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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
XMJ XMJ '4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]S' non-polymer 59 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMJ
#
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
XMJ O19 O OS 0.000 0.000 0.000 0.000
XMJ S4 S ST 0.000 -0.712 -1.165 -0.390
XMJ O7 O OS 0.000 -0.774 -2.376 0.350
XMJ C2 C C1 0.000 -0.081 -1.604 -1.975
XMJ H2 H H 0.000 -0.548 -2.393 -2.540
XMJ C1 C C1 0.000 0.968 -0.964 -2.472
XMJ H1 H H 0.000 1.434 -0.175 -1.907
XMJ C5 C CR6 0.000 1.498 -1.333 -3.802
XMJ C12 C CR16 0.000 0.896 -2.355 -4.536
XMJ H12 H H 0.000 0.041 -2.883 -4.132
XMJ C17 C CR16 0.000 1.392 -2.691 -5.778
XMJ H17 H H 0.000 0.921 -3.480 -6.352
XMJ C18 C CR6 0.000 2.491 -2.025 -6.293
XMJ CL6 CL CL 0.000 3.113 -2.457 -7.854
XMJ C15 C CR16 0.000 3.091 -1.008 -5.569
XMJ H15 H H 0.000 3.947 -0.486 -5.978
XMJ C3 C CR16 0.000 2.601 -0.660 -4.327
XMJ H3 H H 0.000 3.072 0.134 -3.761
XMJ N11 N N 0.000 -2.282 -0.684 -0.598
XMJ C10 C CH2 0.000 -2.623 0.720 -0.863
XMJ H102 H H 0.000 -2.849 0.850 -1.924
XMJ H101 H H 0.000 -1.781 1.360 -0.590
XMJ C14 C CH2 0.000 -3.395 -1.646 -0.520
XMJ H141 H H 0.000 -3.009 -2.651 -0.336
XMJ H142 H H 0.000 -3.962 -1.640 -1.453
XMJ C13 C CH2 0.000 -4.306 -1.229 0.635
XMJ H131 H H 0.000 -3.811 -1.471 1.578
XMJ H132 H H 0.000 -5.242 -1.786 0.562
XMJ N16 N N 0.000 -4.584 0.200 0.584
XMJ C8 C C 0.000 -3.824 1.096 -0.046
XMJ O9 O O 0.000 -4.116 2.270 0.049
XMJ C20 C CH2 0.000 -5.782 0.686 1.273
XMJ H201 H H 0.000 -6.546 -0.095 1.268
XMJ H202 H H 0.000 -6.164 1.570 0.758
XMJ C28 C CH1 0.000 -5.429 1.047 2.716
XMJ H28 H H 0.000 -4.657 1.830 2.722
XMJ C29 C CH2 0.000 -6.680 1.556 3.438
XMJ H291 H H 0.000 -7.473 0.808 3.367
XMJ H292 H H 0.000 -7.017 2.486 2.976
XMJ C25 C CH2 0.000 -6.345 1.808 4.910
XMJ H252 H H 0.000 -7.228 2.197 5.420
XMJ H251 H H 0.000 -5.537 2.539 4.975
XMJ C32 C CH2 0.000 -4.906 -0.194 3.444
XMJ H321 H H 0.000 -3.969 -0.520 2.985
XMJ H322 H H 0.000 -5.642 -0.998 3.373
XMJ C27 C CH2 0.000 -4.663 0.149 4.914
XMJ H271 H H 0.000 -3.943 0.967 4.979
XMJ H272 H H 0.000 -4.264 -0.728 5.427
XMJ N22 N NT 0.000 -5.924 0.555 5.544
XMJ C23 C CR6 0.000 -5.630 0.856 6.870
XMJ C24 C CR16 0.000 -5.197 -0.134 7.750
XMJ H24 H H 0.000 -5.083 -1.157 7.412
XMJ C26 C CR16 0.000 -5.757 2.159 7.353
XMJ H26 H H 0.000 -6.082 2.958 6.698
XMJ C31 C CR16 0.000 -5.461 2.415 8.675
XMJ H31 H H 0.000 -5.566 3.422 9.060
XMJ N30 N NRD6 0.000 -5.053 1.449 9.476
XMJ C21 C CR16 0.000 -4.915 0.205 9.057
XMJ H21 H H 0.000 -4.577 -0.557 9.747
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
XMJ O19 n/a S4 START
XMJ S4 O19 N11 .
XMJ O7 S4 . .
XMJ C2 S4 C1 .
XMJ H2 C2 . .
XMJ C1 C2 C5 .
XMJ H1 C1 . .
XMJ C5 C1 C12 .
XMJ C12 C5 C17 .
XMJ H12 C12 . .
XMJ C17 C12 C18 .
XMJ H17 C17 . .
XMJ C18 C17 C15 .
XMJ CL6 C18 . .
XMJ C15 C18 C3 .
XMJ H15 C15 . .
XMJ C3 C15 H3 .
XMJ H3 C3 . .
XMJ N11 S4 C14 .
XMJ C10 N11 H101 .
XMJ H102 C10 . .
XMJ H101 C10 . .
XMJ C14 N11 C13 .
XMJ H141 C14 . .
XMJ H142 C14 . .
XMJ C13 C14 N16 .
XMJ H131 C13 . .
XMJ H132 C13 . .
XMJ N16 C13 C20 .
XMJ C8 N16 O9 .
XMJ O9 C8 . .
XMJ C20 N16 C28 .
XMJ H201 C20 . .
XMJ H202 C20 . .
XMJ C28 C20 C32 .
XMJ H28 C28 . .
XMJ C29 C28 C25 .
XMJ H291 C29 . .
XMJ H292 C29 . .
XMJ C25 C29 H251 .
XMJ H252 C25 . .
XMJ H251 C25 . .
XMJ C32 C28 C27 .
XMJ H321 C32 . .
XMJ H322 C32 . .
XMJ C27 C32 N22 .
XMJ H271 C27 . .
XMJ H272 C27 . .
XMJ N22 C27 C23 .
XMJ C23 N22 C26 .
XMJ C24 C23 H24 .
XMJ H24 C24 . .
XMJ C26 C23 C31 .
XMJ H26 C26 . .
XMJ C31 C26 N30 .
XMJ H31 C31 . .
XMJ N30 C31 C21 .
XMJ C21 N30 H21 .
XMJ H21 C21 . END
XMJ C3 C5 . ADD
XMJ C8 C10 . ADD
XMJ C21 C24 . ADD
XMJ N22 C25 . 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
XMJ C1 C2 double 1.330 0.020
XMJ C5 C1 single 1.480 0.020
XMJ H1 C1 single 1.077 0.020
XMJ C2 S4 single 1.565 0.020
XMJ H2 C2 single 1.077 0.020
XMJ C3 C5 double 1.390 0.020
XMJ C3 C15 single 1.390 0.020
XMJ H3 C3 single 1.083 0.020
XMJ O7 S4 double 1.436 0.020
XMJ N11 S4 single 1.520 0.020
XMJ S4 O19 double 1.436 0.020
XMJ C12 C5 single 1.390 0.020
XMJ CL6 C18 single 1.795 0.020
XMJ O9 C8 double 1.220 0.020
XMJ C8 C10 single 1.510 0.020
XMJ C8 N16 single 1.330 0.020
XMJ C10 N11 single 1.455 0.020
XMJ H101 C10 single 1.092 0.020
XMJ H102 C10 single 1.092 0.020
XMJ C14 N11 single 1.455 0.020
XMJ C17 C12 double 1.390 0.020
XMJ H12 C12 single 1.083 0.020
XMJ C13 C14 single 1.524 0.020
XMJ N16 C13 single 1.455 0.020
XMJ H131 C13 single 1.092 0.020
XMJ H132 C13 single 1.092 0.020
XMJ H141 C14 single 1.092 0.020
XMJ H142 C14 single 1.092 0.020
XMJ C15 C18 double 1.390 0.020
XMJ H15 C15 single 1.083 0.020
XMJ C20 N16 single 1.455 0.020
XMJ C18 C17 single 1.390 0.020
XMJ H17 C17 single 1.083 0.020
XMJ C28 C20 single 1.524 0.020
XMJ H201 C20 single 1.092 0.020
XMJ H202 C20 single 1.092 0.020
XMJ C21 C24 double 1.390 0.020
XMJ C21 N30 single 1.337 0.020
XMJ H21 C21 single 1.083 0.020
XMJ C23 N22 single 1.405 0.020
XMJ N22 C25 single 1.469 0.020
XMJ N22 C27 single 1.469 0.020
XMJ C24 C23 single 1.390 0.020
XMJ C26 C23 double 1.390 0.020
XMJ H24 C24 single 1.083 0.020
XMJ C25 C29 single 1.524 0.020
XMJ H251 C25 single 1.092 0.020
XMJ H252 C25 single 1.092 0.020
XMJ C31 C26 single 1.390 0.020
XMJ H26 C26 single 1.083 0.020
XMJ C27 C32 single 1.524 0.020
XMJ H271 C27 single 1.092 0.020
XMJ H272 C27 single 1.092 0.020
XMJ C29 C28 single 1.524 0.020
XMJ C32 C28 single 1.524 0.020
XMJ H28 C28 single 1.099 0.020
XMJ H291 C29 single 1.092 0.020
XMJ H292 C29 single 1.092 0.020
XMJ N30 C31 double 1.337 0.020
XMJ H31 C31 single 1.083 0.020
XMJ H321 C32 single 1.092 0.020
XMJ H322 C32 single 1.092 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
XMJ O19 S4 O7 109.500 3.000
XMJ O19 S4 C2 109.500 3.000
XMJ O19 S4 N11 109.500 3.000
XMJ O7 S4 C2 109.500 3.000
XMJ O7 S4 N11 109.500 3.000
XMJ C2 S4 N11 109.500 3.000
XMJ S4 C2 H2 120.000 3.000
XMJ S4 C2 C1 120.000 3.000
XMJ H2 C2 C1 120.000 3.000
XMJ C2 C1 H1 120.000 3.000
XMJ C2 C1 C5 120.000 3.000
XMJ H1 C1 C5 120.000 3.000
XMJ C1 C5 C12 120.000 3.000
XMJ C1 C5 C3 120.000 3.000
XMJ C12 C5 C3 120.000 3.000
XMJ C5 C12 H12 120.000 3.000
XMJ C5 C12 C17 120.000 3.000
XMJ H12 C12 C17 120.000 3.000
XMJ C12 C17 H17 120.000 3.000
XMJ C12 C17 C18 120.000 3.000
XMJ H17 C17 C18 120.000 3.000
XMJ C17 C18 CL6 120.000 3.000
XMJ C17 C18 C15 120.000 3.000
XMJ CL6 C18 C15 120.000 3.000
XMJ C18 C15 H15 120.000 3.000
XMJ C18 C15 C3 120.000 3.000
XMJ H15 C15 C3 120.000 3.000
XMJ C15 C3 H3 120.000 3.000
XMJ C15 C3 C5 120.000 3.000
XMJ H3 C3 C5 120.000 3.000
XMJ S4 N11 C10 120.000 3.000
XMJ S4 N11 C14 120.000 3.000
XMJ C10 N11 C14 120.000 3.000
XMJ N11 C10 H102 109.470 3.000
XMJ N11 C10 H101 109.470 3.000
XMJ N11 C10 C8 109.500 3.000
XMJ H102 C10 H101 107.900 3.000
XMJ H102 C10 C8 109.470 3.000
XMJ H101 C10 C8 109.470 3.000
XMJ N11 C14 H141 109.470 3.000
XMJ N11 C14 H142 109.470 3.000
XMJ N11 C14 C13 105.000 3.000
XMJ H141 C14 H142 107.900 3.000
XMJ H141 C14 C13 109.470 3.000
XMJ H142 C14 C13 109.470 3.000
XMJ C14 C13 H131 109.470 3.000
XMJ C14 C13 H132 109.470 3.000
XMJ C14 C13 N16 105.000 3.000
XMJ H131 C13 H132 107.900 3.000
XMJ H131 C13 N16 109.470 3.000
XMJ H132 C13 N16 109.470 3.000
XMJ C13 N16 C8 127.000 3.000
XMJ C13 N16 C20 120.000 3.000
XMJ C8 N16 C20 127.000 3.000
XMJ N16 C8 O9 123.000 3.000
XMJ N16 C8 C10 116.500 3.000
XMJ O9 C8 C10 120.500 3.000
XMJ N16 C20 H201 109.470 3.000
XMJ N16 C20 H202 109.470 3.000
XMJ N16 C20 C28 105.000 3.000
XMJ H201 C20 H202 107.900 3.000
XMJ H201 C20 C28 109.470 3.000
XMJ H202 C20 C28 109.470 3.000
XMJ C20 C28 H28 108.340 3.000
XMJ C20 C28 C29 109.470 3.000
XMJ C20 C28 C32 109.470 3.000
XMJ H28 C28 C29 108.340 3.000
XMJ H28 C28 C32 108.340 3.000
XMJ C29 C28 C32 109.470 3.000
XMJ C28 C29 H291 109.470 3.000
XMJ C28 C29 H292 109.470 3.000
XMJ C28 C29 C25 111.000 3.000
XMJ H291 C29 H292 107.900 3.000
XMJ H291 C29 C25 109.470 3.000
XMJ H292 C29 C25 109.470 3.000
XMJ C29 C25 H252 109.470 3.000
XMJ C29 C25 H251 109.470 3.000
XMJ C29 C25 N22 109.470 3.000
XMJ H252 C25 H251 107.900 3.000
XMJ H252 C25 N22 109.470 3.000
XMJ H251 C25 N22 109.470 3.000
XMJ C28 C32 H321 109.470 3.000
XMJ C28 C32 H322 109.470 3.000
XMJ C28 C32 C27 111.000 3.000
XMJ H321 C32 H322 107.900 3.000
XMJ H321 C32 C27 109.470 3.000
XMJ H322 C32 C27 109.470 3.000
XMJ C32 C27 H271 109.470 3.000
XMJ C32 C27 H272 109.470 3.000
XMJ C32 C27 N22 109.470 3.000
XMJ H271 C27 H272 107.900 3.000
XMJ H271 C27 N22 109.470 3.000
XMJ H272 C27 N22 109.470 3.000
XMJ C27 N22 C23 109.500 3.000
XMJ C27 N22 C25 109.470 3.000
XMJ C23 N22 C25 109.500 3.000
XMJ N22 C23 C24 120.000 3.000
XMJ N22 C23 C26 120.000 3.000
XMJ C24 C23 C26 120.000 3.000
XMJ C23 C24 H24 120.000 3.000
XMJ C23 C24 C21 120.000 3.000
XMJ H24 C24 C21 120.000 3.000
XMJ C23 C26 H26 120.000 3.000
XMJ C23 C26 C31 120.000 3.000
XMJ H26 C26 C31 120.000 3.000
XMJ C26 C31 H31 120.000 3.000
XMJ C26 C31 N30 120.000 3.000
XMJ H31 C31 N30 120.000 3.000
XMJ C31 N30 C21 120.000 3.000
XMJ N30 C21 H21 120.000 3.000
XMJ N30 C21 C24 120.000 3.000
XMJ H21 C21 C24 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
XMJ var_1 O19 S4 C2 C1 7.404 20.000 1
XMJ CONST_1 S4 C2 C1 C5 179.990 0.000 0
XMJ var_2 C2 C1 C5 C12 -0.032 20.000 1
XMJ CONST_2 C1 C5 C12 C17 180.000 0.000 0
XMJ CONST_3 C5 C12 C17 C18 0.000 0.000 0
XMJ CONST_4 C12 C17 C18 C15 0.000 0.000 0
XMJ CONST_5 C17 C18 C15 C3 0.000 0.000 0
XMJ CONST_6 C18 C15 C3 C5 0.000 0.000 0
XMJ CONST_7 C15 C3 C5 C1 180.000 0.000 0
XMJ var_3 O19 S4 N11 C14 -157.353 20.000 1
XMJ var_4 S4 N11 C10 C8 -150.000 20.000 1
XMJ var_5 S4 N11 C14 C13 120.000 20.000 1
XMJ var_6 N11 C14 C13 N16 60.000 20.000 3
XMJ var_7 C14 C13 N16 C20 150.000 20.000 1
XMJ CONST_8 C13 N16 C8 O9 180.000 0.000 0
XMJ var_8 N16 C8 C10 N11 0.000 20.000 3
XMJ var_9 C13 N16 C20 C28 89.990 20.000 1
XMJ var_10 N16 C20 C28 C32 -60.549 20.000 3
XMJ var_11 C20 C28 C29 C25 180.000 20.000 3
XMJ var_12 C28 C29 C25 N22 -60.000 20.000 3
XMJ var_13 C20 C28 C32 C27 180.000 20.000 3
XMJ var_14 C28 C32 C27 N22 60.000 20.000 3
XMJ var_15 C32 C27 N22 C23 180.000 20.000 1
XMJ var_16 C27 N22 C25 C29 60.000 20.000 1
XMJ var_17 C27 N22 C23 C26 114.240 20.000 1
XMJ CONST_9 N22 C23 C24 C21 180.000 0.000 0
XMJ CONST_10 N22 C23 C26 C31 180.000 0.000 0
XMJ CONST_11 C23 C26 C31 N30 0.000 0.000 0
XMJ CONST_12 C26 C31 N30 C21 0.000 0.000 0
XMJ CONST_13 C31 N30 C21 C24 0.000 0.000 0
XMJ CONST_14 N30 C21 C24 C23 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
XMJ chir_01 S4 C2 O7 N11 positiv
XMJ chir_02 N22 C23 C25 C27 negativ
XMJ chir_03 C28 C20 C29 C32 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
XMJ plan-1 C1 0.020
XMJ plan-1 C2 0.020
XMJ plan-1 C5 0.020
XMJ plan-1 H1 0.020
XMJ plan-1 S4 0.020
XMJ plan-1 H2 0.020
XMJ plan-2 C3 0.020
XMJ plan-2 C5 0.020
XMJ plan-2 C15 0.020
XMJ plan-2 H3 0.020
XMJ plan-2 C12 0.020
XMJ plan-2 C17 0.020
XMJ plan-2 C18 0.020
XMJ plan-2 C1 0.020
XMJ plan-2 H12 0.020
XMJ plan-2 H15 0.020
XMJ plan-2 H17 0.020
XMJ plan-2 CL6 0.020
XMJ plan-2 H1 0.020
XMJ plan-3 C8 0.020
XMJ plan-3 O9 0.020
XMJ plan-3 C10 0.020
XMJ plan-3 N16 0.020
XMJ plan-4 N11 0.020
XMJ plan-4 S4 0.020
XMJ plan-4 C10 0.020
XMJ plan-4 C14 0.020
XMJ plan-5 N16 0.020
XMJ plan-5 C8 0.020
XMJ plan-5 C13 0.020
XMJ plan-5 C20 0.020
XMJ plan-6 C21 0.020
XMJ plan-6 C24 0.020
XMJ plan-6 N30 0.020
XMJ plan-6 H21 0.020
XMJ plan-6 C23 0.020
XMJ plan-6 C26 0.020
XMJ plan-6 C31 0.020
XMJ plan-6 N22 0.020
XMJ plan-6 H24 0.020
XMJ plan-6 H26 0.020
XMJ plan-6 H31 0.020
# ------------------------------------------------------
|
