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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
DEN DEN 'INDENE ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEN
#
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
DEN H7 H H 0.000 0.003 0.000 -0.001
DEN C7 C CR16 0.000 -1.041 0.000 0.287
DEN C6 C CR16 0.000 -1.392 0.000 1.627
DEN H6 H H 0.000 -0.620 0.000 2.387
DEN C5 C CR16 0.000 -2.724 0.000 1.995
DEN H5 H H 0.000 -2.992 0.000 3.044
DEN C8 C CR56 0.000 -2.021 0.000 -0.678
DEN C1 C CH2 0.000 -1.985 0.000 -2.187
DEN H12 H H 0.000 -1.486 -0.891 -2.574
DEN H11 H H 0.000 -1.486 0.891 -2.574
DEN C9 C CR56 0.000 -3.369 0.000 -0.319
DEN C4 C CR16 0.000 -3.714 0.000 1.035
DEN H4 H H 0.000 -4.756 0.000 1.330
DEN C3 C CR15 0.000 -4.191 0.000 -1.543
DEN H3 H H 0.000 -5.273 0.000 -1.554
DEN C2 C CR15 0.000 -3.431 0.000 -2.624
DEN H2 H H 0.000 -3.784 0.000 -3.648
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
DEN H7 n/a C7 START
DEN C7 H7 C8 .
DEN C6 C7 C5 .
DEN H6 C6 . .
DEN C5 C6 H5 .
DEN H5 C5 . .
DEN C8 C7 C9 .
DEN C1 C8 H11 .
DEN H12 C1 . .
DEN H11 C1 . .
DEN C9 C8 C3 .
DEN C4 C9 H4 .
DEN H4 C4 . .
DEN C3 C9 C2 .
DEN H3 C3 . .
DEN C2 C3 H2 .
DEN H2 C2 . END
DEN C1 C2 . ADD
DEN C4 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
DEN C1 C2 single 1.507 0.020
DEN C1 C8 single 1.457 0.020
DEN H11 C1 single 1.092 0.020
DEN H12 C1 single 1.092 0.020
DEN C2 C3 double 1.380 0.020
DEN H2 C2 single 1.083 0.020
DEN C3 C9 single 1.440 0.020
DEN H3 C3 single 1.083 0.020
DEN C4 C5 double 1.390 0.020
DEN C4 C9 single 1.390 0.020
DEN H4 C4 single 1.083 0.020
DEN C5 C6 single 1.390 0.020
DEN H5 C5 single 1.083 0.020
DEN C6 C7 double 1.390 0.020
DEN H6 C6 single 1.083 0.020
DEN C8 C7 single 1.390 0.020
DEN C7 H7 single 1.083 0.020
DEN C9 C8 double 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
DEN H7 C7 C6 120.000 3.000
DEN H7 C7 C8 120.000 3.000
DEN C6 C7 C8 120.000 3.000
DEN C7 C6 H6 120.000 3.000
DEN C7 C6 C5 120.000 3.000
DEN H6 C6 C5 120.000 3.000
DEN C6 C5 H5 120.000 3.000
DEN C6 C5 C4 120.000 3.000
DEN H5 C5 C4 120.000 3.000
DEN C7 C8 C1 120.000 3.000
DEN C7 C8 C9 120.000 3.000
DEN C1 C8 C9 120.000 3.000
DEN C8 C1 H12 109.500 3.000
DEN C8 C1 H11 109.500 3.000
DEN C8 C1 C2 109.500 3.000
DEN H12 C1 H11 107.900 3.000
DEN H12 C1 C2 109.470 3.000
DEN H11 C1 C2 109.470 3.000
DEN C8 C9 C4 120.000 3.000
DEN C8 C9 C3 120.000 3.000
DEN C4 C9 C3 126.000 3.000
DEN C9 C4 H4 120.000 3.000
DEN C9 C4 C5 120.000 3.000
DEN H4 C4 C5 120.000 3.000
DEN C9 C3 H3 108.000 3.000
DEN C9 C3 C2 108.000 3.000
DEN H3 C3 C2 126.000 3.000
DEN C3 C2 H2 126.000 3.000
DEN C3 C2 C1 126.000 3.000
DEN H2 C2 C1 126.000 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
DEN CONST_1 H7 C7 C6 C5 180.000 0.000 0
DEN CONST_2 C7 C6 C5 C4 0.000 0.000 0
DEN CONST_3 H7 C7 C8 C9 180.000 0.000 0
DEN CONST_4 C7 C8 C1 C2 180.000 0.000 0
DEN CONST_5 C8 C1 C2 C3 0.000 0.000 0
DEN CONST_6 C7 C8 C9 C3 180.000 0.000 0
DEN CONST_7 C8 C9 C4 C5 0.000 0.000 0
DEN CONST_8 C9 C4 C5 C6 0.000 0.000 0
DEN CONST_9 C8 C9 C3 C2 0.000 0.000 0
DEN CONST_10 C9 C3 C2 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
DEN plan-1 C2 0.020
DEN plan-1 C1 0.020
DEN plan-1 C3 0.020
DEN plan-1 H2 0.020
DEN plan-1 C9 0.020
DEN plan-1 H3 0.020
DEN plan-1 C4 0.020
DEN plan-1 C8 0.020
DEN plan-1 C5 0.020
DEN plan-1 C6 0.020
DEN plan-1 C7 0.020
DEN plan-1 H4 0.020
DEN plan-1 H5 0.020
DEN plan-1 H6 0.020
DEN plan-1 H7 0.020
# ------------------------------------------------------
|
