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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
268 268 '2-phenoxyethanol ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_268
#
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
268 OAA O OH1 0.000 0.000 0.000 0.000
268 HAA H H 0.000 0.917 -0.171 0.254
268 CAG C CH2 0.000 -0.651 0.733 1.039
268 HAG1 H H 0.000 -0.132 1.681 1.195
268 HAG2 H H 0.000 -0.630 0.151 1.962
268 CAH C CH2 0.000 -2.102 1.006 0.640
268 HAH1 H H 0.000 -2.124 1.512 -0.328
268 HAH2 H H 0.000 -2.573 1.642 1.392
268 OAI O O2 0.000 -2.811 -0.232 0.548
268 CAJ C CR6 0.000 -4.124 -0.167 0.200
268 CAE C CR16 0.000 -4.872 -1.329 0.094
268 HAE H H 0.000 -4.412 -2.290 0.288
268 CAF C CR16 0.000 -4.717 1.062 -0.048
268 HAF H H 0.000 -4.134 1.972 0.035
268 CAD C CR16 0.000 -6.051 1.126 -0.402
268 HAD H H 0.000 -6.513 2.086 -0.596
268 CAB C CR16 0.000 -6.795 -0.034 -0.507
268 HAB H H 0.000 -7.841 0.018 -0.784
268 CAC C CR16 0.000 -6.207 -1.261 -0.260
268 HAC H H 0.000 -6.792 -2.168 -0.343
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
268 OAA n/a CAG START
268 HAA OAA . .
268 CAG OAA CAH .
268 HAG1 CAG . .
268 HAG2 CAG . .
268 CAH CAG OAI .
268 HAH1 CAH . .
268 HAH2 CAH . .
268 OAI CAH CAJ .
268 CAJ OAI CAF .
268 CAE CAJ HAE .
268 HAE CAE . .
268 CAF CAJ CAD .
268 HAF CAF . .
268 CAD CAF CAB .
268 HAD CAD . .
268 CAB CAD CAC .
268 HAB CAB . .
268 CAC CAB HAC .
268 HAC CAC . END
268 CAE CAC . 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
268 CAE CAC double 1.390 0.020
268 CAE CAJ single 1.390 0.020
268 CAC CAB single 1.390 0.020
268 CAB CAD double 1.390 0.020
268 CAD CAF single 1.390 0.020
268 CAF CAJ double 1.390 0.020
268 CAJ OAI single 1.370 0.020
268 OAI CAH single 1.426 0.020
268 CAH CAG single 1.524 0.020
268 CAG OAA single 1.432 0.020
268 HAE CAE single 1.083 0.020
268 HAC CAC single 1.083 0.020
268 HAB CAB single 1.083 0.020
268 HAD CAD single 1.083 0.020
268 HAF CAF single 1.083 0.020
268 HAH1 CAH single 1.092 0.020
268 HAH2 CAH single 1.092 0.020
268 HAG1 CAG single 1.092 0.020
268 HAG2 CAG single 1.092 0.020
268 HAA OAA 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
268 HAA OAA CAG 109.470 3.000
268 OAA CAG HAG1 109.470 3.000
268 OAA CAG HAG2 109.470 3.000
268 OAA CAG CAH 109.470 3.000
268 HAG1 CAG HAG2 107.900 3.000
268 HAG1 CAG CAH 109.470 3.000
268 HAG2 CAG CAH 109.470 3.000
268 CAG CAH HAH1 109.470 3.000
268 CAG CAH HAH2 109.470 3.000
268 CAG CAH OAI 109.470 3.000
268 HAH1 CAH HAH2 107.900 3.000
268 HAH1 CAH OAI 109.470 3.000
268 HAH2 CAH OAI 109.470 3.000
268 CAH OAI CAJ 120.000 3.000
268 OAI CAJ CAE 120.000 3.000
268 OAI CAJ CAF 120.000 3.000
268 CAE CAJ CAF 120.000 3.000
268 CAJ CAE HAE 120.000 3.000
268 CAJ CAE CAC 120.000 3.000
268 HAE CAE CAC 120.000 3.000
268 CAJ CAF HAF 120.000 3.000
268 CAJ CAF CAD 120.000 3.000
268 HAF CAF CAD 120.000 3.000
268 CAF CAD HAD 120.000 3.000
268 CAF CAD CAB 120.000 3.000
268 HAD CAD CAB 120.000 3.000
268 CAD CAB HAB 120.000 3.000
268 CAD CAB CAC 120.000 3.000
268 HAB CAB CAC 120.000 3.000
268 CAB CAC HAC 120.000 3.000
268 CAB CAC CAE 120.000 3.000
268 HAC CAC CAE 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
268 var_1 HAA OAA CAG CAH 179.959 20.000 1
268 var_2 OAA CAG CAH OAI 64.967 20.000 3
268 var_3 CAG CAH OAI CAJ -179.966 20.000 1
268 var_4 CAH OAI CAJ CAF -0.008 20.000 1
268 CONST_1 OAI CAJ CAE CAC 180.000 0.000 0
268 CONST_2 CAJ CAE CAC CAB 0.000 0.000 0
268 CONST_3 OAI CAJ CAF CAD 180.000 0.000 0
268 CONST_4 CAJ CAF CAD CAB 0.000 0.000 0
268 CONST_5 CAF CAD CAB CAC 0.000 0.000 0
268 CONST_6 CAD CAB CAC CAE 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
268 plan-1 CAE 0.020
268 plan-1 CAC 0.020
268 plan-1 CAJ 0.020
268 plan-1 HAE 0.020
268 plan-1 CAB 0.020
268 plan-1 CAD 0.020
268 plan-1 CAF 0.020
268 plan-1 HAC 0.020
268 plan-1 HAB 0.020
268 plan-1 HAD 0.020
268 plan-1 HAF 0.020
268 plan-1 OAI 0.020
# ------------------------------------------------------
|
