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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
317 317 '(2S,3S)-3-{3-[2-chloro-4-(methylsulf' non-polymer 55 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_317
#
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
317 CL47 CL CL 0.000 0.000 0.000 0.000
317 C36 C CR6 0.000 -1.002 0.935 1.066
317 C35 C CR16 0.000 -0.425 1.791 1.985
317 H35 H H 0.000 0.653 1.881 2.038
317 C34 C CR6 0.000 -1.222 2.532 2.838
317 S40 S ST 0.000 -0.479 3.616 4.012
317 O42 O OS 0.000 -1.469 4.609 4.246
317 C43 C CH3 0.000 -0.243 2.591 5.489
317 H43B H H 0.000 0.208 3.153 6.281
317 H43A H H 0.000 -1.177 2.212 5.849
317 H43 H H 0.000 0.390 1.754 5.281
317 O41 O OS 0.000 0.773 3.953 3.433
317 C33 C CR16 0.000 -2.599 2.425 2.774
317 H33 H H 0.000 -3.218 3.008 3.445
317 C32 C CR16 0.000 -3.187 1.578 1.856
317 H32 H H 0.000 -4.266 1.497 1.807
317 C31 C CR6 0.000 -2.391 0.828 0.994
317 C28 C CR5 0.000 -3.016 -0.085 0.005
317 N27 N NRD5 0.000 -2.369 -0.868 -0.887
317 N29 N NRD5 0.000 -4.298 -0.284 -0.164
317 O30 O O2 0.000 -4.480 -1.086 -1.055
317 C26 C CR5 0.000 -3.308 -1.498 -1.548
317 C1 C CH1 0.000 -3.105 -2.494 -2.661
317 H1 H H 0.000 -2.029 -2.622 -2.845
317 C7 C CH2 0.000 -3.718 -3.837 -2.261
317 H7 H H 0.000 -4.804 -3.739 -2.208
317 H7A H H 0.000 -3.332 -4.135 -1.284
317 C18 C CH1 0.000 -3.349 -4.896 -3.301
317 H18 H H 0.000 -3.182 -4.540 -4.328
317 C20 C CH2 0.000 -2.492 -6.076 -2.837
317 H20 H H 0.000 -2.299 -6.340 -1.795
317 H20A H H 0.000 -1.889 -6.709 -3.490
317 C19 C CH2 0.000 -3.975 -6.283 -3.151
317 H19A H H 0.000 -4.784 -6.242 -2.418
317 H19 H H 0.000 -4.374 -6.611 -4.113
317 C2 C CH1 0.000 -3.783 -1.982 -3.933
317 H2 H H 0.000 -3.629 -2.706 -4.746
317 N6 N NH2 0.000 -3.201 -0.688 -4.313
317 HN6A H H 0.000 -2.508 -0.245 -3.721
317 HN6 H H 0.000 -3.490 -0.229 -5.169
317 C3 C C 0.000 -5.260 -1.815 -3.683
317 F5 F F 0.000 -5.700 -0.828 -2.873
317 C4 C C 0.000 -6.118 -2.630 -4.252
317 C11 C CH2 0.000 -5.785 -3.778 -5.187
317 H11 H H 0.000 -4.874 -4.299 -4.886
317 H11A H H 0.000 -5.687 -3.445 -6.223
317 C10 C CH2 0.000 -6.998 -4.738 -5.064
317 H10 H H 0.000 -6.957 -5.363 -4.169
317 H10A H H 0.000 -7.131 -5.372 -5.943
317 C9 C CH2 0.000 -8.187 -3.751 -4.952
317 H9 H H 0.000 -9.045 -4.195 -4.443
317 H9A H H 0.000 -8.500 -3.371 -5.926
317 C8 C CH2 0.000 -7.625 -2.593 -4.102
317 H8A H H 0.000 -7.890 -2.721 -3.050
317 H8 H H 0.000 -8.004 -1.633 -4.457
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
317 CL47 n/a C36 START
317 C36 CL47 C31 .
317 C35 C36 C34 .
317 H35 C35 . .
317 C34 C35 C33 .
317 S40 C34 O41 .
317 O42 S40 . .
317 C43 S40 H43 .
317 H43B C43 . .
317 H43A C43 . .
317 H43 C43 . .
317 O41 S40 . .
317 C33 C34 C32 .
317 H33 C33 . .
317 C32 C33 H32 .
317 H32 C32 . .
317 C31 C36 C28 .
317 C28 C31 N29 .
317 N27 C28 . .
317 N29 C28 O30 .
317 O30 N29 C26 .
317 C26 O30 C1 .
317 C1 C26 C2 .
317 H1 C1 . .
317 C7 C1 C18 .
317 H7 C7 . .
317 H7A C7 . .
317 C18 C7 C20 .
317 H18 C18 . .
317 C20 C18 C19 .
317 H20 C20 . .
317 H20A C20 . .
317 C19 C20 H19 .
317 H19A C19 . .
317 H19 C19 . .
317 C2 C1 C3 .
317 H2 C2 . .
317 N6 C2 HN6 .
317 HN6A N6 . .
317 HN6 N6 . .
317 C3 C2 C4 .
317 F5 C3 . .
317 C4 C3 C11 .
317 C11 C4 C10 .
317 H11 C11 . .
317 H11A C11 . .
317 C10 C11 C9 .
317 H10 C10 . .
317 H10A C10 . .
317 C9 C10 C8 .
317 H9 C9 . .
317 H9A C9 . .
317 C8 C9 H8 .
317 H8A C8 . .
317 H8 C8 . END
317 C4 C8 . ADD
317 C18 C19 . ADD
317 C26 N27 . ADD
317 C31 C32 . 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
317 C2 C1 single 1.524 0.020
317 C7 C1 single 1.524 0.020
317 C1 C26 single 1.480 0.020
317 C3 C2 single 1.500 0.020
317 N6 C2 single 1.450 0.020
317 C4 C3 double 1.330 0.020
317 F5 C3 single 1.315 0.020
317 C4 C8 single 1.510 0.020
317 C11 C4 single 1.510 0.020
317 C18 C7 single 1.524 0.020
317 C8 C9 single 1.524 0.020
317 C9 C10 single 1.524 0.020
317 C10 C11 single 1.524 0.020
317 C18 C19 single 1.524 0.020
317 C20 C18 single 1.524 0.020
317 C19 C20 single 1.524 0.020
317 C26 N27 double 1.350 0.020
317 C26 O30 single 1.370 0.020
317 N27 C28 single 1.350 0.020
317 N29 C28 double 1.350 0.020
317 C28 C31 single 1.490 0.020
317 O30 N29 single 1.337 0.020
317 C31 C32 double 1.390 0.020
317 C31 C36 single 1.487 0.020
317 C32 C33 single 1.390 0.020
317 C33 C34 double 1.390 0.020
317 C34 C35 single 1.390 0.020
317 S40 C34 single 1.595 0.020
317 C35 C36 double 1.390 0.020
317 C36 CL47 single 1.795 0.020
317 O41 S40 double 1.436 0.020
317 O42 S40 double 1.436 0.020
317 C43 S40 single 1.662 0.020
317 H1 C1 single 1.099 0.020
317 H2 C2 single 1.099 0.020
317 HN6 N6 single 1.010 0.020
317 HN6A N6 single 1.010 0.020
317 H7 C7 single 1.092 0.020
317 H7A C7 single 1.092 0.020
317 H8 C8 single 1.092 0.020
317 H8A C8 single 1.092 0.020
317 H9 C9 single 1.092 0.020
317 H9A C9 single 1.092 0.020
317 H10 C10 single 1.092 0.020
317 H10A C10 single 1.092 0.020
317 H11 C11 single 1.092 0.020
317 H11A C11 single 1.092 0.020
317 H18 C18 single 1.099 0.020
317 H19 C19 single 1.092 0.020
317 H19A C19 single 1.092 0.020
317 H20 C20 single 1.092 0.020
317 H20A C20 single 1.092 0.020
317 H32 C32 single 1.083 0.020
317 H33 C33 single 1.083 0.020
317 H35 C35 single 1.083 0.020
317 H43 C43 single 1.059 0.020
317 H43A C43 single 1.059 0.020
317 H43B C43 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
317 CL47 C36 C35 120.000 3.000
317 CL47 C36 C31 120.000 3.000
317 C35 C36 C31 120.000 3.000
317 C36 C35 H35 120.000 3.000
317 C36 C35 C34 120.000 3.000
317 H35 C35 C34 120.000 3.000
317 C35 C34 S40 120.000 3.000
317 C35 C34 C33 120.000 3.000
317 S40 C34 C33 120.000 3.000
317 C34 S40 C43 109.500 3.000
317 C34 S40 O42 109.500 3.000
317 C34 S40 O41 109.500 3.000
317 C43 S40 O42 109.500 3.000
317 C43 S40 O41 109.500 3.000
317 O42 S40 O41 109.500 3.000
317 S40 C43 H43B 109.500 3.000
317 S40 C43 H43A 109.500 3.000
317 S40 C43 H43 109.500 3.000
317 H43B C43 H43A 109.470 3.000
317 H43B C43 H43 109.470 3.000
317 H43A C43 H43 109.470 3.000
317 C34 C33 H33 120.000 3.000
317 C34 C33 C32 120.000 3.000
317 H33 C33 C32 120.000 3.000
317 C33 C32 H32 120.000 3.000
317 C33 C32 C31 120.000 3.000
317 H32 C32 C31 120.000 3.000
317 C36 C31 C28 120.000 3.000
317 C36 C31 C32 120.000 3.000
317 C28 C31 C32 120.000 3.000
317 C31 C28 N27 126.000 3.000
317 C31 C28 N29 126.000 3.000
317 N27 C28 N29 108.000 3.000
317 C28 N27 C26 108.000 3.000
317 C28 N29 O30 108.000 3.000
317 N29 O30 C26 120.000 3.000
317 O30 C26 C1 108.000 3.000
317 O30 C26 N27 108.000 3.000
317 C1 C26 N27 126.000 3.000
317 C26 C1 H1 109.470 3.000
317 C26 C1 C7 109.470 3.000
317 C26 C1 C2 109.470 3.000
317 H1 C1 C7 108.340 3.000
317 H1 C1 C2 108.340 3.000
317 C7 C1 C2 111.000 3.000
317 C1 C7 H7 109.470 3.000
317 C1 C7 H7A 109.470 3.000
317 C1 C7 C18 111.000 3.000
317 H7 C7 H7A 107.900 3.000
317 H7 C7 C18 109.470 3.000
317 H7A C7 C18 109.470 3.000
317 C7 C18 H18 108.340 3.000
317 C7 C18 C20 109.470 3.000
317 C7 C18 C19 109.470 3.000
317 H18 C18 C20 108.340 3.000
317 H18 C18 C19 108.340 3.000
317 C20 C18 C19 60.000 3.000
317 C18 C20 H20 109.470 3.000
317 C18 C20 H20A 109.470 3.000
317 C18 C20 C19 60.000 3.000
317 H20 C20 H20A 107.900 3.000
317 H20 C20 C19 109.470 3.000
317 H20A C20 C19 109.470 3.000
317 C20 C19 H19A 109.470 3.000
317 C20 C19 H19 109.470 3.000
317 C20 C19 C18 60.000 3.000
317 H19A C19 H19 107.900 3.000
317 H19A C19 C18 109.470 3.000
317 H19 C19 C18 109.470 3.000
317 C1 C2 H2 108.340 3.000
317 C1 C2 N6 109.470 3.000
317 C1 C2 C3 109.470 3.000
317 H2 C2 N6 109.470 3.000
317 H2 C2 C3 108.810 3.000
317 N6 C2 C3 109.470 3.000
317 C2 N6 HN6A 120.000 3.000
317 C2 N6 HN6 120.000 3.000
317 HN6A N6 HN6 120.000 3.000
317 C2 C3 F5 120.000 3.000
317 C2 C3 C4 120.000 3.000
317 F5 C3 C4 120.000 3.000
317 C3 C4 C11 120.000 3.000
317 C3 C4 C8 120.000 3.000
317 C11 C4 C8 120.000 3.000
317 C4 C11 H11 109.470 3.000
317 C4 C11 H11A 109.470 3.000
317 C4 C11 C10 109.470 3.000
317 H11 C11 H11A 107.900 3.000
317 H11 C11 C10 109.470 3.000
317 H11A C11 C10 109.470 3.000
317 C11 C10 H10 109.470 3.000
317 C11 C10 H10A 109.470 3.000
317 C11 C10 C9 111.000 3.000
317 H10 C10 H10A 107.900 3.000
317 H10 C10 C9 109.470 3.000
317 H10A C10 C9 109.470 3.000
317 C10 C9 H9 109.470 3.000
317 C10 C9 H9A 109.470 3.000
317 C10 C9 C8 111.000 3.000
317 H9 C9 H9A 107.900 3.000
317 H9 C9 C8 109.470 3.000
317 H9A C9 C8 109.470 3.000
317 C9 C8 H8A 109.470 3.000
317 C9 C8 H8 109.470 3.000
317 C9 C8 C4 109.470 3.000
317 H8A C8 H8 107.900 3.000
317 H8A C8 C4 109.470 3.000
317 H8 C8 C4 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
317 CONST_1 CL47 C36 C35 C34 180.000 0.000 0
317 CONST_2 C36 C35 C34 C33 0.000 0.000 0
317 var_1 C35 C34 S40 O41 26.049 20.000 1
317 var_2 C34 S40 C43 H43 60.007 20.000 1
317 CONST_3 C35 C34 C33 C32 0.000 0.000 0
317 CONST_4 C34 C33 C32 C31 0.000 0.000 0
317 CONST_5 CL47 C36 C31 C28 0.000 0.000 0
317 CONST_6 C36 C31 C32 C33 0.000 0.000 0
317 var_3 C36 C31 C28 N29 179.717 20.000 1
317 CONST_7 C31 C28 N27 C26 180.000 0.000 0
317 CONST_8 C31 C28 N29 O30 180.000 0.000 0
317 CONST_9 C28 N29 O30 C26 0.000 0.000 0
317 CONST_10 N29 O30 C26 C1 180.000 0.000 0
317 CONST_11 O30 C26 N27 C28 0.000 0.000 0
317 var_4 O30 C26 C1 C2 59.688 20.000 1
317 var_5 C26 C1 C7 C18 -172.400 20.000 3
317 var_6 C1 C7 C18 C20 116.879 20.000 3
317 var_7 C7 C18 C19 C20 -107.508 20.000 3
317 var_8 C7 C18 C20 C19 107.527 20.000 3
317 var_9 C26 C1 C2 C3 -60.400 20.000 3
317 var_10 C1 C2 N6 HN6 176.000 20.000 1
317 var_11 C1 C2 C3 C4 -109.746 20.000 3
317 CONST_12 C2 C3 C4 C11 -0.367 0.000 0
317 var_12 C3 C4 C8 C9 180.000 20.000 3
317 var_13 C3 C4 C11 C10 150.000 20.000 3
317 var_14 C4 C11 C10 C9 30.000 20.000 3
317 var_15 C11 C10 C9 C8 -30.000 20.000 3
317 var_16 C10 C9 C8 C4 30.000 20.000 3
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
317 chir_01 C1 C2 C7 C26 positiv
317 chir_02 C2 C1 C3 N6 negativ
317 chir_03 C18 C7 C19 C20 positiv
317 chir_04 S40 C34 O41 O42 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
317 plan-1 C3 0.020
317 plan-1 C2 0.020
317 plan-1 C4 0.020
317 plan-1 F5 0.020
317 plan-1 C8 0.020
317 plan-1 C11 0.020
317 plan-2 N6 0.020
317 plan-2 C2 0.020
317 plan-2 HN6 0.020
317 plan-2 HN6A 0.020
317 plan-3 C26 0.020
317 plan-3 C1 0.020
317 plan-3 N27 0.020
317 plan-3 O30 0.020
317 plan-3 C28 0.020
317 plan-3 N29 0.020
317 plan-3 C31 0.020
317 plan-4 C31 0.020
317 plan-4 C28 0.020
317 plan-4 C32 0.020
317 plan-4 C36 0.020
317 plan-4 C33 0.020
317 plan-4 C34 0.020
317 plan-4 C35 0.020
317 plan-4 H32 0.020
317 plan-4 H33 0.020
317 plan-4 S40 0.020
317 plan-4 H35 0.020
317 plan-4 CL47 0.020
# ------------------------------------------------------
|
