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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
LNQ LNQ '3-AMINO-4-{3-[2-(2-PROPOXY-ETHOXY)-E' non-polymer 45 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LNQ
#
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
LNQ O20 O O 0.000 0.000 0.000 0.000
LNQ C17 C C 0.000 -1.192 0.236 -0.046
LNQ C16 C C 0.000 -2.430 -0.465 0.360
LNQ O19 O O 0.000 -2.695 -1.532 0.882
LNQ C18 C C 0.000 -2.027 1.343 -0.524
LNQ N21 N NH2 0.000 -1.763 2.555 -1.111
LNQ H212 H H 0.000 -2.520 3.185 -1.367
LNQ H211 H H 0.000 -0.806 2.844 -1.300
LNQ C15 C C 0.000 -3.195 0.678 -0.145
LNQ N14 N NH1 0.000 -4.533 0.978 -0.213
LNQ H141 H H 0.000 -4.833 1.857 -0.611
LNQ C13 C CH2 0.000 -5.524 0.027 0.291
LNQ H131 H H 0.000 -5.347 -0.154 1.354
LNQ H132 H H 0.000 -5.435 -0.914 -0.256
LNQ C12 C CH2 0.000 -6.929 0.601 0.097
LNQ H121 H H 0.000 -7.104 0.782 -0.965
LNQ H122 H H 0.000 -7.015 1.542 0.645
LNQ C11 C CH2 0.000 -7.964 -0.393 0.624
LNQ H111 H H 0.000 -7.787 -0.574 1.686
LNQ H112 H H 0.000 -7.876 -1.334 0.076
LNQ O10 O O2 0.000 -9.276 0.143 0.444
LNQ C9 C CH2 0.000 -10.193 -0.827 0.953
LNQ H91 H H 0.000 -9.987 -1.001 2.011
LNQ H92 H H 0.000 -10.076 -1.762 0.401
LNQ C8 C CH2 0.000 -11.624 -0.311 0.788
LNQ H81 H H 0.000 -11.739 0.624 1.341
LNQ H82 H H 0.000 -12.324 -1.052 1.179
LNQ O7 O O2 0.000 -11.892 -0.083 -0.597
LNQ C6 C CH2 0.000 -13.236 0.395 -0.684
LNQ H61 H H 0.000 -13.331 1.320 -0.112
LNQ H62 H H 0.000 -13.916 -0.356 -0.276
LNQ C5 C CH2 0.000 -13.587 0.661 -2.149
LNQ H51 H H 0.000 -12.907 1.411 -2.556
LNQ H52 H H 0.000 -14.614 1.028 -2.216
LNQ O4 O O2 0.000 -13.464 -0.550 -2.896
LNQ C3 C CH2 0.000 -13.805 -0.239 -4.248
LNQ H31 H H 0.000 -13.122 0.524 -4.628
LNQ H32 H H 0.000 -14.829 0.138 -4.287
LNQ C2 C CH2 0.000 -13.691 -1.500 -5.106
LNQ H21 H H 0.000 -14.373 -2.263 -4.724
LNQ H22 H H 0.000 -12.667 -1.877 -5.065
LNQ C1 C CH3 0.000 -14.056 -1.166 -6.554
LNQ H13 H H 0.000 -15.050 -0.800 -6.597
LNQ H12 H H 0.000 -13.394 -0.427 -6.928
LNQ H11 H H 0.000 -13.979 -2.039 -7.152
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
LNQ O20 n/a C17 START
LNQ C17 O20 C18 .
LNQ C16 C17 O19 .
LNQ O19 C16 . .
LNQ C18 C17 C15 .
LNQ N21 C18 H211 .
LNQ H212 N21 . .
LNQ H211 N21 . .
LNQ C15 C18 N14 .
LNQ N14 C15 C13 .
LNQ H141 N14 . .
LNQ C13 N14 C12 .
LNQ H131 C13 . .
LNQ H132 C13 . .
LNQ C12 C13 C11 .
LNQ H121 C12 . .
LNQ H122 C12 . .
LNQ C11 C12 O10 .
LNQ H111 C11 . .
LNQ H112 C11 . .
LNQ O10 C11 C9 .
LNQ C9 O10 C8 .
LNQ H91 C9 . .
LNQ H92 C9 . .
LNQ C8 C9 O7 .
LNQ H81 C8 . .
LNQ H82 C8 . .
LNQ O7 C8 C6 .
LNQ C6 O7 C5 .
LNQ H61 C6 . .
LNQ H62 C6 . .
LNQ C5 C6 O4 .
LNQ H51 C5 . .
LNQ H52 C5 . .
LNQ O4 C5 C3 .
LNQ C3 O4 C2 .
LNQ H31 C3 . .
LNQ H32 C3 . .
LNQ C2 C3 C1 .
LNQ H21 C2 . .
LNQ H22 C2 . .
LNQ C1 C2 H11 .
LNQ H13 C1 . .
LNQ H12 C1 . .
LNQ H11 C1 . END
LNQ C15 C16 . 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
LNQ C1 C2 single 1.513 0.020
LNQ H11 C1 single 1.059 0.020
LNQ H12 C1 single 1.059 0.020
LNQ H13 C1 single 1.059 0.020
LNQ C2 C3 single 1.524 0.020
LNQ H21 C2 single 1.092 0.020
LNQ H22 C2 single 1.092 0.020
LNQ C3 O4 single 1.426 0.020
LNQ H31 C3 single 1.092 0.020
LNQ H32 C3 single 1.092 0.020
LNQ O4 C5 single 1.426 0.020
LNQ C5 C6 single 1.524 0.020
LNQ H51 C5 single 1.092 0.020
LNQ H52 C5 single 1.092 0.020
LNQ C6 O7 single 1.426 0.020
LNQ H61 C6 single 1.092 0.020
LNQ H62 C6 single 1.092 0.020
LNQ O7 C8 single 1.426 0.020
LNQ C8 C9 single 1.524 0.020
LNQ H81 C8 single 1.092 0.020
LNQ H82 C8 single 1.092 0.020
LNQ C9 O10 single 1.426 0.020
LNQ H91 C9 single 1.092 0.020
LNQ H92 C9 single 1.092 0.020
LNQ O10 C11 single 1.426 0.020
LNQ C11 C12 single 1.524 0.020
LNQ H111 C11 single 1.092 0.020
LNQ H112 C11 single 1.092 0.020
LNQ C12 C13 single 1.524 0.020
LNQ H121 C12 single 1.092 0.020
LNQ H122 C12 single 1.092 0.020
LNQ C13 N14 single 1.450 0.020
LNQ H131 C13 single 1.092 0.020
LNQ H132 C13 single 1.092 0.020
LNQ N14 C15 single 1.330 0.020
LNQ H141 N14 single 1.010 0.020
LNQ C15 C16 single 1.460 0.020
LNQ C15 C18 double 1.330 0.020
LNQ C16 C17 single 1.460 0.020
LNQ O19 C16 double 1.220 0.020
LNQ C18 C17 single 1.460 0.020
LNQ C17 O20 double 1.220 0.020
LNQ N21 C18 single 1.332 0.020
LNQ H211 N21 single 1.010 0.020
LNQ H212 N21 single 1.010 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
LNQ O20 C17 C16 120.500 3.000
LNQ O20 C17 C18 120.500 3.000
LNQ C16 C17 C18 120.000 3.000
LNQ C17 C16 O19 120.500 3.000
LNQ C17 C16 C15 120.000 3.000
LNQ O19 C16 C15 120.500 3.000
LNQ C17 C18 N21 120.000 3.000
LNQ C17 C18 C15 120.000 3.000
LNQ N21 C18 C15 120.000 3.000
LNQ C18 N21 H212 120.000 3.000
LNQ C18 N21 H211 120.000 3.000
LNQ H212 N21 H211 120.000 3.000
LNQ C18 C15 N14 120.000 3.000
LNQ C18 C15 C16 120.000 3.000
LNQ N14 C15 C16 120.000 3.000
LNQ C15 N14 H141 120.000 3.000
LNQ C15 N14 C13 121.500 3.000
LNQ H141 N14 C13 118.500 3.000
LNQ N14 C13 H131 109.470 3.000
LNQ N14 C13 H132 109.470 3.000
LNQ N14 C13 C12 112.000 3.000
LNQ H131 C13 H132 107.900 3.000
LNQ H131 C13 C12 109.470 3.000
LNQ H132 C13 C12 109.470 3.000
LNQ C13 C12 H121 109.470 3.000
LNQ C13 C12 H122 109.470 3.000
LNQ C13 C12 C11 111.000 3.000
LNQ H121 C12 H122 107.900 3.000
LNQ H121 C12 C11 109.470 3.000
LNQ H122 C12 C11 109.470 3.000
LNQ C12 C11 H111 109.470 3.000
LNQ C12 C11 H112 109.470 3.000
LNQ C12 C11 O10 109.470 3.000
LNQ H111 C11 H112 107.900 3.000
LNQ H111 C11 O10 109.470 3.000
LNQ H112 C11 O10 109.470 3.000
LNQ C11 O10 C9 111.800 3.000
LNQ O10 C9 H91 109.470 3.000
LNQ O10 C9 H92 109.470 3.000
LNQ O10 C9 C8 109.470 3.000
LNQ H91 C9 H92 107.900 3.000
LNQ H91 C9 C8 109.470 3.000
LNQ H92 C9 C8 109.470 3.000
LNQ C9 C8 H81 109.470 3.000
LNQ C9 C8 H82 109.470 3.000
LNQ C9 C8 O7 109.470 3.000
LNQ H81 C8 H82 107.900 3.000
LNQ H81 C8 O7 109.470 3.000
LNQ H82 C8 O7 109.470 3.000
LNQ C8 O7 C6 111.800 3.000
LNQ O7 C6 H61 109.470 3.000
LNQ O7 C6 H62 109.470 3.000
LNQ O7 C6 C5 109.470 3.000
LNQ H61 C6 H62 107.900 3.000
LNQ H61 C6 C5 109.470 3.000
LNQ H62 C6 C5 109.470 3.000
LNQ C6 C5 H51 109.470 3.000
LNQ C6 C5 H52 109.470 3.000
LNQ C6 C5 O4 109.470 3.000
LNQ H51 C5 H52 107.900 3.000
LNQ H51 C5 O4 109.470 3.000
LNQ H52 C5 O4 109.470 3.000
LNQ C5 O4 C3 111.800 3.000
LNQ O4 C3 H31 109.470 3.000
LNQ O4 C3 H32 109.470 3.000
LNQ O4 C3 C2 109.470 3.000
LNQ H31 C3 H32 107.900 3.000
LNQ H31 C3 C2 109.470 3.000
LNQ H32 C3 C2 109.470 3.000
LNQ C3 C2 H21 109.470 3.000
LNQ C3 C2 H22 109.470 3.000
LNQ C3 C2 C1 111.000 3.000
LNQ H21 C2 H22 107.900 3.000
LNQ H21 C2 C1 109.470 3.000
LNQ H22 C2 C1 109.470 3.000
LNQ C2 C1 H13 109.470 3.000
LNQ C2 C1 H12 109.470 3.000
LNQ C2 C1 H11 109.470 3.000
LNQ H13 C1 H12 109.470 3.000
LNQ H13 C1 H11 109.470 3.000
LNQ H12 C1 H11 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
LNQ CONST_1 O20 C17 C16 O19 -0.345 0.000 0
LNQ CONST_2 O20 C17 C18 C15 -179.995 0.000 0
LNQ CONST_3 C17 C18 N21 H211 0.000 0.000 0
LNQ CONST_4 C17 C18 C15 N14 179.974 0.000 0
LNQ CONST_5 C18 C15 C16 C17 -0.239 0.000 0
LNQ CONST_6 C18 C15 N14 C13 180.000 0.000 0
LNQ var_1 C15 N14 C13 C12 -179.984 20.000 3
LNQ var_2 N14 C13 C12 C11 179.997 20.000 3
LNQ var_3 C13 C12 C11 O10 179.953 20.000 3
LNQ var_4 C12 C11 O10 C9 -179.983 20.000 1
LNQ var_5 C11 O10 C9 C8 -179.958 20.000 1
LNQ var_6 O10 C9 C8 O7 60.034 20.000 3
LNQ var_7 C9 C8 O7 C6 179.989 20.000 1
LNQ var_8 C8 O7 C6 C5 179.938 20.000 1
LNQ var_9 O7 C6 C5 O4 60.051 20.000 3
LNQ var_10 C6 C5 O4 C3 179.941 20.000 1
LNQ var_11 C5 O4 C3 C2 179.951 20.000 1
LNQ var_12 O4 C3 C2 C1 -179.978 20.000 3
LNQ var_13 C3 C2 C1 H11 -179.951 20.000 3
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
LNQ plan-1 N14 0.020
LNQ plan-1 C13 0.020
LNQ plan-1 C15 0.020
LNQ plan-1 H141 0.020
LNQ plan-2 C15 0.020
LNQ plan-2 N14 0.020
LNQ plan-2 C16 0.020
LNQ plan-2 C18 0.020
LNQ plan-2 C17 0.020
LNQ plan-2 O19 0.020
LNQ plan-2 O20 0.020
LNQ plan-2 N21 0.020
LNQ plan-2 H141 0.020
LNQ plan-2 H212 0.020
LNQ plan-2 H211 0.020
LNQ plan-3 N21 0.020
LNQ plan-3 C18 0.020
LNQ plan-3 H211 0.020
LNQ plan-3 H212 0.020
# ------------------------------------------------------
|
