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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
OX4 OX4 '3-FLUORO-4-HYDROXYBENZALDEHYDE O-(CY' non-polymer 35 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OX4
#
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
OX4 O10 O O -0.500 0.000 0.000 0.000
OX4 C10 C C 0.000 -1.111 0.239 -0.523
OX4 C11 C CH1 0.000 -1.797 -0.685 -1.485
OX4 H11 H H 0.000 -2.406 -0.083 -2.173
OX4 C16 C CH2 0.000 -0.756 -1.453 -2.303
OX4 H161 H H 0.000 -0.085 -1.966 -1.611
OX4 H162 H H 0.000 -0.187 -0.734 -2.896
OX4 C15 C CH2 0.000 -1.410 -2.474 -3.230
OX4 H151 H H 0.000 -0.621 -3.048 -3.720
OX4 H152 H H 0.000 -1.987 -1.934 -3.984
OX4 C14 C CH2 0.000 -2.330 -3.421 -2.466
OX4 H141 H H 0.000 -1.718 -4.028 -1.795
OX4 H142 H H 0.000 -2.832 -4.070 -3.187
OX4 C13 C CH2 0.000 -3.372 -2.657 -1.654
OX4 H131 H H 0.000 -3.944 -3.377 -1.065
OX4 H132 H H 0.000 -4.041 -2.145 -2.349
OX4 C12 C CH2 0.000 -2.723 -1.635 -0.724
OX4 H122 H H 0.000 -2.150 -2.176 0.033
OX4 H121 H H 0.000 -3.516 -1.062 -0.238
OX4 O9 O O2 -0.500 -1.823 1.252 -0.343
OX4 N8 N N 0.000 -1.234 2.196 0.572
OX4 C7 C C1 0.000 -1.968 3.243 0.760
OX4 H7 H H 0.000 -2.910 3.318 0.243
OX4 C4 C CR6 0.000 -1.561 4.338 1.657
OX4 C3 C CR16 0.000 -2.395 5.434 1.811
OX4 H3 H H 0.000 -3.337 5.485 1.278
OX4 C2 C CR6 0.000 -2.009 6.472 2.660
OX4 F2 F F 0.000 -2.809 7.536 2.814
OX4 C5 C CR16 0.000 -0.352 4.253 2.328
OX4 H5 H H 0.000 0.288 3.389 2.196
OX4 C6 C CR16 0.000 0.034 5.291 3.177
OX4 H6 H H 0.000 0.976 5.235 3.707
OX4 C1 C CR6 0.000 -0.795 6.401 3.342
OX4 O1 O OH1 0.000 -0.418 7.412 4.172
OX4 HO1 H H 0.000 0.149 8.030 3.690
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
OX4 O10 n/a C10 START
OX4 C10 O10 O9 .
OX4 C11 C10 C16 .
OX4 H11 C11 . .
OX4 C16 C11 C15 .
OX4 H161 C16 . .
OX4 H162 C16 . .
OX4 C15 C16 C14 .
OX4 H151 C15 . .
OX4 H152 C15 . .
OX4 C14 C15 C13 .
OX4 H141 C14 . .
OX4 H142 C14 . .
OX4 C13 C14 C12 .
OX4 H131 C13 . .
OX4 H132 C13 . .
OX4 C12 C13 H121 .
OX4 H122 C12 . .
OX4 H121 C12 . .
OX4 O9 C10 N8 .
OX4 N8 O9 C7 .
OX4 C7 N8 C4 .
OX4 H7 C7 . .
OX4 C4 C7 C5 .
OX4 C3 C4 C2 .
OX4 H3 C3 . .
OX4 C2 C3 F2 .
OX4 F2 C2 . .
OX4 C5 C4 C6 .
OX4 H5 C5 . .
OX4 C6 C5 C1 .
OX4 H6 C6 . .
OX4 C1 C6 O1 .
OX4 O1 C1 HO1 .
OX4 HO1 O1 . END
OX4 C1 C2 . ADD
OX4 C11 C12 . 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
OX4 O1 C1 single 1.362 0.020
OX4 HO1 O1 single 0.967 0.020
OX4 C1 C6 double 1.390 0.020
OX4 C1 C2 single 1.487 0.020
OX4 C2 C3 double 1.390 0.020
OX4 F2 C2 single 1.345 0.020
OX4 C3 C4 single 1.390 0.020
OX4 H3 C3 single 1.083 0.020
OX4 C4 C7 single 1.480 0.020
OX4 C5 C4 double 1.390 0.020
OX4 C6 C5 single 1.390 0.020
OX4 H5 C5 single 1.083 0.020
OX4 H6 C6 single 1.083 0.020
OX4 C7 N8 double 1.260 0.020
OX4 H7 C7 single 1.077 0.020
OX4 N8 O9 single 1.255 0.020
OX4 O9 C10 deloc 1.454 0.020
OX4 C10 O10 deloc 1.220 0.020
OX4 C11 C10 single 1.500 0.020
OX4 C11 C12 single 1.524 0.020
OX4 C16 C11 single 1.524 0.020
OX4 H11 C11 single 1.099 0.020
OX4 C12 C13 single 1.524 0.020
OX4 H121 C12 single 1.092 0.020
OX4 H122 C12 single 1.092 0.020
OX4 C13 C14 single 1.524 0.020
OX4 H131 C13 single 1.092 0.020
OX4 H132 C13 single 1.092 0.020
OX4 C14 C15 single 1.524 0.020
OX4 H141 C14 single 1.092 0.020
OX4 H142 C14 single 1.092 0.020
OX4 C15 C16 single 1.524 0.020
OX4 H151 C15 single 1.092 0.020
OX4 H152 C15 single 1.092 0.020
OX4 H161 C16 single 1.092 0.020
OX4 H162 C16 single 1.092 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
OX4 O10 C10 C11 120.500 3.000
OX4 O10 C10 O9 119.000 3.000
OX4 C11 C10 O9 120.000 3.000
OX4 C10 C11 H11 108.810 3.000
OX4 C10 C11 C16 109.470 3.000
OX4 C10 C11 C12 109.470 3.000
OX4 H11 C11 C16 108.340 3.000
OX4 H11 C11 C12 108.340 3.000
OX4 C16 C11 C12 109.470 3.000
OX4 C11 C16 H161 109.470 3.000
OX4 C11 C16 H162 109.470 3.000
OX4 C11 C16 C15 111.000 3.000
OX4 H161 C16 H162 107.900 3.000
OX4 H161 C16 C15 109.470 3.000
OX4 H162 C16 C15 109.470 3.000
OX4 C16 C15 H151 109.470 3.000
OX4 C16 C15 H152 109.470 3.000
OX4 C16 C15 C14 111.000 3.000
OX4 H151 C15 H152 107.900 3.000
OX4 H151 C15 C14 109.470 3.000
OX4 H152 C15 C14 109.470 3.000
OX4 C15 C14 H141 109.470 3.000
OX4 C15 C14 H142 109.470 3.000
OX4 C15 C14 C13 111.000 3.000
OX4 H141 C14 H142 107.900 3.000
OX4 H141 C14 C13 109.470 3.000
OX4 H142 C14 C13 109.470 3.000
OX4 C14 C13 H131 109.470 3.000
OX4 C14 C13 H132 109.470 3.000
OX4 C14 C13 C12 111.000 3.000
OX4 H131 C13 H132 107.900 3.000
OX4 H131 C13 C12 109.470 3.000
OX4 H132 C13 C12 109.470 3.000
OX4 C13 C12 H122 109.470 3.000
OX4 C13 C12 H121 109.470 3.000
OX4 C13 C12 C11 111.000 3.000
OX4 H122 C12 H121 107.900 3.000
OX4 H122 C12 C11 109.470 3.000
OX4 H121 C12 C11 109.470 3.000
OX4 C10 O9 N8 120.000 3.000
OX4 O9 N8 C7 120.000 3.000
OX4 N8 C7 H7 120.000 3.000
OX4 N8 C7 C4 120.000 3.000
OX4 H7 C7 C4 120.000 3.000
OX4 C7 C4 C3 120.000 3.000
OX4 C7 C4 C5 120.000 3.000
OX4 C3 C4 C5 120.000 3.000
OX4 C4 C3 H3 120.000 3.000
OX4 C4 C3 C2 120.000 3.000
OX4 H3 C3 C2 120.000 3.000
OX4 C3 C2 F2 120.000 3.000
OX4 C3 C2 C1 120.000 3.000
OX4 F2 C2 C1 120.000 3.000
OX4 C4 C5 H5 120.000 3.000
OX4 C4 C5 C6 120.000 3.000
OX4 H5 C5 C6 120.000 3.000
OX4 C5 C6 H6 120.000 3.000
OX4 C5 C6 C1 120.000 3.000
OX4 H6 C6 C1 120.000 3.000
OX4 C6 C1 O1 120.000 3.000
OX4 C6 C1 C2 120.000 3.000
OX4 O1 C1 C2 120.000 3.000
OX4 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
OX4 var_1 O10 C10 C11 C16 -31.553 20.000 3
OX4 var_2 C10 C11 C12 C13 180.000 20.000 3
OX4 var_3 C10 C11 C16 C15 180.000 20.000 3
OX4 var_4 C11 C16 C15 C14 -60.000 20.000 3
OX4 var_5 C16 C15 C14 C13 60.000 20.000 3
OX4 var_6 C15 C14 C13 C12 -60.000 20.000 3
OX4 var_7 C14 C13 C12 C11 60.000 20.000 3
OX4 var_8 O10 C10 O9 N8 0.154 20.000 1
OX4 var_9 C10 O9 N8 C7 -179.994 20.000 1
OX4 CONST_1 O9 N8 C7 C4 -179.992 0.000 0
OX4 var_10 N8 C7 C4 C5 -0.029 20.000 1
OX4 CONST_2 C7 C4 C3 C2 180.000 0.000 0
OX4 CONST_3 C4 C3 C2 F2 180.000 0.000 0
OX4 CONST_4 C7 C4 C5 C6 180.000 0.000 0
OX4 CONST_5 C4 C5 C6 C1 0.000 0.000 0
OX4 CONST_6 C5 C6 C1 O1 180.000 0.000 0
OX4 CONST_7 C6 C1 C2 C3 0.000 0.000 0
OX4 var_11 C6 C1 O1 HO1 85.435 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
OX4 chir_01 C11 C10 C12 C16 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
OX4 plan-1 C1 0.020
OX4 plan-1 O1 0.020
OX4 plan-1 C2 0.020
OX4 plan-1 C6 0.020
OX4 plan-1 C3 0.020
OX4 plan-1 C4 0.020
OX4 plan-1 C5 0.020
OX4 plan-1 F2 0.020
OX4 plan-1 H3 0.020
OX4 plan-1 C7 0.020
OX4 plan-1 H5 0.020
OX4 plan-1 H6 0.020
OX4 plan-1 H7 0.020
OX4 plan-2 C7 0.020
OX4 plan-2 C4 0.020
OX4 plan-2 N8 0.020
OX4 plan-2 H7 0.020
OX4 plan-2 O9 0.020
OX4 plan-3 C10 0.020
OX4 plan-3 O9 0.020
OX4 plan-3 O10 0.020
OX4 plan-3 C11 0.020
# ------------------------------------------------------
|
