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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
XME XME '4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL' non-polymer 65 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XME
#
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
XME O21 O OS 0.000 0.000 0.000 0.000
XME S12 S ST 0.000 -0.860 1.018 -0.493
XME O13 O OS 0.000 -1.800 1.747 0.282
XME C2 C CR6 0.000 0.197 2.224 -1.224
XME C5 C CR16 0.000 -0.257 3.534 -1.374
XME H5 H H 0.000 -1.253 3.794 -1.040
XME C4 C CR16 0.000 0.533 4.489 -1.934
XME H4 H H 0.000 0.168 5.503 -2.042
XME C3 C CR66 0.000 1.827 4.154 -2.370
XME C9 C CR16 0.000 2.672 5.114 -2.953
XME H9 H H 0.000 2.332 6.135 -3.074
XME C11 C CR6 0.000 3.919 4.754 -3.363
XME CL7 CL CL 0.000 4.961 5.942 -4.082
XME C10 C CR16 0.000 4.372 3.444 -3.213
XME H10 H H 0.000 5.368 3.183 -3.548
XME C8 C CR16 0.000 3.581 2.488 -2.654
XME H8 H H 0.000 3.947 1.475 -2.544
XME C6 C CR66 0.000 2.288 2.824 -2.218
XME C1 C CR16 0.000 1.445 1.865 -1.630
XME H1 H H 0.000 1.786 0.845 -1.500
XME N17 N N 0.000 -1.730 0.317 -1.715
XME C16 C CH2 0.000 -3.027 0.863 -2.139
XME H162 H H 0.000 -2.905 1.424 -3.068
XME H161 H H 0.000 -3.420 1.525 -1.364
XME C19 C CH2 0.000 -1.237 -0.876 -2.421
XME H191 H H 0.000 -0.260 -1.166 -2.028
XME H192 H H 0.000 -1.151 -0.670 -3.490
XME C18 C CH2 0.000 -2.236 -2.011 -2.197
XME H181 H H 0.000 -2.135 -2.372 -1.171
XME H182 H H 0.000 -2.008 -2.823 -2.891
XME N20 N N 0.000 -3.601 -1.549 -2.418
XME C14 C C 0.000 -3.986 -0.274 -2.362
XME O15 O O 0.000 -5.165 -0.021 -2.489
XME C22 C CH2 0.000 -4.618 -2.555 -2.731
XME H221 H H 0.000 -4.147 -3.406 -3.229
XME H222 H H 0.000 -5.370 -2.119 -3.392
XME C30 C CT 0.000 -5.286 -3.025 -1.436
XME C34 C CH2 0.000 -5.822 -1.815 -0.668
XME H341 H H 0.000 -6.611 -1.333 -1.249
XME H342 H H 0.000 -5.012 -1.103 -0.495
XME C27 C CH2 0.000 -6.387 -2.281 0.674
XME H272 H H 0.000 -7.181 -3.010 0.498
XME H271 H H 0.000 -6.796 -1.423 1.211
XME C31 C C1 0.000 -6.422 -3.959 -1.764
XME H31 H H 0.000 -6.984 -4.422 -0.971
XME N32 N N 0.000 -6.718 -4.202 -2.985
XME O33 O OH1 0.000 -7.786 -5.079 -3.293
XME H33 H H 0.000 -7.881 -5.155 -4.254
XME C37 C CH2 0.000 -4.259 -3.752 -0.562
XME H371 H H 0.000 -3.401 -3.100 -0.386
XME H372 H H 0.000 -3.926 -4.661 -1.067
XME C29 C CH2 0.000 -4.906 -4.118 0.774
XME H291 H H 0.000 -4.184 -4.661 1.388
XME H292 H H 0.000 -5.776 -4.751 0.592
XME N24 N NT 0.000 -5.324 -2.898 1.473
XME C25 C CR6 0.000 -5.906 -3.303 2.671
XME C26 C CR16 0.000 -5.148 -3.933 3.657
XME H26 H H 0.000 -4.091 -4.117 3.505
XME C28 C CR16 0.000 -7.260 -3.084 2.917
XME H28 H H 0.000 -7.879 -2.589 2.179
XME C36 C CR16 0.000 -7.800 -3.506 4.114
XME H36 H H 0.000 -8.854 -3.350 4.310
XME N35 N NRD6 0.000 -7.049 -4.099 5.024
XME C23 C CR16 0.000 -5.763 -4.319 4.830
XME H23 H H 0.000 -5.182 -4.808 5.602
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
XME O21 n/a S12 START
XME S12 O21 N17 .
XME O13 S12 . .
XME C2 S12 C5 .
XME C5 C2 C4 .
XME H5 C5 . .
XME C4 C5 C3 .
XME H4 C4 . .
XME C3 C4 C9 .
XME C9 C3 C11 .
XME H9 C9 . .
XME C11 C9 C10 .
XME CL7 C11 . .
XME C10 C11 C8 .
XME H10 C10 . .
XME C8 C10 C6 .
XME H8 C8 . .
XME C6 C8 C1 .
XME C1 C6 H1 .
XME H1 C1 . .
XME N17 S12 C19 .
XME C16 N17 H161 .
XME H162 C16 . .
XME H161 C16 . .
XME C19 N17 C18 .
XME H191 C19 . .
XME H192 C19 . .
XME C18 C19 N20 .
XME H181 C18 . .
XME H182 C18 . .
XME N20 C18 C22 .
XME C14 N20 O15 .
XME O15 C14 . .
XME C22 N20 C30 .
XME H221 C22 . .
XME H222 C22 . .
XME C30 C22 C37 .
XME C34 C30 C27 .
XME H341 C34 . .
XME H342 C34 . .
XME C27 C34 H271 .
XME H272 C27 . .
XME H271 C27 . .
XME C31 C30 N32 .
XME H31 C31 . .
XME N32 C31 O33 .
XME O33 N32 H33 .
XME H33 O33 . .
XME C37 C30 C29 .
XME H371 C37 . .
XME H372 C37 . .
XME C29 C37 N24 .
XME H291 C29 . .
XME H292 C29 . .
XME N24 C29 C25 .
XME C25 N24 C28 .
XME C26 C25 H26 .
XME H26 C26 . .
XME C28 C25 C36 .
XME H28 C28 . .
XME C36 C28 N35 .
XME H36 C36 . .
XME N35 C36 C23 .
XME C23 N35 H23 .
XME H23 C23 . END
XME C1 C2 . ADD
XME C3 C6 . ADD
XME C14 C16 . ADD
XME C23 C26 . ADD
XME N24 C27 . 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
XME C1 C2 single 1.390 0.020
XME C1 C6 double 1.390 0.020
XME H1 C1 single 1.083 0.020
XME C5 C2 double 1.390 0.020
XME C2 S12 single 1.595 0.020
XME C3 C4 double 1.390 0.020
XME C3 C6 single 1.490 0.020
XME C9 C3 single 1.390 0.020
XME C4 C5 single 1.390 0.020
XME H4 C4 single 1.083 0.020
XME H5 C5 single 1.083 0.020
XME C6 C8 single 1.390 0.020
XME CL7 C11 single 1.795 0.020
XME C8 C10 double 1.390 0.020
XME H8 C8 single 1.083 0.020
XME C11 C9 double 1.390 0.020
XME H9 C9 single 1.083 0.020
XME C10 C11 single 1.390 0.020
XME H10 C10 single 1.083 0.020
XME O13 S12 double 1.436 0.020
XME N17 S12 single 1.520 0.020
XME S12 O21 double 1.436 0.020
XME O15 C14 double 1.220 0.020
XME C14 C16 single 1.510 0.020
XME C14 N20 single 1.330 0.020
XME C16 N17 single 1.455 0.020
XME H161 C16 single 1.092 0.020
XME H162 C16 single 1.092 0.020
XME C19 N17 single 1.455 0.020
XME C18 C19 single 1.524 0.020
XME N20 C18 single 1.455 0.020
XME H181 C18 single 1.092 0.020
XME H182 C18 single 1.092 0.020
XME H191 C19 single 1.092 0.020
XME H192 C19 single 1.092 0.020
XME C22 N20 single 1.455 0.020
XME C30 C22 single 1.524 0.020
XME H221 C22 single 1.092 0.020
XME H222 C22 single 1.092 0.020
XME C23 C26 double 1.390 0.020
XME C23 N35 single 1.337 0.020
XME H23 C23 single 1.083 0.020
XME C25 N24 single 1.405 0.020
XME N24 C27 single 1.469 0.020
XME N24 C29 single 1.469 0.020
XME C26 C25 single 1.390 0.020
XME C28 C25 double 1.390 0.020
XME H26 C26 single 1.083 0.020
XME C27 C34 single 1.524 0.020
XME H271 C27 single 1.092 0.020
XME H272 C27 single 1.092 0.020
XME C36 C28 single 1.390 0.020
XME H28 C28 single 1.083 0.020
XME C29 C37 single 1.524 0.020
XME H291 C29 single 1.092 0.020
XME H292 C29 single 1.092 0.020
XME C31 C30 single 1.510 0.020
XME C34 C30 single 1.524 0.020
XME C37 C30 single 1.524 0.020
XME N32 C31 double 1.260 0.020
XME H31 C31 single 1.077 0.020
XME O33 N32 single 1.392 0.020
XME H33 O33 single 0.967 0.020
XME H341 C34 single 1.092 0.020
XME H342 C34 single 1.092 0.020
XME N35 C36 double 1.337 0.020
XME H36 C36 single 1.083 0.020
XME H371 C37 single 1.092 0.020
XME H372 C37 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
XME O21 S12 O13 109.500 3.000
XME O21 S12 C2 109.500 3.000
XME O21 S12 N17 109.500 3.000
XME O13 S12 C2 109.500 3.000
XME O13 S12 N17 109.500 3.000
XME C2 S12 N17 109.500 3.000
XME S12 C2 C5 120.000 3.000
XME S12 C2 C1 120.000 3.000
XME C5 C2 C1 120.000 3.000
XME C2 C5 H5 120.000 3.000
XME C2 C5 C4 120.000 3.000
XME H5 C5 C4 120.000 3.000
XME C5 C4 H4 120.000 3.000
XME C5 C4 C3 120.000 3.000
XME H4 C4 C3 120.000 3.000
XME C4 C3 C9 120.000 3.000
XME C4 C3 C6 120.000 3.000
XME C9 C3 C6 120.000 3.000
XME C3 C9 H9 120.000 3.000
XME C3 C9 C11 120.000 3.000
XME H9 C9 C11 120.000 3.000
XME C9 C11 CL7 120.000 3.000
XME C9 C11 C10 120.000 3.000
XME CL7 C11 C10 120.000 3.000
XME C11 C10 H10 120.000 3.000
XME C11 C10 C8 120.000 3.000
XME H10 C10 C8 120.000 3.000
XME C10 C8 H8 120.000 3.000
XME C10 C8 C6 120.000 3.000
XME H8 C8 C6 120.000 3.000
XME C8 C6 C1 120.000 3.000
XME C8 C6 C3 120.000 3.000
XME C1 C6 C3 120.000 3.000
XME C6 C1 H1 120.000 3.000
XME C6 C1 C2 120.000 3.000
XME H1 C1 C2 120.000 3.000
XME S12 N17 C16 120.000 3.000
XME S12 N17 C19 120.000 3.000
XME C16 N17 C19 120.000 3.000
XME N17 C16 H162 109.470 3.000
XME N17 C16 H161 109.470 3.000
XME N17 C16 C14 109.500 3.000
XME H162 C16 H161 107.900 3.000
XME H162 C16 C14 109.470 3.000
XME H161 C16 C14 109.470 3.000
XME N17 C19 H191 109.470 3.000
XME N17 C19 H192 109.470 3.000
XME N17 C19 C18 105.000 3.000
XME H191 C19 H192 107.900 3.000
XME H191 C19 C18 109.470 3.000
XME H192 C19 C18 109.470 3.000
XME C19 C18 H181 109.470 3.000
XME C19 C18 H182 109.470 3.000
XME C19 C18 N20 105.000 3.000
XME H181 C18 H182 107.900 3.000
XME H181 C18 N20 109.470 3.000
XME H182 C18 N20 109.470 3.000
XME C18 N20 C14 127.000 3.000
XME C18 N20 C22 120.000 3.000
XME C14 N20 C22 127.000 3.000
XME N20 C14 O15 123.000 3.000
XME N20 C14 C16 116.500 3.000
XME O15 C14 C16 120.500 3.000
XME N20 C22 H221 109.470 3.000
XME N20 C22 H222 109.470 3.000
XME N20 C22 C30 109.500 3.000
XME H221 C22 H222 107.900 3.000
XME H221 C22 C30 109.470 3.000
XME H222 C22 C30 109.470 3.000
XME C22 C30 C34 111.000 3.000
XME C22 C30 C31 109.470 3.000
XME C22 C30 C37 111.000 3.000
XME C34 C30 C31 109.470 3.000
XME C34 C30 C37 111.000 3.000
XME C31 C30 C37 109.470 3.000
XME C30 C34 H341 109.470 3.000
XME C30 C34 H342 109.470 3.000
XME C30 C34 C27 111.000 3.000
XME H341 C34 H342 107.900 3.000
XME H341 C34 C27 109.470 3.000
XME H342 C34 C27 109.470 3.000
XME C34 C27 H272 109.470 3.000
XME C34 C27 H271 109.470 3.000
XME C34 C27 N24 109.470 3.000
XME H272 C27 H271 107.900 3.000
XME H272 C27 N24 109.470 3.000
XME H271 C27 N24 109.470 3.000
XME C30 C31 H31 120.000 3.000
XME C30 C31 N32 120.000 3.000
XME H31 C31 N32 120.000 3.000
XME C31 N32 O33 120.000 3.000
XME N32 O33 H33 109.470 3.000
XME C30 C37 H371 109.470 3.000
XME C30 C37 H372 109.470 3.000
XME C30 C37 C29 111.000 3.000
XME H371 C37 H372 107.900 3.000
XME H371 C37 C29 109.470 3.000
XME H372 C37 C29 109.470 3.000
XME C37 C29 H291 109.470 3.000
XME C37 C29 H292 109.470 3.000
XME C37 C29 N24 109.470 3.000
XME H291 C29 H292 107.900 3.000
XME H291 C29 N24 109.470 3.000
XME H292 C29 N24 109.470 3.000
XME C29 N24 C25 109.500 3.000
XME C29 N24 C27 109.470 3.000
XME C25 N24 C27 109.500 3.000
XME N24 C25 C26 120.000 3.000
XME N24 C25 C28 120.000 3.000
XME C26 C25 C28 120.000 3.000
XME C25 C26 H26 120.000 3.000
XME C25 C26 C23 120.000 3.000
XME H26 C26 C23 120.000 3.000
XME C25 C28 H28 120.000 3.000
XME C25 C28 C36 120.000 3.000
XME H28 C28 C36 120.000 3.000
XME C28 C36 H36 120.000 3.000
XME C28 C36 N35 120.000 3.000
XME H36 C36 N35 120.000 3.000
XME C36 N35 C23 120.000 3.000
XME N35 C23 H23 120.000 3.000
XME N35 C23 C26 120.000 3.000
XME H23 C23 C26 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
XME var_1 O21 S12 C2 C5 -157.431 20.000 1
XME CONST_1 S12 C2 C5 C4 180.000 0.000 0
XME CONST_2 C2 C5 C4 C3 0.000 0.000 0
XME CONST_3 C5 C4 C3 C9 180.000 0.000 0
XME CONST_4 C4 C3 C6 C8 180.000 0.000 0
XME CONST_5 C4 C3 C9 C11 180.000 0.000 0
XME CONST_6 C3 C9 C11 C10 0.000 0.000 0
XME CONST_7 C9 C11 C10 C8 0.000 0.000 0
XME CONST_8 C11 C10 C8 C6 0.000 0.000 0
XME CONST_9 C10 C8 C6 C1 180.000 0.000 0
XME CONST_10 C8 C6 C1 C2 180.000 0.000 0
XME CONST_11 C6 C1 C2 S12 180.000 0.000 0
XME var_2 O21 S12 N17 C19 -22.621 20.000 1
XME var_3 S12 N17 C16 C14 -150.000 20.000 1
XME var_4 S12 N17 C19 C18 120.000 20.000 1
XME var_5 N17 C19 C18 N20 60.000 20.000 3
XME var_6 C19 C18 N20 C22 150.000 20.000 1
XME CONST_12 C18 N20 C14 O15 180.000 0.000 0
XME var_7 N20 C14 C16 N17 0.000 20.000 3
XME var_8 C18 N20 C22 C30 91.883 20.000 1
XME var_9 N20 C22 C30 C37 -65.139 20.000 1
XME var_10 C22 C30 C34 C27 180.000 20.000 1
XME var_11 C30 C34 C27 N24 60.000 20.000 3
XME var_12 C22 C30 C31 N32 -2.469 20.000 1
XME CONST_13 C30 C31 N32 O33 179.995 0.000 0
XME var_13 C31 N32 O33 H33 179.917 20.000 1
XME var_14 C22 C30 C37 C29 180.000 20.000 1
XME var_15 C30 C37 C29 N24 -60.000 20.000 3
XME var_16 C37 C29 N24 C25 180.000 20.000 1
XME var_17 C29 N24 C27 C34 -60.000 20.000 1
XME var_18 C29 N24 C25 C28 -114.782 20.000 1
XME CONST_14 N24 C25 C26 C23 180.000 0.000 0
XME CONST_15 N24 C25 C28 C36 180.000 0.000 0
XME CONST_16 C25 C28 C36 N35 0.000 0.000 0
XME CONST_17 C28 C36 N35 C23 0.000 0.000 0
XME CONST_18 C36 N35 C23 C26 0.000 0.000 0
XME CONST_19 N35 C23 C26 C25 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
XME chir_01 S12 C2 O13 N17 negativ
XME chir_02 N24 C25 C27 C29 positiv
XME chir_03 C30 C22 C31 C34 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
XME plan-1 C1 0.020
XME plan-1 C2 0.020
XME plan-1 C6 0.020
XME plan-1 H1 0.020
XME plan-1 C4 0.020
XME plan-1 C5 0.020
XME plan-1 S12 0.020
XME plan-1 C3 0.020
XME plan-1 H4 0.020
XME plan-1 H5 0.020
XME plan-1 C8 0.020
XME plan-1 C10 0.020
XME plan-1 H8 0.020
XME plan-1 C11 0.020
XME plan-1 H10 0.020
XME plan-1 CL7 0.020
XME plan-1 C9 0.020
XME plan-1 H9 0.020
XME plan-2 C14 0.020
XME plan-2 O15 0.020
XME plan-2 C16 0.020
XME plan-2 N20 0.020
XME plan-3 N17 0.020
XME plan-3 S12 0.020
XME plan-3 C16 0.020
XME plan-3 C19 0.020
XME plan-4 N20 0.020
XME plan-4 C14 0.020
XME plan-4 C18 0.020
XME plan-4 C22 0.020
XME plan-5 C23 0.020
XME plan-5 C26 0.020
XME plan-5 N35 0.020
XME plan-5 H23 0.020
XME plan-5 C25 0.020
XME plan-5 C28 0.020
XME plan-5 C36 0.020
XME plan-5 N24 0.020
XME plan-5 H26 0.020
XME plan-5 H28 0.020
XME plan-5 H36 0.020
XME plan-6 C31 0.020
XME plan-6 C30 0.020
XME plan-6 N32 0.020
XME plan-6 H31 0.020
XME plan-6 O33 0.020
# ------------------------------------------------------
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