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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
227 227 '6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZ' non-polymer 63 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_227
#
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
227 O27 O OS 0.000 0.000 0.000 0.000
227 S22 S ST 0.000 0.752 0.196 1.221
227 O26 O OS 0.000 1.352 -0.924 1.915
227 N25 N NT 0.000 1.946 1.394 0.954
227 C30 C CH2 0.000 1.448 2.682 0.394
227 H302 H H 0.000 0.585 3.020 0.972
227 H301 H H 0.000 1.152 2.535 -0.647
227 C29 C CH2 0.000 3.172 0.929 0.244
227 H291 H H 0.000 2.931 0.726 -0.802
227 H292 H H 0.000 3.541 0.016 0.715
227 C31 C CH2 0.000 4.246 2.013 0.319
227 H311 H H 0.000 5.123 1.678 -0.239
227 H312 H H 0.000 4.519 2.164 1.366
227 N33 N NT 0.000 3.756 3.277 -0.248
227 C32 C CH2 0.000 2.556 3.732 0.467
227 H322 H H 0.000 2.208 4.662 0.012
227 H321 H H 0.000 2.817 3.915 1.511
227 C34 C CH3 0.000 4.800 4.300 -0.204
227 H343 H H 0.000 5.715 3.883 -0.534
227 H342 H H 0.000 4.530 5.105 -0.836
227 H341 H H 0.000 4.907 4.649 0.789
227 C19 C CR6 0.000 -0.282 1.043 2.363
227 C23 C CR16 0.000 -1.343 1.780 1.838
227 H23 H H 0.000 -1.485 1.836 0.766
227 C28 C CR16 0.000 -2.222 2.444 2.692
227 H28 H H 0.000 -3.044 3.018 2.283
227 C24 C CR16 0.000 -2.044 2.369 4.073
227 H24 H H 0.000 -2.727 2.891 4.732
227 C20 C CR6 0.000 -0.987 1.625 4.614
227 C15 C CR6 0.000 -0.086 0.971 3.748
227 C10 C CH2 0.000 1.047 0.134 4.300
227 H101 H H 0.000 1.933 0.293 3.682
227 H102 H H 0.000 0.758 -0.918 4.257
227 N5 N NT 0.000 1.344 0.505 5.687
227 C11 C CH2 0.000 0.167 0.485 6.563
227 H111 H H 0.000 0.470 0.662 7.597
227 H112 H H 0.000 -0.333 -0.483 6.492
227 C16 C CH2 0.000 -0.792 1.593 6.113
227 H162 H H 0.000 -0.380 2.547 6.449
227 H161 H H 0.000 -1.753 1.421 6.603
227 C2 C CR6 0.000 2.434 1.306 6.022
227 N6 N NRD6 0.000 2.197 2.493 6.659
227 C12 C CR16 0.000 3.276 3.233 6.962
227 H12 H H 0.000 3.090 4.173 7.466
227 N8 N NRD6 0.000 4.566 2.932 6.706
227 C3 C CR66 0.000 4.803 1.766 6.080
227 C1 C CR66 0.000 3.755 0.907 5.712
227 C4 C CR16 0.000 4.014 -0.310 5.058
227 H4 H H 0.000 3.194 -0.961 4.781
227 C7 C CR16 0.000 6.104 1.373 5.776
227 H7 H H 0.000 6.929 2.019 6.049
227 C13 C CR6 0.000 6.369 0.165 5.125
227 O17 O O2 0.000 7.660 -0.175 4.849
227 C21 C CH3 0.000 8.359 -0.923 5.843
227 H213 H H 0.000 9.014 -1.610 5.372
227 H212 H H 0.000 8.920 -0.263 6.453
227 H211 H H 0.000 7.664 -1.452 6.441
227 C9 C CR6 0.000 5.324 -0.678 4.765
227 O14 O O2 0.000 5.569 -1.858 4.132
227 C18 C CH3 0.000 5.599 -1.834 2.706
227 H183 H H 0.000 6.576 -1.592 2.378
227 H182 H H 0.000 5.327 -2.787 2.331
227 H181 H H 0.000 4.916 -1.107 2.350
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
227 O27 n/a S22 START
227 S22 O27 C19 .
227 O26 S22 . .
227 N25 S22 C29 .
227 C30 N25 H301 .
227 H302 C30 . .
227 H301 C30 . .
227 C29 N25 C31 .
227 H291 C29 . .
227 H292 C29 . .
227 C31 C29 N33 .
227 H311 C31 . .
227 H312 C31 . .
227 N33 C31 C34 .
227 C32 N33 H321 .
227 H322 C32 . .
227 H321 C32 . .
227 C34 N33 H341 .
227 H343 C34 . .
227 H342 C34 . .
227 H341 C34 . .
227 C19 S22 C15 .
227 C23 C19 C28 .
227 H23 C23 . .
227 C28 C23 C24 .
227 H28 C28 . .
227 C24 C28 C20 .
227 H24 C24 . .
227 C20 C24 . .
227 C15 C19 C10 .
227 C10 C15 N5 .
227 H101 C10 . .
227 H102 C10 . .
227 N5 C10 C2 .
227 C11 N5 C16 .
227 H111 C11 . .
227 H112 C11 . .
227 C16 C11 H161 .
227 H162 C16 . .
227 H161 C16 . .
227 C2 N5 N6 .
227 N6 C2 C12 .
227 C12 N6 N8 .
227 H12 C12 . .
227 N8 C12 C3 .
227 C3 N8 C7 .
227 C1 C3 C4 .
227 C4 C1 H4 .
227 H4 C4 . .
227 C7 C3 C13 .
227 H7 C7 . .
227 C13 C7 C9 .
227 O17 C13 C21 .
227 C21 O17 H211 .
227 H213 C21 . .
227 H212 C21 . .
227 H211 C21 . .
227 C9 C13 O14 .
227 O14 C9 C18 .
227 C18 O14 H181 .
227 H183 C18 . .
227 H182 C18 . .
227 H181 C18 . END
227 C32 C30 . ADD
227 C4 C9 . ADD
227 C20 C16 . ADD
227 C20 C15 . ADD
227 C2 C1 . 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
227 C34 N33 single 1.469 0.020
227 H341 C34 single 1.059 0.020
227 H342 C34 single 1.059 0.020
227 H343 C34 single 1.059 0.020
227 C32 N33 single 1.469 0.020
227 C32 C30 single 1.524 0.020
227 H321 C32 single 1.092 0.020
227 H322 C32 single 1.092 0.020
227 C4 C9 double 1.390 0.020
227 C4 C1 single 1.390 0.020
227 H4 C4 single 1.083 0.020
227 C13 C7 double 1.390 0.020
227 C7 C3 single 1.390 0.020
227 H7 C7 single 1.083 0.020
227 O14 C9 single 1.370 0.020
227 C9 C13 single 1.487 0.020
227 O17 C13 single 1.370 0.020
227 C20 C15 single 1.487 0.020
227 C20 C24 double 1.390 0.020
227 C20 C16 single 1.511 0.020
227 C21 O17 single 1.426 0.020
227 H211 C21 single 1.059 0.020
227 H212 C21 single 1.059 0.020
227 H213 C21 single 1.059 0.020
227 N5 C10 single 1.469 0.020
227 C2 N5 single 1.405 0.020
227 C11 N5 single 1.469 0.020
227 C18 O14 single 1.426 0.020
227 H181 C18 single 1.059 0.020
227 H182 C18 single 1.059 0.020
227 H183 C18 single 1.059 0.020
227 C16 C11 single 1.524 0.020
227 H161 C16 single 1.092 0.020
227 H162 C16 single 1.092 0.020
227 C19 S22 single 1.595 0.020
227 C23 C19 single 1.390 0.020
227 C15 C19 double 1.487 0.020
227 O26 S22 double 1.436 0.020
227 N25 S22 single 1.610 0.020
227 S22 O27 double 1.436 0.020
227 C30 N25 single 1.469 0.020
227 C29 N25 single 1.469 0.020
227 H301 C30 single 1.092 0.020
227 H302 C30 single 1.092 0.020
227 N33 C31 single 1.469 0.020
227 C31 C29 single 1.524 0.020
227 H311 C31 single 1.092 0.020
227 H312 C31 single 1.092 0.020
227 H291 C29 single 1.092 0.020
227 H292 C29 single 1.092 0.020
227 C28 C23 double 1.390 0.020
227 H23 C23 single 1.083 0.020
227 C24 C28 single 1.390 0.020
227 H28 C28 single 1.083 0.020
227 C10 C15 single 1.511 0.020
227 H101 C10 single 1.092 0.020
227 H102 C10 single 1.092 0.020
227 H24 C24 single 1.083 0.020
227 H111 C11 single 1.092 0.020
227 H112 C11 single 1.092 0.020
227 C2 C1 double 1.490 0.020
227 N6 C2 single 1.350 0.020
227 C1 C3 single 1.490 0.020
227 C12 N6 double 1.337 0.020
227 N8 C12 single 1.337 0.020
227 H12 C12 single 1.083 0.020
227 C3 N8 double 1.350 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
227 O27 S22 O26 109.500 3.000
227 O27 S22 N25 109.500 3.000
227 O27 S22 C19 109.500 3.000
227 O26 S22 N25 109.500 3.000
227 O26 S22 C19 109.500 3.000
227 N25 S22 C19 109.500 3.000
227 S22 N25 C30 109.500 3.000
227 S22 N25 C29 109.500 3.000
227 C30 N25 C29 109.470 3.000
227 N25 C30 H302 109.470 3.000
227 N25 C30 H301 109.470 3.000
227 N25 C30 C32 109.470 3.000
227 H302 C30 H301 107.900 3.000
227 H302 C30 C32 109.470 3.000
227 H301 C30 C32 109.470 3.000
227 N25 C29 H291 109.470 3.000
227 N25 C29 H292 109.470 3.000
227 N25 C29 C31 109.470 3.000
227 H291 C29 H292 107.900 3.000
227 H291 C29 C31 109.470 3.000
227 H292 C29 C31 109.470 3.000
227 C29 C31 H311 109.470 3.000
227 C29 C31 H312 109.470 3.000
227 C29 C31 N33 109.470 3.000
227 H311 C31 H312 107.900 3.000
227 H311 C31 N33 109.470 3.000
227 H312 C31 N33 109.470 3.000
227 C31 N33 C32 109.470 3.000
227 C31 N33 C34 109.470 3.000
227 C32 N33 C34 109.470 3.000
227 N33 C32 H322 109.470 3.000
227 N33 C32 H321 109.470 3.000
227 N33 C32 C30 109.470 3.000
227 H322 C32 H321 107.900 3.000
227 H322 C32 C30 109.470 3.000
227 H321 C32 C30 109.470 3.000
227 N33 C34 H343 109.470 3.000
227 N33 C34 H342 109.470 3.000
227 N33 C34 H341 109.470 3.000
227 H343 C34 H342 109.470 3.000
227 H343 C34 H341 109.470 3.000
227 H342 C34 H341 109.470 3.000
227 S22 C19 C23 120.000 3.000
227 S22 C19 C15 120.000 3.000
227 C23 C19 C15 120.000 3.000
227 C19 C23 H23 120.000 3.000
227 C19 C23 C28 120.000 3.000
227 H23 C23 C28 120.000 3.000
227 C23 C28 H28 120.000 3.000
227 C23 C28 C24 120.000 3.000
227 H28 C28 C24 120.000 3.000
227 C28 C24 H24 120.000 3.000
227 C28 C24 C20 120.000 3.000
227 H24 C24 C20 120.000 3.000
227 C24 C20 C16 120.000 3.000
227 C24 C20 C15 120.000 3.000
227 C16 C20 C15 120.000 3.000
227 C19 C15 C10 120.000 3.000
227 C19 C15 C20 120.000 3.000
227 C10 C15 C20 120.000 3.000
227 C15 C10 H101 109.470 3.000
227 C15 C10 H102 109.470 3.000
227 C15 C10 N5 109.500 3.000
227 H101 C10 H102 107.900 3.000
227 H101 C10 N5 109.470 3.000
227 H102 C10 N5 109.470 3.000
227 C10 N5 C11 109.470 3.000
227 C10 N5 C2 109.500 3.000
227 C11 N5 C2 109.500 3.000
227 N5 C11 H111 109.470 3.000
227 N5 C11 H112 109.470 3.000
227 N5 C11 C16 109.470 3.000
227 H111 C11 H112 107.900 3.000
227 H111 C11 C16 109.470 3.000
227 H112 C11 C16 109.470 3.000
227 C11 C16 H162 109.470 3.000
227 C11 C16 H161 109.470 3.000
227 C11 C16 C20 109.470 3.000
227 H162 C16 H161 107.900 3.000
227 H162 C16 C20 109.470 3.000
227 H161 C16 C20 109.470 3.000
227 N5 C2 N6 120.000 3.000
227 N5 C2 C1 120.000 3.000
227 N6 C2 C1 120.000 3.000
227 C2 N6 C12 120.000 3.000
227 N6 C12 H12 120.000 3.000
227 N6 C12 N8 120.000 3.000
227 H12 C12 N8 120.000 3.000
227 C12 N8 C3 120.000 3.000
227 N8 C3 C1 120.000 3.000
227 N8 C3 C7 120.000 3.000
227 C1 C3 C7 120.000 3.000
227 C3 C1 C4 120.000 3.000
227 C3 C1 C2 120.000 3.000
227 C4 C1 C2 120.000 3.000
227 C1 C4 H4 120.000 3.000
227 C1 C4 C9 120.000 3.000
227 H4 C4 C9 120.000 3.000
227 C3 C7 H7 120.000 3.000
227 C3 C7 C13 120.000 3.000
227 H7 C7 C13 120.000 3.000
227 C7 C13 O17 120.000 3.000
227 C7 C13 C9 120.000 3.000
227 O17 C13 C9 120.000 3.000
227 C13 O17 C21 120.000 3.000
227 O17 C21 H213 109.470 3.000
227 O17 C21 H212 109.470 3.000
227 O17 C21 H211 109.470 3.000
227 H213 C21 H212 109.470 3.000
227 H213 C21 H211 109.470 3.000
227 H212 C21 H211 109.470 3.000
227 C13 C9 O14 120.000 3.000
227 C13 C9 C4 120.000 3.000
227 O14 C9 C4 120.000 3.000
227 C9 O14 C18 120.000 3.000
227 O14 C18 H183 109.470 3.000
227 O14 C18 H182 109.470 3.000
227 O14 C18 H181 109.470 3.000
227 H183 C18 H182 109.470 3.000
227 H183 C18 H181 109.470 3.000
227 H182 C18 H181 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
227 var_1 O27 S22 N25 C29 -79.411 20.000 1
227 var_2 S22 N25 C30 C32 180.000 20.000 1
227 var_3 S22 N25 C29 C31 180.000 20.000 1
227 var_4 N25 C29 C31 N33 -60.000 20.000 3
227 var_5 C29 C31 N33 C34 180.000 20.000 1
227 var_6 C31 N33 C32 C30 -60.000 20.000 1
227 var_7 N33 C32 C30 N25 60.000 20.000 3
227 var_8 C31 N33 C34 H341 -74.940 20.000 1
227 var_9 O27 S22 C19 C15 156.168 20.000 1
227 CONST_1 S22 C19 C23 C28 180.000 0.000 0
227 CONST_2 C19 C23 C28 C24 0.000 0.000 0
227 CONST_3 C23 C28 C24 C20 0.000 0.000 0
227 CONST_4 C28 C24 C20 C16 180.000 0.000 0
227 var_10 C24 C20 C16 C11 180.000 20.000 2
227 CONST_5 C24 C20 C15 C19 0.000 0.000 0
227 CONST_6 S22 C19 C15 C10 0.000 0.000 0
227 var_11 C19 C15 C10 N5 150.000 20.000 2
227 var_12 C15 C10 N5 C2 -90.000 20.000 1
227 var_13 C10 N5 C11 C16 -60.000 20.000 1
227 var_14 N5 C11 C16 C20 60.000 20.000 3
227 var_15 C10 N5 C2 N6 119.935 20.000 1
227 CONST_7 N5 C2 C1 C3 180.000 0.000 0
227 CONST_8 N5 C2 N6 C12 180.000 0.000 0
227 CONST_9 C2 N6 C12 N8 0.000 0.000 0
227 CONST_10 N6 C12 N8 C3 0.000 0.000 0
227 CONST_11 C12 N8 C3 C7 180.000 0.000 0
227 CONST_12 N8 C3 C1 C4 180.000 0.000 0
227 CONST_13 C3 C1 C4 C9 0.000 0.000 0
227 CONST_14 C1 C4 C9 C13 0.000 0.000 0
227 CONST_15 N8 C3 C7 C13 180.000 0.000 0
227 CONST_16 C3 C7 C13 C9 0.000 0.000 0
227 var_16 C7 C13 O17 C21 89.987 20.000 1
227 var_17 C13 O17 C21 H211 24.717 20.000 1
227 CONST_17 C7 C13 C9 O14 180.000 0.000 0
227 var_18 C13 C9 O14 C18 -90.024 20.000 1
227 var_19 C9 O14 C18 H181 -32.741 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
227 chir_01 N5 C10 C11 C2 positiv
227 chir_02 S22 C19 O26 O27 negativ
227 chir_03 N25 S22 C30 C29 positiv
227 chir_04 N33 C34 C32 C31 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
227 plan-1 C4 0.020
227 plan-1 C9 0.020
227 plan-1 C1 0.020
227 plan-1 H4 0.020
227 plan-1 C7 0.020
227 plan-1 C13 0.020
227 plan-1 C3 0.020
227 plan-1 H7 0.020
227 plan-1 O14 0.020
227 plan-1 O17 0.020
227 plan-1 C2 0.020
227 plan-1 N5 0.020
227 plan-1 N6 0.020
227 plan-1 C12 0.020
227 plan-1 N8 0.020
227 plan-1 H12 0.020
227 plan-2 C20 0.020
227 plan-2 C16 0.020
227 plan-2 C15 0.020
227 plan-2 C24 0.020
227 plan-2 C19 0.020
227 plan-2 C23 0.020
227 plan-2 C28 0.020
227 plan-2 S22 0.020
227 plan-2 H23 0.020
227 plan-2 H28 0.020
227 plan-2 C10 0.020
227 plan-2 H24 0.020
# ------------------------------------------------------
|
