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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
RNO RNO '(R)-PARA-NITROSTYRENE OXIDE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RNO
#
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
RNO O2 O O 0.000 0.000 0.000 0.000
RNO N1 N N 1.000 -0.796 -0.921 0.033
RNO O1 O O -1.000 -0.399 -2.071 -0.004
RNO C1 C CR6 0.000 -2.248 -0.641 0.112
RNO C6 C CR16 0.000 -2.699 0.664 0.161
RNO H6 H H 0.000 -1.990 1.483 0.144
RNO C5 C CR16 0.000 -4.054 0.925 0.230
RNO H5 H H 0.000 -4.408 1.948 0.260
RNO C4 C CR6 0.000 -4.959 -0.121 0.260
RNO C3 C CR16 0.000 -4.508 -1.427 0.218
RNO H3 H H 0.000 -5.216 -2.246 0.242
RNO C2 C CR16 0.000 -3.152 -1.687 0.145
RNO H2 H H 0.000 -2.798 -2.710 0.113
RNO C7 C CH1 0.000 -6.437 0.164 0.341
RNO H7 H H 0.000 -7.003 -0.366 1.120
RNO O3 O O2 0.000 -6.882 1.478 0.002
RNO C8 C CH2 0.000 -7.177 0.465 -0.965
RNO H82 H H 0.000 -6.543 0.200 -1.814
RNO H81 H H 0.000 -8.099 -0.119 -1.005
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
RNO O2 n/a N1 START
RNO N1 O2 C1 .
RNO O1 N1 . .
RNO C1 N1 C6 .
RNO C6 C1 C5 .
RNO H6 C6 . .
RNO C5 C6 C4 .
RNO H5 C5 . .
RNO C4 C5 C7 .
RNO C3 C4 C2 .
RNO H3 C3 . .
RNO C2 C3 H2 .
RNO H2 C2 . .
RNO C7 C4 O3 .
RNO H7 C7 . .
RNO O3 C7 C8 .
RNO C8 O3 H81 .
RNO H82 C8 . .
RNO H81 C8 . END
RNO C1 C2 . ADD
RNO C7 C8 . 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
RNO C1 C2 double 1.390 0.020
RNO C6 C1 single 1.390 0.020
RNO C1 N1 single 1.400 0.020
RNO C2 C3 single 1.390 0.020
RNO H2 C2 single 1.083 0.020
RNO C3 C4 double 1.390 0.020
RNO H3 C3 single 1.083 0.020
RNO C4 C5 single 1.390 0.020
RNO C7 C4 single 1.480 0.020
RNO C5 C6 double 1.390 0.020
RNO H5 C5 single 1.083 0.020
RNO H6 C6 single 1.083 0.020
RNO C7 C8 single 1.524 0.020
RNO O3 C7 single 1.426 0.020
RNO H7 C7 single 1.099 0.020
RNO C8 O3 single 1.426 0.020
RNO H81 C8 single 1.092 0.020
RNO H82 C8 single 1.092 0.020
RNO O1 N1 single 1.400 0.020
RNO N1 O2 double 1.220 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
RNO O2 N1 O1 120.000 3.000
RNO O2 N1 C1 120.000 3.000
RNO O1 N1 C1 120.000 3.000
RNO N1 C1 C6 120.000 3.000
RNO N1 C1 C2 120.000 3.000
RNO C6 C1 C2 120.000 3.000
RNO C1 C6 H6 120.000 3.000
RNO C1 C6 C5 120.000 3.000
RNO H6 C6 C5 120.000 3.000
RNO C6 C5 H5 120.000 3.000
RNO C6 C5 C4 120.000 3.000
RNO H5 C5 C4 120.000 3.000
RNO C5 C4 C3 120.000 3.000
RNO C5 C4 C7 120.000 3.000
RNO C3 C4 C7 120.000 3.000
RNO C4 C3 H3 120.000 3.000
RNO C4 C3 C2 120.000 3.000
RNO H3 C3 C2 120.000 3.000
RNO C3 C2 H2 120.000 3.000
RNO C3 C2 C1 120.000 3.000
RNO H2 C2 C1 120.000 3.000
RNO C4 C7 H7 109.470 3.000
RNO C4 C7 O3 109.470 3.000
RNO C4 C7 C8 109.470 3.000
RNO H7 C7 O3 109.470 3.000
RNO H7 C7 C8 108.340 3.000
RNO O3 C7 C8 57.699 3.000
RNO C7 O3 C8 64.601 3.000
RNO O3 C8 H82 109.470 3.000
RNO O3 C8 H81 109.470 3.000
RNO O3 C8 C7 57.699 3.000
RNO H82 C8 H81 107.900 3.000
RNO H82 C8 C7 109.470 3.000
RNO H81 C8 C7 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
RNO var_1 O2 N1 C1 C6 -0.588 20.000 1
RNO CONST_1 N1 C1 C2 C3 180.000 0.000 0
RNO CONST_2 N1 C1 C6 C5 180.000 0.000 0
RNO CONST_3 C1 C6 C5 C4 0.000 0.000 0
RNO CONST_4 C6 C5 C4 C7 180.000 0.000 0
RNO CONST_5 C5 C4 C3 C2 0.000 0.000 0
RNO CONST_6 C4 C3 C2 C1 0.000 0.000 0
RNO var_2 C5 C4 C7 O3 17.540 20.000 1
RNO var_3 C4 C7 C8 O3 -106.942 20.000 3
RNO var_4 C4 C7 O3 C8 106.833 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
RNO chir_01 C7 C4 C8 O3 positiv
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
RNO plan-1 C1 0.020
RNO plan-1 C2 0.020
RNO plan-1 C6 0.020
RNO plan-1 N1 0.020
RNO plan-1 C3 0.020
RNO plan-1 C4 0.020
RNO plan-1 C5 0.020
RNO plan-1 H2 0.020
RNO plan-1 H3 0.020
RNO plan-1 C7 0.020
RNO plan-1 H5 0.020
RNO plan-1 H6 0.020
RNO plan-2 N1 0.020
RNO plan-2 C1 0.020
RNO plan-2 O1 0.020
RNO plan-2 O2 0.020
# ------------------------------------------------------
|
