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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
OAL OAL '(1,8-DIHYDROXY-9,10-DIOXO-9,10-DIHYD' non-polymer 31 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAL
#
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
OAL O6 O O 0.000 0.000 0.000 0.000
OAL C10 C CR6 0.000 -1.188 -0.053 -0.256
OAL C3 C CR66 0.000 -1.649 0.073 -1.654
OAL C2 C CR16 0.000 -0.732 0.256 -2.682
OAL HC2 H H 0.000 0.327 0.306 -2.460
OAL C9 C CR66 0.000 -2.171 -0.248 0.829
OAL C14 C CR16 0.000 -1.746 -0.368 2.147
OAL HC14 H H 0.000 -0.690 -0.320 2.381
OAL C13 C CR16 0.000 -2.673 -0.549 3.161
OAL HC13 H H 0.000 -2.336 -0.642 4.186
OAL C12 C CR6 0.000 -4.022 -0.611 2.875
OAL C15 C CH2 0.000 -5.016 -0.808 3.990
OAL H151 H H 0.000 -4.552 -1.387 4.792
OAL H152 H H 0.000 -5.886 -1.347 3.610
OAL C16 C C 0.000 -5.446 0.534 4.522
OAL O4 O OC -0.500 -6.274 0.599 5.458
OAL O5 O OC -0.500 -4.976 1.582 4.028
OAL C11 C CR6 0.000 -4.468 -0.499 1.561
OAL O3 O OH1 0.000 -5.793 -0.566 1.285
OAL HO3 H H 0.000 -6.039 -1.486 1.115
OAL C8 C CR66 0.000 -3.543 -0.311 0.529
OAL C7 C CR6 0.000 -4.004 -0.183 -0.865
OAL O2 O O 0.000 -5.192 -0.237 -1.121
OAL C4 C CR66 0.000 -3.023 0.009 -1.949
OAL C5 C CR6 0.000 -3.452 0.132 -3.274
OAL O1 O OH1 0.000 -4.773 0.073 -3.570
OAL HO1 H H 0.000 -5.022 -0.844 -3.745
OAL C6 C CR16 0.000 -2.515 0.315 -4.287
OAL HC6 H H 0.000 -2.846 0.411 -5.314
OAL C1 C CR16 0.000 -1.170 0.375 -3.992
OAL HC1 H H 0.000 -0.450 0.517 -4.789
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
OAL O6 n/a C10 START
OAL C10 O6 C9 .
OAL C3 C10 C2 .
OAL C2 C3 HC2 .
OAL HC2 C2 . .
OAL C9 C10 C14 .
OAL C14 C9 C13 .
OAL HC14 C14 . .
OAL C13 C14 C12 .
OAL HC13 C13 . .
OAL C12 C13 C11 .
OAL C15 C12 C16 .
OAL H151 C15 . .
OAL H152 C15 . .
OAL C16 C15 O5 .
OAL O4 C16 . .
OAL O5 C16 . .
OAL C11 C12 C8 .
OAL O3 C11 HO3 .
OAL HO3 O3 . .
OAL C8 C11 C7 .
OAL C7 C8 C4 .
OAL O2 C7 . .
OAL C4 C7 C5 .
OAL C5 C4 C6 .
OAL O1 C5 HO1 .
OAL HO1 O1 . .
OAL C6 C5 C1 .
OAL HC6 C6 . .
OAL C1 C6 HC1 .
OAL HC1 C1 . END
OAL C1 C2 . ADD
OAL C3 C4 . ADD
OAL C8 C9 . 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
OAL C1 C2 double 1.390 0.020
OAL C1 C6 single 1.390 0.020
OAL HC1 C1 single 1.083 0.020
OAL C2 C3 single 1.390 0.020
OAL HC2 C2 single 1.083 0.020
OAL C3 C4 double 1.490 0.020
OAL C3 C10 single 1.490 0.020
OAL C5 C4 single 1.490 0.020
OAL C4 C7 single 1.490 0.020
OAL C6 C5 double 1.390 0.020
OAL O1 C5 single 1.362 0.020
OAL HC6 C6 single 1.083 0.020
OAL C7 C8 single 1.490 0.020
OAL O2 C7 double 1.250 0.020
OAL C8 C9 double 1.490 0.020
OAL C8 C11 single 1.490 0.020
OAL C9 C10 single 1.490 0.020
OAL C14 C9 single 1.390 0.020
OAL C10 O6 double 1.250 0.020
OAL C11 C12 double 1.487 0.020
OAL O3 C11 single 1.362 0.020
OAL C12 C13 single 1.390 0.020
OAL C15 C12 single 1.511 0.020
OAL C13 C14 double 1.390 0.020
OAL HC13 C13 single 1.083 0.020
OAL HC14 C14 single 1.083 0.020
OAL C16 C15 single 1.510 0.020
OAL H151 C15 single 1.092 0.020
OAL H152 C15 single 1.092 0.020
OAL O5 C16 deloc 1.250 0.020
OAL O4 C16 deloc 1.250 0.020
OAL HO1 O1 single 0.967 0.020
OAL HO3 O3 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
OAL O6 C10 C3 120.000 3.000
OAL O6 C10 C9 120.000 3.000
OAL C3 C10 C9 120.000 3.000
OAL C10 C3 C2 120.000 3.000
OAL C10 C3 C4 120.000 3.000
OAL C2 C3 C4 120.000 3.000
OAL C3 C2 HC2 120.000 3.000
OAL C3 C2 C1 120.000 3.000
OAL HC2 C2 C1 120.000 3.000
OAL C10 C9 C14 120.000 3.000
OAL C10 C9 C8 120.000 3.000
OAL C14 C9 C8 120.000 3.000
OAL C9 C14 HC14 120.000 3.000
OAL C9 C14 C13 120.000 3.000
OAL HC14 C14 C13 120.000 3.000
OAL C14 C13 HC13 120.000 3.000
OAL C14 C13 C12 120.000 3.000
OAL HC13 C13 C12 120.000 3.000
OAL C13 C12 C15 120.000 3.000
OAL C13 C12 C11 120.000 3.000
OAL C15 C12 C11 120.000 3.000
OAL C12 C15 H151 109.470 3.000
OAL C12 C15 H152 109.470 3.000
OAL C12 C15 C16 109.470 3.000
OAL H151 C15 H152 107.900 3.000
OAL H151 C15 C16 109.470 3.000
OAL H152 C15 C16 109.470 3.000
OAL C15 C16 O4 118.500 3.000
OAL C15 C16 O5 118.500 3.000
OAL O4 C16 O5 123.000 3.000
OAL C12 C11 O3 120.000 3.000
OAL C12 C11 C8 120.000 3.000
OAL O3 C11 C8 120.000 3.000
OAL C11 O3 HO3 109.470 3.000
OAL C11 C8 C7 120.000 3.000
OAL C11 C8 C9 120.000 3.000
OAL C7 C8 C9 120.000 3.000
OAL C8 C7 O2 120.000 3.000
OAL C8 C7 C4 120.000 3.000
OAL O2 C7 C4 120.000 3.000
OAL C7 C4 C5 120.000 3.000
OAL C7 C4 C3 120.000 3.000
OAL C5 C4 C3 120.000 3.000
OAL C4 C5 O1 120.000 3.000
OAL C4 C5 C6 120.000 3.000
OAL O1 C5 C6 120.000 3.000
OAL C5 O1 HO1 109.470 3.000
OAL C5 C6 HC6 120.000 3.000
OAL C5 C6 C1 120.000 3.000
OAL HC6 C6 C1 120.000 3.000
OAL C6 C1 HC1 120.000 3.000
OAL C6 C1 C2 120.000 3.000
OAL HC1 C1 C2 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
OAL CONST_1 O6 C10 C3 C2 0.000 0.000 0
OAL CONST_2 C10 C3 C4 C7 0.000 0.000 0
OAL CONST_3 C10 C3 C2 C1 180.000 0.000 0
OAL CONST_4 O6 C10 C9 C14 0.000 0.000 0
OAL CONST_5 C10 C9 C14 C13 180.000 0.000 0
OAL CONST_6 C9 C14 C13 C12 0.000 0.000 0
OAL CONST_7 C14 C13 C12 C11 0.000 0.000 0
OAL var_1 C13 C12 C15 C16 90.009 20.000 2
OAL var_2 C12 C15 C16 O5 0.000 20.000 3
OAL CONST_8 C13 C12 C11 C8 0.000 0.000 0
OAL var_3 C12 C11 O3 HO3 -90.290 20.000 1
OAL CONST_9 C12 C11 C8 C7 180.000 0.000 0
OAL CONST_10 C11 C8 C9 C10 180.000 0.000 0
OAL CONST_11 C11 C8 C7 C4 180.000 0.000 0
OAL CONST_12 C8 C7 C4 C5 180.000 0.000 0
OAL CONST_13 C7 C4 C5 C6 180.000 0.000 0
OAL var_4 C4 C5 O1 HO1 -89.986 20.000 1
OAL CONST_14 C4 C5 C6 C1 0.000 0.000 0
OAL CONST_15 C5 C6 C1 C2 0.000 0.000 0
OAL CONST_16 C6 C1 C2 C3 0.000 0.000 0
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
OAL plan-1 C1 0.020
OAL plan-1 C2 0.020
OAL plan-1 C6 0.020
OAL plan-1 HC1 0.020
OAL plan-1 C5 0.020
OAL plan-1 C3 0.020
OAL plan-1 HC2 0.020
OAL plan-1 C4 0.020
OAL plan-1 C10 0.020
OAL plan-1 C7 0.020
OAL plan-1 O1 0.020
OAL plan-1 HC6 0.020
OAL plan-1 C8 0.020
OAL plan-1 O2 0.020
OAL plan-1 C9 0.020
OAL plan-1 C11 0.020
OAL plan-1 C12 0.020
OAL plan-1 C13 0.020
OAL plan-1 C14 0.020
OAL plan-1 O6 0.020
OAL plan-1 O3 0.020
OAL plan-1 C15 0.020
OAL plan-1 HC13 0.020
OAL plan-1 HC14 0.020
OAL plan-2 C16 0.020
OAL plan-2 C15 0.020
OAL plan-2 O5 0.020
OAL plan-2 O4 0.020
# ------------------------------------------------------
|
