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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
SSC SSC '(2S,5S)-5-CARBOXYMETHYLPROLINE ' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SSC
#
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
SSC O4S O OC -0.500 0.000 0.000 0.000
SSC C6S C C 0.000 -0.393 -0.371 1.128
SSC O3S O OC -0.500 0.424 -0.837 1.953
SSC C5S C CH2 0.000 -1.850 -0.258 1.493
SSC H5S1 H H 0.000 -1.956 0.390 2.366
SSC H5S2 H H 0.000 -2.244 -1.249 1.727
SSC C4S C CH1 0.000 -2.626 0.337 0.317
SSC H4S H H 0.000 -2.232 1.331 0.063
SSC NS N NH1 0.000 -2.553 -0.560 -0.855
SSC HNS H H 0.000 -1.748 -1.104 -1.132
SSC C3S C CH2 0.000 -4.135 0.427 0.656
SSC H3S1 H H 0.000 -4.404 1.349 1.175
SSC H3S2 H H 0.000 -4.500 -0.430 1.226
SSC CSS C CH2 0.000 -4.774 0.422 -0.757
SSC HSS1 H H 0.000 -4.771 1.410 -1.222
SSC HSS2 H H 0.000 -5.791 0.025 -0.754
SSC C1S C CH1 0.000 -3.853 -0.526 -1.552
SSC H1S H H 0.000 -4.288 -1.535 -1.580
SSC CS C C 0.000 -3.671 -0.007 -2.955
SSC O1S O OC -0.500 -2.731 0.777 -3.215
SSC O2S O OC -0.500 -4.460 -0.360 -3.859
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
SSC O4S n/a C6S START
SSC C6S O4S C5S .
SSC O3S C6S . .
SSC C5S C6S C4S .
SSC H5S1 C5S . .
SSC H5S2 C5S . .
SSC C4S C5S C3S .
SSC H4S C4S . .
SSC NS C4S HNS .
SSC HNS NS . .
SSC C3S C4S CSS .
SSC H3S1 C3S . .
SSC H3S2 C3S . .
SSC CSS C3S C1S .
SSC HSS1 CSS . .
SSC HSS2 CSS . .
SSC C1S CSS CS .
SSC H1S C1S . .
SSC CS C1S O2S .
SSC O1S CS . .
SSC O2S CS . END
SSC NS C1S . 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
SSC NS C1S single 1.450 0.020
SSC NS C4S single 1.450 0.020
SSC HNS NS single 1.010 0.020
SSC CS C1S single 1.500 0.020
SSC C1S CSS single 1.524 0.020
SSC H1S C1S single 1.099 0.020
SSC O1S CS deloc 1.250 0.020
SSC O2S CS deloc 1.250 0.020
SSC CSS C3S single 1.524 0.020
SSC HSS1 CSS single 1.092 0.020
SSC HSS2 CSS single 1.092 0.020
SSC C3S C4S single 1.524 0.020
SSC H3S1 C3S single 1.092 0.020
SSC H3S2 C3S single 1.092 0.020
SSC C4S C5S single 1.524 0.020
SSC H4S C4S single 1.099 0.020
SSC C5S C6S single 1.510 0.020
SSC H5S1 C5S single 1.092 0.020
SSC H5S2 C5S single 1.092 0.020
SSC O3S C6S deloc 1.250 0.020
SSC C6S O4S deloc 1.250 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
SSC O4S C6S O3S 123.000 3.000
SSC O4S C6S C5S 118.500 3.000
SSC O3S C6S C5S 118.500 3.000
SSC C6S C5S H5S1 109.470 3.000
SSC C6S C5S H5S2 109.470 3.000
SSC C6S C5S C4S 109.470 3.000
SSC H5S1 C5S H5S2 107.900 3.000
SSC H5S1 C5S C4S 109.470 3.000
SSC H5S2 C5S C4S 109.470 3.000
SSC C5S C4S H4S 108.340 3.000
SSC C5S C4S NS 110.000 3.000
SSC C5S C4S C3S 109.470 3.000
SSC H4S C4S NS 108.550 3.000
SSC H4S C4S C3S 108.340 3.000
SSC NS C4S C3S 110.000 3.000
SSC C4S NS HNS 118.500 3.000
SSC C4S NS C1S 120.000 3.000
SSC HNS NS C1S 118.500 3.000
SSC C4S C3S H3S1 109.470 3.000
SSC C4S C3S H3S2 109.470 3.000
SSC C4S C3S CSS 111.000 3.000
SSC H3S1 C3S H3S2 107.900 3.000
SSC H3S1 C3S CSS 109.470 3.000
SSC H3S2 C3S CSS 109.470 3.000
SSC C3S CSS HSS1 109.470 3.000
SSC C3S CSS HSS2 109.470 3.000
SSC C3S CSS C1S 111.000 3.000
SSC HSS1 CSS HSS2 107.900 3.000
SSC HSS1 CSS C1S 109.470 3.000
SSC HSS2 CSS C1S 109.470 3.000
SSC CSS C1S H1S 108.340 3.000
SSC CSS C1S CS 109.470 3.000
SSC CSS C1S NS 110.000 3.000
SSC H1S C1S CS 108.810 3.000
SSC H1S C1S NS 108.550 3.000
SSC CS C1S NS 111.600 3.000
SSC C1S CS O1S 118.500 3.000
SSC C1S CS O2S 118.500 3.000
SSC O1S CS O2S 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
SSC var_1 O4S C6S C5S C4S 0.024 20.000 3
SSC var_2 C6S C5S C4S C3S 178.478 20.000 3
SSC var_3 C5S C4S NS C1S 150.000 20.000 3
SSC var_4 C4S NS C1S CSS 0.000 20.000 3
SSC var_5 C5S C4S C3S CSS -150.000 20.000 3
SSC var_6 C4S C3S CSS C1S 30.000 20.000 3
SSC var_7 C3S CSS C1S CS -150.000 20.000 3
SSC var_8 CSS C1S CS O2S -89.938 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
SSC chir_01 C1S NS CS CSS positiv
SSC chir_02 C4S NS C3S C5S 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
SSC plan-1 NS 0.020
SSC plan-1 C1S 0.020
SSC plan-1 C4S 0.020
SSC plan-1 HNS 0.020
SSC plan-2 CS 0.020
SSC plan-2 C1S 0.020
SSC plan-2 O1S 0.020
SSC plan-2 O2S 0.020
SSC plan-3 C6S 0.020
SSC plan-3 C5S 0.020
SSC plan-3 O3S 0.020
SSC plan-3 O4S 0.020
# ------------------------------------------------------
|
