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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
MSP MSP '5'-O-[(L-METHIONYL)-SULPHAMOYL]ADENO' non-polymer 56 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSP
#
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
MSP O1 O O 0.000 0.000 0.000 0.000
MSP C9 C C 0.000 -0.167 -0.108 -1.197
MSP CA C CH1 0.000 -0.138 1.115 -2.076
MSP HA H H 0.000 -0.922 1.034 -2.842
MSP CB C CH2 0.000 1.229 1.222 -2.755
MSP HB1 H H 0.000 1.444 0.295 -3.290
MSP HB2 H H 0.000 1.998 1.391 -1.999
MSP CG C CH2 0.000 1.217 2.391 -3.742
MSP HG1 H H 0.000 1.002 3.317 -3.205
MSP HG2 H H 0.000 0.446 2.221 -4.497
MSP SD S S2 0.000 2.837 2.519 -4.548
MSP CE C CH3 0.000 2.540 3.944 -5.629
MSP HE3 H H 0.000 2.282 4.795 -5.047
MSP HE2 H H 0.000 3.415 4.164 -6.190
MSP HE1 H H 0.000 1.744 3.732 -6.300
MSP N2 N NH2 0.000 -0.374 2.311 -1.258
MSP HN22 H H 0.000 -1.167 2.912 -1.447
MSP HN21 H H 0.000 0.256 2.544 -0.499
MSP N8 N NH1 0.000 -0.378 -1.324 -1.739
MSP HN8 H H 0.000 -0.517 -1.415 -2.736
MSP S1 S ST 0.000 -0.410 -2.668 -0.773
MSP O1S O OS 0.000 -0.706 -3.757 -1.637
MSP O2S O OS 0.000 0.735 -2.570 0.063
MSP "O5'" O O2 0.000 -1.611 -2.536 0.152
MSP "C5'" C CH2 0.000 -2.772 -2.810 -0.636
MSP "H5'1" H H 0.000 -2.704 -3.822 -1.042
MSP "H5'2" H H 0.000 -2.832 -2.093 -1.457
MSP "C4'" C CH1 0.000 -4.022 -2.693 0.239
MSP "H4'" H H 0.000 -3.922 -3.339 1.123
MSP "C3'" C CH1 0.000 -5.268 -3.101 -0.569
MSP "H3'" H H 0.000 -4.992 -3.336 -1.607
MSP "O3'" O OH1 0.000 -5.923 -4.216 0.038
MSP H2 H H 0.000 -6.733 -4.418 -0.451
MSP "C2'" C CH1 0.000 -6.175 -1.844 -0.522
MSP H1 H H 0.000 -6.055 -1.239 -1.431
MSP "O2'" O OH1 0.000 -7.544 -2.212 -0.331
MSP "H2'" H H 0.000 -7.864 -2.678 -1.115
MSP "C1'" C CH1 0.000 -5.626 -1.094 0.719
MSP "H1'" H H 0.000 -6.044 -1.518 1.643
MSP "O4'" O O2 0.000 -4.204 -1.327 0.651
MSP N9 N NR5 0.000 -5.919 0.338 0.630
MSP C4 C CH1 0.000 -6.724 1.138 1.559
MSP H4 H H 0.000 -7.800 0.962 1.425
MSP C5 C CR56 0.000 -6.325 2.562 1.162
MSP N7 N NRD5 0.000 -5.763 2.456 -0.056
MSP C8 C CR15 0.000 -5.500 1.220 -0.350
MSP H8 H H 0.000 -5.006 0.912 -1.264
MSP N3 N NRD6 0.000 -6.314 0.979 2.961
MSP C2 C CR16 0.000 -6.516 1.997 3.760
MSP H3 H H 0.000 -6.247 1.935 4.807
MSP N1 N NR16 0.000 -7.078 3.152 3.247
MSP HN1 H H 0.000 -7.833 3.667 3.743
MSP C6 C CR6 0.000 -6.561 3.590 2.003
MSP N6 N NH2 0.000 -6.323 4.924 1.685
MSP HN62 H H 0.000 -6.518 5.660 2.359
MSP HN61 H H 0.000 -5.951 5.182 0.775
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
MSP O1 n/a C9 START
MSP C9 O1 N8 .
MSP CA C9 N2 .
MSP HA CA . .
MSP CB CA CG .
MSP HB1 CB . .
MSP HB2 CB . .
MSP CG CB SD .
MSP HG1 CG . .
MSP HG2 CG . .
MSP SD CG CE .
MSP CE SD HE1 .
MSP HE3 CE . .
MSP HE2 CE . .
MSP HE1 CE . .
MSP N2 CA HN21 .
MSP HN22 N2 . .
MSP HN21 N2 . .
MSP N8 C9 S1 .
MSP HN8 N8 . .
MSP S1 N8 "O5'" .
MSP O1S S1 . .
MSP O2S S1 . .
MSP "O5'" S1 "C5'" .
MSP "C5'" "O5'" "C4'" .
MSP "H5'1" "C5'" . .
MSP "H5'2" "C5'" . .
MSP "C4'" "C5'" "C3'" .
MSP "H4'" "C4'" . .
MSP "C3'" "C4'" "C2'" .
MSP "H3'" "C3'" . .
MSP "O3'" "C3'" H2 .
MSP H2 "O3'" . .
MSP "C2'" "C3'" "C1'" .
MSP H1 "C2'" . .
MSP "O2'" "C2'" "H2'" .
MSP "H2'" "O2'" . .
MSP "C1'" "C2'" N9 .
MSP "H1'" "C1'" . .
MSP "O4'" "C1'" . .
MSP N9 "C1'" C4 .
MSP C4 N9 N3 .
MSP H4 C4 . .
MSP C5 C4 N7 .
MSP N7 C5 C8 .
MSP C8 N7 H8 .
MSP H8 C8 . .
MSP N3 C4 C2 .
MSP C2 N3 N1 .
MSP H3 C2 . .
MSP N1 C2 C6 .
MSP HN1 N1 . .
MSP C6 N1 N6 .
MSP N6 C6 HN61 .
MSP HN62 N6 . .
MSP HN61 N6 . END
MSP "C4'" "O4'" . ADD
MSP N9 C8 . ADD
MSP 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
MSP N2 CA single 1.450 0.020
MSP HN21 N2 single 1.010 0.020
MSP HN22 N2 single 1.010 0.020
MSP CB CA single 1.524 0.020
MSP CA C9 single 1.500 0.020
MSP HA CA single 1.099 0.020
MSP CG CB single 1.524 0.020
MSP HB1 CB single 1.092 0.020
MSP HB2 CB single 1.092 0.020
MSP SD CG single 1.762 0.020
MSP HG1 CG single 1.092 0.020
MSP HG2 CG single 1.092 0.020
MSP CE SD single 1.762 0.020
MSP HE1 CE single 1.059 0.020
MSP HE2 CE single 1.059 0.020
MSP HE3 CE single 1.059 0.020
MSP N8 C9 single 1.330 0.020
MSP C9 O1 double 1.220 0.020
MSP S1 N8 single 1.600 0.020
MSP HN8 N8 single 1.010 0.020
MSP O1S S1 double 1.436 0.020
MSP O2S S1 double 1.436 0.020
MSP "O5'" S1 single 1.535 0.020
MSP "C5'" "O5'" single 1.426 0.020
MSP "C4'" "C5'" single 1.524 0.020
MSP "H5'1" "C5'" single 1.092 0.020
MSP "H5'2" "C5'" single 1.092 0.020
MSP "C4'" "O4'" single 1.426 0.020
MSP "C3'" "C4'" single 1.524 0.020
MSP "H4'" "C4'" single 1.099 0.020
MSP "O4'" "C1'" single 1.426 0.020
MSP "O3'" "C3'" single 1.432 0.020
MSP "C2'" "C3'" single 1.524 0.020
MSP "H3'" "C3'" single 1.099 0.020
MSP H2 "O3'" single 0.967 0.020
MSP "O2'" "C2'" single 1.432 0.020
MSP "C1'" "C2'" single 1.524 0.020
MSP H1 "C2'" single 1.099 0.020
MSP "H2'" "O2'" single 0.967 0.020
MSP N9 "C1'" single 1.485 0.020
MSP "H1'" "C1'" single 1.099 0.020
MSP N9 C8 single 1.337 0.020
MSP C4 N9 single 1.485 0.020
MSP C8 N7 double 1.350 0.020
MSP H8 C8 single 1.083 0.020
MSP N7 C5 single 1.350 0.020
MSP C5 C6 double 1.490 0.020
MSP C5 C4 single 1.460 0.020
MSP N6 C6 single 1.355 0.020
MSP C6 N1 single 1.337 0.020
MSP HN61 N6 single 1.010 0.020
MSP HN62 N6 single 1.010 0.020
MSP N1 C2 single 1.337 0.020
MSP HN1 N1 single 1.040 0.020
MSP C2 N3 double 1.337 0.020
MSP H3 C2 single 1.083 0.020
MSP N3 C4 single 1.465 0.020
MSP H4 C4 single 1.099 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
MSP O1 C9 CA 120.500 3.000
MSP O1 C9 N8 123.000 3.000
MSP CA C9 N8 116.500 3.000
MSP C9 CA HA 108.810 3.000
MSP C9 CA CB 109.470 3.000
MSP C9 CA N2 109.470 3.000
MSP HA CA CB 108.340 3.000
MSP HA CA N2 109.470 3.000
MSP CB CA N2 109.470 3.000
MSP CA CB HB1 109.470 3.000
MSP CA CB HB2 109.470 3.000
MSP CA CB CG 111.000 3.000
MSP HB1 CB HB2 107.900 3.000
MSP HB1 CB CG 109.470 3.000
MSP HB2 CB CG 109.470 3.000
MSP CB CG HG1 109.470 3.000
MSP CB CG HG2 109.470 3.000
MSP CB CG SD 109.500 3.000
MSP HG1 CG HG2 107.900 3.000
MSP HG1 CG SD 109.500 3.000
MSP HG2 CG SD 109.500 3.000
MSP CG SD CE 100.025 3.000
MSP SD CE HE3 109.500 3.000
MSP SD CE HE2 109.500 3.000
MSP SD CE HE1 109.500 3.000
MSP HE3 CE HE2 109.470 3.000
MSP HE3 CE HE1 109.470 3.000
MSP HE2 CE HE1 109.470 3.000
MSP CA N2 HN22 120.000 3.000
MSP CA N2 HN21 120.000 3.000
MSP HN22 N2 HN21 120.000 3.000
MSP C9 N8 HN8 120.000 3.000
MSP C9 N8 S1 120.000 3.000
MSP HN8 N8 S1 120.000 3.000
MSP N8 S1 O1S 109.500 3.000
MSP N8 S1 O2S 109.500 3.000
MSP N8 S1 "O5'" 109.500 3.000
MSP O1S S1 O2S 109.500 3.000
MSP O1S S1 "O5'" 109.500 3.000
MSP O2S S1 "O5'" 109.500 3.000
MSP S1 "O5'" "C5'" 120.000 3.000
MSP "O5'" "C5'" "H5'1" 109.470 3.000
MSP "O5'" "C5'" "H5'2" 109.470 3.000
MSP "O5'" "C5'" "C4'" 109.470 3.000
MSP "H5'1" "C5'" "H5'2" 107.900 3.000
MSP "H5'1" "C5'" "C4'" 109.470 3.000
MSP "H5'2" "C5'" "C4'" 109.470 3.000
MSP "C5'" "C4'" "H4'" 108.340 3.000
MSP "C5'" "C4'" "C3'" 111.000 3.000
MSP "C5'" "C4'" "O4'" 109.470 3.000
MSP "H4'" "C4'" "C3'" 108.340 3.000
MSP "H4'" "C4'" "O4'" 109.470 3.000
MSP "C3'" "C4'" "O4'" 109.470 3.000
MSP "C4'" "C3'" "H3'" 108.340 3.000
MSP "C4'" "C3'" "O3'" 109.470 3.000
MSP "C4'" "C3'" "C2'" 111.000 3.000
MSP "H3'" "C3'" "O3'" 109.470 3.000
MSP "H3'" "C3'" "C2'" 108.340 3.000
MSP "O3'" "C3'" "C2'" 109.470 3.000
MSP "C3'" "O3'" H2 109.470 3.000
MSP "C3'" "C2'" H1 108.340 3.000
MSP "C3'" "C2'" "O2'" 109.470 3.000
MSP "C3'" "C2'" "C1'" 111.000 3.000
MSP H1 "C2'" "O2'" 109.470 3.000
MSP H1 "C2'" "C1'" 108.340 3.000
MSP "O2'" "C2'" "C1'" 109.470 3.000
MSP "C2'" "O2'" "H2'" 109.470 3.000
MSP "C2'" "C1'" "H1'" 108.340 3.000
MSP "C2'" "C1'" "O4'" 109.470 3.000
MSP "C2'" "C1'" N9 109.470 3.000
MSP "H1'" "C1'" "O4'" 109.470 3.000
MSP "H1'" "C1'" N9 109.470 3.000
MSP "O4'" "C1'" N9 109.470 3.000
MSP "C1'" "O4'" "C4'" 111.800 3.000
MSP "C1'" N9 C4 108.000 3.000
MSP "C1'" N9 C8 126.000 3.000
MSP C4 N9 C8 126.000 3.000
MSP N9 C4 H4 109.470 3.000
MSP N9 C4 C5 109.500 3.000
MSP N9 C4 N3 109.500 3.000
MSP H4 C4 C5 109.500 3.000
MSP H4 C4 N3 109.500 3.000
MSP C5 C4 N3 109.500 3.000
MSP C4 C5 N7 120.000 3.000
MSP C4 C5 C6 120.000 3.000
MSP N7 C5 C6 132.000 3.000
MSP C5 N7 C8 108.000 3.000
MSP N7 C8 H8 126.000 3.000
MSP N7 C8 N9 108.000 3.000
MSP H8 C8 N9 126.000 3.000
MSP C4 N3 C2 120.000 3.000
MSP N3 C2 H3 120.000 3.000
MSP N3 C2 N1 120.000 3.000
MSP H3 C2 N1 120.000 3.000
MSP C2 N1 HN1 120.000 3.000
MSP C2 N1 C6 120.000 3.000
MSP HN1 N1 C6 120.000 3.000
MSP N1 C6 N6 120.000 3.000
MSP N1 C6 C5 120.000 3.000
MSP N6 C6 C5 120.000 3.000
MSP C6 N6 HN62 120.000 3.000
MSP C6 N6 HN61 120.000 3.000
MSP 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
MSP var_1 O1 C9 CA N2 -19.960 20.000 3
MSP var_2 C9 CA CB CG 174.993 20.000 3
MSP var_3 CA CB CG SD -179.974 20.000 3
MSP var_4 CB CG SD CE -179.982 20.000 1
MSP var_5 CG SD CE HE1 -60.038 20.000 1
MSP var_6 C9 CA N2 HN21 60.005 20.000 1
MSP CONST_1 O1 C9 N8 S1 0.000 0.000 0
MSP var_7 C9 N8 S1 "O5'" 64.999 20.000 1
MSP var_8 N8 S1 "O5'" "C5'" 74.997 20.000 1
MSP var_9 S1 "O5'" "C5'" "C4'" -179.990 20.000 1
MSP var_10 "O5'" "C5'" "C4'" "C3'" -175.314 20.000 3
MSP var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
MSP var_12 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
MSP var_13 "C4'" "C3'" "O3'" H2 176.234 20.000 1
MSP var_14 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
MSP var_15 "C3'" "C2'" "O2'" "H2'" -67.351 20.000 1
MSP var_16 "C3'" "C2'" "C1'" N9 150.000 20.000 3
MSP var_17 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
MSP var_18 "C2'" "C1'" N9 C4 119.120 20.000 1
MSP CONST_2 "C1'" N9 C8 N7 180.000 0.000 0
MSP CONST_3 "C1'" N9 C4 N3 60.000 0.000 0
MSP CONST_4 N9 C4 C5 N7 30.000 0.000 0
MSP CONST_5 C4 C5 C6 N1 0.000 0.000 0
MSP CONST_6 C4 C5 N7 C8 0.000 0.000 0
MSP CONST_7 C5 N7 C8 N9 0.000 0.000 0
MSP CONST_8 N9 C4 N3 C2 150.000 0.000 0
MSP CONST_9 C4 N3 C2 N1 0.000 0.000 0
MSP CONST_10 N3 C2 N1 C6 -30.000 0.000 0
MSP CONST_11 C2 N1 C6 N6 -150.000 0.000 0
MSP CONST_12 N1 C6 N6 HN61 -179.980 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
MSP chir_01 CA N2 CB C9 negativ
MSP chir_02 S1 N8 O1S O2S negativ
MSP chir_03 "C4'" "C5'" "O4'" "C3'" negativ
MSP chir_04 "C3'" "C4'" "O3'" "C2'" negativ
MSP chir_05 "C2'" "C3'" "O2'" "C1'" negativ
MSP chir_06 "C1'" "O4'" "C2'" N9 positiv
MSP chir_07 C4 N9 C5 N3 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
MSP plan-1 N2 0.020
MSP plan-1 CA 0.020
MSP plan-1 HN21 0.020
MSP plan-1 HN22 0.020
MSP plan-2 C9 0.020
MSP plan-2 CA 0.020
MSP plan-2 N8 0.020
MSP plan-2 O1 0.020
MSP plan-2 HN8 0.020
MSP plan-3 N8 0.020
MSP plan-3 C9 0.020
MSP plan-3 S1 0.020
MSP plan-3 HN8 0.020
MSP plan-4 N9 0.020
MSP plan-4 "C1'" 0.020
MSP plan-4 C8 0.020
MSP plan-4 C4 0.020
MSP plan-4 N7 0.020
MSP plan-4 H8 0.020
MSP plan-4 C5 0.020
MSP plan-4 C6 0.020
MSP plan-4 N1 0.020
MSP plan-4 C2 0.020
MSP plan-4 N3 0.020
MSP plan-4 N6 0.020
MSP plan-4 HN1 0.020
MSP plan-4 H3 0.020
MSP plan-4 HN62 0.020
MSP plan-4 HN61 0.020
MSP plan-5 N6 0.020
MSP plan-5 C6 0.020
MSP plan-5 HN61 0.020
MSP plan-5 HN62 0.020
# ------------------------------------------------------
|
