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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
WXV WXV 'N,1-DIMETHYL-8-{[1-(METHYLSULFONYL)P' non-polymer 52 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_WXV
#
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
WXV O28 O OS 0.000 0.000 0.000 0.000
WXV S25 S ST 0.000 -0.513 -1.165 -0.630
WXV O27 O OS 0.000 -0.703 -1.216 -2.037
WXV C26 C CH3 0.000 0.370 -2.642 -0.053
WXV H263 H H 0.000 1.382 -2.645 -0.400
WXV H262 H H 0.000 0.390 -2.686 1.016
WXV H261 H H 0.000 -0.100 -3.535 -0.408
WXV N22 N N 0.000 -2.040 -1.328 -0.006
WXV C21 C CH2 0.000 -2.370 -0.780 1.316
WXV H211 H H 0.000 -1.527 -0.199 1.696
WXV H212 H H 0.000 -2.591 -1.594 2.009
WXV C20 C CH2 0.000 -3.597 0.126 1.182
WXV H202 H H 0.000 -3.346 0.992 0.565
WXV H201 H H 0.000 -3.911 0.465 2.171
WXV C23 C CH2 0.000 -3.088 -2.023 -0.765
WXV H231 H H 0.000 -3.370 -2.942 -0.249
WXV H232 H H 0.000 -2.721 -2.266 -1.764
WXV C24 C CH2 0.000 -4.308 -1.102 -0.877
WXV H241 H H 0.000 -5.129 -1.640 -1.356
WXV H242 H H 0.000 -4.050 -0.225 -1.475
WXV C19 C CH1 0.000 -4.735 -0.657 0.524
WXV H19 H H 0.000 -4.971 -1.541 1.133
WXV N17 N NH1 0.000 -5.921 0.196 0.424
WXV H17 H H 0.000 -5.820 1.201 0.399
WXV C14 C CR6 0.000 -7.181 -0.373 0.362
WXV N15 N NRD6 0.000 -7.287 -1.699 0.397
WXV C16 C CR16 0.000 -8.458 -2.298 0.342
WXV H16 H H 0.000 -8.529 -3.378 0.370
WXV C11 C CR66 0.000 -9.615 -1.507 0.245
WXV C1 C CR16 0.000 -10.900 -2.082 0.184
WXV H1 H H 0.000 -11.011 -3.159 0.210
WXV N13 N NRD6 0.000 -8.232 0.419 0.273
WXV C12 C CR66 0.000 -9.464 -0.099 0.212
WXV C3 C CR56 0.000 -10.611 0.715 0.116
WXV N7 N NR5 0.000 -10.831 2.062 0.060
WXV C8 C CH3 0.000 -9.773 3.075 0.096
WXV H83C H H 0.000 -10.149 3.955 0.546
WXV H82C H H 0.000 -8.957 2.707 0.658
WXV H81C H H 0.000 -9.460 3.286 -0.892
WXV N6 N NRD5 0.000 -12.085 2.325 -0.025
WXV C5 C CR5 0.000 -12.814 1.228 -0.038
WXV C4 C CR56 0.000 -11.872 0.106 0.056
WXV C2 C CR16 0.000 -11.998 -1.291 0.091
WXV H2 H H 0.000 -12.981 -1.743 0.044
WXV C9 C C 0.000 -14.283 1.143 -0.127
WXV O10 O O 0.000 -14.830 0.058 -0.128
WXV N18 N NH1 0.000 -15.019 2.270 -0.207
WXV H18 H H 0.000 -14.564 3.171 -0.206
WXV C29 C CH3 0.000 -16.478 2.186 -0.296
WXV H293 H H 0.000 -16.888 3.163 -0.351
WXV H292 H H 0.000 -16.752 1.642 -1.163
WXV H291 H H 0.000 -16.860 1.694 0.562
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
WXV O28 n/a S25 START
WXV S25 O28 N22 .
WXV O27 S25 . .
WXV C26 S25 H261 .
WXV H263 C26 . .
WXV H262 C26 . .
WXV H261 C26 . .
WXV N22 S25 C23 .
WXV C21 N22 C20 .
WXV H211 C21 . .
WXV H212 C21 . .
WXV C20 C21 H201 .
WXV H202 C20 . .
WXV H201 C20 . .
WXV C23 N22 C24 .
WXV H231 C23 . .
WXV H232 C23 . .
WXV C24 C23 C19 .
WXV H241 C24 . .
WXV H242 C24 . .
WXV C19 C24 N17 .
WXV H19 C19 . .
WXV N17 C19 C14 .
WXV H17 N17 . .
WXV C14 N17 N13 .
WXV N15 C14 C16 .
WXV C16 N15 C11 .
WXV H16 C16 . .
WXV C11 C16 C1 .
WXV C1 C11 H1 .
WXV H1 C1 . .
WXV N13 C14 C12 .
WXV C12 N13 C3 .
WXV C3 C12 N7 .
WXV N7 C3 N6 .
WXV C8 N7 H81C .
WXV H83C C8 . .
WXV H82C C8 . .
WXV H81C C8 . .
WXV N6 N7 C5 .
WXV C5 N6 C9 .
WXV C4 C5 C2 .
WXV C2 C4 H2 .
WXV H2 C2 . .
WXV C9 C5 N18 .
WXV O10 C9 . .
WXV N18 C9 C29 .
WXV H18 N18 . .
WXV C29 N18 H291 .
WXV H293 C29 . .
WXV H292 C29 . .
WXV H291 C29 . END
WXV C1 C2 . ADD
WXV C3 C4 . ADD
WXV C11 C12 . ADD
WXV C19 C20 . 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
WXV C1 C2 single 1.390 0.020
WXV C1 C11 double 1.390 0.020
WXV C2 C4 double 1.390 0.020
WXV C3 C4 single 1.490 0.020
WXV N7 C3 single 1.337 0.020
WXV C3 C12 double 1.390 0.020
WXV C4 C5 single 1.490 0.020
WXV C5 N6 double 1.350 0.020
WXV C9 C5 single 1.490 0.020
WXV N6 N7 single 1.402 0.020
WXV C8 N7 single 1.485 0.020
WXV O10 C9 double 1.220 0.020
WXV N18 C9 single 1.330 0.020
WXV C11 C12 single 1.490 0.020
WXV C11 C16 single 1.390 0.020
WXV C12 N13 single 1.350 0.020
WXV N13 C14 double 1.350 0.020
WXV N15 C14 single 1.350 0.020
WXV C14 N17 single 1.350 0.020
WXV C16 N15 double 1.337 0.020
WXV N17 C19 single 1.450 0.020
WXV C29 N18 single 1.450 0.020
WXV C19 C20 single 1.524 0.020
WXV C19 C24 single 1.524 0.020
WXV C20 C21 single 1.524 0.020
WXV C21 N22 single 1.455 0.020
WXV C23 N22 single 1.455 0.020
WXV N22 S25 single 1.520 0.020
WXV C24 C23 single 1.524 0.020
WXV C26 S25 single 1.662 0.020
WXV O27 S25 double 1.436 0.020
WXV S25 O28 double 1.436 0.020
WXV H1 C1 single 1.083 0.020
WXV H2 C2 single 1.083 0.020
WXV H81C C8 single 1.059 0.020
WXV H82C C8 single 1.059 0.020
WXV H83C C8 single 1.059 0.020
WXV H18 N18 single 1.010 0.020
WXV H16 C16 single 1.083 0.020
WXV H17 N17 single 1.010 0.020
WXV H19 C19 single 1.099 0.020
WXV H291 C29 single 1.059 0.020
WXV H292 C29 single 1.059 0.020
WXV H293 C29 single 1.059 0.020
WXV H201 C20 single 1.092 0.020
WXV H202 C20 single 1.092 0.020
WXV H241 C24 single 1.092 0.020
WXV H242 C24 single 1.092 0.020
WXV H211 C21 single 1.092 0.020
WXV H212 C21 single 1.092 0.020
WXV H231 C23 single 1.092 0.020
WXV H232 C23 single 1.092 0.020
WXV H261 C26 single 1.059 0.020
WXV H262 C26 single 1.059 0.020
WXV H263 C26 single 1.059 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
WXV O28 S25 O27 109.500 3.000
WXV O28 S25 C26 109.500 3.000
WXV O28 S25 N22 109.500 3.000
WXV O27 S25 C26 109.500 3.000
WXV O27 S25 N22 109.500 3.000
WXV C26 S25 N22 109.500 3.000
WXV S25 C26 H263 109.500 3.000
WXV S25 C26 H262 109.500 3.000
WXV S25 C26 H261 109.500 3.000
WXV H263 C26 H262 109.470 3.000
WXV H263 C26 H261 109.470 3.000
WXV H262 C26 H261 109.470 3.000
WXV S25 N22 C21 120.000 3.000
WXV S25 N22 C23 120.000 3.000
WXV C21 N22 C23 120.000 3.000
WXV N22 C21 H211 109.470 3.000
WXV N22 C21 H212 109.470 3.000
WXV N22 C21 C20 105.000 3.000
WXV H211 C21 H212 107.900 3.000
WXV H211 C21 C20 109.470 3.000
WXV H212 C21 C20 109.470 3.000
WXV C21 C20 H202 109.470 3.000
WXV C21 C20 H201 109.470 3.000
WXV C21 C20 C19 111.000 3.000
WXV H202 C20 H201 107.900 3.000
WXV H202 C20 C19 109.470 3.000
WXV H201 C20 C19 109.470 3.000
WXV N22 C23 H231 109.470 3.000
WXV N22 C23 H232 109.470 3.000
WXV N22 C23 C24 105.000 3.000
WXV H231 C23 H232 107.900 3.000
WXV H231 C23 C24 109.470 3.000
WXV H232 C23 C24 109.470 3.000
WXV C23 C24 H241 109.470 3.000
WXV C23 C24 H242 109.470 3.000
WXV C23 C24 C19 111.000 3.000
WXV H241 C24 H242 107.900 3.000
WXV H241 C24 C19 109.470 3.000
WXV H242 C24 C19 109.470 3.000
WXV C24 C19 H19 108.340 3.000
WXV C24 C19 N17 110.000 3.000
WXV C24 C19 C20 109.470 3.000
WXV H19 C19 N17 108.550 3.000
WXV H19 C19 C20 108.340 3.000
WXV N17 C19 C20 110.000 3.000
WXV C19 N17 H17 118.500 3.000
WXV C19 N17 C14 120.000 3.000
WXV H17 N17 C14 120.000 3.000
WXV N17 C14 N15 120.000 3.000
WXV N17 C14 N13 120.000 3.000
WXV N15 C14 N13 120.000 3.000
WXV C14 N15 C16 120.000 3.000
WXV N15 C16 H16 120.000 3.000
WXV N15 C16 C11 120.000 3.000
WXV H16 C16 C11 120.000 3.000
WXV C16 C11 C1 120.000 3.000
WXV C16 C11 C12 120.000 3.000
WXV C1 C11 C12 120.000 3.000
WXV C11 C1 H1 120.000 3.000
WXV C11 C1 C2 120.000 3.000
WXV H1 C1 C2 120.000 3.000
WXV C14 N13 C12 120.000 3.000
WXV N13 C12 C3 120.000 3.000
WXV N13 C12 C11 120.000 3.000
WXV C3 C12 C11 120.000 3.000
WXV C12 C3 N7 120.000 3.000
WXV C12 C3 C4 120.000 3.000
WXV N7 C3 C4 108.000 3.000
WXV C3 N7 C8 126.000 3.000
WXV C3 N7 N6 108.000 3.000
WXV C8 N7 N6 108.000 3.000
WXV N7 C8 H83C 109.470 3.000
WXV N7 C8 H82C 109.470 3.000
WXV N7 C8 H81C 109.470 3.000
WXV H83C C8 H82C 109.470 3.000
WXV H83C C8 H81C 109.470 3.000
WXV H82C C8 H81C 109.470 3.000
WXV N7 N6 C5 108.000 3.000
WXV N6 C5 C4 108.000 3.000
WXV N6 C5 C9 126.000 3.000
WXV C4 C5 C9 108.000 3.000
WXV C5 C4 C2 126.000 3.000
WXV C5 C4 C3 108.000 3.000
WXV C2 C4 C3 120.000 3.000
WXV C4 C2 H2 120.000 3.000
WXV C4 C2 C1 120.000 3.000
WXV H2 C2 C1 120.000 3.000
WXV C5 C9 O10 120.500 3.000
WXV C5 C9 N18 120.000 3.000
WXV O10 C9 N18 123.000 3.000
WXV C9 N18 H18 120.000 3.000
WXV C9 N18 C29 121.500 3.000
WXV H18 N18 C29 118.500 3.000
WXV N18 C29 H293 109.470 3.000
WXV N18 C29 H292 109.470 3.000
WXV N18 C29 H291 109.470 3.000
WXV H293 C29 H292 109.470 3.000
WXV H293 C29 H291 109.470 3.000
WXV H292 C29 H291 109.470 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
WXV var_1 O28 S25 C26 H261 171.633 20.000 1
WXV var_2 O28 S25 N22 C23 153.947 20.000 1
WXV var_3 S25 N22 C21 C20 120.000 20.000 1
WXV var_4 N22 C21 C20 C19 60.000 20.000 3
WXV var_5 S25 N22 C23 C24 -120.000 20.000 1
WXV var_6 N22 C23 C24 C19 -60.000 20.000 3
WXV var_7 C23 C24 C19 N17 180.000 20.000 3
WXV var_8 C24 C19 C20 C21 -60.000 20.000 3
WXV var_9 C24 C19 N17 C14 84.927 20.000 3
WXV var_10 C19 N17 C14 N13 179.953 20.000 1
WXV CONST_1 N17 C14 N15 C16 180.000 0.000 0
WXV CONST_2 C14 N15 C16 C11 0.000 0.000 0
WXV CONST_3 N15 C16 C11 C1 180.000 0.000 0
WXV CONST_4 C16 C11 C12 N13 0.000 0.000 0
WXV CONST_5 C16 C11 C1 C2 180.000 0.000 0
WXV CONST_6 C11 C1 C2 C4 0.000 0.000 0
WXV CONST_7 N17 C14 N13 C12 180.000 0.000 0
WXV CONST_8 C14 N13 C12 C3 180.000 0.000 0
WXV CONST_9 N13 C12 C3 N7 0.000 0.000 0
WXV CONST_10 C12 C3 C4 C5 180.000 0.000 0
WXV CONST_11 C12 C3 N7 N6 180.000 0.000 0
WXV var_11 C3 N7 C8 H81C 90.091 20.000 1
WXV CONST_12 C3 N7 N6 C5 0.000 0.000 0
WXV CONST_13 N7 N6 C5 C9 180.000 0.000 0
WXV CONST_14 N6 C5 C4 C2 180.000 0.000 0
WXV CONST_15 C5 C4 C2 C1 180.000 0.000 0
WXV var_12 N6 C5 C9 N18 -0.027 20.000 1
WXV CONST_16 C5 C9 N18 C29 180.000 0.000 0
WXV var_13 C9 N18 C29 H291 60.000 20.000 1
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
WXV chir_01 C19 N17 C20 C24 positiv
WXV chir_02 S25 N22 C26 O27 negativ
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
WXV plan-1 C1 0.020
WXV plan-1 C2 0.020
WXV plan-1 C11 0.020
WXV plan-1 H1 0.020
WXV plan-1 C4 0.020
WXV plan-1 H2 0.020
WXV plan-1 C3 0.020
WXV plan-1 C5 0.020
WXV plan-1 N6 0.020
WXV plan-1 C9 0.020
WXV plan-1 N7 0.020
WXV plan-1 C8 0.020
WXV plan-1 C12 0.020
WXV plan-1 C16 0.020
WXV plan-1 N13 0.020
WXV plan-1 C14 0.020
WXV plan-1 N15 0.020
WXV plan-1 N17 0.020
WXV plan-1 H16 0.020
WXV plan-1 H17 0.020
WXV plan-2 C9 0.020
WXV plan-2 C5 0.020
WXV plan-2 O10 0.020
WXV plan-2 N18 0.020
WXV plan-2 H18 0.020
WXV plan-3 N17 0.020
WXV plan-3 C14 0.020
WXV plan-3 C19 0.020
WXV plan-3 H17 0.020
WXV plan-4 N18 0.020
WXV plan-4 C9 0.020
WXV plan-4 C29 0.020
WXV plan-4 H18 0.020
WXV plan-5 N22 0.020
WXV plan-5 C21 0.020
WXV plan-5 C23 0.020
WXV plan-5 S25 0.020
# ------------------------------------------------------
|
