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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
CE2 CE2 '3-(5-TERT-BUTYL-3-OXIDOISOXAZOL-4-YL' non-polymer 31 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CE2
#
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
CE2 O27 O OC -0.500 0.000 0.000 0.000
CE2 C25 C C 0.000 -1.064 0.654 -0.068
CE2 O28 O OC -0.500 -1.061 1.880 0.181
CE2 C11 C CH1 0.000 -2.349 -0.035 -0.452
CE2 H11 H H 0.000 -2.843 0.531 -1.254
CE2 N24 N NT3 1.000 -2.053 -1.394 -0.921
CE2 H243 H H 0.000 -1.430 -1.342 -1.742
CE2 H242 H H 0.000 -1.590 -1.922 -0.166
CE2 H241 H H 0.000 -2.935 -1.862 -1.183
CE2 C6 C CH2 0.000 -3.272 -0.105 0.766
CE2 H61 H H 0.000 -3.408 0.898 1.177
CE2 H62 H H 0.000 -2.824 -0.750 1.525
CE2 C3 C CR5 0.000 -4.608 -0.666 0.352
CE2 C2 C CR5 0.000 -4.983 -2.030 0.233
CE2 O4 O O -1.000 -4.201 -3.114 0.467
CE2 N1 N NRD5 0.000 -6.231 -2.034 -0.154
CE2 O8 O O2 0.000 -6.658 -0.910 -0.280
CE2 C5 C CR5 0.000 -5.729 0.011 0.015
CE2 C7 C CT 0.000 -5.898 1.508 -0.028
CE2 C14 C CH3 0.000 -7.276 1.850 -0.596
CE2 H143 H H 0.000 -8.028 1.428 0.020
CE2 H142 H H 0.000 -7.396 2.902 -0.626
CE2 H141 H H 0.000 -7.363 1.457 -1.576
CE2 C13 C CH3 0.000 -5.775 2.075 1.388
CE2 H133 H H 0.000 -6.458 1.580 2.029
CE2 H132 H H 0.000 -4.788 1.928 1.744
CE2 H131 H H 0.000 -5.993 3.112 1.374
CE2 C12 C CH3 0.000 -4.814 2.119 -0.917
CE2 H123 H H 0.000 -4.824 1.645 -1.864
CE2 H122 H H 0.000 -4.999 3.155 -1.040
CE2 H121 H H 0.000 -3.866 1.982 -0.465
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
CE2 O27 n/a C25 START
CE2 C25 O27 C11 .
CE2 O28 C25 . .
CE2 C11 C25 C6 .
CE2 H11 C11 . .
CE2 N24 C11 H241 .
CE2 H243 N24 . .
CE2 H242 N24 . .
CE2 H241 N24 . .
CE2 C6 C11 C3 .
CE2 H61 C6 . .
CE2 H62 C6 . .
CE2 C3 C6 C2 .
CE2 C2 C3 N1 .
CE2 O4 C2 . .
CE2 N1 C2 O8 .
CE2 O8 N1 C5 .
CE2 C5 O8 C7 .
CE2 C7 C5 C12 .
CE2 C14 C7 H141 .
CE2 H143 C14 . .
CE2 H142 C14 . .
CE2 H141 C14 . .
CE2 C13 C7 H131 .
CE2 H133 C13 . .
CE2 H132 C13 . .
CE2 H131 C13 . .
CE2 C12 C7 H121 .
CE2 H123 C12 . .
CE2 H122 C12 . .
CE2 H121 C12 . END
CE2 C5 C3 . 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
CE2 C12 C7 single 1.524 0.020
CE2 H121 C12 single 1.059 0.020
CE2 H122 C12 single 1.059 0.020
CE2 H123 C12 single 1.059 0.020
CE2 C7 C5 single 1.500 0.020
CE2 C13 C7 single 1.524 0.020
CE2 C14 C7 single 1.524 0.020
CE2 C5 C3 double 1.490 0.020
CE2 C5 O8 single 1.370 0.020
CE2 C2 C3 single 1.490 0.020
CE2 C3 C6 single 1.510 0.020
CE2 O4 C2 single 1.285 0.020
CE2 N1 C2 double 1.350 0.020
CE2 O8 N1 single 1.337 0.020
CE2 C6 C11 single 1.524 0.020
CE2 H61 C6 single 1.092 0.020
CE2 H62 C6 single 1.092 0.020
CE2 C11 C25 single 1.500 0.020
CE2 N24 C11 single 1.488 0.020
CE2 H11 C11 single 1.099 0.020
CE2 O28 C25 deloc 1.250 0.020
CE2 C25 O27 deloc 1.250 0.020
CE2 H241 N24 single 1.033 0.020
CE2 H242 N24 single 1.033 0.020
CE2 H243 N24 single 1.033 0.020
CE2 H131 C13 single 1.059 0.020
CE2 H132 C13 single 1.059 0.020
CE2 H133 C13 single 1.059 0.020
CE2 H141 C14 single 1.059 0.020
CE2 H142 C14 single 1.059 0.020
CE2 H143 C14 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
CE2 O27 C25 O28 123.000 3.000
CE2 O27 C25 C11 118.500 3.000
CE2 O28 C25 C11 118.500 3.000
CE2 C25 C11 H11 108.810 3.000
CE2 C25 C11 N24 111.600 3.000
CE2 C25 C11 C6 109.470 3.000
CE2 H11 C11 N24 108.550 3.000
CE2 H11 C11 C6 108.340 3.000
CE2 N24 C11 C6 110.000 3.000
CE2 C11 N24 H243 109.470 3.000
CE2 C11 N24 H242 109.470 3.000
CE2 C11 N24 H241 109.470 3.000
CE2 H243 N24 H242 109.470 3.000
CE2 H243 N24 H241 109.470 3.000
CE2 H242 N24 H241 109.470 3.000
CE2 C11 C6 H61 109.470 3.000
CE2 C11 C6 H62 109.470 3.000
CE2 C11 C6 C3 109.470 3.000
CE2 H61 C6 H62 107.900 3.000
CE2 H61 C6 C3 109.470 3.000
CE2 H62 C6 C3 109.470 3.000
CE2 C6 C3 C2 126.000 3.000
CE2 C6 C3 C5 126.000 3.000
CE2 C2 C3 C5 108.000 3.000
CE2 C3 C2 O4 108.000 3.000
CE2 C3 C2 N1 108.000 3.000
CE2 O4 C2 N1 108.000 3.000
CE2 C2 N1 O8 108.000 3.000
CE2 N1 O8 C5 120.000 3.000
CE2 O8 C5 C7 108.000 3.000
CE2 O8 C5 C3 108.000 3.000
CE2 C7 C5 C3 126.000 3.000
CE2 C5 C7 C14 109.470 3.000
CE2 C5 C7 C13 109.470 3.000
CE2 C5 C7 C12 109.470 3.000
CE2 C14 C7 C13 111.000 3.000
CE2 C14 C7 C12 111.000 3.000
CE2 C13 C7 C12 111.000 3.000
CE2 C7 C14 H143 109.470 3.000
CE2 C7 C14 H142 109.470 3.000
CE2 C7 C14 H141 109.470 3.000
CE2 H143 C14 H142 109.470 3.000
CE2 H143 C14 H141 109.470 3.000
CE2 H142 C14 H141 109.470 3.000
CE2 C7 C13 H133 109.470 3.000
CE2 C7 C13 H132 109.470 3.000
CE2 C7 C13 H131 109.470 3.000
CE2 H133 C13 H132 109.470 3.000
CE2 H133 C13 H131 109.470 3.000
CE2 H132 C13 H131 109.470 3.000
CE2 C7 C12 H123 109.470 3.000
CE2 C7 C12 H122 109.470 3.000
CE2 C7 C12 H121 109.470 3.000
CE2 H123 C12 H122 109.470 3.000
CE2 H123 C12 H121 109.470 3.000
CE2 H122 C12 H121 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
CE2 var_1 O27 C25 C11 C6 110.006 20.000 3
CE2 var_2 C25 C11 N24 H241 179.997 20.000 1
CE2 var_3 C25 C11 C6 C3 174.325 20.000 3
CE2 var_4 C11 C6 C3 C2 84.699 20.000 2
CE2 CONST_1 C6 C3 C2 N1 180.000 0.000 0
CE2 CONST_2 C3 C2 N1 O8 0.000 0.000 0
CE2 CONST_3 C2 N1 O8 C5 0.000 0.000 0
CE2 CONST_4 N1 O8 C5 C7 180.000 0.000 0
CE2 CONST_5 O8 C5 C3 C6 180.000 0.000 0
CE2 var_5 O8 C5 C7 C12 -125.450 20.000 1
CE2 var_6 C5 C7 C14 H141 -59.991 20.000 1
CE2 var_7 C5 C7 C13 H131 -174.148 20.000 1
CE2 var_8 C5 C7 C12 H121 -66.609 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
CE2 chir_01 C7 C12 C5 C13 negativ
CE2 chir_02 C11 C6 C25 N24 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
CE2 plan-1 C5 0.020
CE2 plan-1 C7 0.020
CE2 plan-1 C3 0.020
CE2 plan-1 O8 0.020
CE2 plan-1 C2 0.020
CE2 plan-1 N1 0.020
CE2 plan-1 C6 0.020
CE2 plan-1 O4 0.020
CE2 plan-2 C25 0.020
CE2 plan-2 C11 0.020
CE2 plan-2 O28 0.020
CE2 plan-2 O27 0.020
# ------------------------------------------------------
|
