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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
333 333 '4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_333
#
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
333 H2 H H 0.000 0.020 0.007 -0.021
333 C2 C CR15 0.000 -0.025 -1.019 -0.363
333 NFE N NRD5 0.000 0.711 -1.499 -1.341
333 C5 C CR15 0.000 0.340 -2.816 -1.443
333 H5 H H 0.000 0.756 -3.516 -2.158
333 C4 C CR15 0.000 -0.627 -3.133 -0.519
333 H4 H H 0.000 -1.105 -4.093 -0.369
333 N3 N NR5 0.000 -0.857 -1.970 0.172
333 C11 C CR6 0.000 -1.753 -1.791 1.210
333 C16 C CR16 0.000 -2.536 -2.860 1.648
333 H16 H H 0.000 -2.441 -3.830 1.176
333 C15 C CR16 0.000 -3.440 -2.678 2.694
333 H15 H H 0.000 -4.051 -3.504 3.038
333 C12 C CR16 0.000 -1.875 -0.542 1.818
333 H12 H H 0.000 -1.268 0.288 1.478
333 C13 C CR16 0.000 -2.779 -0.361 2.864
333 H13 H H 0.000 -2.878 0.606 3.340
333 C14 C CR6 0.000 -3.551 -1.431 3.289
333 O17 O O2 0.000 -4.446 -1.252 4.322
333 C21 C CR6 0.000 -5.722 -0.864 3.988
333 N22 N NRD6 0.000 -5.974 -0.694 2.676
333 N26 N NRD6 0.000 -6.585 -0.693 5.007
333 C25 C CR16 0.000 -7.827 -0.311 4.644
333 H25 H H 0.000 -8.563 -0.158 5.423
333 C24 C CR16 0.000 -8.213 -0.104 3.335
333 H24 H H 0.000 -9.216 0.202 3.066
333 C23 C CR6 0.000 -7.232 -0.315 2.398
333 O28 O O2 0.000 -7.540 -0.128 1.061
333 C31 C CR6 0.000 -6.551 -0.342 0.149
333 C36 C CR16 0.000 -5.716 0.712 -0.229
333 H36 H H 0.000 -5.839 1.703 0.190
333 C32 C CR16 0.000 -6.381 -1.623 -0.404
333 H32 H H 0.000 -7.037 -2.430 -0.100
333 C33 C CR16 0.000 -5.374 -1.867 -1.341
333 H33 H H 0.000 -5.235 -2.850 -1.772
333 C34 C CR6 0.000 -4.563 -0.808 -1.698
333 C35 C CR6 0.000 -4.730 0.446 -1.157
333 O37 O O2 0.000 -3.538 -0.854 -2.590
333 C38 C CH2 0.000 -3.075 0.511 -2.550
333 H382 H H 0.000 -3.152 0.914 -3.562
333 H381 H H 0.000 -2.027 0.495 -2.244
333 O39 O O2 0.000 -3.829 1.342 -1.643
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
333 H2 n/a C2 START
333 C2 H2 N3 .
333 NFE C2 C5 .
333 C5 NFE C4 .
333 H5 C5 . .
333 C4 C5 H4 .
333 H4 C4 . .
333 N3 C2 C11 .
333 C11 N3 C12 .
333 C16 C11 C15 .
333 H16 C16 . .
333 C15 C16 H15 .
333 H15 C15 . .
333 C12 C11 C13 .
333 H12 C12 . .
333 C13 C12 C14 .
333 H13 C13 . .
333 C14 C13 O17 .
333 O17 C14 C21 .
333 C21 O17 N26 .
333 N22 C21 . .
333 N26 C21 C25 .
333 C25 N26 C24 .
333 H25 C25 . .
333 C24 C25 C23 .
333 H24 C24 . .
333 C23 C24 O28 .
333 O28 C23 C31 .
333 C31 O28 C32 .
333 C36 C31 H36 .
333 H36 C36 . .
333 C32 C31 C33 .
333 H32 C32 . .
333 C33 C32 C34 .
333 H33 C33 . .
333 C34 C33 O37 .
333 C35 C34 . .
333 O37 C34 C38 .
333 C38 O37 O39 .
333 H382 C38 . .
333 H381 C38 . .
333 O39 C38 . END
333 C36 C35 . ADD
333 C35 O39 . ADD
333 C23 N22 . ADD
333 C14 C15 . ADD
333 N3 C4 . 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
333 C36 C31 double 1.390 0.020
333 C36 C35 single 1.390 0.020
333 H36 C36 single 1.083 0.020
333 C35 O39 single 1.370 0.020
333 C35 C34 double 1.487 0.020
333 O39 C38 single 1.426 0.020
333 C38 O37 single 1.426 0.020
333 H381 C38 single 1.092 0.020
333 H382 C38 single 1.092 0.020
333 O37 C34 single 1.370 0.020
333 C34 C33 single 1.390 0.020
333 C33 C32 double 1.390 0.020
333 H33 C33 single 1.083 0.020
333 C32 C31 single 1.390 0.020
333 H32 C32 single 1.083 0.020
333 C31 O28 single 1.370 0.020
333 O28 C23 single 1.370 0.020
333 C23 C24 double 1.390 0.020
333 C23 N22 single 1.350 0.020
333 N22 C21 double 1.350 0.020
333 C24 C25 single 1.390 0.020
333 H24 C24 single 1.083 0.020
333 C25 N26 double 1.337 0.020
333 H25 C25 single 1.083 0.020
333 N26 C21 single 1.350 0.020
333 C21 O17 single 1.370 0.020
333 O17 C14 single 1.370 0.020
333 C14 C15 double 1.390 0.020
333 C14 C13 single 1.390 0.020
333 C15 C16 single 1.390 0.020
333 H15 C15 single 1.083 0.020
333 C16 C11 double 1.390 0.020
333 H16 C16 single 1.083 0.020
333 C13 C12 double 1.390 0.020
333 H13 C13 single 1.083 0.020
333 C12 C11 single 1.390 0.020
333 H12 C12 single 1.083 0.020
333 C11 N3 single 1.337 0.020
333 N3 C4 single 1.337 0.020
333 N3 C2 single 1.337 0.020
333 C4 C5 double 1.380 0.020
333 H4 C4 single 1.083 0.020
333 C5 NFE single 1.350 0.020
333 H5 C5 single 1.083 0.020
333 NFE C2 double 1.350 0.020
333 C2 H2 single 1.083 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
333 H2 C2 NFE 126.000 3.000
333 H2 C2 N3 126.000 3.000
333 NFE C2 N3 108.000 3.000
333 C2 NFE C5 108.000 3.000
333 NFE C5 H5 126.000 3.000
333 NFE C5 C4 108.000 3.000
333 H5 C5 C4 126.000 3.000
333 C5 C4 H4 126.000 3.000
333 C5 C4 N3 108.000 3.000
333 H4 C4 N3 126.000 3.000
333 C2 N3 C11 108.000 3.000
333 C2 N3 C4 108.000 3.000
333 C11 N3 C4 108.000 3.000
333 N3 C11 C16 132.000 3.000
333 N3 C11 C12 132.000 3.000
333 C16 C11 C12 120.000 3.000
333 C11 C16 H16 120.000 3.000
333 C11 C16 C15 120.000 3.000
333 H16 C16 C15 120.000 3.000
333 C16 C15 H15 120.000 3.000
333 C16 C15 C14 120.000 3.000
333 H15 C15 C14 120.000 3.000
333 C11 C12 H12 120.000 3.000
333 C11 C12 C13 120.000 3.000
333 H12 C12 C13 120.000 3.000
333 C12 C13 H13 120.000 3.000
333 C12 C13 C14 120.000 3.000
333 H13 C13 C14 120.000 3.000
333 C13 C14 O17 120.000 3.000
333 C13 C14 C15 120.000 3.000
333 O17 C14 C15 120.000 3.000
333 C14 O17 C21 120.000 3.000
333 O17 C21 N22 120.000 3.000
333 O17 C21 N26 120.000 3.000
333 N22 C21 N26 120.000 3.000
333 C21 N22 C23 120.000 3.000
333 C21 N26 C25 120.000 3.000
333 N26 C25 H25 120.000 3.000
333 N26 C25 C24 120.000 3.000
333 H25 C25 C24 120.000 3.000
333 C25 C24 H24 120.000 3.000
333 C25 C24 C23 120.000 3.000
333 H24 C24 C23 120.000 3.000
333 C24 C23 O28 120.000 3.000
333 C24 C23 N22 120.000 3.000
333 O28 C23 N22 120.000 3.000
333 C23 O28 C31 120.000 3.000
333 O28 C31 C36 120.000 3.000
333 O28 C31 C32 120.000 3.000
333 C36 C31 C32 120.000 3.000
333 C31 C36 H36 120.000 3.000
333 C31 C36 C35 120.000 3.000
333 H36 C36 C35 120.000 3.000
333 C31 C32 H32 120.000 3.000
333 C31 C32 C33 120.000 3.000
333 H32 C32 C33 120.000 3.000
333 C32 C33 H33 120.000 3.000
333 C32 C33 C34 120.000 3.000
333 H33 C33 C34 120.000 3.000
333 C33 C34 C35 120.000 3.000
333 C33 C34 O37 120.000 3.000
333 C35 C34 O37 120.000 3.000
333 C34 C35 C36 120.000 3.000
333 C34 C35 O39 120.000 3.000
333 C36 C35 O39 120.000 3.000
333 C34 O37 C38 120.000 3.000
333 O37 C38 H382 109.470 3.000
333 O37 C38 H381 109.470 3.000
333 O37 C38 O39 109.500 3.000
333 H382 C38 H381 107.900 3.000
333 H382 C38 O39 109.470 3.000
333 H381 C38 O39 109.470 3.000
333 C38 O39 C35 120.000 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
333 CONST_1 H2 C2 NFE C5 180.000 0.000 0
333 CONST_2 C2 NFE C5 C4 0.000 0.000 0
333 CONST_3 NFE C5 C4 N3 0.000 0.000 0
333 CONST_4 H2 C2 N3 C11 0.000 0.000 0
333 CONST_5 C2 N3 C4 C5 0.000 0.000 0
333 var_1 C2 N3 C11 C12 0.059 20.000 1
333 CONST_6 N3 C11 C16 C15 180.000 0.000 0
333 CONST_7 C11 C16 C15 C14 0.000 0.000 0
333 CONST_8 N3 C11 C12 C13 180.000 0.000 0
333 CONST_9 C11 C12 C13 C14 0.000 0.000 0
333 CONST_10 C12 C13 C14 O17 180.000 0.000 0
333 CONST_11 C13 C14 C15 C16 0.000 0.000 0
333 var_2 C13 C14 O17 C21 89.959 20.000 1
333 var_3 C14 O17 C21 N26 -179.998 20.000 1
333 CONST_12 O17 C21 N22 C23 180.000 0.000 0
333 CONST_13 O17 C21 N26 C25 180.000 0.000 0
333 CONST_14 C21 N26 C25 C24 0.000 0.000 0
333 CONST_15 N26 C25 C24 C23 0.000 0.000 0
333 CONST_16 C25 C24 C23 O28 180.000 0.000 0
333 CONST_17 C24 C23 N22 C21 0.000 0.000 0
333 var_4 C24 C23 O28 C31 179.975 20.000 1
333 var_5 C23 O28 C31 C32 90.025 20.000 1
333 CONST_18 O28 C31 C36 C35 180.000 0.000 0
333 CONST_19 C31 C36 C35 C34 0.000 0.000 0
333 CONST_20 O28 C31 C32 C33 180.000 0.000 0
333 CONST_21 C31 C32 C33 C34 0.000 0.000 0
333 CONST_22 C32 C33 C34 O37 180.000 0.000 0
333 CONST_23 C33 C34 C35 C36 0.000 0.000 0
333 var_6 C34 C35 O39 C38 0.000 20.000 1
333 var_7 C33 C34 O37 C38 180.000 20.000 1
333 var_8 C34 O37 C38 O39 0.000 20.000 1
333 var_9 O37 C38 O39 C35 0.000 20.000 1
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
333 plan-1 C36 0.020
333 plan-1 C35 0.020
333 plan-1 C31 0.020
333 plan-1 H36 0.020
333 plan-1 C34 0.020
333 plan-1 C33 0.020
333 plan-1 C32 0.020
333 plan-1 O39 0.020
333 plan-1 O37 0.020
333 plan-1 H33 0.020
333 plan-1 H32 0.020
333 plan-1 O28 0.020
333 plan-2 C23 0.020
333 plan-2 O28 0.020
333 plan-2 N22 0.020
333 plan-2 C24 0.020
333 plan-2 C25 0.020
333 plan-2 N26 0.020
333 plan-2 C21 0.020
333 plan-2 H24 0.020
333 plan-2 H25 0.020
333 plan-2 O17 0.020
333 plan-3 C14 0.020
333 plan-3 O17 0.020
333 plan-3 C15 0.020
333 plan-3 C13 0.020
333 plan-3 C16 0.020
333 plan-3 C12 0.020
333 plan-3 C11 0.020
333 plan-3 H15 0.020
333 plan-3 H16 0.020
333 plan-3 H13 0.020
333 plan-3 H12 0.020
333 plan-3 N3 0.020
333 plan-4 N3 0.020
333 plan-4 C11 0.020
333 plan-4 C4 0.020
333 plan-4 C2 0.020
333 plan-4 C5 0.020
333 plan-4 NFE 0.020
333 plan-4 H4 0.020
333 plan-4 H5 0.020
333 plan-4 H2 0.020
# ------------------------------------------------------
|
