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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
272 272 '4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)B' non-polymer 27 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_272
#
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
272 O24 O OH1 0.000 0.000 0.000 0.000
272 H24 H H 0.000 0.306 -0.197 -0.896
272 C1 C CR6 0.000 -1.357 -0.030 0.030
272 C6 C CR16 0.000 -2.080 1.133 -0.224
272 H6 H H 0.000 -1.556 2.055 -0.445
272 C5 C CR16 0.000 -3.445 1.118 -0.195
272 H5 H H 0.000 -4.002 2.027 -0.389
272 C4 C CR56 0.000 -4.122 -0.070 0.084
272 C12 C CR5 0.000 -5.547 -0.424 0.196
272 N11 N NRD5 0.000 -5.606 -1.696 0.489
272 O10 O O2 0.000 -4.298 -2.222 0.586
272 C3 C CR56 0.000 -3.400 -1.245 0.346
272 C2 C CR16 0.000 -2.012 -1.215 0.315
272 H2 H H 0.000 -1.445 -2.115 0.513
272 C13 C CR6 0.000 -6.697 0.489 0.007
272 C18 C CR16 0.000 -6.643 1.794 0.497
272 H18 H H 0.000 -5.759 2.141 1.017
272 C17 C CR16 0.000 -7.716 2.641 0.319
272 H17 H H 0.000 -7.673 3.653 0.701
272 C16 C CR6 0.000 -8.851 2.200 -0.350
272 O22 O OH1 0.000 -9.905 3.040 -0.522
272 H22 H H 0.000 -9.799 3.522 -1.353
272 C15 C CR16 0.000 -8.916 0.903 -0.837
272 H15 H H 0.000 -9.806 0.561 -1.350
272 C14 C CR6 0.000 -7.841 0.045 -0.666
272 O23 O OH1 0.000 -7.901 -1.224 -1.147
272 H23 H H 0.000 -8.270 -1.807 -0.470
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
272 O24 n/a C1 START
272 H24 O24 . .
272 C1 O24 C6 .
272 C6 C1 C5 .
272 H6 C6 . .
272 C5 C6 C4 .
272 H5 C5 . .
272 C4 C5 C12 .
272 C12 C4 C13 .
272 N11 C12 O10 .
272 O10 N11 C3 .
272 C3 O10 C2 .
272 C2 C3 H2 .
272 H2 C2 . .
272 C13 C12 C18 .
272 C18 C13 C17 .
272 H18 C18 . .
272 C17 C18 C16 .
272 H17 C17 . .
272 C16 C17 C15 .
272 O22 C16 H22 .
272 H22 O22 . .
272 C15 C16 C14 .
272 H15 C15 . .
272 C14 C15 O23 .
272 O23 C14 H23 .
272 H23 O23 . END
272 C1 C2 . ADD
272 C3 C4 . ADD
272 C13 C14 . 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
272 C1 C2 double 1.390 0.020
272 C6 C1 single 1.390 0.020
272 C1 O24 single 1.362 0.020
272 C2 C3 single 1.390 0.020
272 H2 C2 single 1.083 0.020
272 C3 C4 double 1.490 0.020
272 C3 O10 single 1.329 0.020
272 C4 C5 single 1.390 0.020
272 C12 C4 single 1.490 0.020
272 C5 C6 double 1.390 0.020
272 H5 C5 single 1.083 0.020
272 H6 C6 single 1.083 0.020
272 O10 N11 single 1.337 0.020
272 N11 C12 double 1.350 0.020
272 C13 C12 single 1.490 0.020
272 C13 C14 double 1.487 0.020
272 C18 C13 single 1.390 0.020
272 C14 C15 single 1.390 0.020
272 O23 C14 single 1.362 0.020
272 C15 C16 double 1.390 0.020
272 H15 C15 single 1.083 0.020
272 C16 C17 single 1.390 0.020
272 O22 C16 single 1.362 0.020
272 C17 C18 double 1.390 0.020
272 H17 C17 single 1.083 0.020
272 H18 C18 single 1.083 0.020
272 H22 O22 single 0.967 0.020
272 H23 O23 single 0.967 0.020
272 H24 O24 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
272 H24 O24 C1 109.470 3.000
272 O24 C1 C6 120.000 3.000
272 O24 C1 C2 120.000 3.000
272 C6 C1 C2 120.000 3.000
272 C1 C6 H6 120.000 3.000
272 C1 C6 C5 120.000 3.000
272 H6 C6 C5 120.000 3.000
272 C6 C5 H5 120.000 3.000
272 C6 C5 C4 120.000 3.000
272 H5 C5 C4 120.000 3.000
272 C5 C4 C12 126.000 3.000
272 C5 C4 C3 120.000 3.000
272 C12 C4 C3 108.000 3.000
272 C4 C12 N11 108.000 3.000
272 C4 C12 C13 126.000 3.000
272 N11 C12 C13 126.000 3.000
272 C12 N11 O10 108.000 3.000
272 N11 O10 C3 120.000 3.000
272 O10 C3 C2 120.000 3.000
272 O10 C3 C4 120.000 3.000
272 C2 C3 C4 120.000 3.000
272 C3 C2 H2 120.000 3.000
272 C3 C2 C1 120.000 3.000
272 H2 C2 C1 120.000 3.000
272 C12 C13 C18 120.000 3.000
272 C12 C13 C14 120.000 3.000
272 C18 C13 C14 120.000 3.000
272 C13 C18 H18 120.000 3.000
272 C13 C18 C17 120.000 3.000
272 H18 C18 C17 120.000 3.000
272 C18 C17 H17 120.000 3.000
272 C18 C17 C16 120.000 3.000
272 H17 C17 C16 120.000 3.000
272 C17 C16 O22 120.000 3.000
272 C17 C16 C15 120.000 3.000
272 O22 C16 C15 120.000 3.000
272 C16 O22 H22 109.470 3.000
272 C16 C15 H15 120.000 3.000
272 C16 C15 C14 120.000 3.000
272 H15 C15 C14 120.000 3.000
272 C15 C14 O23 120.000 3.000
272 C15 C14 C13 120.000 3.000
272 O23 C14 C13 120.000 3.000
272 C14 O23 H23 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
272 var_1 H24 O24 C1 C6 -90.001 20.000 1
272 CONST_1 O24 C1 C2 C3 180.000 0.000 0
272 CONST_2 O24 C1 C6 C5 180.000 0.000 0
272 CONST_3 C1 C6 C5 C4 0.000 0.000 0
272 CONST_4 C6 C5 C4 C12 180.000 0.000 0
272 CONST_5 C5 C4 C12 C13 0.000 0.000 0
272 CONST_6 C4 C12 N11 O10 0.000 0.000 0
272 CONST_7 C12 N11 O10 C3 0.000 0.000 0
272 CONST_8 N11 O10 C3 C2 180.000 0.000 0
272 CONST_9 O10 C3 C4 C5 180.000 0.000 0
272 CONST_10 O10 C3 C2 C1 180.000 0.000 0
272 var_2 C4 C12 C13 C18 -39.926 20.000 1
272 CONST_11 C12 C13 C14 C15 180.000 0.000 0
272 CONST_12 C12 C13 C18 C17 180.000 0.000 0
272 CONST_13 C13 C18 C17 C16 0.000 0.000 0
272 CONST_14 C18 C17 C16 C15 0.000 0.000 0
272 var_3 C17 C16 O22 H22 90.006 20.000 1
272 CONST_15 C17 C16 C15 C14 0.000 0.000 0
272 CONST_16 C16 C15 C14 O23 180.000 0.000 0
272 var_4 C15 C14 O23 H23 -89.727 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
272 plan-1 C1 0.020
272 plan-1 C2 0.020
272 plan-1 C6 0.020
272 plan-1 O24 0.020
272 plan-1 C5 0.020
272 plan-1 C3 0.020
272 plan-1 H2 0.020
272 plan-1 C4 0.020
272 plan-1 O10 0.020
272 plan-1 N11 0.020
272 plan-1 C12 0.020
272 plan-1 H5 0.020
272 plan-1 H6 0.020
272 plan-1 C13 0.020
272 plan-2 C13 0.020
272 plan-2 C12 0.020
272 plan-2 C14 0.020
272 plan-2 C18 0.020
272 plan-2 C15 0.020
272 plan-2 C16 0.020
272 plan-2 C17 0.020
272 plan-2 O23 0.020
272 plan-2 H15 0.020
272 plan-2 O22 0.020
272 plan-2 H17 0.020
272 plan-2 H18 0.020
# ------------------------------------------------------
|
