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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
ATX ATX '(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-O' non-polymer 29 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATX
#
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
ATX O O O 0.000 0.000 0.000 0.000
ATX C C C 0.000 -0.727 -0.943 -0.234
ATX CA C CH1 0.000 -0.132 -2.292 -0.546
ATX HA H H 0.000 -0.652 -2.730 -1.410
ATX CB C CH3 0.000 -0.293 -3.213 0.665
ATX HB3 H H 0.000 -1.322 -3.325 0.892
ATX HB2 H H 0.000 0.125 -4.162 0.447
ATX HB1 H H 0.000 0.207 -2.792 1.499
ATX N N NH2 0.000 1.295 -2.138 -0.860
ATX HN2 H H 0.000 1.637 -2.332 -1.794
ATX HN1 H H 0.000 1.946 -1.836 -0.145
ATX C5 C CR5 0.000 -2.183 -0.771 -0.212
ATX O1 O O2 0.000 -2.849 0.374 0.051
ATX C2 C CR5 0.000 -4.153 0.082 -0.035
ATX N3 N NRD5 0.000 -4.258 -1.188 -0.338
ATX N4 N NRD5 0.000 -3.083 -1.700 -0.450
ATX C6 C CT 0.000 -5.295 1.042 0.178
ATX C9 C CH3 0.000 -6.136 1.127 -1.096
ATX H93 H H 0.000 -6.938 1.801 -0.947
ATX H92 H H 0.000 -5.532 1.469 -1.897
ATX H91 H H 0.000 -6.520 0.168 -1.331
ATX C8 C CH3 0.000 -4.740 2.428 0.516
ATX H83 H H 0.000 -5.543 3.104 0.666
ATX H82 H H 0.000 -4.158 2.371 1.399
ATX H81 H H 0.000 -4.135 2.772 -0.283
ATX C7 C CH3 0.000 -6.167 0.548 1.334
ATX H73 H H 0.000 -6.971 1.222 1.485
ATX H72 H H 0.000 -6.552 -0.412 1.102
ATX H71 H H 0.000 -5.586 0.489 2.217
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
ATX O n/a C START
ATX C O C5 .
ATX CA C N .
ATX HA CA . .
ATX CB CA HB1 .
ATX HB3 CB . .
ATX HB2 CB . .
ATX HB1 CB . .
ATX N CA HN1 .
ATX HN2 N . .
ATX HN1 N . .
ATX C5 C O1 .
ATX O1 C5 C2 .
ATX C2 O1 C6 .
ATX N3 C2 N4 .
ATX N4 N3 . .
ATX C6 C2 C7 .
ATX C9 C6 H91 .
ATX H93 C9 . .
ATX H92 C9 . .
ATX H91 C9 . .
ATX C8 C6 H81 .
ATX H83 C8 . .
ATX H82 C8 . .
ATX H81 C8 . .
ATX C7 C6 H71 .
ATX H73 C7 . .
ATX H72 C7 . .
ATX H71 C7 . END
ATX 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
ATX N CA single 1.450 0.020
ATX HN1 N single 1.010 0.020
ATX HN2 N single 1.010 0.020
ATX CA C single 1.500 0.020
ATX CB CA single 1.524 0.020
ATX HA CA single 1.099 0.020
ATX C O double 1.220 0.020
ATX C5 C single 1.490 0.020
ATX HB1 CB single 1.059 0.020
ATX HB2 CB single 1.059 0.020
ATX HB3 CB single 1.059 0.020
ATX C5 N4 double 1.350 0.020
ATX O1 C5 single 1.370 0.020
ATX N4 N3 single 1.404 0.020
ATX N3 C2 double 1.350 0.020
ATX C2 O1 single 1.370 0.020
ATX C6 C2 single 1.500 0.020
ATX C7 C6 single 1.524 0.020
ATX C8 C6 single 1.524 0.020
ATX C9 C6 single 1.524 0.020
ATX H71 C7 single 1.059 0.020
ATX H72 C7 single 1.059 0.020
ATX H73 C7 single 1.059 0.020
ATX H81 C8 single 1.059 0.020
ATX H82 C8 single 1.059 0.020
ATX H83 C8 single 1.059 0.020
ATX H91 C9 single 1.059 0.020
ATX H92 C9 single 1.059 0.020
ATX 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
ATX O C CA 120.500 3.000
ATX O C C5 120.500 3.000
ATX CA C C5 120.000 3.000
ATX C CA HA 108.810 3.000
ATX C CA CB 109.470 3.000
ATX C CA N 109.470 3.000
ATX HA CA CB 108.340 3.000
ATX HA CA N 109.470 3.000
ATX CB CA N 109.470 3.000
ATX CA CB HB3 109.470 3.000
ATX CA CB HB2 109.470 3.000
ATX CA CB HB1 109.470 3.000
ATX HB3 CB HB2 109.470 3.000
ATX HB3 CB HB1 109.470 3.000
ATX HB2 CB HB1 109.470 3.000
ATX CA N HN2 120.000 3.000
ATX CA N HN1 120.000 3.000
ATX HN2 N HN1 120.000 3.000
ATX C C5 O1 108.000 3.000
ATX C C5 N4 126.000 3.000
ATX O1 C5 N4 108.000 3.000
ATX C5 O1 C2 108.000 3.000
ATX O1 C2 N3 108.000 3.000
ATX O1 C2 C6 108.000 3.000
ATX N3 C2 C6 108.000 3.000
ATX C2 N3 N4 108.000 3.000
ATX N3 N4 C5 108.000 3.000
ATX C2 C6 C9 109.470 3.000
ATX C2 C6 C8 109.470 3.000
ATX C2 C6 C7 109.470 3.000
ATX C9 C6 C8 111.000 3.000
ATX C9 C6 C7 111.000 3.000
ATX C8 C6 C7 111.000 3.000
ATX C6 C9 H93 109.470 3.000
ATX C6 C9 H92 109.470 3.000
ATX C6 C9 H91 109.470 3.000
ATX H93 C9 H92 109.470 3.000
ATX H93 C9 H91 109.470 3.000
ATX H92 C9 H91 109.470 3.000
ATX C6 C8 H83 109.470 3.000
ATX C6 C8 H82 109.470 3.000
ATX C6 C8 H81 109.470 3.000
ATX H83 C8 H82 109.470 3.000
ATX H83 C8 H81 109.470 3.000
ATX H82 C8 H81 109.470 3.000
ATX C6 C7 H73 109.470 3.000
ATX C6 C7 H72 109.470 3.000
ATX C6 C7 H71 109.470 3.000
ATX H73 C7 H72 109.470 3.000
ATX H73 C7 H71 109.470 3.000
ATX 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
ATX var_1 O C CA N -15.063 20.000 3
ATX var_2 C CA CB HB1 -60.023 20.000 3
ATX var_3 C CA N HN1 66.261 20.000 1
ATX var_4 O C C5 O1 0.069 20.000 1
ATX CONST_1 C C5 N4 N3 180.000 0.000 0
ATX CONST_2 C C5 O1 C2 180.000 0.000 0
ATX CONST_3 C5 O1 C2 C6 180.000 0.000 0
ATX CONST_4 O1 C2 N3 N4 0.000 0.000 0
ATX CONST_5 C2 N3 N4 C5 0.000 0.000 0
ATX var_5 O1 C2 C6 C7 -119.988 20.000 1
ATX var_6 C2 C6 C9 H91 60.005 20.000 1
ATX var_7 C2 C6 C8 H81 60.003 20.000 1
ATX var_8 C2 C6 C7 H71 59.975 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
ATX chir_01 CA N C CB positiv
ATX chir_02 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
ATX plan-1 N 0.020
ATX plan-1 CA 0.020
ATX plan-1 HN1 0.020
ATX plan-1 HN2 0.020
ATX plan-2 C 0.020
ATX plan-2 CA 0.020
ATX plan-2 O 0.020
ATX plan-2 C5 0.020
ATX plan-3 C5 0.020
ATX plan-3 C 0.020
ATX plan-3 N4 0.020
ATX plan-3 O1 0.020
ATX plan-3 N3 0.020
ATX plan-3 C2 0.020
ATX plan-3 C6 0.020
# ------------------------------------------------------
|
