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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
X0U X0U '6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]B' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X0U
#
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
X0U N2 N NH2 0.000 0.000 0.000 0.000
X0U H21N H H 0.000 0.403 -0.931 -0.030
X0U H22N H H 0.000 0.619 0.804 0.026
X0U C9 C CR5 0.000 -1.370 0.170 0.005
X0U N1 N NRD5 0.000 -2.231 -0.789 -0.025
X0U S S S2 0.000 -2.189 1.725 0.053
X0U C7 C CR56 0.000 -3.755 0.918 0.028
X0U C8 C CR16 0.000 -5.050 1.430 0.044
X0U H8 H H 0.000 -5.205 2.502 0.076
X0U C2 C CR6 0.000 -6.138 0.579 0.019
X0U O2 O O2 0.000 -7.395 1.103 0.042
X0U C3 C CH2 0.000 -8.461 0.235 -0.361
X0U H32C H H 0.000 -8.439 0.093 -1.444
X0U H31C H H 0.000 -9.423 0.663 -0.071
X0U C6 C CR56 0.000 -3.540 -0.462 -0.015
X0U C5 C CR16 0.000 -4.663 -1.317 -0.043
X0U H5 H H 0.000 -4.519 -2.389 -0.079
X0U C1 C CR6 0.000 -5.939 -0.800 -0.026
X0U O1 O O2 0.000 -7.003 -1.652 -0.060
X0U C4 C CH2 0.000 -8.269 -1.118 0.338
X0U H42C H H 0.000 -8.292 -0.976 1.420
X0U H41C H H 0.000 -9.072 -1.798 0.044
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
X0U N2 n/a C9 START
X0U H21N N2 . .
X0U H22N N2 . .
X0U C9 N2 S .
X0U N1 C9 . .
X0U S C9 C7 .
X0U C7 S C6 .
X0U C8 C7 C2 .
X0U H8 C8 . .
X0U C2 C8 O2 .
X0U O2 C2 C3 .
X0U C3 O2 H31C .
X0U H32C C3 . .
X0U H31C C3 . .
X0U C6 C7 C5 .
X0U C5 C6 C1 .
X0U H5 C5 . .
X0U C1 C5 O1 .
X0U O1 C1 C4 .
X0U C4 O1 H41C .
X0U H42C C4 . .
X0U H41C C4 . END
X0U N1 C6 . ADD
X0U C1 C2 . ADD
X0U C3 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
X0U N1 C6 single 1.350 0.020
X0U N1 C9 double 1.350 0.020
X0U C9 N2 single 1.355 0.020
X0U C1 C2 single 1.487 0.020
X0U C1 C5 double 1.390 0.020
X0U O1 C1 single 1.370 0.020
X0U C2 C8 double 1.390 0.020
X0U O2 C2 single 1.370 0.020
X0U C3 C4 single 1.524 0.020
X0U C3 O2 single 1.426 0.020
X0U C4 O1 single 1.426 0.020
X0U C5 C6 single 1.390 0.020
X0U C6 C7 double 1.490 0.020
X0U C8 C7 single 1.390 0.020
X0U C7 S single 1.695 0.020
X0U S C9 single 1.745 0.020
X0U H21N N2 single 1.010 0.020
X0U H22N N2 single 1.010 0.020
X0U H5 C5 single 1.083 0.020
X0U H8 C8 single 1.083 0.020
X0U H31C C3 single 1.092 0.020
X0U H32C C3 single 1.092 0.020
X0U H41C C4 single 1.092 0.020
X0U H42C C4 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
X0U H21N N2 H22N 120.000 3.000
X0U H21N N2 C9 120.000 3.000
X0U H22N N2 C9 120.000 3.000
X0U N2 C9 N1 108.000 3.000
X0U N2 C9 S 108.000 3.000
X0U N1 C9 S 108.000 3.000
X0U C9 N1 C6 108.000 3.000
X0U C9 S C7 90.480 3.000
X0U S C7 C8 120.000 3.000
X0U S C7 C6 120.000 3.000
X0U C8 C7 C6 120.000 3.000
X0U C7 C8 H8 120.000 3.000
X0U C7 C8 C2 120.000 3.000
X0U H8 C8 C2 120.000 3.000
X0U C8 C2 O2 120.000 3.000
X0U C8 C2 C1 120.000 3.000
X0U O2 C2 C1 120.000 3.000
X0U C2 O2 C3 120.000 3.000
X0U O2 C3 H32C 109.470 3.000
X0U O2 C3 H31C 109.470 3.000
X0U O2 C3 C4 109.470 3.000
X0U H32C C3 H31C 107.900 3.000
X0U H32C C3 C4 109.470 3.000
X0U H31C C3 C4 109.470 3.000
X0U C7 C6 C5 120.000 3.000
X0U C7 C6 N1 108.000 3.000
X0U C5 C6 N1 132.000 3.000
X0U C6 C5 H5 120.000 3.000
X0U C6 C5 C1 120.000 3.000
X0U H5 C5 C1 120.000 3.000
X0U C5 C1 O1 120.000 3.000
X0U C5 C1 C2 120.000 3.000
X0U O1 C1 C2 120.000 3.000
X0U C1 O1 C4 120.000 3.000
X0U O1 C4 H42C 109.470 3.000
X0U O1 C4 H41C 109.470 3.000
X0U O1 C4 C3 109.470 3.000
X0U H42C C4 H41C 107.900 3.000
X0U H42C C4 C3 109.470 3.000
X0U H41C C4 C3 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
X0U CONST_1 H22N N2 C9 S 0.096 0.000 0
X0U CONST_2 N2 C9 N1 C6 180.000 0.000 0
X0U CONST_3 C9 N1 C6 C7 0.000 0.000 0
X0U CONST_4 N2 C9 S C7 180.000 0.000 0
X0U CONST_5 C9 S C7 C6 0.000 0.000 0
X0U CONST_6 S C7 C8 C2 180.000 0.000 0
X0U CONST_7 C7 C8 C2 O2 180.000 0.000 0
X0U var_1 C8 C2 O2 C3 150.000 20.000 1
X0U var_2 C2 O2 C3 C4 60.000 20.000 1
X0U var_3 O2 C3 C4 O1 -60.000 20.000 3
X0U CONST_8 S C7 C6 C5 180.000 0.000 0
X0U CONST_9 C7 C6 C5 C1 0.000 0.000 0
X0U CONST_10 C6 C5 C1 O1 180.000 0.000 0
X0U CONST_11 C5 C1 C2 C8 0.000 0.000 0
X0U var_4 C5 C1 O1 C4 150.000 20.000 1
X0U var_5 C1 O1 C4 C3 60.000 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
X0U plan-1 N1 0.020
X0U plan-1 C6 0.020
X0U plan-1 C9 0.020
X0U plan-1 S 0.020
X0U plan-1 C5 0.020
X0U plan-1 C7 0.020
X0U plan-1 C8 0.020
X0U plan-1 C2 0.020
X0U plan-1 H8 0.020
X0U plan-1 N2 0.020
X0U plan-1 C1 0.020
X0U plan-1 O1 0.020
X0U plan-1 O2 0.020
X0U plan-1 H5 0.020
X0U plan-1 H21N 0.020
X0U plan-1 H22N 0.020
X0U plan-2 N2 0.020
X0U plan-2 C9 0.020
X0U plan-2 H21N 0.020
X0U plan-2 H22N 0.020
# ------------------------------------------------------
|
