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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
OC9 OC9 'OCTAN-1-OL ' non-polymer 27 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OC9
#
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
OC9 OAB O OH1 0.000 0.000 0.000 0.000
OC9 HAB H H 0.000 0.736 0.627 0.002
OC9 CAD C CH2 0.000 -1.236 0.717 0.003
OC9 HAD1 H H 0.000 -1.292 1.349 -0.886
OC9 HAD2 H H 0.000 -1.291 1.343 0.896
OC9 CAF C CH2 0.000 -2.402 -0.274 -0.001
OC9 HAF1 H H 0.000 -2.344 -0.905 0.888
OC9 HAF2 H H 0.000 -2.345 -0.899 -0.894
OC9 CAH C CH2 0.000 -3.725 0.495 0.002
OC9 HAH1 H H 0.000 -3.780 1.126 -0.887
OC9 HAH2 H H 0.000 -3.780 1.120 0.895
OC9 CAI C CH2 0.000 -4.890 -0.496 -0.001
OC9 HAI1 H H 0.000 -4.832 -1.128 0.888
OC9 HAI2 H H 0.000 -4.832 -1.121 -0.895
OC9 CAG C CH2 0.000 -6.214 0.272 0.001
OC9 HAG1 H H 0.000 -6.269 0.904 -0.888
OC9 HAG2 H H 0.000 -6.269 0.898 0.895
OC9 CAE C CH2 0.000 -7.379 -0.719 -0.002
OC9 HAE1 H H 0.000 -7.322 -1.350 0.887
OC9 HAE2 H H 0.000 -7.322 -1.344 -0.895
OC9 CAC C CH2 0.000 -8.702 0.049 0.001
OC9 HAC1 H H 0.000 -8.757 0.681 -0.888
OC9 HAC2 H H 0.000 -8.757 0.675 0.894
OC9 CAA C CH3 0.000 -9.867 -0.942 -0.003
OC9 HAA3 H H 0.000 -9.815 -1.557 0.860
OC9 HAA2 H H 0.000 -10.786 -0.413 0.000
OC9 HAA1 H H 0.000 -9.816 -1.551 -0.870
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
OC9 OAB n/a CAD START
OC9 HAB OAB . .
OC9 CAD OAB CAF .
OC9 HAD1 CAD . .
OC9 HAD2 CAD . .
OC9 CAF CAD CAH .
OC9 HAF1 CAF . .
OC9 HAF2 CAF . .
OC9 CAH CAF CAI .
OC9 HAH1 CAH . .
OC9 HAH2 CAH . .
OC9 CAI CAH CAG .
OC9 HAI1 CAI . .
OC9 HAI2 CAI . .
OC9 CAG CAI CAE .
OC9 HAG1 CAG . .
OC9 HAG2 CAG . .
OC9 CAE CAG CAC .
OC9 HAE1 CAE . .
OC9 HAE2 CAE . .
OC9 CAC CAE CAA .
OC9 HAC1 CAC . .
OC9 HAC2 CAC . .
OC9 CAA CAC HAA1 .
OC9 HAA3 CAA . .
OC9 HAA2 CAA . .
OC9 HAA1 CAA . END
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
OC9 CAA CAC single 1.513 0.020
OC9 HAA1 CAA single 1.059 0.020
OC9 HAA2 CAA single 1.059 0.020
OC9 HAA3 CAA single 1.059 0.020
OC9 CAC CAE single 1.524 0.020
OC9 HAC1 CAC single 1.092 0.020
OC9 HAC2 CAC single 1.092 0.020
OC9 CAE CAG single 1.524 0.020
OC9 HAE1 CAE single 1.092 0.020
OC9 HAE2 CAE single 1.092 0.020
OC9 CAG CAI single 1.524 0.020
OC9 HAG1 CAG single 1.092 0.020
OC9 HAG2 CAG single 1.092 0.020
OC9 CAI CAH single 1.524 0.020
OC9 HAI1 CAI single 1.092 0.020
OC9 HAI2 CAI single 1.092 0.020
OC9 CAH CAF single 1.524 0.020
OC9 HAH1 CAH single 1.092 0.020
OC9 HAH2 CAH single 1.092 0.020
OC9 CAF CAD single 1.524 0.020
OC9 HAF1 CAF single 1.092 0.020
OC9 HAF2 CAF single 1.092 0.020
OC9 CAD OAB single 1.432 0.020
OC9 HAD1 CAD single 1.092 0.020
OC9 HAD2 CAD single 1.092 0.020
OC9 HAB OAB single 0.967 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
OC9 HAB OAB CAD 109.470 3.000
OC9 OAB CAD HAD1 109.470 3.000
OC9 OAB CAD HAD2 109.470 3.000
OC9 OAB CAD CAF 109.470 3.000
OC9 HAD1 CAD HAD2 107.900 3.000
OC9 HAD1 CAD CAF 109.470 3.000
OC9 HAD2 CAD CAF 109.470 3.000
OC9 CAD CAF HAF1 109.470 3.000
OC9 CAD CAF HAF2 109.470 3.000
OC9 CAD CAF CAH 111.000 3.000
OC9 HAF1 CAF HAF2 107.900 3.000
OC9 HAF1 CAF CAH 109.470 3.000
OC9 HAF2 CAF CAH 109.470 3.000
OC9 CAF CAH HAH1 109.470 3.000
OC9 CAF CAH HAH2 109.470 3.000
OC9 CAF CAH CAI 111.000 3.000
OC9 HAH1 CAH HAH2 107.900 3.000
OC9 HAH1 CAH CAI 109.470 3.000
OC9 HAH2 CAH CAI 109.470 3.000
OC9 CAH CAI HAI1 109.470 3.000
OC9 CAH CAI HAI2 109.470 3.000
OC9 CAH CAI CAG 111.000 3.000
OC9 HAI1 CAI HAI2 107.900 3.000
OC9 HAI1 CAI CAG 109.470 3.000
OC9 HAI2 CAI CAG 109.470 3.000
OC9 CAI CAG HAG1 109.470 3.000
OC9 CAI CAG HAG2 109.470 3.000
OC9 CAI CAG CAE 111.000 3.000
OC9 HAG1 CAG HAG2 107.900 3.000
OC9 HAG1 CAG CAE 109.470 3.000
OC9 HAG2 CAG CAE 109.470 3.000
OC9 CAG CAE HAE1 109.470 3.000
OC9 CAG CAE HAE2 109.470 3.000
OC9 CAG CAE CAC 111.000 3.000
OC9 HAE1 CAE HAE2 107.900 3.000
OC9 HAE1 CAE CAC 109.470 3.000
OC9 HAE2 CAE CAC 109.470 3.000
OC9 CAE CAC HAC1 109.470 3.000
OC9 CAE CAC HAC2 109.470 3.000
OC9 CAE CAC CAA 111.000 3.000
OC9 HAC1 CAC HAC2 107.900 3.000
OC9 HAC1 CAC CAA 109.470 3.000
OC9 HAC2 CAC CAA 109.470 3.000
OC9 CAC CAA HAA3 109.470 3.000
OC9 CAC CAA HAA2 109.470 3.000
OC9 CAC CAA HAA1 109.470 3.000
OC9 HAA3 CAA HAA2 109.470 3.000
OC9 HAA3 CAA HAA1 109.470 3.000
OC9 HAA2 CAA HAA1 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
OC9 var_1 HAB OAB CAD CAF 179.998 20.000 1
OC9 var_2 OAB CAD CAF CAH -179.992 20.000 3
OC9 var_3 CAD CAF CAH CAI 180.000 20.000 3
OC9 var_4 CAF CAH CAI CAG 180.000 20.000 3
OC9 var_5 CAH CAI CAG CAE 180.000 20.000 3
OC9 var_6 CAI CAG CAE CAC 180.000 20.000 3
OC9 var_7 CAG CAE CAC CAA -180.000 20.000 3
OC9 var_8 CAE CAC CAA HAA1 -60.029 20.000 3
# ------------------------------------------------------
|
