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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
DMW DMW '2,3-DIMETHYL-1,4-NAPHTHOQUINONE ' non-polymer 24 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMW
#
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
DMW O1 O O 0.000 0.000 0.000 0.000
DMW C1 C CR6 0.000 -1.173 0.000 -0.316
DMW C6 C CR6 0.000 -1.558 0.000 -1.739
DMW C6M C CH3 0.000 -0.486 -0.001 -2.798
DMW H6M3 H H 0.000 -0.585 -0.866 -3.401
DMW H6M2 H H 0.000 -0.586 0.864 -3.402
DMW H6M1 H H 0.000 0.467 0.000 -2.336
DMW C5 C CR6 0.000 -2.845 -0.001 -2.104
DMW C5M C CH3 0.000 -3.204 -0.002 -3.568
DMW H5M3 H H 0.000 -2.803 0.862 -4.030
DMW H5M2 H H 0.000 -2.803 -0.867 -4.030
DMW H5M1 H H 0.000 -4.258 -0.002 -3.674
DMW C2 C CR66 0.000 -2.221 0.000 0.727
DMW C3D C CR16 0.000 -1.886 0.000 2.076
DMW H3D H H 0.000 -0.846 -0.001 2.377
DMW C3C C CR16 0.000 -2.888 0.001 3.034
DMW H3C H H 0.000 -2.627 0.001 4.085
DMW C3B C CR16 0.000 -4.216 0.000 2.658
DMW H3B H H 0.000 -4.989 0.002 3.416
DMW C3A C CR16 0.000 -4.567 -0.001 1.317
DMW H3A H H 0.000 -5.610 -0.003 1.028
DMW C3 C CR66 0.000 -3.574 -0.001 0.344
DMW C4 C CR6 0.000 -3.919 0.003 -1.093
DMW O4 O O 0.000 -5.084 0.007 -1.440
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
DMW O1 n/a C1 START
DMW C1 O1 C2 .
DMW C6 C1 C5 .
DMW C6M C6 H6M1 .
DMW H6M3 C6M . .
DMW H6M2 C6M . .
DMW H6M1 C6M . .
DMW C5 C6 C5M .
DMW C5M C5 H5M1 .
DMW H5M3 C5M . .
DMW H5M2 C5M . .
DMW H5M1 C5M . .
DMW C2 C1 C3D .
DMW C3D C2 C3C .
DMW H3D C3D . .
DMW C3C C3D C3B .
DMW H3C C3C . .
DMW C3B C3C C3A .
DMW H3B C3B . .
DMW C3A C3B C3 .
DMW H3A C3A . .
DMW C3 C3A C4 .
DMW C4 C3 O4 .
DMW O4 C4 . END
DMW C5 C4 . ADD
DMW C3 C2 . 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
DMW C5M C5 single 1.506 0.020
DMW C5 C4 single 1.487 0.020
DMW C5 C6 double 1.487 0.020
DMW H5M1 C5M single 1.059 0.020
DMW H5M2 C5M single 1.059 0.020
DMW H5M3 C5M single 1.059 0.020
DMW O4 C4 double 1.250 0.020
DMW C4 C3 single 1.490 0.020
DMW C3 C2 double 1.490 0.020
DMW C3 C3A single 1.390 0.020
DMW C2 C1 single 1.490 0.020
DMW C3D C2 single 1.390 0.020
DMW C1 O1 double 1.250 0.020
DMW C6 C1 single 1.487 0.020
DMW C6M C6 single 1.506 0.020
DMW C3A C3B double 1.390 0.020
DMW H3A C3A single 1.083 0.020
DMW C3B C3C single 1.390 0.020
DMW H3B C3B single 1.083 0.020
DMW C3C C3D double 1.390 0.020
DMW H3C C3C single 1.083 0.020
DMW H3D C3D single 1.083 0.020
DMW H6M1 C6M single 1.059 0.020
DMW H6M2 C6M single 1.059 0.020
DMW H6M3 C6M single 1.059 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
DMW O1 C1 C6 120.000 3.000
DMW O1 C1 C2 120.000 3.000
DMW C6 C1 C2 120.000 3.000
DMW C1 C6 C6M 120.000 3.000
DMW C1 C6 C5 120.000 3.000
DMW C6M C6 C5 120.000 3.000
DMW C6 C6M H6M3 109.470 3.000
DMW C6 C6M H6M2 109.470 3.000
DMW C6 C6M H6M1 109.470 3.000
DMW H6M3 C6M H6M2 109.470 3.000
DMW H6M3 C6M H6M1 109.470 3.000
DMW H6M2 C6M H6M1 109.470 3.000
DMW C6 C5 C5M 120.000 3.000
DMW C6 C5 C4 120.000 3.000
DMW C5M C5 C4 120.000 3.000
DMW C5 C5M H5M3 109.470 3.000
DMW C5 C5M H5M2 109.470 3.000
DMW C5 C5M H5M1 109.470 3.000
DMW H5M3 C5M H5M2 109.470 3.000
DMW H5M3 C5M H5M1 109.470 3.000
DMW H5M2 C5M H5M1 109.470 3.000
DMW C1 C2 C3D 120.000 3.000
DMW C1 C2 C3 120.000 3.000
DMW C3D C2 C3 120.000 3.000
DMW C2 C3D H3D 120.000 3.000
DMW C2 C3D C3C 120.000 3.000
DMW H3D C3D C3C 120.000 3.000
DMW C3D C3C H3C 120.000 3.000
DMW C3D C3C C3B 120.000 3.000
DMW H3C C3C C3B 120.000 3.000
DMW C3C C3B H3B 120.000 3.000
DMW C3C C3B C3A 120.000 3.000
DMW H3B C3B C3A 120.000 3.000
DMW C3B C3A H3A 120.000 3.000
DMW C3B C3A C3 120.000 3.000
DMW H3A C3A C3 120.000 3.000
DMW C3A C3 C4 120.000 3.000
DMW C3A C3 C2 120.000 3.000
DMW C4 C3 C2 120.000 3.000
DMW C3 C4 O4 120.000 3.000
DMW C3 C4 C5 120.000 3.000
DMW O4 C4 C5 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
DMW CONST_1 O1 C1 C6 C5 180.000 0.000 0
DMW var_1 C1 C6 C6M H6M1 -0.056 20.000 1
DMW CONST_2 C1 C6 C5 C5M 180.000 0.000 0
DMW CONST_3 C6 C5 C4 C3 0.000 0.000 0
DMW var_2 C6 C5 C5M H5M1 -179.965 20.000 1
DMW CONST_4 O1 C1 C2 C3D 0.000 0.000 0
DMW CONST_5 C1 C2 C3D C3C 180.000 0.000 0
DMW CONST_6 C2 C3D C3C C3B 0.000 0.000 0
DMW CONST_7 C3D C3C C3B C3A 0.000 0.000 0
DMW CONST_8 C3C C3B C3A C3 0.000 0.000 0
DMW CONST_9 C3B C3A C3 C4 180.000 0.000 0
DMW CONST_10 C3A C3 C2 C1 180.000 0.000 0
DMW CONST_11 C3A C3 C4 O4 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
DMW plan-1 C5 0.020
DMW plan-1 C5M 0.020
DMW plan-1 C4 0.020
DMW plan-1 C6 0.020
DMW plan-1 C1 0.020
DMW plan-1 O4 0.020
DMW plan-1 C3 0.020
DMW plan-1 C2 0.020
DMW plan-1 C3A 0.020
DMW plan-1 C3B 0.020
DMW plan-1 C3C 0.020
DMW plan-1 C3D 0.020
DMW plan-1 O1 0.020
DMW plan-1 C6M 0.020
DMW plan-1 H3A 0.020
DMW plan-1 H3B 0.020
DMW plan-1 H3C 0.020
DMW plan-1 H3D 0.020
# ------------------------------------------------------
|
