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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
STX STX '1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL' non-polymer 29 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STX
#
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
STX O O O 0.000 0.000 0.000 0.000
STX C C C 0.000 -0.740 -0.961 0.008
STX CA C CH2 0.000 -0.166 -2.355 0.020
STX HA1 H H 0.000 -0.504 -2.895 -0.867
STX HA2 H H 0.000 -0.505 -2.880 0.915
STX N N NH1 0.000 1.301 -2.280 0.021
STX HN H H 0.000 1.862 -1.440 0.014
STX CD C CH3 0.000 1.794 -3.664 0.032
STX HD3 H H 0.000 1.443 -4.161 0.900
STX HD2 H H 0.000 1.445 -4.175 -0.829
STX HD1 H H 0.000 2.855 -3.665 0.034
STX C5 C CR5 0.000 -2.194 -0.766 0.005
STX O1 O O2 0.000 -2.842 0.417 -0.006
STX C2 C CR5 0.000 -4.151 0.132 -0.004
STX N3 N NRD5 0.000 -4.275 -1.172 0.007
STX N4 N NRD5 0.000 -3.107 -1.713 0.007
STX C6 C CT 0.000 -5.279 1.132 -0.012
STX C9 C CH3 0.000 -6.138 0.921 -1.260
STX H93 H H 0.000 -6.931 1.624 -1.267
STX H92 H H 0.000 -5.543 1.054 -2.127
STX H91 H H 0.000 -6.537 -0.060 -1.255
STX C8 C CH3 0.000 -4.703 2.549 -0.023
STX H83 H H 0.000 -5.495 3.253 -0.029
STX H82 H H 0.000 -4.107 2.697 0.840
STX H81 H H 0.000 -4.107 2.683 -0.889
STX C7 C CH3 0.000 -6.139 0.940 1.238
STX H73 H H 0.000 -6.932 1.643 1.232
STX H72 H H 0.000 -6.538 -0.041 1.246
STX H71 H H 0.000 -5.545 1.086 2.102
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
STX O n/a C START
STX C O C5 .
STX CA C N .
STX HA1 CA . .
STX HA2 CA . .
STX N CA CD .
STX HN N . .
STX CD N HD1 .
STX HD3 CD . .
STX HD2 CD . .
STX HD1 CD . .
STX C5 C O1 .
STX O1 C5 C2 .
STX C2 O1 C6 .
STX N3 C2 N4 .
STX N4 N3 . .
STX C6 C2 C7 .
STX C9 C6 H91 .
STX H93 C9 . .
STX H92 C9 . .
STX H91 C9 . .
STX C8 C6 H81 .
STX H83 C8 . .
STX H82 C8 . .
STX H81 C8 . .
STX C7 C6 H71 .
STX H73 C7 . .
STX H72 C7 . .
STX H71 C7 . END
STX C5 N4 . 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
STX N CA single 1.450 0.020
STX CD N single 1.450 0.020
STX HN N single 1.010 0.020
STX CA C single 1.510 0.020
STX HA1 CA single 1.092 0.020
STX HA2 CA single 1.092 0.020
STX C O double 1.220 0.020
STX C5 C single 1.490 0.020
STX HD1 CD single 1.059 0.020
STX HD2 CD single 1.059 0.020
STX HD3 CD single 1.059 0.020
STX C5 N4 double 1.350 0.020
STX O1 C5 single 1.370 0.020
STX N4 N3 single 1.404 0.020
STX N3 C2 double 1.350 0.020
STX C2 O1 single 1.370 0.020
STX C6 C2 single 1.500 0.020
STX C7 C6 single 1.524 0.020
STX C8 C6 single 1.524 0.020
STX C9 C6 single 1.524 0.020
STX H71 C7 single 1.059 0.020
STX H72 C7 single 1.059 0.020
STX H73 C7 single 1.059 0.020
STX H81 C8 single 1.059 0.020
STX H82 C8 single 1.059 0.020
STX H83 C8 single 1.059 0.020
STX H91 C9 single 1.059 0.020
STX H92 C9 single 1.059 0.020
STX H93 C9 single 1.059 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
STX O C CA 120.500 3.000
STX O C C5 120.500 3.000
STX CA C C5 116.500 3.000
STX C CA HA1 109.470 3.000
STX C CA HA2 109.470 3.000
STX C CA N 111.600 3.000
STX HA1 CA HA2 107.900 3.000
STX HA1 CA N 109.470 3.000
STX HA2 CA N 109.470 3.000
STX CA N HN 118.500 3.000
STX CA N CD 120.000 3.000
STX HN N CD 118.500 3.000
STX N CD HD3 109.470 3.000
STX N CD HD2 109.470 3.000
STX N CD HD1 109.470 3.000
STX HD3 CD HD2 109.470 3.000
STX HD3 CD HD1 109.470 3.000
STX HD2 CD HD1 109.470 3.000
STX C C5 O1 108.000 3.000
STX C C5 N4 126.000 3.000
STX O1 C5 N4 108.000 3.000
STX C5 O1 C2 108.000 3.000
STX O1 C2 N3 108.000 3.000
STX O1 C2 C6 108.000 3.000
STX N3 C2 C6 108.000 3.000
STX C2 N3 N4 108.000 3.000
STX N3 N4 C5 108.000 3.000
STX C2 C6 C9 109.470 3.000
STX C2 C6 C8 109.470 3.000
STX C2 C6 C7 109.470 3.000
STX C9 C6 C8 111.000 3.000
STX C9 C6 C7 111.000 3.000
STX C8 C6 C7 111.000 3.000
STX C6 C9 H93 109.470 3.000
STX C6 C9 H92 109.470 3.000
STX C6 C9 H91 109.470 3.000
STX H93 C9 H92 109.470 3.000
STX H93 C9 H91 109.470 3.000
STX H92 C9 H91 109.470 3.000
STX C6 C8 H83 109.470 3.000
STX C6 C8 H82 109.470 3.000
STX C6 C8 H81 109.470 3.000
STX H83 C8 H82 109.470 3.000
STX H83 C8 H81 109.470 3.000
STX H82 C8 H81 109.470 3.000
STX C6 C7 H73 109.470 3.000
STX C6 C7 H72 109.470 3.000
STX C6 C7 H71 109.470 3.000
STX H73 C7 H72 109.470 3.000
STX H73 C7 H71 109.470 3.000
STX H72 C7 H71 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
STX var_1 O C CA N 0.019 20.000 3
STX var_2 C CA N CD -179.985 20.000 3
STX var_3 CA N CD HD1 -179.961 20.000 1
STX var_4 O C C5 O1 0.026 20.000 1
STX CONST_1 C C5 N4 N3 180.000 0.000 0
STX CONST_2 C C5 O1 C2 180.000 0.000 0
STX CONST_3 C5 O1 C2 C6 180.000 0.000 0
STX CONST_4 O1 C2 N3 N4 0.000 0.000 0
STX CONST_5 C2 N3 N4 C5 0.000 0.000 0
STX var_5 O1 C2 C6 C7 -120.026 20.000 1
STX var_6 C2 C6 C9 H91 59.994 20.000 1
STX var_7 C2 C6 C8 H81 59.996 20.000 1
STX var_8 C2 C6 C7 H71 59.999 20.000 1
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
STX chir_01 C6 C2 C7 C8 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
STX plan-1 N 0.020
STX plan-1 CA 0.020
STX plan-1 CD 0.020
STX plan-1 HN 0.020
STX plan-2 C 0.020
STX plan-2 CA 0.020
STX plan-2 O 0.020
STX plan-2 C5 0.020
STX plan-3 C5 0.020
STX plan-3 C 0.020
STX plan-3 N4 0.020
STX plan-3 O1 0.020
STX plan-3 N3 0.020
STX plan-3 C2 0.020
STX plan-3 C6 0.020
# ------------------------------------------------------
|
