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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
GSV GSV '"2-(5-chlorothiophen-2-yl)-N-{(3S)-1' non-polymer 57 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSV
#
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
GSV CL CL CL 0.000 0.000 0.000 0.000
GSV C1 C CR5 0.000 -0.720 0.396 1.520
GSV S2 S S2 0.000 -1.970 1.531 1.582
GSV C2 C CR15 0.000 -0.346 -0.160 2.769
GSV H2 H H 0.000 0.443 -0.889 2.910
GSV C3 C CR15 0.000 -1.154 0.375 3.811
GSV H3 H H 0.000 -1.074 0.116 4.859
GSV C4 C CR5 0.000 -2.071 1.292 3.271
GSV C5 C CH2 0.000 -3.045 2.059 4.083
GSV H5C1 H H 0.000 -2.386 2.731 4.636
GSV H5C2 H H 0.000 -3.423 1.286 4.755
GSV C6 C CH2 0.000 -4.171 2.821 3.529
GSV H6C1 H H 0.000 -4.744 2.101 2.941
GSV H6C2 H H 0.000 -3.719 3.557 2.861
GSV S1 S ST 0.000 -5.229 3.628 4.655
GSV O2 O OS 0.000 -5.597 4.937 4.196
GSV O1 O OS 0.000 -4.621 3.434 5.929
GSV N1 N NH1 0.000 -6.662 2.879 4.615
GSV H1 H H 0.000 -7.488 3.432 4.435
GSV C12 C CH1 0.000 -6.823 1.449 4.824
GSV H12 H H 0.000 -5.896 1.018 5.229
GSV C50 C C 0.000 -7.194 0.770 3.533
GSV O3 O O 0.000 -6.699 1.023 2.448
GSV C13 C CH2 0.000 -8.011 1.121 5.746
GSV H131 H H 0.000 -8.822 1.848 5.661
GSV H132 H H 0.000 -7.717 1.028 6.794
GSV C14 C CH2 0.000 -8.485 -0.236 5.226
GSV H141 H H 0.000 -9.557 -0.395 5.354
GSV H142 H H 0.000 -7.939 -1.077 5.660
GSV N2 N N 0.000 -8.174 -0.136 3.806
GSV C15 C CR6 0.000 -8.839 -0.890 2.807
GSV C22 C CR6 0.000 -9.349 -0.285 1.624
GSV F F F 0.000 -9.171 1.037 1.459
GSV C26 C CR16 0.000 -10.017 -1.025 0.635
GSV H26 H H 0.000 -10.406 -0.546 -0.256
GSV C21 C CR16 0.000 -9.000 -2.283 3.017
GSV H21 H H 0.000 -8.621 -2.760 3.912
GSV C24 C CR16 0.000 -9.666 -3.025 2.025
GSV H24 H H 0.000 -9.803 -4.090 2.166
GSV C27 C CR6 0.000 -10.166 -2.410 0.841
GSV C28 C CR6 0.000 -10.870 -3.260 -0.171
GSV C29 C CR6 0.000 -12.271 -3.393 -0.224
GSV S32 S ST 0.000 -13.367 -2.563 0.937
GSV O37 O OS 0.000 -13.493 -1.175 0.642
GSV O36 O OS 0.000 -14.533 -3.379 0.886
GSV C35 C CH3 0.000 -12.710 -2.663 2.580
GSV H353 H H 0.000 -12.818 -1.731 3.087
GSV H352 H H 0.000 -13.219 -3.412 3.145
GSV H351 H H 0.000 -11.672 -2.912 2.557
GSV C30 C CR16 0.000 -10.059 -3.958 -1.108
GSV H30 H H 0.000 -8.982 -3.854 -1.060
GSV C33 C CR16 0.000 -10.631 -4.783 -2.097
GSV H33 H H 0.000 -10.003 -5.305 -2.809
GSV C34 C CR16 0.000 -12.034 -4.917 -2.145
GSV H34 H H 0.000 -12.491 -5.550 -2.896
GSV C31 C CR16 0.000 -12.847 -4.226 -1.215
GSV H31 H H 0.000 -13.923 -4.334 -1.262
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
GSV CL n/a C1 START
GSV C1 CL C2 .
GSV S2 C1 . .
GSV C2 C1 C3 .
GSV H2 C2 . .
GSV C3 C2 C4 .
GSV H3 C3 . .
GSV C4 C3 C5 .
GSV C5 C4 C6 .
GSV H5C1 C5 . .
GSV H5C2 C5 . .
GSV C6 C5 S1 .
GSV H6C1 C6 . .
GSV H6C2 C6 . .
GSV S1 C6 N1 .
GSV O2 S1 . .
GSV O1 S1 . .
GSV N1 S1 C12 .
GSV H1 N1 . .
GSV C12 N1 C13 .
GSV H12 C12 . .
GSV C50 C12 O3 .
GSV O3 C50 . .
GSV C13 C12 C14 .
GSV H131 C13 . .
GSV H132 C13 . .
GSV C14 C13 N2 .
GSV H141 C14 . .
GSV H142 C14 . .
GSV N2 C14 C15 .
GSV C15 N2 C21 .
GSV C22 C15 C26 .
GSV F C22 . .
GSV C26 C22 H26 .
GSV H26 C26 . .
GSV C21 C15 C24 .
GSV H21 C21 . .
GSV C24 C21 C27 .
GSV H24 C24 . .
GSV C27 C24 C28 .
GSV C28 C27 C30 .
GSV C29 C28 S32 .
GSV S32 C29 C35 .
GSV O37 S32 . .
GSV O36 S32 . .
GSV C35 S32 H351 .
GSV H353 C35 . .
GSV H352 C35 . .
GSV H351 C35 . .
GSV C30 C28 C33 .
GSV H30 C30 . .
GSV C33 C30 C34 .
GSV H33 C33 . .
GSV C34 C33 C31 .
GSV H34 C34 . .
GSV C31 C34 H31 .
GSV H31 C31 . END
GSV C29 C31 . ADD
GSV C27 C26 . ADD
GSV N2 C50 . ADD
GSV C4 S2 . 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
GSV C35 S32 single 1.662 0.020
GSV O37 S32 double 1.436 0.020
GSV O36 S32 double 1.436 0.020
GSV S32 C29 single 1.595 0.020
GSV C29 C31 single 1.390 0.020
GSV C29 C28 double 1.487 0.020
GSV C31 C34 double 1.390 0.020
GSV C34 C33 single 1.390 0.020
GSV C33 C30 double 1.390 0.020
GSV C30 C28 single 1.390 0.020
GSV C28 C27 single 1.487 0.020
GSV C27 C26 single 1.390 0.020
GSV C27 C24 double 1.390 0.020
GSV C26 C22 double 1.390 0.020
GSV F C22 single 1.345 0.020
GSV C22 C15 single 1.487 0.020
GSV C24 C21 single 1.390 0.020
GSV C21 C15 double 1.390 0.020
GSV C15 N2 single 1.400 0.020
GSV N2 C50 single 1.330 0.020
GSV N2 C14 single 1.455 0.020
GSV O3 C50 double 1.220 0.020
GSV C50 C12 single 1.500 0.020
GSV C14 C13 single 1.524 0.020
GSV C13 C12 single 1.524 0.020
GSV C12 N1 single 1.450 0.020
GSV N1 S1 single 1.600 0.020
GSV O2 S1 double 1.436 0.020
GSV O1 S1 double 1.436 0.020
GSV S1 C6 single 1.662 0.020
GSV C6 C5 single 1.524 0.020
GSV C5 C4 single 1.510 0.020
GSV C4 S2 single 1.745 0.020
GSV C4 C3 double 1.387 0.020
GSV S2 C1 single 1.745 0.020
GSV C3 C2 single 1.380 0.020
GSV C2 C1 double 1.387 0.020
GSV C1 CL single 1.845 0.020
GSV H351 C35 single 1.059 0.020
GSV H352 C35 single 1.059 0.020
GSV H353 C35 single 1.059 0.020
GSV H31 C31 single 1.083 0.020
GSV H34 C34 single 1.083 0.020
GSV H33 C33 single 1.083 0.020
GSV H30 C30 single 1.083 0.020
GSV H26 C26 single 1.083 0.020
GSV H24 C24 single 1.083 0.020
GSV H21 C21 single 1.083 0.020
GSV H141 C14 single 1.092 0.020
GSV H142 C14 single 1.092 0.020
GSV H12 C12 single 1.099 0.020
GSV H131 C13 single 1.092 0.020
GSV H132 C13 single 1.092 0.020
GSV H1 N1 single 1.010 0.020
GSV H6C1 C6 single 1.092 0.020
GSV H6C2 C6 single 1.092 0.020
GSV H5C1 C5 single 1.092 0.020
GSV H5C2 C5 single 1.092 0.020
GSV H3 C3 single 1.083 0.020
GSV H2 C2 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
GSV CL C1 S2 108.000 3.000
GSV CL C1 C2 108.000 3.000
GSV S2 C1 C2 108.000 3.000
GSV C1 S2 C4 89.207 3.000
GSV C1 C2 H2 126.000 3.000
GSV C1 C2 C3 108.000 3.000
GSV H2 C2 C3 126.000 3.000
GSV C2 C3 H3 126.000 3.000
GSV C2 C3 C4 108.000 3.000
GSV H3 C3 C4 126.000 3.000
GSV C3 C4 C5 126.000 3.000
GSV C3 C4 S2 108.000 3.000
GSV C5 C4 S2 108.000 3.000
GSV C4 C5 H5C1 109.470 3.000
GSV C4 C5 H5C2 109.470 3.000
GSV C4 C5 C6 109.470 3.000
GSV H5C1 C5 H5C2 107.900 3.000
GSV H5C1 C5 C6 109.470 3.000
GSV H5C2 C5 C6 109.470 3.000
GSV C5 C6 H6C1 109.470 3.000
GSV C5 C6 H6C2 109.470 3.000
GSV C5 C6 S1 109.500 3.000
GSV H6C1 C6 H6C2 107.900 3.000
GSV H6C1 C6 S1 109.500 3.000
GSV H6C2 C6 S1 109.500 3.000
GSV C6 S1 O2 109.500 3.000
GSV C6 S1 O1 109.500 3.000
GSV C6 S1 N1 109.500 3.000
GSV O2 S1 O1 109.500 3.000
GSV O2 S1 N1 109.500 3.000
GSV O1 S1 N1 109.500 3.000
GSV S1 N1 H1 120.000 3.000
GSV S1 N1 C12 120.000 3.000
GSV H1 N1 C12 118.500 3.000
GSV N1 C12 H12 108.550 3.000
GSV N1 C12 C50 111.600 3.000
GSV N1 C12 C13 110.000 3.000
GSV H12 C12 C50 108.810 3.000
GSV H12 C12 C13 108.340 3.000
GSV C50 C12 C13 109.470 3.000
GSV C12 C50 O3 120.500 3.000
GSV C12 C50 N2 116.500 3.000
GSV O3 C50 N2 123.000 3.000
GSV C12 C13 H131 109.470 3.000
GSV C12 C13 H132 109.470 3.000
GSV C12 C13 C14 111.000 3.000
GSV H131 C13 H132 107.900 3.000
GSV H131 C13 C14 109.470 3.000
GSV H132 C13 C14 109.470 3.000
GSV C13 C14 H141 109.470 3.000
GSV C13 C14 H142 109.470 3.000
GSV C13 C14 N2 105.000 3.000
GSV H141 C14 H142 107.900 3.000
GSV H141 C14 N2 109.470 3.000
GSV H142 C14 N2 109.470 3.000
GSV C14 N2 C15 120.000 3.000
GSV C14 N2 C50 127.000 3.000
GSV C15 N2 C50 120.000 3.000
GSV N2 C15 C22 120.000 3.000
GSV N2 C15 C21 120.000 3.000
GSV C22 C15 C21 120.000 3.000
GSV C15 C22 F 120.000 3.000
GSV C15 C22 C26 120.000 3.000
GSV F C22 C26 120.000 3.000
GSV C22 C26 H26 120.000 3.000
GSV C22 C26 C27 120.000 3.000
GSV H26 C26 C27 120.000 3.000
GSV C15 C21 H21 120.000 3.000
GSV C15 C21 C24 120.000 3.000
GSV H21 C21 C24 120.000 3.000
GSV C21 C24 H24 120.000 3.000
GSV C21 C24 C27 120.000 3.000
GSV H24 C24 C27 120.000 3.000
GSV C24 C27 C28 120.000 3.000
GSV C24 C27 C26 120.000 3.000
GSV C28 C27 C26 120.000 3.000
GSV C27 C28 C29 120.000 3.000
GSV C27 C28 C30 120.000 3.000
GSV C29 C28 C30 120.000 3.000
GSV C28 C29 S32 120.000 3.000
GSV C28 C29 C31 120.000 3.000
GSV S32 C29 C31 120.000 3.000
GSV C29 S32 O37 109.500 3.000
GSV C29 S32 O36 109.500 3.000
GSV C29 S32 C35 109.500 3.000
GSV O37 S32 O36 109.500 3.000
GSV O37 S32 C35 109.500 3.000
GSV O36 S32 C35 109.500 3.000
GSV S32 C35 H353 109.500 3.000
GSV S32 C35 H352 109.500 3.000
GSV S32 C35 H351 109.500 3.000
GSV H353 C35 H352 109.470 3.000
GSV H353 C35 H351 109.470 3.000
GSV H352 C35 H351 109.470 3.000
GSV C28 C30 H30 120.000 3.000
GSV C28 C30 C33 120.000 3.000
GSV H30 C30 C33 120.000 3.000
GSV C30 C33 H33 120.000 3.000
GSV C30 C33 C34 120.000 3.000
GSV H33 C33 C34 120.000 3.000
GSV C33 C34 H34 120.000 3.000
GSV C33 C34 C31 120.000 3.000
GSV H34 C34 C31 120.000 3.000
GSV C34 C31 H31 120.000 3.000
GSV C34 C31 C29 120.000 3.000
GSV H31 C31 C29 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
GSV CONST_1 CL C1 S2 C4 180.000 0.000 0
GSV CONST_2 CL C1 C2 C3 180.000 0.000 0
GSV CONST_3 C1 C2 C3 C4 0.000 0.000 0
GSV CONST_4 C2 C3 C4 C5 180.000 0.000 0
GSV CONST_5 C3 C4 S2 C1 0.000 0.000 0
GSV var_1 C3 C4 C5 C6 -167.850 20.000 2
GSV var_2 C4 C5 C6 S1 178.643 20.000 3
GSV var_3 C5 C6 S1 N1 -111.262 20.000 1
GSV var_4 C6 S1 N1 C12 54.266 20.000 1
GSV var_5 S1 N1 C12 C13 136.275 20.000 3
GSV var_6 N1 C12 C50 O3 30.000 20.000 3
GSV var_7 N1 C12 C13 C14 150.000 20.000 3
GSV var_8 C12 C13 C14 N2 -30.000 20.000 3
GSV var_9 C13 C14 N2 C15 -150.000 20.000 1
GSV CONST_6 C14 N2 C50 C12 0.000 0.000 0
GSV var_10 C14 N2 C15 C21 -47.671 20.000 1
GSV CONST_7 N2 C15 C22 C26 180.000 0.000 0
GSV CONST_8 C15 C22 C26 C27 0.000 0.000 0
GSV CONST_9 N2 C15 C21 C24 180.000 0.000 0
GSV CONST_10 C15 C21 C24 C27 0.000 0.000 0
GSV CONST_11 C21 C24 C27 C28 180.000 0.000 0
GSV CONST_12 C24 C27 C26 C22 0.000 0.000 0
GSV CONST_13 C24 C27 C28 C30 0.000 0.000 0
GSV CONST_14 C27 C28 C29 S32 0.000 0.000 0
GSV CONST_15 C28 C29 C31 C34 0.000 0.000 0
GSV var_11 C28 C29 S32 C35 -42.342 20.000 1
GSV var_12 C29 S32 C35 H351 17.702 20.000 1
GSV CONST_16 C27 C28 C30 C33 180.000 0.000 0
GSV CONST_17 C28 C30 C33 C34 0.000 0.000 0
GSV CONST_18 C30 C33 C34 C31 0.000 0.000 0
GSV CONST_19 C33 C34 C31 C29 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
GSV chir_01 S32 C35 O37 O36 positiv
GSV chir_02 C12 C50 C13 N1 positiv
GSV chir_03 S1 N1 O2 O1 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
GSV plan-1 C29 0.020
GSV plan-1 S32 0.020
GSV plan-1 C31 0.020
GSV plan-1 C28 0.020
GSV plan-1 C34 0.020
GSV plan-1 C33 0.020
GSV plan-1 C30 0.020
GSV plan-1 H31 0.020
GSV plan-1 H34 0.020
GSV plan-1 H33 0.020
GSV plan-1 H30 0.020
GSV plan-1 C27 0.020
GSV plan-2 C27 0.020
GSV plan-2 C28 0.020
GSV plan-2 C26 0.020
GSV plan-2 C24 0.020
GSV plan-2 C22 0.020
GSV plan-2 C21 0.020
GSV plan-2 C15 0.020
GSV plan-2 H26 0.020
GSV plan-2 F 0.020
GSV plan-2 H24 0.020
GSV plan-2 H21 0.020
GSV plan-2 N2 0.020
GSV plan-3 N2 0.020
GSV plan-3 C15 0.020
GSV plan-3 C50 0.020
GSV plan-3 C14 0.020
GSV plan-4 C50 0.020
GSV plan-4 N2 0.020
GSV plan-4 O3 0.020
GSV plan-4 C12 0.020
GSV plan-5 N1 0.020
GSV plan-5 C12 0.020
GSV plan-5 S1 0.020
GSV plan-5 H1 0.020
GSV plan-6 C4 0.020
GSV plan-6 C5 0.020
GSV plan-6 S2 0.020
GSV plan-6 C3 0.020
GSV plan-6 C2 0.020
GSV plan-6 C1 0.020
GSV plan-6 H3 0.020
GSV plan-6 H2 0.020
GSV plan-6 CL 0.020
# ------------------------------------------------------
|
