C5'" "C4'" 110.000 3.000
VMX "H5'" "C5'" "H5'A" 107.900 3.000
VMX "H5'" "C5'" "C4'" 109.470 3.000
VMX "H5'A" "C5'" "C4'" 109.470 3.000
VMX "C5'" "C4'" "H4'" 108.340 3.000
VMX "C5'" "C4'" "C3'" 111.000 3.000
VMX "C5'" "C4'" "O4'" 109.470 3.000
VMX "H4'" "C4'" "C3'" 108.340 3.000
VMX "H4'" "C4'" "O4'" 109.470 3.000
VMX "C3'" "C4'" "O4'" 109.470 3.000
VMX "C4'" "C3'" "H3'" 108.340 3.000
VMX "C4'" "C3'" "O3'" 109.470 3.000
VMX "C4'" "C3'" "C2'" 111.000 3.000
VMX "H3'" "C3'" "O3'" 109.470 3.000
VMX "H3'" "C3'" "C2'" 108.340 3.000
VMX "O3'" "C3'" "C2'" 109.470 3.000
VMX "C3'" "O3'" "HO3'" 109.470 3.000
VMX "C3'" "C2'" "H2'" 108.340 3.000
VMX "C3'" "C2'" "O2'" 109.470 3.000
VMX "C3'" "C2'" "C1'" 111.000 3.000
VMX "H2'" "C2'" "O2'" 109.470 3.000
VMX "H2'" "C2'" "C1'" 108.340 3.000
VMX "O2'" "C2'" "C1'" 109.470 3.000
VMX "C2'" "O2'" "HO2'" 109.470 3.000
VMX "C4'" "O4'" "C1'" 111.800 3.000
VMX "O4'" "C1'" "H1'" 109.470 3.000
VMX "O4'" "C1'" N9 109.470 3.000
VMX "O4'" "C1'" "C2'" 109.470 3.000
VMX "H1'" "C1'" N9 109.470 3.000
VMX "H1'" "C1'" "C2'" 108.340 3.000
VMX N9 "C1'" "C2'" 109.470 3.000
VMX "C1'" N9 C4 126.000 3.000
VMX "C1'" N9 C8 126.000 3.000
VMX C4 N9 C8 108.000 3.000
VMX N9 C4 N3 132.000 3.000
VMX N9 C4 C5 108.000 3.000
VMX N3 C4 C5 120.000 3.000
VMX C4 N3 C2 120.000 3.000
VMX N3 C2 H2 120.000 3.000
VMX N3 C2 N1 120.000 3.000
VMX H2 C2 N1 120.000 3.000
VMX N9 C8 H8 126.000 3.000
VMX N9 C8 N7 108.000 3.000
VMX H8 C8 N7 126.000 3.000
VMX C8 N7 C5 108.000 3.000
VMX N7 C5 C6 132.000 3.000
VMX N7 C5 C4 108.000 3.000
VMX C6 C5 C4 120.000 3.000
VMX C5 C6 N1 120.000 3.000
VMX C5 C6 N6 120.000 3.000
VMX N1 C6 N6 120.000 3.000
VMX C6 N1 C2 120.000 3.000
VMX C6 N6 HN6A 120.000 3.000
VMX C6 N6 HN6 120.000 3.000
VMX 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
VMX var_1 O3S S C1S C10 68.369 20.000 1
VMX var_2 S C1S C10 C11 -179.983 20.000 3
VMX var_3 C1S C10 C11 N12 -179.985 20.000 3
VMX var_4 C10 C11 N12 HN12 179.983 20.000 1
VMX var_5 O3S S "N5'" "C5'" -178.897 20.000 1
VMX var_6 S "N5'" "C5'" "C4'" 164.972 20.000 3
VMX var_7 "N5'" "C5'" "C4'" "O4'" 67.153 20.000 3
VMX var_8 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
VMX var_9 "C4'" "C3'" "O3'" "HO3'" 176.240 20.000 1
VMX var_10 "C4'" "C3'" "C2'" "O2'" -150.000 20.000 3
VMX var_11 "C3'" "C2'" "O2'" "HO2'" -67.346 20.000 1
VMX var_12 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
VMX var_13 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
VMX var_14 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
VMX var_15 "O4'" "C1'" N9 C8 19.082 20.000 1
VMX CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
VMX CONST_2 N9 C4 C5 N7 0.000 0.000 0
VMX CONST_3 N9 C4 N3 C2 180.000 0.000 0
VMX CONST_4 C4 N3 C2 N1 0.000 0.000 0
VMX CONST_5 "C1'" N9 C8 N7 180.000 0.000 0
VMX CONST_6 N9 C8 N7 C5 0.000 0.000 0
VMX CONST_7 C8 N7 C5 C6 180.000 0.000 0
VMX CONST_8 N7 C5 C6 N6 0.000 0.000 0
VMX CONST_9 C5 C6 N1 C2 0.000 0.000 0
VMX CONST_10 C6 N1 C2 N3 0.000 0.000 0
VMX CONST_11 C5 C6 N6 HN6 -179.970 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
VMX chir_01 S C1S O2S O3S negativ
VMX chir_02 "C1'" N9 "C2'" "O4'" negativ
VMX chir_03 "C2'" "C1'" "O2'" "C3'" positiv
VMX chir_04 "C3'" "C2'" "O3'" "C4'" positiv
VMX chir_05 "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
VMX plan-1 N1 0.020
VMX plan-1 C2 0.020
VMX plan-1 C6 0.020
VMX plan-1 N3 0.020
VMX plan-1 H2 0.020
VMX plan-1 C4 0.020
VMX plan-1 C5 0.020
VMX plan-1 N9 0.020
VMX plan-1 N7 0.020
VMX plan-1 C8 0.020
VMX plan-1 N6 0.020
VMX plan-1 H8 0.020
VMX plan-1 "C1'" 0.020
VMX plan-1 HN6A 0.020
VMX plan-1 HN6 0.020
VMX plan-2 N6 0.020
VMX plan-2 C6 0.020
VMX plan-2 HN6 0.020
VMX plan-2 HN6A 0.020
VMX plan-3 N12 0.020
VMX plan-3 C11 0.020
VMX plan-3 HN12 0.020
VMX plan-3 HN1A 0.020
VMX plan-4 "N5'" 0.020
VMX plan-4 S 0.020
VMX plan-4 "C5'" 0.020
VMX plan-4 "HN5'" 0.020
# ------------------------------------------------------
|
