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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
MXT MXT '1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPE' non-polymer 40 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MXT
#
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
MXT O12 O O 0.000 0.000 0.000 0.000
MXT C13 C C 0.000 -0.787 0.318 -0.865
MXT C11 C CH2 0.000 -0.418 0.833 -2.240
MXT H111 H H 0.000 0.150 0.102 -2.818
MXT H112 H H 0.000 0.140 1.771 -2.195
MXT C12 C CH2 0.000 -1.784 1.077 -2.913
MXT H122 H H 0.000 -1.927 0.453 -3.798
MXT H121 H H 0.000 -1.934 2.125 -3.180
MXT C14 C C 0.000 -2.781 0.679 -1.848
MXT O11 O O 0.000 -3.987 0.717 -1.966
MXT N1 N N 0.000 -2.121 0.276 -0.754
MXT C21 C CH1 0.000 -2.803 -0.177 0.464
MXT H21 H H 0.000 -3.892 -0.142 0.319
MXT C22 C CH2 0.000 -2.403 0.726 1.631
MXT H221 H H 0.000 -2.707 1.751 1.407
MXT H222 H H 0.000 -1.319 0.688 1.754
MXT C24 C CT 0.000 -3.080 0.263 2.918
MXT C26 C CH3 0.000 -2.417 1.020 4.091
MXT H263 H H 0.000 -2.513 2.066 3.941
MXT H262 H H 0.000 -2.890 0.753 5.002
MXT H261 H H 0.000 -1.389 0.768 4.144
MXT C25 C CH3 0.000 -4.558 0.669 2.895
MXT H253 H H 0.000 -4.637 1.711 2.719
MXT H252 H H 0.000 -5.058 0.144 2.122
MXT H251 H H 0.000 -5.006 0.434 3.826
MXT C23 C CH2 0.000 -2.366 -1.605 0.783
MXT H231 H H 0.000 -1.282 -1.624 0.915
MXT H232 H H 0.000 -2.641 -2.255 -0.050
MXT C27 C CT 0.000 -3.044 -2.097 2.060
MXT C28 C CH3 0.000 -4.511 -2.431 1.765
MXT H283 H H 0.000 -4.564 -3.119 0.961
MXT H282 H H 0.000 -4.957 -2.860 2.625
MXT H281 H H 0.000 -5.031 -1.545 1.505
MXT C29 C CH3 0.000 -2.351 -3.412 2.480
MXT H293 H H 0.000 -2.418 -4.119 1.692
MXT H292 H H 0.000 -1.329 -3.225 2.695
MXT H291 H H 0.000 -2.824 -3.806 3.343
MXT N2 N NT 0.000 -2.931 -1.157 3.157
MXT O2 O OH1 0.000 -1.793 -1.457 4.025
MXT HO21 H H 0.000 -1.731 -2.413 4.158
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
MXT O12 n/a C13 START
MXT C13 O12 N1 .
MXT C11 C13 C12 .
MXT H111 C11 . .
MXT H112 C11 . .
MXT C12 C11 C14 .
MXT H122 C12 . .
MXT H121 C12 . .
MXT C14 C12 O11 .
MXT O11 C14 . .
MXT N1 C13 C21 .
MXT C21 N1 C23 .
MXT H21 C21 . .
MXT C22 C21 C24 .
MXT H221 C22 . .
MXT H222 C22 . .
MXT C24 C22 C25 .
MXT C26 C24 H261 .
MXT H263 C26 . .
MXT H262 C26 . .
MXT H261 C26 . .
MXT C25 C24 H251 .
MXT H253 C25 . .
MXT H252 C25 . .
MXT H251 C25 . .
MXT C23 C21 C27 .
MXT H231 C23 . .
MXT H232 C23 . .
MXT C27 C23 N2 .
MXT C28 C27 H281 .
MXT H283 C28 . .
MXT H282 C28 . .
MXT H281 C28 . .
MXT C29 C27 H291 .
MXT H293 C29 . .
MXT H292 C29 . .
MXT H291 C29 . .
MXT N2 C27 O2 .
MXT O2 N2 HO21 .
MXT HO21 O2 . END
MXT N1 C14 . ADD
MXT N2 C24 . 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
MXT N1 C14 single 1.330 0.020
MXT C21 N1 single 1.455 0.020
MXT N1 C13 single 1.330 0.020
MXT O2 N2 single 1.460 0.020
MXT N2 C24 single 1.472 0.020
MXT N2 C27 single 1.472 0.020
MXT O11 C14 double 1.220 0.020
MXT C13 O12 double 1.220 0.020
MXT C14 C12 single 1.510 0.020
MXT C22 C21 single 1.524 0.020
MXT C23 C21 single 1.524 0.020
MXT C24 C22 single 1.524 0.020
MXT C27 C23 single 1.524 0.020
MXT C25 C24 single 1.524 0.020
MXT C26 C24 single 1.524 0.020
MXT C28 C27 single 1.524 0.020
MXT C29 C27 single 1.524 0.020
MXT C12 C11 single 1.524 0.020
MXT C11 C13 single 1.510 0.020
MXT H21 C21 single 1.099 0.020
MXT H121 C12 single 1.092 0.020
MXT H122 C12 single 1.092 0.020
MXT H221 C22 single 1.092 0.020
MXT H222 C22 single 1.092 0.020
MXT H231 C23 single 1.092 0.020
MXT H232 C23 single 1.092 0.020
MXT H251 C25 single 1.059 0.020
MXT H252 C25 single 1.059 0.020
MXT H253 C25 single 1.059 0.020
MXT H261 C26 single 1.059 0.020
MXT H262 C26 single 1.059 0.020
MXT H263 C26 single 1.059 0.020
MXT H281 C28 single 1.059 0.020
MXT H282 C28 single 1.059 0.020
MXT H283 C28 single 1.059 0.020
MXT H291 C29 single 1.059 0.020
MXT H292 C29 single 1.059 0.020
MXT H293 C29 single 1.059 0.020
MXT H111 C11 single 1.092 0.020
MXT H112 C11 single 1.092 0.020
MXT HO21 O2 single 0.967 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
MXT O12 C13 C11 120.500 3.000
MXT O12 C13 N1 123.000 3.000
MXT C11 C13 N1 116.500 3.000
MXT C13 C11 H111 109.470 3.000
MXT C13 C11 H112 109.470 3.000
MXT C13 C11 C12 109.470 3.000
MXT H111 C11 H112 107.900 3.000
MXT H111 C11 C12 109.470 3.000
MXT H112 C11 C12 109.470 3.000
MXT C11 C12 H122 109.470 3.000
MXT C11 C12 H121 109.470 3.000
MXT C11 C12 C14 109.470 3.000
MXT H122 C12 H121 107.900 3.000
MXT H122 C12 C14 109.470 3.000
MXT H121 C12 C14 109.470 3.000
MXT C12 C14 O11 120.500 3.000
MXT C12 C14 N1 116.500 3.000
MXT O11 C14 N1 123.000 3.000
MXT C13 N1 C21 121.000 3.000
MXT C13 N1 C14 120.000 3.000
MXT C21 N1 C14 121.000 3.000
MXT N1 C21 H21 109.470 3.000
MXT N1 C21 C22 105.000 3.000
MXT N1 C21 C23 105.000 3.000
MXT H21 C21 C22 108.340 3.000
MXT H21 C21 C23 108.340 3.000
MXT C22 C21 C23 109.470 3.000
MXT C21 C22 H221 109.470 3.000
MXT C21 C22 H222 109.470 3.000
MXT C21 C22 C24 111.000 3.000
MXT H221 C22 H222 107.900 3.000
MXT H221 C22 C24 109.470 3.000
MXT H222 C22 C24 109.470 3.000
MXT C22 C24 C26 111.000 3.000
MXT C22 C24 C25 111.000 3.000
MXT C22 C24 N2 109.500 3.000
MXT C26 C24 C25 111.000 3.000
MXT C26 C24 N2 109.500 3.000
MXT C25 C24 N2 109.500 3.000
MXT C24 C26 H263 109.470 3.000
MXT C24 C26 H262 109.470 3.000
MXT C24 C26 H261 109.470 3.000
MXT H263 C26 H262 109.470 3.000
MXT H263 C26 H261 109.470 3.000
MXT H262 C26 H261 109.470 3.000
MXT C24 C25 H253 109.470 3.000
MXT C24 C25 H252 109.470 3.000
MXT C24 C25 H251 109.470 3.000
MXT H253 C25 H252 109.470 3.000
MXT H253 C25 H251 109.470 3.000
MXT H252 C25 H251 109.470 3.000
MXT C21 C23 H231 109.470 3.000
MXT C21 C23 H232 109.470 3.000
MXT C21 C23 C27 111.000 3.000
MXT H231 C23 H232 107.900 3.000
MXT H231 C23 C27 109.470 3.000
MXT H232 C23 C27 109.470 3.000
MXT C23 C27 C28 111.000 3.000
MXT C23 C27 C29 111.000 3.000
MXT C23 C27 N2 109.500 3.000
MXT C28 C27 C29 111.000 3.000
MXT C28 C27 N2 109.500 3.000
MXT C29 C27 N2 109.500 3.000
MXT C27 C28 H283 109.470 3.000
MXT C27 C28 H282 109.470 3.000
MXT C27 C28 H281 109.470 3.000
MXT H283 C28 H282 109.470 3.000
MXT H283 C28 H281 109.470 3.000
MXT H282 C28 H281 109.470 3.000
MXT C27 C29 H293 109.470 3.000
MXT C27 C29 H292 109.470 3.000
MXT C27 C29 H291 109.470 3.000
MXT H293 C29 H292 109.470 3.000
MXT H293 C29 H291 109.470 3.000
MXT H292 C29 H291 109.470 3.000
MXT C27 N2 O2 109.500 3.000
MXT C27 N2 C24 109.500 3.000
MXT O2 N2 C24 109.500 3.000
MXT N2 O2 HO21 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
MXT var_1 O12 C13 C11 C12 180.000 20.000 3
MXT var_2 C13 C11 C12 C14 0.000 20.000 3
MXT var_3 C11 C12 C14 O11 180.000 20.000 3
MXT CONST_1 O12 C13 N1 C21 0.000 0.000 0
MXT CONST_2 C13 N1 C14 C12 0.000 0.000 0
MXT var_4 C13 N1 C21 C23 -58.363 20.000 3
MXT var_5 N1 C21 C22 C24 180.000 20.000 3
MXT var_6 C21 C22 C24 C25 -90.000 20.000 1
MXT var_7 C22 C24 C26 H261 -62.321 20.000 1
MXT var_8 C22 C24 C25 H251 -174.445 20.000 1
MXT var_9 N1 C21 C23 C27 180.000 20.000 3
MXT var_10 C21 C23 C27 N2 -60.000 20.000 1
MXT var_11 C23 C27 C28 H281 -65.500 20.000 1
MXT var_12 C23 C27 C29 H291 -177.638 20.000 1
MXT var_13 C23 C27 N2 O2 -90.000 20.000 1
MXT var_14 C27 N2 C24 C22 -30.000 20.000 1
MXT var_15 C27 N2 O2 HO21 -41.082 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
MXT chir_01 N2 O2 C24 C27 negativ
MXT chir_02 C21 N1 C22 C23 positiv
MXT chir_03 C24 N2 C22 C25 negativ
MXT chir_04 C27 N2 C23 C28 positiv
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
MXT plan-1 N1 0.020
MXT plan-1 C14 0.020
MXT plan-1 C21 0.020
MXT plan-1 C13 0.020
MXT plan-2 C14 0.020
MXT plan-2 N1 0.020
MXT plan-2 O11 0.020
MXT plan-2 C12 0.020
MXT plan-3 C13 0.020
MXT plan-3 N1 0.020
MXT plan-3 O12 0.020
MXT plan-3 C11 0.020
# ------------------------------------------------------
|
