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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
ACS ACS '1-[(1S)-CARBOXY-2-(METHYLSULFINYL)ET' non-polymer 44 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACS
#
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
ACS O36 O OC -0.500 0.000 0.000 0.000
ACS C23 C C 0.000 -1.094 0.330 0.509
ACS O35 O OC -0.500 -1.786 1.227 -0.021
ACS C22 C CH1 0.000 -1.579 -0.353 1.761
ACS H22 H H 0.000 -1.199 -1.384 1.786
ACS C24 C CH2 0.000 -1.070 0.406 2.986
ACS H242 H H 0.000 -1.446 1.431 2.960
ACS H241 H H 0.000 0.022 0.420 2.977
ACS S25 S S3 0.000 -1.654 -0.416 4.494
ACS C29 C CH3 0.000 -0.923 0.669 5.749
ACS H291 H H 0.000 0.139 0.688 5.657
ACS H292 H H 0.000 -1.286 1.666 5.641
ACS H293 H H 0.000 -1.169 0.328 6.730
ACS O28 O O 0.000 -3.071 -0.332 4.561
ACS N21 N N 0.000 -3.044 -0.373 1.770
ACS C19 C C 0.000 -4.002 0.570 1.757
ACS O20 O O 0.000 -3.945 1.782 1.728
ACS C42 C CH1 0.000 -4.058 -1.427 1.804
ACS H42 H H 0.000 -4.037 -2.008 2.737
ACS S44 S SH1 0.000 -4.046 -2.474 0.324
ACS H44 H H 0.000 -3.064 -3.370 0.414
ACS C18 C CH1 0.000 -5.170 -0.378 1.784
ACS H18 H H 0.000 -5.759 -0.334 2.711
ACS N16 N NH1 0.000 -5.982 -0.382 0.565
ACS H16 H H 0.000 -5.573 -0.668 -0.313
ACS C13 C C 0.000 -7.274 -0.003 0.615
ACS O17 O O 0.000 -7.766 0.338 1.670
ACS C10 C CH2 0.000 -8.109 -0.006 -0.639
ACS H102 H H 0.000 -8.144 -1.018 -1.049
ACS H101 H H 0.000 -7.665 0.668 -1.373
ACS C7 C CH2 0.000 -9.529 0.460 -0.309
ACS H72 H H 0.000 -9.492 1.471 0.103
ACS H71 H H 0.000 -9.971 -0.215 0.427
ACS C6 C CH2 0.000 -10.377 0.457 -1.581
ACS H62 H H 0.000 -10.412 -0.555 -1.991
ACS H61 H H 0.000 -9.931 1.131 -2.316
ACS C2 C CH1 0.000 -11.795 0.924 -1.252
ACS H2 H H 0.000 -11.758 1.942 -0.839
ACS N1 N NH2 0.000 -12.392 0.017 -0.263
ACS H11 H H 0.000 -13.288 -0.420 -0.446
ACS H12 H H 0.000 -11.911 -0.179 0.607
ACS C3 C C 0.000 -12.631 0.921 -2.505
ACS O4 O OC -0.500 -12.685 1.944 -3.223
ACS O5 O OC -0.500 -13.269 -0.105 -2.828
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
ACS O36 n/a C23 START
ACS C23 O36 C22 .
ACS O35 C23 . .
ACS C22 C23 N21 .
ACS H22 C22 . .
ACS C24 C22 S25 .
ACS H242 C24 . .
ACS H241 C24 . .
ACS S25 C24 O28 .
ACS C29 S25 H293 .
ACS H291 C29 . .
ACS H292 C29 . .
ACS H293 C29 . .
ACS O28 S25 . .
ACS N21 C22 C42 .
ACS C19 N21 O20 .
ACS O20 C19 . .
ACS C42 N21 C18 .
ACS H42 C42 . .
ACS S44 C42 H44 .
ACS H44 S44 . .
ACS C18 C42 N16 .
ACS H18 C18 . .
ACS N16 C18 C13 .
ACS H16 N16 . .
ACS C13 N16 C10 .
ACS O17 C13 . .
ACS C10 C13 C7 .
ACS H102 C10 . .
ACS H101 C10 . .
ACS C7 C10 C6 .
ACS H72 C7 . .
ACS H71 C7 . .
ACS C6 C7 C2 .
ACS H62 C6 . .
ACS H61 C6 . .
ACS C2 C6 C3 .
ACS H2 C2 . .
ACS N1 C2 H12 .
ACS H11 N1 . .
ACS H12 N1 . .
ACS C3 C2 O5 .
ACS O4 C3 . .
ACS O5 C3 . END
ACS C18 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
ACS N1 C2 single 1.450 0.020
ACS H12 N1 single 1.010 0.020
ACS H11 N1 single 1.010 0.020
ACS C3 C2 single 1.500 0.020
ACS C2 C6 single 1.524 0.020
ACS H2 C2 single 1.099 0.020
ACS O4 C3 deloc 1.250 0.020
ACS O5 C3 deloc 1.250 0.020
ACS C6 C7 single 1.524 0.020
ACS H62 C6 single 1.092 0.020
ACS H61 C6 single 1.092 0.020
ACS C7 C10 single 1.524 0.020
ACS H72 C7 single 1.092 0.020
ACS H71 C7 single 1.092 0.020
ACS C10 C13 single 1.510 0.020
ACS H102 C10 single 1.092 0.020
ACS H101 C10 single 1.092 0.020
ACS C13 N16 single 1.330 0.020
ACS O17 C13 double 1.220 0.020
ACS N16 C18 single 1.450 0.020
ACS H16 N16 single 1.010 0.020
ACS C18 C19 single 1.500 0.020
ACS C18 C42 single 1.524 0.020
ACS H18 C18 single 1.099 0.020
ACS O20 C19 double 1.220 0.020
ACS C19 N21 single 1.330 0.020
ACS N21 C22 single 1.455 0.020
ACS C42 N21 single 1.455 0.020
ACS C22 C23 single 1.500 0.020
ACS C24 C22 single 1.524 0.020
ACS H22 C22 single 1.099 0.020
ACS O35 C23 deloc 1.250 0.020
ACS C23 O36 deloc 1.250 0.020
ACS S25 C24 single 1.707 0.020
ACS H242 C24 single 1.092 0.020
ACS H241 C24 single 1.092 0.020
ACS O28 S25 double 1.480 0.020
ACS C29 S25 single 1.707 0.020
ACS H293 C29 single 1.059 0.020
ACS H292 C29 single 1.059 0.020
ACS H291 C29 single 1.059 0.020
ACS S44 C42 single 1.790 0.020
ACS H42 C42 single 1.099 0.020
ACS H44 S44 single 1.330 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
ACS O36 C23 O35 123.000 3.000
ACS O36 C23 C22 118.500 3.000
ACS O35 C23 C22 118.500 3.000
ACS C23 C22 H22 108.810 3.000
ACS C23 C22 C24 109.470 3.000
ACS C23 C22 N21 111.600 3.000
ACS H22 C22 C24 108.340 3.000
ACS H22 C22 N21 109.470 3.000
ACS C24 C22 N21 105.000 3.000
ACS C22 C24 H242 109.470 3.000
ACS C22 C24 H241 109.470 3.000
ACS C22 C24 S25 109.500 3.000
ACS H242 C24 H241 107.900 3.000
ACS H242 C24 S25 109.500 3.000
ACS H241 C24 S25 109.500 3.000
ACS C24 S25 C29 100.035 3.000
ACS C24 S25 O28 109.467 3.000
ACS C29 S25 O28 109.488 3.000
ACS S25 C29 H291 109.500 3.000
ACS S25 C29 H292 109.500 3.000
ACS S25 C29 H293 109.500 3.000
ACS H291 C29 H292 109.470 3.000
ACS H291 C29 H293 109.470 3.000
ACS H292 C29 H293 109.470 3.000
ACS C22 N21 C19 121.000 3.000
ACS C22 N21 C42 120.000 3.000
ACS C19 N21 C42 121.000 3.000
ACS N21 C19 O20 123.000 3.000
ACS N21 C19 C18 116.500 3.000
ACS O20 C19 C18 120.500 3.000
ACS N21 C42 H42 109.470 3.000
ACS N21 C42 S44 109.500 3.000
ACS N21 C42 C18 105.000 3.000
ACS H42 C42 S44 109.500 3.000
ACS H42 C42 C18 108.340 3.000
ACS S44 C42 C18 109.500 3.000
ACS C42 S44 H44 109.500 3.000
ACS C42 C18 H18 108.340 3.000
ACS C42 C18 N16 110.000 3.000
ACS C42 C18 C19 109.470 3.000
ACS H18 C18 N16 108.550 3.000
ACS H18 C18 C19 108.810 3.000
ACS N16 C18 C19 111.600 3.000
ACS C18 N16 H16 118.500 3.000
ACS C18 N16 C13 121.500 3.000
ACS H16 N16 C13 120.000 3.000
ACS N16 C13 O17 123.000 3.000
ACS N16 C13 C10 116.500 3.000
ACS O17 C13 C10 120.500 3.000
ACS C13 C10 H102 109.470 3.000
ACS C13 C10 H101 109.470 3.000
ACS C13 C10 C7 109.470 3.000
ACS H102 C10 H101 107.900 3.000
ACS H102 C10 C7 109.470 3.000
ACS H101 C10 C7 109.470 3.000
ACS C10 C7 H72 109.470 3.000
ACS C10 C7 H71 109.470 3.000
ACS C10 C7 C6 111.000 3.000
ACS H72 C7 H71 107.900 3.000
ACS H72 C7 C6 109.470 3.000
ACS H71 C7 C6 109.470 3.000
ACS C7 C6 H62 109.470 3.000
ACS C7 C6 H61 109.470 3.000
ACS C7 C6 C2 111.000 3.000
ACS H62 C6 H61 107.900 3.000
ACS H62 C6 C2 109.470 3.000
ACS H61 C6 C2 109.470 3.000
ACS C6 C2 H2 108.340 3.000
ACS C6 C2 N1 109.470 3.000
ACS C6 C2 C3 109.470 3.000
ACS H2 C2 N1 109.470 3.000
ACS H2 C2 C3 108.810 3.000
ACS N1 C2 C3 109.470 3.000
ACS C2 N1 H11 120.000 3.000
ACS C2 N1 H12 120.000 3.000
ACS H11 N1 H12 120.000 3.000
ACS C2 C3 O4 118.500 3.000
ACS C2 C3 O5 118.500 3.000
ACS O4 C3 O5 123.000 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
ACS var_1 O36 C23 C22 N21 -149.991 20.000 3
ACS var_2 C23 C22 C24 S25 179.983 20.000 3
ACS var_3 C22 C24 S25 O28 -64.989 20.000 1
ACS var_4 C24 S25 C29 H293 -179.945 20.000 1
ACS var_5 C23 C22 N21 C42 119.966 20.000 3
ACS CONST_1 C22 N21 C19 O20 0.000 0.000 0
ACS var_6 C22 N21 C42 C18 179.955 20.000 3
ACS var_7 N21 C42 S44 H44 79.529 20.000 1
ACS var_8 N21 C42 C18 N16 113.469 20.000 3
ACS var_9 C42 C18 C19 N21 0.221 20.000 3
ACS var_10 C42 C18 N16 C13 150.050 20.000 3
ACS CONST_2 C18 N16 C13 C10 180.000 0.000 0
ACS var_11 N16 C13 C10 C7 179.928 20.000 3
ACS var_12 C13 C10 C7 C6 -179.998 20.000 3
ACS var_13 C10 C7 C6 C2 -179.948 20.000 3
ACS var_14 C7 C6 C2 C3 -179.987 20.000 3
ACS var_15 C6 C2 N1 H12 53.750 20.000 1
ACS var_16 C6 C2 C3 O5 89.929 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
ACS chir_01 C2 N1 C3 C6 positiv
ACS chir_02 C18 N16 C19 C42 positiv
ACS chir_03 C22 N21 C23 C24 negativ
ACS chir_04 S25 C24 O28 C29 positiv
ACS chir_05 C42 C18 N21 S44 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
ACS plan-1 N1 0.020
ACS plan-1 C2 0.020
ACS plan-1 H12 0.020
ACS plan-1 H11 0.020
ACS plan-2 C3 0.020
ACS plan-2 C2 0.020
ACS plan-2 O4 0.020
ACS plan-2 O5 0.020
ACS plan-3 C13 0.020
ACS plan-3 C10 0.020
ACS plan-3 N16 0.020
ACS plan-3 O17 0.020
ACS plan-3 H16 0.020
ACS plan-4 N16 0.020
ACS plan-4 C13 0.020
ACS plan-4 C18 0.020
ACS plan-4 H16 0.020
ACS plan-5 C19 0.020
ACS plan-5 C18 0.020
ACS plan-5 O20 0.020
ACS plan-5 N21 0.020
ACS plan-6 N21 0.020
ACS plan-6 C19 0.020
ACS plan-6 C22 0.020
ACS plan-6 C42 0.020
ACS plan-7 C23 0.020
ACS plan-7 C22 0.020
ACS plan-7 O35 0.020
ACS plan-7 O36 0.020
# ------------------------------------------------------
|
