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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
NDD NDD '2,6-DICARBOXYNAPHTHALENE ' non-polymer 22 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDD
#
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
NDD "O4'" O OC -0.500 0.000 0.000 0.000
NDD "C6'" C C 0.000 -0.773 0.000 0.983
NDD "O3'" O OC -0.500 -0.308 0.000 2.145
NDD C6 C CR6 0.000 -2.236 0.000 0.774
NDD C5 C CR16 0.000 -3.087 0.000 1.865
NDD H5 H H 0.000 -2.685 0.000 2.871
NDD C7 C CR16 0.000 -2.753 0.000 -0.534
NDD H7 H H 0.000 -2.074 0.000 -1.378
NDD C8 C CR16 0.000 -4.093 0.000 -0.752
NDD H8 H H 0.000 -4.476 0.000 -1.765
NDD C8A C CR66 0.000 -4.983 0.000 0.337
NDD C1 C CR16 0.000 -6.371 -0.004 0.132
NDD H1 H H 0.000 -6.774 -0.010 -0.874
NDD C4A C CR66 0.000 -4.475 0.000 1.660
NDD C4 C CR16 0.000 -5.366 0.000 2.749
NDD H4 H H 0.000 -4.982 0.000 3.762
NDD C3 C CR16 0.000 -6.705 0.000 2.531
NDD H3 H H 0.000 -7.385 0.000 3.375
NDD C2 C CR6 0.000 -7.223 0.000 1.223
NDD "C2'" C C 0.000 -8.685 0.000 1.014
NDD "O1'" O OC -0.500 -9.150 0.001 -0.148
NDD "O2'" O OC -0.500 -9.458 0.000 1.997
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
NDD "O4'" n/a "C6'" START
NDD "C6'" "O4'" C6 .
NDD "O3'" "C6'" . .
NDD C6 "C6'" C7 .
NDD C5 C6 H5 .
NDD H5 C5 . .
NDD C7 C6 C8 .
NDD H7 C7 . .
NDD C8 C7 C8A .
NDD H8 C8 . .
NDD C8A C8 C4A .
NDD C1 C8A H1 .
NDD H1 C1 . .
NDD C4A C8A C4 .
NDD C4 C4A C3 .
NDD H4 C4 . .
NDD C3 C4 C2 .
NDD H3 C3 . .
NDD C2 C3 "C2'" .
NDD "C2'" C2 "O2'" .
NDD "O1'" "C2'" . .
NDD "O2'" "C2'" . END
NDD C1 C2 . ADD
NDD C4A C5 . 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
NDD C1 C2 double 1.390 0.020
NDD C1 C8A single 1.390 0.020
NDD H1 C1 single 1.083 0.020
NDD C2 C3 single 1.390 0.020
NDD "C2'" C2 single 1.500 0.020
NDD C3 C4 double 1.390 0.020
NDD H3 C3 single 1.083 0.020
NDD C4 C4A single 1.390 0.020
NDD H4 C4 single 1.083 0.020
NDD C4A C5 double 1.390 0.020
NDD C4A C8A single 1.490 0.020
NDD C5 C6 single 1.390 0.020
NDD H5 C5 single 1.083 0.020
NDD C7 C6 double 1.390 0.020
NDD C6 "C6'" single 1.500 0.020
NDD C8 C7 single 1.390 0.020
NDD H7 C7 single 1.083 0.020
NDD C8A C8 double 1.390 0.020
NDD H8 C8 single 1.083 0.020
NDD "O1'" "C2'" deloc 1.250 0.020
NDD "O2'" "C2'" deloc 1.250 0.020
NDD "O3'" "C6'" deloc 1.250 0.020
NDD "C6'" "O4'" deloc 1.250 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
NDD "O4'" "C6'" "O3'" 123.000 3.000
NDD "O4'" "C6'" C6 120.000 3.000
NDD "O3'" "C6'" C6 120.000 3.000
NDD "C6'" C6 C5 120.000 3.000
NDD "C6'" C6 C7 120.000 3.000
NDD C5 C6 C7 120.000 3.000
NDD C6 C5 H5 120.000 3.000
NDD C6 C5 C4A 120.000 3.000
NDD H5 C5 C4A 120.000 3.000
NDD C6 C7 H7 120.000 3.000
NDD C6 C7 C8 120.000 3.000
NDD H7 C7 C8 120.000 3.000
NDD C7 C8 H8 120.000 3.000
NDD C7 C8 C8A 120.000 3.000
NDD H8 C8 C8A 120.000 3.000
NDD C8 C8A C1 120.000 3.000
NDD C8 C8A C4A 120.000 3.000
NDD C1 C8A C4A 120.000 3.000
NDD C8A C1 H1 120.000 3.000
NDD C8A C1 C2 120.000 3.000
NDD H1 C1 C2 120.000 3.000
NDD C8A C4A C4 120.000 3.000
NDD C8A C4A C5 120.000 3.000
NDD C4 C4A C5 120.000 3.000
NDD C4A C4 H4 120.000 3.000
NDD C4A C4 C3 120.000 3.000
NDD H4 C4 C3 120.000 3.000
NDD C4 C3 H3 120.000 3.000
NDD C4 C3 C2 120.000 3.000
NDD H3 C3 C2 120.000 3.000
NDD C3 C2 "C2'" 120.000 3.000
NDD C3 C2 C1 120.000 3.000
NDD "C2'" C2 C1 120.000 3.000
NDD C2 "C2'" "O1'" 120.000 3.000
NDD C2 "C2'" "O2'" 120.000 3.000
NDD "O1'" "C2'" "O2'" 123.000 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
NDD var_1 "O4'" "C6'" C6 C7 0.000 20.000 1
NDD CONST_1 "C6'" C6 C5 C4A 180.000 0.000 0
NDD CONST_2 "C6'" C6 C7 C8 180.000 0.000 0
NDD CONST_3 C6 C7 C8 C8A 0.000 0.000 0
NDD CONST_4 C7 C8 C8A C4A 0.000 0.000 0
NDD CONST_5 C8 C8A C1 C2 180.000 0.000 0
NDD CONST_6 C8A C1 C2 C3 0.000 0.000 0
NDD CONST_7 C8 C8A C4A C4 180.000 0.000 0
NDD CONST_8 C8A C4A C5 C6 0.000 0.000 0
NDD CONST_9 C8A C4A C4 C3 0.000 0.000 0
NDD CONST_10 C4A C4 C3 C2 0.000 0.000 0
NDD CONST_11 C4 C3 C2 "C2'" 180.000 0.000 0
NDD var_2 C3 C2 "C2'" "O2'" 0.000 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
NDD plan-1 C1 0.020
NDD plan-1 C2 0.020
NDD plan-1 C8A 0.020
NDD plan-1 H1 0.020
NDD plan-1 C3 0.020
NDD plan-1 C4 0.020
NDD plan-1 "C2'" 0.020
NDD plan-1 H3 0.020
NDD plan-1 C4A 0.020
NDD plan-1 H4 0.020
NDD plan-1 C5 0.020
NDD plan-1 C6 0.020
NDD plan-1 C7 0.020
NDD plan-1 C8 0.020
NDD plan-1 H5 0.020
NDD plan-1 "C6'" 0.020
NDD plan-1 H7 0.020
NDD plan-1 H8 0.020
NDD plan-2 "C2'" 0.020
NDD plan-2 C2 0.020
NDD plan-2 "O1'" 0.020
NDD plan-2 "O2'" 0.020
NDD plan-3 "C6'" 0.020
NDD plan-3 C6 0.020
NDD plan-3 "O3'" 0.020
NDD plan-3 "O4'" 0.020
# ------------------------------------------------------
|
