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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
261 261 '2-ethoxyphenol ' non-polymer 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_261
#
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
261 OAB O OH1 0.000 0.000 0.000 0.000
261 HAB H H 0.000 0.318 0.077 -0.910
261 CAI C CR6 0.000 -1.356 0.106 0.016
261 CAE C CR16 0.000 -1.954 1.348 0.151
261 HAE H H 0.000 -1.342 2.236 0.240
261 CAC C CR16 0.000 -3.333 1.453 0.172
261 HAC H H 0.000 -3.800 2.424 0.282
261 CAD C CR16 0.000 -4.116 0.320 0.054
261 HAD H H 0.000 -5.196 0.407 0.072
261 CAF C CR16 0.000 -3.527 -0.921 -0.087
261 HAF H H 0.000 -4.143 -1.807 -0.179
261 CAJ C CR6 0.000 -2.145 -1.033 -0.110
261 OAH O O2 0.000 -1.563 -2.255 -0.248
261 CAG C CH2 0.000 -2.436 -3.380 -0.365
261 HAG1 H H 0.000 -3.073 -3.256 -1.243
261 HAG2 H H 0.000 -3.060 -3.451 0.528
261 CAA C CH3 0.000 -1.605 -4.656 -0.512
261 HAA3 H H 0.000 -2.250 -5.494 -0.600
261 HAA2 H H 0.000 -0.999 -4.589 -1.379
261 HAA1 H H 0.000 -0.986 -4.779 0.340
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
261 OAB n/a CAI START
261 HAB OAB . .
261 CAI OAB CAJ .
261 CAE CAI CAC .
261 HAE CAE . .
261 CAC CAE CAD .
261 HAC CAC . .
261 CAD CAC CAF .
261 HAD CAD . .
261 CAF CAD HAF .
261 HAF CAF . .
261 CAJ CAI OAH .
261 OAH CAJ CAG .
261 CAG OAH CAA .
261 HAG1 CAG . .
261 HAG2 CAG . .
261 CAA CAG HAA1 .
261 HAA3 CAA . .
261 HAA2 CAA . .
261 HAA1 CAA . END
261 CAJ CAF . 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
261 CAA CAG single 1.513 0.020
261 CAG OAH single 1.426 0.020
261 OAH CAJ single 1.370 0.020
261 CAJ CAF double 1.390 0.020
261 CAJ CAI single 1.487 0.020
261 CAF CAD single 1.390 0.020
261 CAD CAC double 1.390 0.020
261 CAC CAE single 1.390 0.020
261 CAE CAI double 1.390 0.020
261 CAI OAB single 1.362 0.020
261 HAA1 CAA single 1.059 0.020
261 HAA2 CAA single 1.059 0.020
261 HAA3 CAA single 1.059 0.020
261 HAG1 CAG single 1.092 0.020
261 HAG2 CAG single 1.092 0.020
261 HAF CAF single 1.083 0.020
261 HAD CAD single 1.083 0.020
261 HAC CAC single 1.083 0.020
261 HAE CAE single 1.083 0.020
261 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
261 HAB OAB CAI 109.470 3.000
261 OAB CAI CAE 120.000 3.000
261 OAB CAI CAJ 120.000 3.000
261 CAE CAI CAJ 120.000 3.000
261 CAI CAE HAE 120.000 3.000
261 CAI CAE CAC 120.000 3.000
261 HAE CAE CAC 120.000 3.000
261 CAE CAC HAC 120.000 3.000
261 CAE CAC CAD 120.000 3.000
261 HAC CAC CAD 120.000 3.000
261 CAC CAD HAD 120.000 3.000
261 CAC CAD CAF 120.000 3.000
261 HAD CAD CAF 120.000 3.000
261 CAD CAF HAF 120.000 3.000
261 CAD CAF CAJ 120.000 3.000
261 HAF CAF CAJ 120.000 3.000
261 CAI CAJ OAH 120.000 3.000
261 CAI CAJ CAF 120.000 3.000
261 OAH CAJ CAF 120.000 3.000
261 CAJ OAH CAG 120.000 3.000
261 OAH CAG HAG1 109.470 3.000
261 OAH CAG HAG2 109.470 3.000
261 OAH CAG CAA 109.470 3.000
261 HAG1 CAG HAG2 107.900 3.000
261 HAG1 CAG CAA 109.470 3.000
261 HAG2 CAG CAA 109.470 3.000
261 CAG CAA HAA3 109.470 3.000
261 CAG CAA HAA2 109.470 3.000
261 CAG CAA HAA1 109.470 3.000
261 HAA3 CAA HAA2 109.470 3.000
261 HAA3 CAA HAA1 109.470 3.000
261 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
261 var_1 HAB OAB CAI CAJ 89.998 20.000 1
261 CONST_1 OAB CAI CAE CAC 180.000 0.000 0
261 CONST_2 CAI CAE CAC CAD 0.000 0.000 0
261 CONST_3 CAE CAC CAD CAF 0.000 0.000 0
261 CONST_4 CAC CAD CAF CAJ 0.000 0.000 0
261 CONST_5 OAB CAI CAJ OAH 0.000 0.000 0
261 CONST_6 CAI CAJ CAF CAD 0.000 0.000 0
261 var_2 CAI CAJ OAH CAG 179.679 20.000 1
261 var_3 CAJ OAH CAG CAA 179.994 20.000 1
261 var_4 OAH CAG CAA HAA1 60.033 20.000 3
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
261 plan-1 CAJ 0.020
261 plan-1 OAH 0.020
261 plan-1 CAF 0.020
261 plan-1 CAI 0.020
261 plan-1 CAD 0.020
261 plan-1 CAC 0.020
261 plan-1 CAE 0.020
261 plan-1 HAF 0.020
261 plan-1 HAD 0.020
261 plan-1 HAC 0.020
261 plan-1 HAE 0.020
261 plan-1 OAB 0.020
# ------------------------------------------------------
|
