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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
DNA DNA '1,4-dihydroxy-2-naphthoic acid ' non-polymer 22 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DNA
#
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
DNA O1B O OC -0.500 0.000 0.000 0.000
DNA C1J C C 0.000 -1.057 0.668 0.010
DNA O1A O OC -0.500 -1.006 1.918 0.032
DNA C1L C CR6 0.000 -2.361 -0.015 -0.004
DNA C1I C CR16 0.000 -2.413 -1.422 -0.029
DNA H1I H H 0.000 -1.491 -1.990 -0.052
DNA C1M C CR6 0.000 -3.535 0.734 0.007
DNA O1D O OH1 0.000 -3.482 2.088 0.020
DNA HO1D H H 0.000 -3.473 2.418 -0.889
DNA C1O C CR66 0.000 -4.779 0.070 0.005
DNA C1H C CR16 0.000 -5.985 0.790 0.017
DNA H1H H H 0.000 -5.972 1.873 0.028
DNA C1F C CR16 0.000 -7.171 0.120 0.015
DNA H1F H H 0.000 -8.099 0.677 0.023
DNA C1N C CR66 0.000 -4.814 -1.346 -0.014
DNA C1G C CR16 0.000 -6.054 -2.002 -0.009
DNA H1G H H 0.000 -6.096 -3.084 -0.014
DNA C1E C CR16 0.000 -7.205 -1.272 0.002
DNA H1E H H 0.000 -8.160 -1.783 0.000
DNA C1K C CR6 0.000 -3.605 -2.076 -0.025
DNA O1C O OH1 0.000 -3.633 -3.435 -0.032
DNA HO1C H H 0.000 -3.635 -3.761 0.878
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
DNA O1B n/a C1J START
DNA C1J O1B C1L .
DNA O1A C1J . .
DNA C1L C1J C1M .
DNA C1I C1L H1I .
DNA H1I C1I . .
DNA C1M C1L C1O .
DNA O1D C1M HO1D .
DNA HO1D O1D . .
DNA C1O C1M C1N .
DNA C1H C1O C1F .
DNA H1H C1H . .
DNA C1F C1H H1F .
DNA H1F C1F . .
DNA C1N C1O C1K .
DNA C1G C1N C1E .
DNA H1G C1G . .
DNA C1E C1G H1E .
DNA H1E C1E . .
DNA C1K C1N O1C .
DNA O1C C1K HO1C .
DNA HO1C O1C . END
DNA C1E C1F . ADD
DNA C1I C1K . 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
DNA O1A C1J deloc 1.250 0.020
DNA C1J O1B deloc 1.250 0.020
DNA O1C C1K single 1.362 0.020
DNA HO1C O1C single 0.967 0.020
DNA O1D C1M single 1.362 0.020
DNA HO1D O1D single 0.967 0.020
DNA C1E C1F double 1.390 0.020
DNA C1E C1G single 1.390 0.020
DNA H1E C1E single 1.083 0.020
DNA C1F C1H single 1.390 0.020
DNA H1F C1F single 1.083 0.020
DNA C1G C1N double 1.390 0.020
DNA H1G C1G single 1.083 0.020
DNA C1H C1O double 1.390 0.020
DNA H1H C1H single 1.083 0.020
DNA C1I C1L single 1.390 0.020
DNA C1I C1K double 1.390 0.020
DNA H1I C1I single 1.083 0.020
DNA C1L C1J single 1.500 0.020
DNA C1K C1N single 1.490 0.020
DNA C1M C1L double 1.487 0.020
DNA C1O C1M single 1.490 0.020
DNA C1N C1O single 1.490 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
DNA O1B C1J O1A 123.000 3.000
DNA O1B C1J C1L 120.000 3.000
DNA O1A C1J C1L 120.000 3.000
DNA C1J C1L C1I 120.000 3.000
DNA C1J C1L C1M 120.000 3.000
DNA C1I C1L C1M 120.000 3.000
DNA C1L C1I H1I 120.000 3.000
DNA C1L C1I C1K 120.000 3.000
DNA H1I C1I C1K 120.000 3.000
DNA C1L C1M O1D 120.000 3.000
DNA C1L C1M C1O 120.000 3.000
DNA O1D C1M C1O 120.000 3.000
DNA C1M O1D HO1D 109.470 3.000
DNA C1M C1O C1H 120.000 3.000
DNA C1M C1O C1N 120.000 3.000
DNA C1H C1O C1N 120.000 3.000
DNA C1O C1H H1H 120.000 3.000
DNA C1O C1H C1F 120.000 3.000
DNA H1H C1H C1F 120.000 3.000
DNA C1H C1F H1F 120.000 3.000
DNA C1H C1F C1E 120.000 3.000
DNA H1F C1F C1E 120.000 3.000
DNA C1O C1N C1G 120.000 3.000
DNA C1O C1N C1K 120.000 3.000
DNA C1G C1N C1K 120.000 3.000
DNA C1N C1G H1G 120.000 3.000
DNA C1N C1G C1E 120.000 3.000
DNA H1G C1G C1E 120.000 3.000
DNA C1G C1E H1E 120.000 3.000
DNA C1G C1E C1F 120.000 3.000
DNA H1E C1E C1F 120.000 3.000
DNA C1N C1K O1C 120.000 3.000
DNA C1N C1K C1I 120.000 3.000
DNA O1C C1K C1I 120.000 3.000
DNA C1K O1C HO1C 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
DNA var_1 O1B C1J C1L C1M -179.979 20.000 1
DNA CONST_1 C1J C1L C1I C1K 180.000 0.000 0
DNA CONST_2 C1L C1I C1K C1N 0.000 0.000 0
DNA CONST_3 C1J C1L C1M C1O 180.000 0.000 0
DNA var_2 C1L C1M O1D HO1D 90.067 20.000 1
DNA CONST_4 C1L C1M C1O C1N 0.000 0.000 0
DNA CONST_5 C1M C1O C1H C1F 180.000 0.000 0
DNA CONST_6 C1O C1H C1F C1E 0.000 0.000 0
DNA CONST_7 C1M C1O C1N C1K 0.000 0.000 0
DNA CONST_8 C1O C1N C1G C1E 0.000 0.000 0
DNA CONST_9 C1N C1G C1E C1F 0.000 0.000 0
DNA CONST_10 C1G C1E C1F C1H 0.000 0.000 0
DNA CONST_11 C1O C1N C1K O1C 180.000 0.000 0
DNA var_3 C1N C1K O1C HO1C -89.996 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
DNA plan-1 C1E 0.020
DNA plan-1 C1F 0.020
DNA plan-1 C1G 0.020
DNA plan-1 H1E 0.020
DNA plan-1 C1H 0.020
DNA plan-1 H1F 0.020
DNA plan-1 C1N 0.020
DNA plan-1 H1G 0.020
DNA plan-1 C1O 0.020
DNA plan-1 H1H 0.020
DNA plan-1 C1I 0.020
DNA plan-1 C1K 0.020
DNA plan-1 C1L 0.020
DNA plan-1 H1I 0.020
DNA plan-1 C1M 0.020
DNA plan-1 O1C 0.020
DNA plan-1 C1J 0.020
DNA plan-1 O1D 0.020
DNA plan-2 C1J 0.020
DNA plan-2 O1A 0.020
DNA plan-2 O1B 0.020
DNA plan-2 C1L 0.020
# ------------------------------------------------------
|
