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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
23A 23A '2,3-DIHYDROXYBENZALDEHYDE ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23A
#
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
23A O8 O O 0.000 0.000 0.000 0.000
23A C7 C C1 0.000 -1.201 0.022 -0.274
23A H7 H H 0.000 -1.877 0.496 0.418
23A C1 C CR6 0.000 -1.750 -0.563 -1.489
23A C2 C CR6 0.000 -0.920 -1.189 -2.420
23A O2 O OH1 0.000 0.425 -1.261 -2.205
23A HO2 H H 0.000 0.666 -0.677 -1.474
23A C3 C CR6 0.000 -1.466 -1.742 -3.578
23A O3 O OH1 0.000 -0.667 -2.354 -4.497
23A HO3 H H 0.000 0.257 -2.286 -4.217
23A C4 C CR16 0.000 -2.840 -1.671 -3.806
23A H4 H H 0.000 -3.264 -2.101 -4.705
23A C5 C CR16 0.000 -3.669 -1.045 -2.874
23A H5 H H 0.000 -4.736 -0.989 -3.051
23A C6 C CR16 0.000 -3.124 -0.492 -1.717
23A H6 H H 0.000 -3.768 -0.006 -0.994
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
23A O8 n/a C7 START
23A C7 O8 C1 .
23A H7 C7 . .
23A C1 C7 C2 .
23A C2 C1 C3 .
23A O2 C2 HO2 .
23A HO2 O2 . .
23A C3 C2 C4 .
23A O3 C3 HO3 .
23A HO3 O3 . .
23A C4 C3 C5 .
23A H4 C4 . .
23A C5 C4 C6 .
23A H5 C5 . .
23A C6 C5 H6 .
23A H6 C6 . END
23A C1 C6 . 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
23A C7 O8 double 1.220 0.020
23A C1 C7 single 1.480 0.020
23A H7 C7 single 1.077 0.020
23A C1 C6 double 1.390 0.020
23A C2 C1 single 1.487 0.020
23A C6 C5 single 1.390 0.020
23A H6 C6 single 1.083 0.020
23A C5 C4 double 1.390 0.020
23A H5 C5 single 1.083 0.020
23A O2 C2 single 1.362 0.020
23A C3 C2 double 1.487 0.020
23A HO2 O2 single 0.967 0.020
23A C4 C3 single 1.390 0.020
23A O3 C3 single 1.362 0.020
23A H4 C4 single 1.083 0.020
23A 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
23A O8 C7 H7 123.000 3.000
23A O8 C7 C1 120.000 3.000
23A H7 C7 C1 120.000 3.000
23A C7 C1 C2 120.000 3.000
23A C7 C1 C6 120.000 3.000
23A C2 C1 C6 120.000 3.000
23A C1 C2 O2 120.000 3.000
23A C1 C2 C3 120.000 3.000
23A O2 C2 C3 120.000 3.000
23A C2 O2 HO2 109.470 3.000
23A C2 C3 O3 120.000 3.000
23A C2 C3 C4 120.000 3.000
23A O3 C3 C4 120.000 3.000
23A C3 O3 HO3 109.470 3.000
23A C3 C4 H4 120.000 3.000
23A C3 C4 C5 120.000 3.000
23A H4 C4 C5 120.000 3.000
23A C4 C5 H5 120.000 3.000
23A C4 C5 C6 120.000 3.000
23A H5 C5 C6 120.000 3.000
23A C5 C6 H6 120.000 3.000
23A C5 C6 C1 120.000 3.000
23A H6 C6 C1 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
23A var_1 O8 C7 C1 C2 -0.039 20.000 1
23A CONST_1 C7 C1 C6 C5 180.000 0.000 0
23A CONST_2 C7 C1 C2 C3 180.000 0.000 0
23A var_2 C1 C2 O2 HO2 -12.096 20.000 1
23A CONST_3 C1 C2 C3 C4 0.000 0.000 0
23A var_3 C2 C3 O3 HO3 -2.490 20.000 1
23A CONST_4 C2 C3 C4 C5 0.000 0.000 0
23A CONST_5 C3 C4 C5 C6 0.000 0.000 0
23A CONST_6 C4 C5 C6 C1 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
23A plan-1 C7 0.020
23A plan-1 O8 0.020
23A plan-1 C1 0.020
23A plan-1 H7 0.020
23A plan-2 C1 0.020
23A plan-2 C7 0.020
23A plan-2 C6 0.020
23A plan-2 C2 0.020
23A plan-2 C5 0.020
23A plan-2 C3 0.020
23A plan-2 C4 0.020
23A plan-2 H6 0.020
23A plan-2 H5 0.020
23A plan-2 O2 0.020
23A plan-2 O3 0.020
23A plan-2 H4 0.020
23A plan-2 H7 0.020
# ------------------------------------------------------
|
