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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
CXS CXS '3-CYCLOHEXYL-1-PROPYLSULFONIC ACID ' non-polymer 33 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXS
#
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
CXS O2 O OS 0.000 0.000 0.000 0.000
CXS S S ST 0.000 -0.818 -0.990 0.606
CXS O1 O OS 0.000 -1.088 -0.994 2.001
CXS O3 O OH1 0.000 -0.006 -2.262 0.417
CXS HO3 H H 0.000 0.840 -2.324 0.846
CXS C1 C CH2 0.000 -2.316 -1.305 -0.366
CXS H11 H H 0.000 -2.823 -2.189 0.025
CXS H12 H H 0.000 -2.043 -1.476 -1.409
CXS C2 C CH2 0.000 -3.249 -0.097 -0.273
CXS H21 H H 0.000 -2.740 0.787 -0.664
CXS H22 H H 0.000 -3.520 0.073 0.771
CXS C3 C CH2 0.000 -4.512 -0.362 -1.093
CXS H31 H H 0.000 -5.019 -1.247 -0.701
CXS H32 H H 0.000 -4.238 -0.534 -2.136
CXS N N NH1 0.000 -5.408 0.797 -1.004
CXS HN H H 0.000 -5.241 1.649 -0.489
CXS C4 C CH1 0.000 -6.594 0.479 -1.809
CXS H4 H H 0.000 -6.763 -0.607 -1.797
CXS C9 C CH2 0.000 -6.375 0.944 -3.248
CXS H91 H H 0.000 -5.503 0.435 -3.665
CXS H92 H H 0.000 -6.206 2.022 -3.259
CXS C8 C CH2 0.000 -7.610 0.612 -4.087
CXS H81 H H 0.000 -7.777 -0.468 -4.077
CXS H82 H H 0.000 -7.452 0.945 -5.115
CXS C7 C CH2 0.000 -8.831 1.324 -3.501
CXS H71 H H 0.000 -9.713 1.086 -4.100
CXS H72 H H 0.000 -8.663 2.403 -3.514
CXS C6 C CH2 0.000 -9.051 0.858 -2.062
CXS H61 H H 0.000 -9.221 -0.221 -2.051
CXS H62 H H 0.000 -9.923 1.366 -1.645
CXS C5 C CH2 0.000 -7.816 1.190 -1.223
CXS H52 H H 0.000 -7.975 0.857 -0.195
CXS H51 H H 0.000 -7.650 2.269 -1.232
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
CXS O2 n/a S START
CXS S O2 C1 .
CXS O1 S . .
CXS O3 S HO3 .
CXS HO3 O3 . .
CXS C1 S C2 .
CXS H11 C1 . .
CXS H12 C1 . .
CXS C2 C1 C3 .
CXS H21 C2 . .
CXS H22 C2 . .
CXS C3 C2 N .
CXS H31 C3 . .
CXS H32 C3 . .
CXS N C3 C4 .
CXS HN N . .
CXS C4 N C9 .
CXS H4 C4 . .
CXS C9 C4 C8 .
CXS H91 C9 . .
CXS H92 C9 . .
CXS C8 C9 C7 .
CXS H81 C8 . .
CXS H82 C8 . .
CXS C7 C8 C6 .
CXS H71 C7 . .
CXS H72 C7 . .
CXS C6 C7 C5 .
CXS H61 C6 . .
CXS H62 C6 . .
CXS C5 C6 H51 .
CXS H52 C5 . .
CXS H51 C5 . END
CXS C4 C5 . 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
CXS O1 S double 1.436 0.020
CXS S O2 double 1.436 0.020
CXS O3 S single 1.635 0.020
CXS C1 S single 1.662 0.020
CXS HO3 O3 single 0.967 0.020
CXS C2 C1 single 1.524 0.020
CXS H11 C1 single 1.092 0.020
CXS H12 C1 single 1.092 0.020
CXS C3 C2 single 1.524 0.020
CXS H21 C2 single 1.092 0.020
CXS H22 C2 single 1.092 0.020
CXS N C3 single 1.450 0.020
CXS H31 C3 single 1.092 0.020
CXS H32 C3 single 1.092 0.020
CXS C4 N single 1.450 0.020
CXS HN N single 1.010 0.020
CXS C4 C5 single 1.524 0.020
CXS C9 C4 single 1.524 0.020
CXS H4 C4 single 1.099 0.020
CXS C5 C6 single 1.524 0.020
CXS H51 C5 single 1.092 0.020
CXS H52 C5 single 1.092 0.020
CXS C6 C7 single 1.524 0.020
CXS H61 C6 single 1.092 0.020
CXS H62 C6 single 1.092 0.020
CXS C7 C8 single 1.524 0.020
CXS H71 C7 single 1.092 0.020
CXS H72 C7 single 1.092 0.020
CXS C8 C9 single 1.524 0.020
CXS H81 C8 single 1.092 0.020
CXS H82 C8 single 1.092 0.020
CXS H91 C9 single 1.092 0.020
CXS H92 C9 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
CXS O2 S O1 109.500 3.000
CXS O2 S O3 109.500 3.000
CXS O2 S C1 109.500 3.000
CXS O1 S O3 109.500 3.000
CXS O1 S C1 109.500 3.000
CXS O3 S C1 109.500 3.000
CXS S O3 HO3 120.000 3.000
CXS S C1 H11 109.500 3.000
CXS S C1 H12 109.500 3.000
CXS S C1 C2 109.500 3.000
CXS H11 C1 H12 107.900 3.000
CXS H11 C1 C2 109.470 3.000
CXS H12 C1 C2 109.470 3.000
CXS C1 C2 H21 109.470 3.000
CXS C1 C2 H22 109.470 3.000
CXS C1 C2 C3 111.000 3.000
CXS H21 C2 H22 107.900 3.000
CXS H21 C2 C3 109.470 3.000
CXS H22 C2 C3 109.470 3.000
CXS C2 C3 H31 109.470 3.000
CXS C2 C3 H32 109.470 3.000
CXS C2 C3 N 112.000 3.000
CXS H31 C3 H32 107.900 3.000
CXS H31 C3 N 109.470 3.000
CXS H32 C3 N 109.470 3.000
CXS C3 N HN 118.500 3.000
CXS C3 N C4 120.000 3.000
CXS HN N C4 118.500 3.000
CXS N C4 H4 108.550 3.000
CXS N C4 C9 110.000 3.000
CXS N C4 C5 110.000 3.000
CXS H4 C4 C9 108.340 3.000
CXS H4 C4 C5 108.340 3.000
CXS C9 C4 C5 109.470 3.000
CXS C4 C9 H91 109.470 3.000
CXS C4 C9 H92 109.470 3.000
CXS C4 C9 C8 111.000 3.000
CXS H91 C9 H92 107.900 3.000
CXS H91 C9 C8 109.470 3.000
CXS H92 C9 C8 109.470 3.000
CXS C9 C8 H81 109.470 3.000
CXS C9 C8 H82 109.470 3.000
CXS C9 C8 C7 111.000 3.000
CXS H81 C8 H82 107.900 3.000
CXS H81 C8 C7 109.470 3.000
CXS H82 C8 C7 109.470 3.000
CXS C8 C7 H71 109.470 3.000
CXS C8 C7 H72 109.470 3.000
CXS C8 C7 C6 111.000 3.000
CXS H71 C7 H72 107.900 3.000
CXS H71 C7 C6 109.470 3.000
CXS H72 C7 C6 109.470 3.000
CXS C7 C6 H61 109.470 3.000
CXS C7 C6 H62 109.470 3.000
CXS C7 C6 C5 111.000 3.000
CXS H61 C6 H62 107.900 3.000
CXS H61 C6 C5 109.470 3.000
CXS H62 C6 C5 109.470 3.000
CXS C6 C5 H52 109.470 3.000
CXS C6 C5 H51 109.470 3.000
CXS C6 C5 C4 111.000 3.000
CXS H52 C5 H51 107.900 3.000
CXS H52 C5 C4 109.470 3.000
CXS H51 C5 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
CXS var_1 O2 S O3 HO3 63.762 20.000 1
CXS var_2 O2 S C1 C2 -70.241 20.000 1
CXS var_3 S C1 C2 C3 179.999 20.000 3
CXS var_4 C1 C2 C3 N -179.992 20.000 3
CXS var_5 C2 C3 N C4 179.974 20.000 3
CXS var_6 C3 N C4 C9 -89.959 20.000 3
CXS var_7 N C4 C5 C6 180.000 20.000 3
CXS var_8 N C4 C9 C8 180.000 20.000 3
CXS var_9 C4 C9 C8 C7 60.000 20.000 3
CXS var_10 C9 C8 C7 C6 -60.000 20.000 3
CXS var_11 C8 C7 C6 C5 60.000 20.000 3
CXS var_12 C7 C6 C5 C4 -60.000 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
CXS chir_01 S O1 O2 O3 negativ
CXS chir_02 C4 N C5 C9 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
CXS plan-1 N 0.020
CXS plan-1 C3 0.000
CXS plan-1 C4 0.000
CXS plan-1 HN 0.000
# ------------------------------------------------------
|
