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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
REF REF '2,3,7,8-tetrahydroxychromeno[5,4,3-c' non-polymer 28 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REF
#
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
REF O24 O O -0.500 0.000 0.000 0.000
REF C6 C CR6 0.000 -1.126 -0.045 0.543
REF O5 O O2 -0.500 -1.251 -0.488 1.707
REF C1 C CR66 0.000 -2.320 0.420 -0.179
REF C14 C CR16 0.000 -2.299 1.305 -1.249
REF H14 H H 0.000 -1.363 1.728 -1.593
REF C15 C CR6 0.000 -3.493 1.639 -1.872
REF O23 O OH1 0.000 -3.470 2.500 -2.925
REF HO23 H H 0.000 -3.363 2.002 -3.746
REF C16 C CR6 0.000 -4.715 1.116 -1.448
REF O22 O OH1 0.000 -5.860 1.462 -2.092
REF HO22 H H 0.000 -6.237 2.250 -1.677
REF C11 C CR66 0.000 -4.763 0.241 -0.368
REF C2 C CR66 0.000 -3.561 -0.096 0.251
REF O12 O O2 -0.500 -5.926 -0.353 0.159
REF C13 C CR6 0.000 -5.900 -1.419 0.813
REF O21 O O -0.500 -6.837 -2.243 0.720
REF C7 C CR66 0.000 -4.754 -1.691 1.695
REF C3 C CR66 0.000 -3.550 -1.019 1.392
REF C8 C CR16 0.000 -4.777 -2.568 2.772
REF H8 H H 0.000 -5.689 -3.087 3.037
REF C9 C CR6 0.000 -3.616 -2.769 3.504
REF O20 O OH1 0.000 -3.637 -3.632 4.555
REF HO20 H H 0.000 -3.410 -4.520 4.247
REF C10 C CR6 0.000 -2.426 -2.110 3.191
REF C4 C CR66 0.000 -2.382 -1.215 2.125
REF O19 O OH1 0.000 -1.309 -2.342 3.927
REF HO19 H H 0.000 -1.273 -1.717 4.663
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
REF O24 n/a C6 START
REF C6 O24 C1 .
REF O5 C6 . .
REF C1 C6 C14 .
REF C14 C1 C15 .
REF H14 C14 . .
REF C15 C14 C16 .
REF O23 C15 HO23 .
REF HO23 O23 . .
REF C16 C15 C11 .
REF O22 C16 HO22 .
REF HO22 O22 . .
REF C11 C16 O12 .
REF C2 C11 . .
REF O12 C11 C13 .
REF C13 O12 C7 .
REF O21 C13 . .
REF C7 C13 C8 .
REF C3 C7 . .
REF C8 C7 C9 .
REF H8 C8 . .
REF C9 C8 C10 .
REF O20 C9 HO20 .
REF HO20 O20 . .
REF C10 C9 O19 .
REF C4 C10 . .
REF O19 C10 HO19 .
REF HO19 O19 . END
REF C1 C2 . ADD
REF C2 C3 . ADD
REF C3 C4 . ADD
REF C4 O5 . 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
REF C1 C2 double 1.490 0.020
REF C1 C6 single 1.490 0.020
REF C14 C1 single 1.390 0.020
REF C2 C3 single 1.490 0.020
REF C2 C11 single 1.490 0.020
REF C3 C4 double 1.490 0.020
REF C3 C7 single 1.490 0.020
REF C4 O5 single 1.370 0.020
REF C4 C10 single 1.490 0.020
REF O5 C6 deloc 1.370 0.020
REF C6 O24 deloc 1.250 0.020
REF C8 C7 double 1.390 0.020
REF C7 C13 single 1.490 0.020
REF C9 C8 single 1.390 0.020
REF C10 C9 double 1.487 0.020
REF O20 C9 single 1.362 0.020
REF O19 C10 single 1.362 0.020
REF O12 C11 single 1.370 0.020
REF C11 C16 double 1.490 0.020
REF C13 O12 deloc 1.370 0.020
REF O21 C13 deloc 1.250 0.020
REF C15 C14 double 1.390 0.020
REF C16 C15 single 1.487 0.020
REF O23 C15 single 1.362 0.020
REF O22 C16 single 1.362 0.020
REF H8 C8 single 1.083 0.020
REF H14 C14 single 1.083 0.020
REF HO19 O19 single 0.967 0.020
REF HO20 O20 single 0.967 0.020
REF HO22 O22 single 0.967 0.020
REF HO23 O23 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
REF O24 C6 O5 120.000 3.000
REF O24 C6 C1 120.000 3.000
REF O5 C6 C1 120.000 3.000
REF C6 O5 C4 120.000 3.000
REF C6 C1 C14 120.000 3.000
REF C6 C1 C2 120.000 3.000
REF C14 C1 C2 120.000 3.000
REF C1 C14 H14 120.000 3.000
REF C1 C14 C15 120.000 3.000
REF H14 C14 C15 120.000 3.000
REF C14 C15 O23 120.000 3.000
REF C14 C15 C16 120.000 3.000
REF O23 C15 C16 120.000 3.000
REF C15 O23 HO23 109.470 3.000
REF C15 C16 O22 120.000 3.000
REF C15 C16 C11 120.000 3.000
REF O22 C16 C11 120.000 3.000
REF C16 O22 HO22 109.470 3.000
REF C16 C11 C2 120.000 3.000
REF C16 C11 O12 120.000 3.000
REF C2 C11 O12 120.000 3.000
REF C11 C2 C1 120.000 3.000
REF C11 C2 C3 120.000 3.000
REF C1 C2 C3 120.000 3.000
REF C11 O12 C13 120.000 3.000
REF O12 C13 O21 120.000 3.000
REF O12 C13 C7 120.000 3.000
REF O21 C13 C7 120.000 3.000
REF C13 C7 C3 120.000 3.000
REF C13 C7 C8 120.000 3.000
REF C3 C7 C8 120.000 3.000
REF C7 C3 C2 120.000 3.000
REF C7 C3 C4 120.000 3.000
REF C2 C3 C4 120.000 3.000
REF C7 C8 H8 120.000 3.000
REF C7 C8 C9 120.000 3.000
REF H8 C8 C9 120.000 3.000
REF C8 C9 O20 120.000 3.000
REF C8 C9 C10 120.000 3.000
REF O20 C9 C10 120.000 3.000
REF C9 O20 HO20 109.470 3.000
REF C9 C10 C4 120.000 3.000
REF C9 C10 O19 120.000 3.000
REF C4 C10 O19 120.000 3.000
REF C10 C4 C3 120.000 3.000
REF C10 C4 O5 120.000 3.000
REF C3 C4 O5 120.000 3.000
REF C10 O19 HO19 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
REF CONST_1 O24 C6 O5 C4 -150.000 0.000 0
REF CONST_2 O24 C6 C1 C14 -30.000 0.000 0
REF CONST_3 C6 C1 C2 C11 180.000 0.000 0
REF CONST_4 C6 C1 C14 C15 180.000 0.000 0
REF CONST_5 C1 C14 C15 C16 0.000 0.000 0
REF var_1 C14 C15 O23 HO23 89.974 20.000 1
REF CONST_6 C14 C15 C16 C11 0.000 0.000 0
REF var_2 C15 C16 O22 HO22 -89.999 20.000 1
REF CONST_7 C15 C16 C11 O12 180.000 0.000 0
REF CONST_8 C16 C11 C2 C1 0.000 0.000 0
REF CONST_9 C11 C2 C3 C7 0.000 0.000 0
REF CONST_10 C16 C11 O12 C13 150.000 0.000 0
REF CONST_11 C11 O12 C13 C7 30.000 0.000 0
REF CONST_12 O12 C13 C7 C8 150.000 0.000 0
REF CONST_13 C13 C7 C3 C2 0.000 0.000 0
REF CONST_14 C7 C3 C4 C10 0.000 0.000 0
REF CONST_15 C13 C7 C8 C9 180.000 0.000 0
REF CONST_16 C7 C8 C9 C10 0.000 0.000 0
REF var_3 C8 C9 O20 HO20 89.970 20.000 1
REF CONST_17 C8 C9 C10 O19 180.000 0.000 0
REF CONST_18 C9 C10 C4 C3 0.000 0.000 0
REF CONST_19 C10 C4 O5 C6 150.000 0.000 0
REF var_4 C9 C10 O19 HO19 -90.042 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
REF plan-1 C1 0.020
REF plan-1 C2 0.020
REF plan-1 C6 0.020
REF plan-1 C14 0.020
REF plan-1 C15 0.020
REF plan-1 C16 0.020
REF plan-1 C3 0.020
REF plan-1 C11 0.020
REF plan-1 O12 0.020
REF plan-1 C13 0.020
REF plan-1 C4 0.020
REF plan-1 C7 0.020
REF plan-1 C8 0.020
REF plan-1 C9 0.020
REF plan-1 C10 0.020
REF plan-1 O5 0.020
REF plan-1 O24 0.020
REF plan-1 H8 0.020
REF plan-1 O20 0.020
REF plan-1 O19 0.020
REF plan-1 O21 0.020
REF plan-1 H14 0.020
REF plan-1 O23 0.020
REF plan-1 O22 0.020
# ------------------------------------------------------
|
