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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
GS6 GS6 '6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-' non-polymer 52 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GS6
#
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
GS6 O4 O O 0.000 0.000 0.000 0.000
GS6 C18 C C 0.000 -0.979 -0.414 -0.626
GS6 N3 N N 0.000 -0.898 -1.114 -1.828
GS6 C23 C CH2 0.000 -2.040 -1.509 -2.661
GS6 H231 H H 0.000 -2.095 -0.845 -3.527
GS6 H232 H H 0.000 -2.957 -1.418 -2.075
GS6 C22 C CH2 0.000 -1.876 -2.948 -3.132
GS6 H221 H H 0.000 -2.685 -3.190 -3.824
GS6 H222 H H 0.000 -1.928 -3.613 -2.267
GS6 O5 O O2 0.000 -0.618 -3.117 -3.790
GS6 C20 C CH2 0.000 0.468 -2.844 -2.900
GS6 H201 H H 0.000 1.410 -3.016 -3.424
GS6 H202 H H 0.000 0.402 -3.515 -2.041
GS6 C19 C CH2 0.000 0.406 -1.399 -2.423
GS6 H192 H H 0.000 0.572 -0.737 -3.275
GS6 H191 H H 0.000 1.190 -1.237 -1.680
GS6 C16 C CH1 0.000 -2.363 -0.168 -0.082
GS6 H16 H H 0.000 -3.074 -0.056 -0.913
GS6 C17 C CH3 0.000 -2.387 1.072 0.780
GS6 H173 H H 0.000 -3.062 1.773 0.365
GS6 H172 H H 0.000 -2.700 0.813 1.757
GS6 H171 H H 0.000 -1.416 1.491 0.817
GS6 N2 N N 0.000 -2.673 -1.366 0.668
GS6 C14 C CH2 0.000 -1.820 -1.825 1.740
GS6 H141 H H 0.000 -1.579 -1.030 2.450
GS6 H142 H H 0.000 -0.896 -2.276 1.373
GS6 C13 C CH2 0.000 -2.662 -2.884 2.431
GS6 H132 H H 0.000 -3.269 -2.463 3.235
GS6 H131 H H 0.000 -2.051 -3.698 2.827
GS6 C15 C C 0.000 -3.690 -2.268 0.362
GS6 O3 O O 0.000 -4.512 -2.197 -0.541
GS6 C12 C CH1 0.000 -3.571 -3.418 1.330
GS6 H12 H H 0.000 -4.553 -3.711 1.728
GS6 N1 N NH1 0.000 -2.935 -4.527 0.598
GS6 H1 H H 0.000 -2.022 -4.399 0.184
GS6 S1 S ST 0.000 -3.735 -6.023 0.449
GS6 O2 O OS 0.000 -4.107 -6.501 1.767
GS6 O1 O OS 0.000 -2.982 -6.876 -0.450
GS6 C6 C CR5 0.000 -5.214 -5.558 -0.399
GS6 S2 S S2 0.000 -4.983 -5.094 -2.019
GS6 C3 C CR56 0.000 -6.666 -4.793 -2.242
GS6 C2 C CR16 0.000 -7.302 -4.346 -3.417
GS6 H2 H H 0.000 -6.726 -4.152 -4.314
GS6 C5 C CR15 0.000 -6.525 -5.494 -0.015
GS6 H5 H H 0.000 -6.873 -5.748 0.978
GS6 C4 C CR56 0.000 -7.389 -5.051 -1.073
GS6 C9 C CR16 0.000 -8.790 -4.850 -1.095
GS6 H9 H H 0.000 -9.375 -5.042 -0.203
GS6 C10 C CR16 0.000 -9.423 -4.406 -2.258
GS6 H10 H H 0.000 -10.496 -4.256 -2.264
GS6 C1 C CR6 0.000 -8.685 -4.158 -3.407
GS6 CL CL CL 0.000 -9.479 -3.610 -4.833
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
GS6 O4 n/a C18 START
GS6 C18 O4 C16 .
GS6 N3 C18 C23 .
GS6 C23 N3 C22 .
GS6 H231 C23 . .
GS6 H232 C23 . .
GS6 C22 C23 O5 .
GS6 H221 C22 . .
GS6 H222 C22 . .
GS6 O5 C22 C20 .
GS6 C20 O5 C19 .
GS6 H201 C20 . .
GS6 H202 C20 . .
GS6 C19 C20 H191 .
GS6 H192 C19 . .
GS6 H191 C19 . .
GS6 C16 C18 N2 .
GS6 H16 C16 . .
GS6 C17 C16 H171 .
GS6 H173 C17 . .
GS6 H172 C17 . .
GS6 H171 C17 . .
GS6 N2 C16 C15 .
GS6 C14 N2 C13 .
GS6 H141 C14 . .
GS6 H142 C14 . .
GS6 C13 C14 H131 .
GS6 H132 C13 . .
GS6 H131 C13 . .
GS6 C15 N2 C12 .
GS6 O3 C15 . .
GS6 C12 C15 N1 .
GS6 H12 C12 . .
GS6 N1 C12 S1 .
GS6 H1 N1 . .
GS6 S1 N1 C6 .
GS6 O2 S1 . .
GS6 O1 S1 . .
GS6 C6 S1 C5 .
GS6 S2 C6 C3 .
GS6 C3 S2 C2 .
GS6 C2 C3 H2 .
GS6 H2 C2 . .
GS6 C5 C6 C4 .
GS6 H5 C5 . .
GS6 C4 C5 C9 .
GS6 C9 C4 C10 .
GS6 H9 C9 . .
GS6 C10 C9 C1 .
GS6 H10 C10 . .
GS6 C1 C10 CL .
GS6 CL C1 . END
GS6 C1 C2 . ADD
GS6 C3 C4 . ADD
GS6 C12 C13 . ADD
GS6 N3 C19 . 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
GS6 CL C1 single 1.795 0.020
GS6 C1 C2 double 1.390 0.020
GS6 C1 C10 single 1.390 0.020
GS6 C2 C3 single 1.390 0.020
GS6 H2 C2 single 1.083 0.020
GS6 C3 C4 double 1.490 0.020
GS6 C3 S2 single 1.695 0.020
GS6 C4 C5 single 1.440 0.020
GS6 C9 C4 single 1.390 0.020
GS6 C5 C6 double 1.387 0.020
GS6 H5 C5 single 1.083 0.020
GS6 C10 C9 double 1.390 0.020
GS6 H9 C9 single 1.083 0.020
GS6 H10 C10 single 1.083 0.020
GS6 C6 S1 single 1.645 0.020
GS6 S2 C6 single 1.745 0.020
GS6 O2 S1 double 1.436 0.020
GS6 O1 S1 double 1.436 0.020
GS6 S1 N1 single 1.600 0.020
GS6 N1 C12 single 1.450 0.020
GS6 H1 N1 single 1.010 0.020
GS6 C12 C13 single 1.524 0.020
GS6 C12 C15 single 1.500 0.020
GS6 H12 C12 single 1.099 0.020
GS6 C13 C14 single 1.524 0.020
GS6 H131 C13 single 1.092 0.020
GS6 H132 C13 single 1.092 0.020
GS6 C14 N2 single 1.455 0.020
GS6 H141 C14 single 1.092 0.020
GS6 H142 C14 single 1.092 0.020
GS6 O3 C15 double 1.220 0.020
GS6 C15 N2 single 1.330 0.020
GS6 N2 C16 single 1.455 0.020
GS6 C17 C16 single 1.524 0.020
GS6 C16 C18 single 1.500 0.020
GS6 H16 C16 single 1.099 0.020
GS6 H171 C17 single 1.059 0.020
GS6 H172 C17 single 1.059 0.020
GS6 H173 C17 single 1.059 0.020
GS6 C18 O4 double 1.220 0.020
GS6 N3 C18 single 1.330 0.020
GS6 N3 C19 single 1.455 0.020
GS6 C23 N3 single 1.455 0.020
GS6 C19 C20 single 1.524 0.020
GS6 H191 C19 single 1.092 0.020
GS6 H192 C19 single 1.092 0.020
GS6 C20 O5 single 1.426 0.020
GS6 H201 C20 single 1.092 0.020
GS6 H202 C20 single 1.092 0.020
GS6 O5 C22 single 1.426 0.020
GS6 C22 C23 single 1.524 0.020
GS6 H221 C22 single 1.092 0.020
GS6 H222 C22 single 1.092 0.020
GS6 H231 C23 single 1.092 0.020
GS6 H232 C23 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
GS6 O4 C18 N3 123.000 3.000
GS6 O4 C18 C16 120.500 3.000
GS6 N3 C18 C16 116.500 3.000
GS6 C18 N3 C23 127.000 3.000
GS6 C18 N3 C19 127.000 3.000
GS6 C23 N3 C19 120.000 3.000
GS6 N3 C23 H231 109.470 3.000
GS6 N3 C23 H232 109.470 3.000
GS6 N3 C23 C22 105.000 3.000
GS6 H231 C23 H232 107.900 3.000
GS6 H231 C23 C22 109.470 3.000
GS6 H232 C23 C22 109.470 3.000
GS6 C23 C22 H221 109.470 3.000
GS6 C23 C22 H222 109.470 3.000
GS6 C23 C22 O5 109.470 3.000
GS6 H221 C22 H222 107.900 3.000
GS6 H221 C22 O5 109.470 3.000
GS6 H222 C22 O5 109.470 3.000
GS6 C22 O5 C20 111.800 3.000
GS6 O5 C20 H201 109.470 3.000
GS6 O5 C20 H202 109.470 3.000
GS6 O5 C20 C19 109.470 3.000
GS6 H201 C20 H202 107.900 3.000
GS6 H201 C20 C19 109.470 3.000
GS6 H202 C20 C19 109.470 3.000
GS6 C20 C19 H192 109.470 3.000
GS6 C20 C19 H191 109.470 3.000
GS6 C20 C19 N3 105.000 3.000
GS6 H192 C19 H191 107.900 3.000
GS6 H192 C19 N3 109.470 3.000
GS6 H191 C19 N3 109.470 3.000
GS6 C18 C16 H16 108.810 3.000
GS6 C18 C16 C17 109.470 3.000
GS6 C18 C16 N2 111.600 3.000
GS6 H16 C16 C17 108.340 3.000
GS6 H16 C16 N2 109.470 3.000
GS6 C17 C16 N2 109.500 3.000
GS6 C16 C17 H173 109.470 3.000
GS6 C16 C17 H172 109.470 3.000
GS6 C16 C17 H171 109.470 3.000
GS6 H173 C17 H172 109.470 3.000
GS6 H173 C17 H171 109.470 3.000
GS6 H172 C17 H171 109.470 3.000
GS6 C16 N2 C14 112.000 3.000
GS6 C16 N2 C15 121.000 3.000
GS6 C14 N2 C15 127.000 3.000
GS6 N2 C14 H141 109.470 3.000
GS6 N2 C14 H142 109.470 3.000
GS6 N2 C14 C13 105.000 3.000
GS6 H141 C14 H142 107.900 3.000
GS6 H141 C14 C13 109.470 3.000
GS6 H142 C14 C13 109.470 3.000
GS6 C14 C13 H132 109.470 3.000
GS6 C14 C13 H131 109.470 3.000
GS6 C14 C13 C12 111.000 3.000
GS6 H132 C13 H131 107.900 3.000
GS6 H132 C13 C12 109.470 3.000
GS6 H131 C13 C12 109.470 3.000
GS6 N2 C15 O3 123.000 3.000
GS6 N2 C15 C12 116.500 3.000
GS6 O3 C15 C12 120.500 3.000
GS6 C15 C12 H12 108.810 3.000
GS6 C15 C12 N1 111.600 3.000
GS6 C15 C12 C13 109.470 3.000
GS6 H12 C12 N1 108.550 3.000
GS6 H12 C12 C13 108.340 3.000
GS6 N1 C12 C13 110.000 3.000
GS6 C12 N1 H1 118.500 3.000
GS6 C12 N1 S1 120.000 3.000
GS6 H1 N1 S1 120.000 3.000
GS6 N1 S1 O2 109.500 3.000
GS6 N1 S1 O1 109.500 3.000
GS6 N1 S1 C6 109.500 3.000
GS6 O2 S1 O1 109.500 3.000
GS6 O2 S1 C6 109.500 3.000
GS6 O1 S1 C6 109.500 3.000
GS6 S1 C6 S2 108.000 3.000
GS6 S1 C6 C5 108.000 3.000
GS6 S2 C6 C5 108.000 3.000
GS6 C6 S2 C3 92.205 3.000
GS6 S2 C3 C2 120.000 3.000
GS6 S2 C3 C4 120.000 3.000
GS6 C2 C3 C4 120.000 3.000
GS6 C3 C2 H2 120.000 3.000
GS6 C3 C2 C1 120.000 3.000
GS6 H2 C2 C1 120.000 3.000
GS6 C6 C5 H5 126.000 3.000
GS6 C6 C5 C4 108.000 3.000
GS6 H5 C5 C4 108.000 3.000
GS6 C5 C4 C9 126.000 3.000
GS6 C5 C4 C3 120.000 3.000
GS6 C9 C4 C3 120.000 3.000
GS6 C4 C9 H9 120.000 3.000
GS6 C4 C9 C10 120.000 3.000
GS6 H9 C9 C10 120.000 3.000
GS6 C9 C10 H10 120.000 3.000
GS6 C9 C10 C1 120.000 3.000
GS6 H10 C10 C1 120.000 3.000
GS6 C10 C1 CL 120.000 3.000
GS6 C10 C1 C2 120.000 3.000
GS6 CL C1 C2 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
GS6 CONST_1 O4 C18 N3 C23 180.000 0.000 0
GS6 var_1 C18 N3 C19 C20 150.000 20.000 1
GS6 var_2 C18 N3 C23 C22 -150.000 20.000 1
GS6 var_3 N3 C23 C22 O5 -60.000 20.000 3
GS6 var_4 C23 C22 O5 C20 60.000 20.000 1
GS6 var_5 C22 O5 C20 C19 -60.000 20.000 1
GS6 var_6 O5 C20 C19 N3 60.000 20.000 3
GS6 var_7 O4 C18 C16 N2 -94.265 20.000 3
GS6 var_8 C18 C16 C17 H171 -0.476 20.000 3
GS6 var_9 C18 C16 N2 C15 -115.600 20.000 3
GS6 var_10 C16 N2 C14 C13 180.000 20.000 1
GS6 var_11 N2 C14 C13 C12 30.000 20.000 3
GS6 CONST_2 C16 N2 C15 C12 180.000 0.000 0
GS6 var_12 N2 C15 C12 N1 -90.000 20.000 3
GS6 var_13 C15 C12 C13 C14 -30.000 20.000 3
GS6 var_14 C15 C12 N1 S1 -121.416 20.000 3
GS6 var_15 C12 N1 S1 C6 60.003 20.000 1
GS6 var_16 N1 S1 C6 C5 -109.978 20.000 1
GS6 CONST_3 S1 C6 S2 C3 180.000 0.000 0
GS6 CONST_4 C6 S2 C3 C2 180.000 0.000 0
GS6 CONST_5 S2 C3 C4 C5 0.000 0.000 0
GS6 CONST_6 S2 C3 C2 C1 180.000 0.000 0
GS6 CONST_7 S1 C6 C5 C4 180.000 0.000 0
GS6 CONST_8 C6 C5 C4 C9 180.000 0.000 0
GS6 CONST_9 C5 C4 C9 C10 180.000 0.000 0
GS6 CONST_10 C4 C9 C10 C1 0.000 0.000 0
GS6 CONST_11 C9 C10 C1 CL 180.000 0.000 0
GS6 CONST_12 C10 C1 C2 C3 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
GS6 chir_01 S1 C6 O2 O1 negativ
GS6 chir_02 C12 N1 C13 C15 negativ
GS6 chir_03 C16 N2 C17 C18 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
GS6 plan-1 C1 0.020
GS6 plan-1 CL 0.020
GS6 plan-1 C2 0.020
GS6 plan-1 C10 0.020
GS6 plan-1 C9 0.020
GS6 plan-1 C3 0.020
GS6 plan-1 H2 0.020
GS6 plan-1 C4 0.020
GS6 plan-1 S2 0.020
GS6 plan-1 C5 0.020
GS6 plan-1 C6 0.020
GS6 plan-1 H5 0.020
GS6 plan-1 H9 0.020
GS6 plan-1 H10 0.020
GS6 plan-1 S1 0.020
GS6 plan-2 N1 0.020
GS6 plan-2 S1 0.020
GS6 plan-2 C12 0.020
GS6 plan-2 H1 0.020
GS6 plan-3 C15 0.020
GS6 plan-3 C12 0.020
GS6 plan-3 O3 0.020
GS6 plan-3 N2 0.020
GS6 plan-4 N2 0.020
GS6 plan-4 C14 0.020
GS6 plan-4 C15 0.020
GS6 plan-4 C16 0.020
GS6 plan-5 C18 0.020
GS6 plan-5 C16 0.020
GS6 plan-5 O4 0.020
GS6 plan-5 N3 0.020
GS6 plan-6 N3 0.020
GS6 plan-6 C18 0.020
GS6 plan-6 C19 0.020
GS6 plan-6 C23 0.020
# ------------------------------------------------------
|
