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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
OX5 OX5 '4-HYDROXYBENZALDEHYDE O-(3,3-DIMETHY' non-polymer 34 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OX5
#
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
OX5 O2 O O -0.500 0.000 0.000 0.000
OX5 C10 C C 0.000 -0.152 0.941 0.811
OX5 C8 C CH2 0.000 -0.958 0.827 2.086
OX5 H81 H H 0.000 -0.539 1.547 2.791
OX5 H82 H H 0.000 -0.806 -0.185 2.467
OX5 C12 C CT 0.000 -2.470 1.092 1.915
OX5 C13 C CH3 0.000 -3.230 0.837 3.228
OX5 H133 H H 0.000 -3.024 -0.143 3.575
OX5 H132 H H 0.000 -2.922 1.539 3.960
OX5 H131 H H 0.000 -4.272 0.939 3.062
OX5 C11 C CH3 0.000 -3.008 0.124 0.843
OX5 H113 H H 0.000 -2.847 -0.877 1.152
OX5 H112 H H 0.000 -4.047 0.286 0.706
OX5 H111 H H 0.000 -2.504 0.293 -0.075
OX5 C9 C CH3 0.000 -2.731 2.532 1.447
OX5 H93 H H 0.000 -2.430 3.212 2.203
OX5 H92 H H 0.000 -2.179 2.725 0.563
OX5 H91 H H 0.000 -3.764 2.661 1.251
OX5 O9 O O2 -0.500 0.311 2.098 0.705
OX5 N8 N N 0.000 1.094 2.283 -0.492
OX5 C7 C C1 0.000 1.573 3.479 -0.602
OX5 H7 H H 0.000 1.358 4.199 0.170
OX5 C4 C CR6 0.000 2.401 3.889 -1.747
OX5 C3 C CR16 0.000 2.883 5.188 -1.805
OX5 H3 H H 0.000 2.653 5.893 -1.016
OX5 C2 C CR16 0.000 3.669 5.577 -2.890
OX5 H2 H H 0.000 4.052 6.589 -2.946
OX5 C5 C CR16 0.000 2.684 2.971 -2.746
OX5 H5 H H 0.000 2.299 1.961 -2.684
OX5 C6 C CR16 0.000 3.469 3.361 -3.831
OX5 H6 H H 0.000 3.695 2.652 -4.618
OX5 C1 C CR6 0.000 3.962 4.664 -3.903
OX5 O1 O OH1 0.000 4.727 5.045 -4.962
OX5 HO1 H H 0.000 4.187 5.550 -5.584
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
OX5 O2 n/a C10 START
OX5 C10 O2 O9 .
OX5 C8 C10 C12 .
OX5 H81 C8 . .
OX5 H82 C8 . .
OX5 C12 C8 C9 .
OX5 C13 C12 H131 .
OX5 H133 C13 . .
OX5 H132 C13 . .
OX5 H131 C13 . .
OX5 C11 C12 H111 .
OX5 H113 C11 . .
OX5 H112 C11 . .
OX5 H111 C11 . .
OX5 C9 C12 H91 .
OX5 H93 C9 . .
OX5 H92 C9 . .
OX5 H91 C9 . .
OX5 O9 C10 N8 .
OX5 N8 O9 C7 .
OX5 C7 N8 C4 .
OX5 H7 C7 . .
OX5 C4 C7 C5 .
OX5 C3 C4 C2 .
OX5 H3 C3 . .
OX5 C2 C3 H2 .
OX5 H2 C2 . .
OX5 C5 C4 C6 .
OX5 H5 C5 . .
OX5 C6 C5 C1 .
OX5 H6 C6 . .
OX5 C1 C6 O1 .
OX5 O1 C1 HO1 .
OX5 HO1 O1 . END
OX5 C1 C2 . 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
OX5 HO1 O1 single 0.967 0.020
OX5 O1 C1 single 1.362 0.020
OX5 C1 C2 double 1.390 0.020
OX5 C1 C6 single 1.390 0.020
OX5 H2 C2 single 1.083 0.020
OX5 C2 C3 single 1.390 0.020
OX5 H3 C3 single 1.083 0.020
OX5 C3 C4 double 1.390 0.020
OX5 C4 C7 single 1.480 0.020
OX5 C5 C4 single 1.390 0.020
OX5 H5 C5 single 1.083 0.020
OX5 C6 C5 double 1.390 0.020
OX5 H6 C6 single 1.083 0.020
OX5 H7 C7 single 1.077 0.020
OX5 C7 N8 double 1.260 0.020
OX5 N8 O9 single 1.255 0.020
OX5 O9 C10 deloc 1.454 0.020
OX5 C10 O2 deloc 1.220 0.020
OX5 C8 C10 single 1.510 0.020
OX5 H81 C8 single 1.092 0.020
OX5 H82 C8 single 1.092 0.020
OX5 C12 C8 single 1.524 0.020
OX5 C9 C12 single 1.524 0.020
OX5 H91 C9 single 1.059 0.020
OX5 H92 C9 single 1.059 0.020
OX5 H93 C9 single 1.059 0.020
OX5 C11 C12 single 1.524 0.020
OX5 H111 C11 single 1.059 0.020
OX5 H112 C11 single 1.059 0.020
OX5 H113 C11 single 1.059 0.020
OX5 C13 C12 single 1.524 0.020
OX5 H131 C13 single 1.059 0.020
OX5 H132 C13 single 1.059 0.020
OX5 H133 C13 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
OX5 O2 C10 C8 120.500 3.000
OX5 O2 C10 O9 119.000 3.000
OX5 C8 C10 O9 120.000 3.000
OX5 C10 C8 H81 109.470 3.000
OX5 C10 C8 H82 109.470 3.000
OX5 C10 C8 C12 109.470 3.000
OX5 H81 C8 H82 107.900 3.000
OX5 H81 C8 C12 109.470 3.000
OX5 H82 C8 C12 109.470 3.000
OX5 C8 C12 C13 111.000 3.000
OX5 C8 C12 C11 111.000 3.000
OX5 C8 C12 C9 111.000 3.000
OX5 C13 C12 C11 111.000 3.000
OX5 C13 C12 C9 111.000 3.000
OX5 C11 C12 C9 111.000 3.000
OX5 C12 C13 H133 109.470 3.000
OX5 C12 C13 H132 109.470 3.000
OX5 C12 C13 H131 109.470 3.000
OX5 H133 C13 H132 109.470 3.000
OX5 H133 C13 H131 109.470 3.000
OX5 H132 C13 H131 109.470 3.000
OX5 C12 C11 H113 109.470 3.000
OX5 C12 C11 H112 109.470 3.000
OX5 C12 C11 H111 109.470 3.000
OX5 H113 C11 H112 109.470 3.000
OX5 H113 C11 H111 109.470 3.000
OX5 H112 C11 H111 109.470 3.000
OX5 C12 C9 H93 109.470 3.000
OX5 C12 C9 H92 109.470 3.000
OX5 C12 C9 H91 109.470 3.000
OX5 H93 C9 H92 109.470 3.000
OX5 H93 C9 H91 109.470 3.000
OX5 H92 C9 H91 109.470 3.000
OX5 C10 O9 N8 120.000 3.000
OX5 O9 N8 C7 120.000 3.000
OX5 N8 C7 H7 120.000 3.000
OX5 N8 C7 C4 120.000 3.000
OX5 H7 C7 C4 120.000 3.000
OX5 C7 C4 C3 120.000 3.000
OX5 C7 C4 C5 120.000 3.000
OX5 C3 C4 C5 120.000 3.000
OX5 C4 C3 H3 120.000 3.000
OX5 C4 C3 C2 120.000 3.000
OX5 H3 C3 C2 120.000 3.000
OX5 C3 C2 H2 120.000 3.000
OX5 C3 C2 C1 120.000 3.000
OX5 H2 C2 C1 120.000 3.000
OX5 C4 C5 H5 120.000 3.000
OX5 C4 C5 C6 120.000 3.000
OX5 H5 C5 C6 120.000 3.000
OX5 C5 C6 H6 120.000 3.000
OX5 C5 C6 C1 120.000 3.000
OX5 H6 C6 C1 120.000 3.000
OX5 C6 C1 O1 120.000 3.000
OX5 C6 C1 C2 120.000 3.000
OX5 O1 C1 C2 120.000 3.000
OX5 C1 O1 HO1 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
OX5 var_1 O2 C10 C8 C12 -85.911 20.000 3
OX5 var_2 C10 C8 C12 C9 -62.887 20.000 1
OX5 var_3 C8 C12 C13 H131 -174.806 20.000 1
OX5 var_4 C8 C12 C11 H111 -60.024 20.000 1
OX5 var_5 C8 C12 C9 H91 174.738 20.000 1
OX5 var_6 O2 C10 O9 N8 -0.487 20.000 1
OX5 var_7 C10 O9 N8 C7 179.994 20.000 1
OX5 CONST_1 O9 N8 C7 C4 -179.964 0.000 0
OX5 var_8 N8 C7 C4 C5 0.002 20.000 1
OX5 CONST_2 C7 C4 C3 C2 180.000 0.000 0
OX5 CONST_3 C4 C3 C2 C1 0.000 0.000 0
OX5 CONST_4 C7 C4 C5 C6 180.000 0.000 0
OX5 CONST_5 C4 C5 C6 C1 0.000 0.000 0
OX5 CONST_6 C5 C6 C1 O1 180.000 0.000 0
OX5 CONST_7 C6 C1 C2 C3 0.000 0.000 0
OX5 var_9 C6 C1 O1 HO1 101.082 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
OX5 chir_01 C12 C8 C9 C11 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
OX5 plan-1 C1 0.020
OX5 plan-1 O1 0.020
OX5 plan-1 C2 0.020
OX5 plan-1 C6 0.020
OX5 plan-1 C3 0.020
OX5 plan-1 C4 0.020
OX5 plan-1 C5 0.020
OX5 plan-1 H2 0.020
OX5 plan-1 H3 0.020
OX5 plan-1 C7 0.020
OX5 plan-1 H5 0.020
OX5 plan-1 H6 0.020
OX5 plan-1 H7 0.020
OX5 plan-2 C7 0.020
OX5 plan-2 C4 0.020
OX5 plan-2 N8 0.020
OX5 plan-2 H7 0.020
OX5 plan-2 O9 0.020
OX5 plan-3 C10 0.020
OX5 plan-3 O9 0.020
OX5 plan-3 C8 0.020
OX5 plan-3 O2 0.020
# ------------------------------------------------------
|
