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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
AAZ AAZ 'N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAZ
#
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
AAZ O5 O OS 0.000 0.000 0.000 0.000
AAZ S3 S ST 0.000 0.171 -0.745 1.198
AAZ O4 O OS 0.000 1.135 -0.388 2.179
AAZ C2 C CH2 0.000 0.169 -2.530 0.880
AAZ H21A H H 0.000 -0.697 -2.789 0.267
AAZ H22A H H 0.000 0.116 -3.068 1.828
AAZ C1 C CH3 0.000 1.452 -2.918 0.143
AAZ H13A H H 0.000 1.506 -2.397 -0.779
AAZ H12 H H 0.000 2.294 -2.667 0.736
AAZ H11 H H 0.000 1.454 -3.962 -0.045
AAZ C6 C CR6 0.000 -1.356 -0.487 2.038
AAZ C31 C CR16 0.000 -2.498 -0.192 1.319
AAZ H31 H H 0.000 -2.454 -0.117 0.239
AAZ C12 C CR6 0.000 -3.702 0.006 1.979
AAZ C9 C CR6 0.000 -3.753 -0.081 3.369
AAZ O10 O O2 0.000 -4.929 0.118 4.022
AAZ C11 C CH3 0.000 -4.657 -0.036 5.416
AAZ H113 H H 0.000 -4.285 -1.011 5.599
AAZ H112 H H 0.000 -3.934 0.678 5.717
AAZ H111 H H 0.000 -5.548 0.111 5.969
AAZ C8 C CR16 0.000 -2.601 -0.370 4.083
AAZ H8 H H 0.000 -2.637 -0.439 5.164
AAZ C7 C CR16 0.000 -1.407 -0.572 3.417
AAZ H7 H H 0.000 -0.508 -0.797 3.978
AAZ N13 N NH1 0.000 -4.861 0.299 1.251
AAZ H13 H H 0.000 -5.707 0.567 1.735
AAZ C14 C CR5 0.000 -4.850 0.222 -0.127
AAZ O18 O O2 0.000 -5.846 0.608 -0.938
AAZ C17 C CR5 0.000 -5.454 0.373 -2.212
AAZ C16 C CR15 0.000 -4.207 -0.159 -2.150
AAZ H16 H H 0.000 -3.601 -0.467 -2.993
AAZ N15 N NRD5 0.000 -3.861 -0.234 -0.856
AAZ C19 C CR6 0.000 -6.234 0.643 -3.437
AAZ C24 C CR16 0.000 -7.604 0.384 -3.464
AAZ H24 H H 0.000 -8.099 -0.020 -2.589
AAZ C23 C CR6 0.000 -8.332 0.647 -4.620
AAZ C22 C CR16 0.000 -7.688 1.156 -5.746
AAZ H22 H H 0.000 -8.254 1.355 -6.648
AAZ C21 C CR16 0.000 -6.330 1.406 -5.716
AAZ H21 H H 0.000 -5.835 1.802 -6.594
AAZ C20 C CR16 0.000 -5.601 1.154 -4.572
AAZ H20 H H 0.000 -4.536 1.353 -4.555
AAZ C25 C CR6 0.000 -9.790 0.380 -4.656
AAZ N30 N NRD6 0.000 -10.537 0.666 -3.598
AAZ C29 C CR16 0.000 -11.837 0.449 -3.590
AAZ H29 H H 0.000 -12.415 0.702 -2.710
AAZ C28 C CR16 0.000 -12.472 -0.097 -4.690
AAZ H28 H H 0.000 -13.540 -0.274 -4.673
AAZ C27 C CR16 0.000 -11.726 -0.416 -5.817
AAZ H27 H H 0.000 -12.200 -0.845 -6.691
AAZ C26 C CR16 0.000 -10.365 -0.173 -5.797
AAZ H26 H H 0.000 -9.753 -0.410 -6.659
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
AAZ O5 n/a S3 START
AAZ S3 O5 C6 .
AAZ O4 S3 . .
AAZ C2 S3 C1 .
AAZ H21A C2 . .
AAZ H22A C2 . .
AAZ C1 C2 H11 .
AAZ H13A C1 . .
AAZ H12 C1 . .
AAZ H11 C1 . .
AAZ C6 S3 C31 .
AAZ C31 C6 C12 .
AAZ H31 C31 . .
AAZ C12 C31 N13 .
AAZ C9 C12 C8 .
AAZ O10 C9 C11 .
AAZ C11 O10 H111 .
AAZ H113 C11 . .
AAZ H112 C11 . .
AAZ H111 C11 . .
AAZ C8 C9 C7 .
AAZ H8 C8 . .
AAZ C7 C8 H7 .
AAZ H7 C7 . .
AAZ N13 C12 C14 .
AAZ H13 N13 . .
AAZ C14 N13 O18 .
AAZ O18 C14 C17 .
AAZ C17 O18 C19 .
AAZ C16 C17 N15 .
AAZ H16 C16 . .
AAZ N15 C16 . .
AAZ C19 C17 C24 .
AAZ C24 C19 C23 .
AAZ H24 C24 . .
AAZ C23 C24 C25 .
AAZ C22 C23 C21 .
AAZ H22 C22 . .
AAZ C21 C22 C20 .
AAZ H21 C21 . .
AAZ C20 C21 H20 .
AAZ H20 C20 . .
AAZ C25 C23 N30 .
AAZ N30 C25 C29 .
AAZ C29 N30 C28 .
AAZ H29 C29 . .
AAZ C28 C29 C27 .
AAZ H28 C28 . .
AAZ C27 C28 C26 .
AAZ H27 C27 . .
AAZ C26 C27 H26 .
AAZ H26 C26 . END
AAZ C6 C7 . ADD
AAZ C14 N15 . ADD
AAZ C19 C20 . ADD
AAZ C25 C26 . 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
AAZ O4 S3 double 1.436 0.020
AAZ S3 O5 double 1.436 0.020
AAZ C2 S3 single 1.662 0.020
AAZ C6 S3 single 1.595 0.020
AAZ C1 C2 single 1.513 0.020
AAZ H21A C2 single 1.092 0.020
AAZ H22A C2 single 1.092 0.020
AAZ H11 C1 single 1.059 0.020
AAZ H12 C1 single 1.059 0.020
AAZ H13A C1 single 1.059 0.020
AAZ C6 C7 double 1.390 0.020
AAZ C31 C6 single 1.390 0.020
AAZ C7 C8 single 1.390 0.020
AAZ H7 C7 single 1.083 0.020
AAZ C8 C9 double 1.390 0.020
AAZ H8 C8 single 1.083 0.020
AAZ O10 C9 single 1.370 0.020
AAZ C9 C12 single 1.487 0.020
AAZ C11 O10 single 1.426 0.020
AAZ H111 C11 single 1.059 0.020
AAZ H112 C11 single 1.059 0.020
AAZ H113 C11 single 1.059 0.020
AAZ C12 C31 double 1.390 0.020
AAZ N13 C12 single 1.350 0.020
AAZ H31 C31 single 1.083 0.020
AAZ C14 N13 single 1.350 0.020
AAZ H13 N13 single 1.010 0.020
AAZ C14 N15 double 1.350 0.020
AAZ O18 C14 single 1.370 0.020
AAZ N15 C16 single 1.350 0.020
AAZ C16 C17 double 1.387 0.020
AAZ H16 C16 single 1.083 0.020
AAZ C17 O18 single 1.370 0.020
AAZ C19 C17 single 1.490 0.020
AAZ C19 C20 double 1.390 0.020
AAZ C24 C19 single 1.390 0.020
AAZ C20 C21 single 1.390 0.020
AAZ H20 C20 single 1.083 0.020
AAZ C21 C22 double 1.390 0.020
AAZ H21 C21 single 1.083 0.020
AAZ C22 C23 single 1.390 0.020
AAZ H22 C22 single 1.083 0.020
AAZ C23 C24 double 1.390 0.020
AAZ C25 C23 single 1.487 0.020
AAZ H24 C24 single 1.083 0.020
AAZ C25 C26 double 1.390 0.020
AAZ N30 C25 single 1.350 0.020
AAZ C26 C27 single 1.390 0.020
AAZ H26 C26 single 1.083 0.020
AAZ C27 C28 double 1.390 0.020
AAZ H27 C27 single 1.083 0.020
AAZ C28 C29 single 1.390 0.020
AAZ H28 C28 single 1.083 0.020
AAZ C29 N30 double 1.337 0.020
AAZ H29 C29 single 1.083 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
AAZ O5 S3 O4 109.500 3.000
AAZ O5 S3 C2 109.500 3.000
AAZ O5 S3 C6 109.500 3.000
AAZ O4 S3 C2 109.500 3.000
AAZ O4 S3 C6 109.500 3.000
AAZ C2 S3 C6 109.500 3.000
AAZ S3 C2 H21A 109.500 3.000
AAZ S3 C2 H22A 109.500 3.000
AAZ S3 C2 C1 109.500 3.000
AAZ H21A C2 H22A 107.900 3.000
AAZ H21A C2 C1 109.470 3.000
AAZ H22A C2 C1 109.470 3.000
AAZ C2 C1 H13A 109.470 3.000
AAZ C2 C1 H12 109.470 3.000
AAZ C2 C1 H11 109.470 3.000
AAZ H13A C1 H12 109.470 3.000
AAZ H13A C1 H11 109.470 3.000
AAZ H12 C1 H11 109.470 3.000
AAZ S3 C6 C31 120.000 3.000
AAZ S3 C6 C7 120.000 3.000
AAZ C31 C6 C7 120.000 3.000
AAZ C6 C31 H31 120.000 3.000
AAZ C6 C31 C12 120.000 3.000
AAZ H31 C31 C12 120.000 3.000
AAZ C31 C12 C9 120.000 3.000
AAZ C31 C12 N13 120.000 3.000
AAZ C9 C12 N13 120.000 3.000
AAZ C12 C9 O10 120.000 3.000
AAZ C12 C9 C8 120.000 3.000
AAZ O10 C9 C8 120.000 3.000
AAZ C9 O10 C11 120.000 3.000
AAZ O10 C11 H113 109.470 3.000
AAZ O10 C11 H112 109.470 3.000
AAZ O10 C11 H111 109.470 3.000
AAZ H113 C11 H112 109.470 3.000
AAZ H113 C11 H111 109.470 3.000
AAZ H112 C11 H111 109.470 3.000
AAZ C9 C8 H8 120.000 3.000
AAZ C9 C8 C7 120.000 3.000
AAZ H8 C8 C7 120.000 3.000
AAZ C8 C7 H7 120.000 3.000
AAZ C8 C7 C6 120.000 3.000
AAZ H7 C7 C6 120.000 3.000
AAZ C12 N13 H13 120.000 3.000
AAZ C12 N13 C14 120.000 3.000
AAZ H13 N13 C14 120.000 3.000
AAZ N13 C14 O18 108.000 3.000
AAZ N13 C14 N15 108.000 3.000
AAZ O18 C14 N15 108.000 3.000
AAZ C14 O18 C17 108.000 3.000
AAZ O18 C17 C16 108.000 3.000
AAZ O18 C17 C19 126.000 3.000
AAZ C16 C17 C19 126.000 3.000
AAZ C17 C16 H16 126.000 3.000
AAZ C17 C16 N15 108.000 3.000
AAZ H16 C16 N15 126.000 3.000
AAZ C16 N15 C14 108.000 3.000
AAZ C17 C19 C24 120.000 3.000
AAZ C17 C19 C20 120.000 3.000
AAZ C24 C19 C20 120.000 3.000
AAZ C19 C24 H24 120.000 3.000
AAZ C19 C24 C23 120.000 3.000
AAZ H24 C24 C23 120.000 3.000
AAZ C24 C23 C22 120.000 3.000
AAZ C24 C23 C25 120.000 3.000
AAZ C22 C23 C25 120.000 3.000
AAZ C23 C22 H22 120.000 3.000
AAZ C23 C22 C21 120.000 3.000
AAZ H22 C22 C21 120.000 3.000
AAZ C22 C21 H21 120.000 3.000
AAZ C22 C21 C20 120.000 3.000
AAZ H21 C21 C20 120.000 3.000
AAZ C21 C20 H20 120.000 3.000
AAZ C21 C20 C19 120.000 3.000
AAZ H20 C20 C19 120.000 3.000
AAZ C23 C25 N30 120.000 3.000
AAZ C23 C25 C26 120.000 3.000
AAZ N30 C25 C26 120.000 3.000
AAZ C25 N30 C29 120.000 3.000
AAZ N30 C29 H29 120.000 3.000
AAZ N30 C29 C28 120.000 3.000
AAZ H29 C29 C28 120.000 3.000
AAZ C29 C28 H28 120.000 3.000
AAZ C29 C28 C27 120.000 3.000
AAZ H28 C28 C27 120.000 3.000
AAZ C28 C27 H27 120.000 3.000
AAZ C28 C27 C26 120.000 3.000
AAZ H27 C27 C26 120.000 3.000
AAZ C27 C26 H26 120.000 3.000
AAZ C27 C26 C25 120.000 3.000
AAZ H26 C26 C25 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
AAZ var_1 O5 S3 C2 C1 70.305 20.000 1
AAZ var_2 S3 C2 C1 H11 -179.997 20.000 3
AAZ var_3 O5 S3 C6 C31 25.859 20.000 1
AAZ CONST_1 S3 C6 C7 C8 180.000 0.000 0
AAZ CONST_2 S3 C6 C31 C12 180.000 0.000 0
AAZ CONST_3 C6 C31 C12 N13 180.000 0.000 0
AAZ CONST_4 C31 C12 C9 C8 0.000 0.000 0
AAZ var_4 C12 C9 O10 C11 -179.970 20.000 1
AAZ var_5 C9 O10 C11 H111 179.959 20.000 1
AAZ CONST_5 C12 C9 C8 C7 0.000 0.000 0
AAZ CONST_6 C9 C8 C7 C6 0.000 0.000 0
AAZ var_6 C31 C12 N13 C14 8.334 20.000 1
AAZ var_7 C12 N13 C14 O18 -172.704 20.000 1
AAZ CONST_7 N13 C14 N15 C16 180.000 0.000 0
AAZ CONST_8 N13 C14 O18 C17 180.000 0.000 0
AAZ CONST_9 C14 O18 C17 C19 180.000 0.000 0
AAZ CONST_10 O18 C17 C16 N15 0.000 0.000 0
AAZ CONST_11 C17 C16 N15 C14 0.000 0.000 0
AAZ var_8 O18 C17 C19 C24 -39.998 20.000 1
AAZ CONST_12 C17 C19 C20 C21 180.000 0.000 0
AAZ CONST_13 C17 C19 C24 C23 180.000 0.000 0
AAZ CONST_14 C19 C24 C23 C25 180.000 0.000 0
AAZ CONST_15 C24 C23 C22 C21 0.000 0.000 0
AAZ CONST_16 C23 C22 C21 C20 0.000 0.000 0
AAZ CONST_17 C22 C21 C20 C19 0.000 0.000 0
AAZ CONST_18 C24 C23 C25 N30 0.000 0.000 0
AAZ CONST_19 C23 C25 C26 C27 180.000 0.000 0
AAZ CONST_20 C23 C25 N30 C29 180.000 0.000 0
AAZ CONST_21 C25 N30 C29 C28 0.000 0.000 0
AAZ CONST_22 N30 C29 C28 C27 0.000 0.000 0
AAZ CONST_23 C29 C28 C27 C26 0.000 0.000 0
AAZ CONST_24 C28 C27 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
AAZ chir_01 S3 O4 O5 C2 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
AAZ plan-1 C6 0.020
AAZ plan-1 S3 0.020
AAZ plan-1 C7 0.020
AAZ plan-1 C31 0.020
AAZ plan-1 C8 0.020
AAZ plan-1 C9 0.020
AAZ plan-1 C12 0.020
AAZ plan-1 H7 0.020
AAZ plan-1 H8 0.020
AAZ plan-1 O10 0.020
AAZ plan-1 N13 0.020
AAZ plan-1 H31 0.020
AAZ plan-1 H13 0.020
AAZ plan-2 N13 0.020
AAZ plan-2 C12 0.020
AAZ plan-2 C14 0.020
AAZ plan-2 H13 0.020
AAZ plan-3 C14 0.020
AAZ plan-3 N13 0.020
AAZ plan-3 N15 0.020
AAZ plan-3 O18 0.020
AAZ plan-3 C16 0.020
AAZ plan-3 C17 0.020
AAZ plan-3 H16 0.020
AAZ plan-3 C19 0.020
AAZ plan-3 H13 0.020
AAZ plan-4 C19 0.020
AAZ plan-4 C17 0.020
AAZ plan-4 C20 0.020
AAZ plan-4 C24 0.020
AAZ plan-4 C21 0.020
AAZ plan-4 C22 0.020
AAZ plan-4 C23 0.020
AAZ plan-4 H20 0.020
AAZ plan-4 H21 0.020
AAZ plan-4 H22 0.020
AAZ plan-4 C25 0.020
AAZ plan-4 H24 0.020
AAZ plan-5 C25 0.020
AAZ plan-5 C23 0.020
AAZ plan-5 C26 0.020
AAZ plan-5 N30 0.020
AAZ plan-5 C27 0.020
AAZ plan-5 C28 0.020
AAZ plan-5 C29 0.020
AAZ plan-5 H26 0.020
AAZ plan-5 H27 0.020
AAZ plan-5 H28 0.020
AAZ plan-5 H29 0.020
# ------------------------------------------------------
|
