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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
269 269 '(1R)-3-chloro-1-phenylpropan-1-ol ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_269
#
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
269 CLAB CL CL 0.000 0.000 0.000 0.000
269 CAH C CH2 0.000 -1.447 -0.731 -0.788
269 HAH1 H H 0.000 -1.424 -1.815 -0.656
269 HAH2 H H 0.000 -1.439 -0.496 -1.854
269 CAI C CH2 0.000 -2.718 -0.165 -0.149
269 HAI1 H H 0.000 -2.738 0.919 -0.281
269 HAI2 H H 0.000 -2.723 -0.400 0.918
269 CAK C CH1 0.000 -3.946 -0.786 -0.817
269 HAK H H 0.000 -3.893 -0.625 -1.902
269 OAA O OH1 0.000 -3.979 -2.188 -0.544
269 HAA H H 0.000 -4.026 -2.329 0.411
269 CAJ C CR6 0.000 -5.194 -0.138 -0.274
269 CAF C CR16 0.000 -5.830 0.851 -0.998
269 HAF H H 0.000 -5.432 1.162 -1.956
269 CAG C CR16 0.000 -5.703 -0.536 0.949
269 HAG H H 0.000 -5.204 -1.312 1.517
269 CAE C CR16 0.000 -6.847 0.058 1.447
269 HAE H H 0.000 -7.245 -0.253 2.405
269 CAC C CR16 0.000 -7.484 1.048 0.723
269 HAC H H 0.000 -8.380 1.513 1.114
269 CAD C CR16 0.000 -6.976 1.445 -0.500
269 HAD H H 0.000 -7.475 2.220 -1.068
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
269 CLAB n/a CAH START
269 CAH CLAB CAI .
269 HAH1 CAH . .
269 HAH2 CAH . .
269 CAI CAH CAK .
269 HAI1 CAI . .
269 HAI2 CAI . .
269 CAK CAI CAJ .
269 HAK CAK . .
269 OAA CAK HAA .
269 HAA OAA . .
269 CAJ CAK CAG .
269 CAF CAJ HAF .
269 HAF CAF . .
269 CAG CAJ CAE .
269 HAG CAG . .
269 CAE CAG CAC .
269 HAE CAE . .
269 CAC CAE CAD .
269 HAC CAC . .
269 CAD CAC HAD .
269 HAD CAD . END
269 CAF CAD . 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
269 CAF CAD double 1.390 0.020
269 CAF CAJ single 1.390 0.020
269 CAD CAC single 1.390 0.020
269 CAC CAE double 1.390 0.020
269 CAE CAG single 1.390 0.020
269 CAG CAJ double 1.390 0.020
269 CAJ CAK single 1.480 0.020
269 OAA CAK single 1.432 0.020
269 CAK CAI single 1.524 0.020
269 CAI CAH single 1.524 0.020
269 CAH CLAB single 1.790 0.020
269 HAF CAF single 1.083 0.020
269 HAD CAD single 1.083 0.020
269 HAC CAC single 1.083 0.020
269 HAE CAE single 1.083 0.020
269 HAG CAG single 1.083 0.020
269 HAK CAK single 1.099 0.020
269 HAA OAA single 0.967 0.020
269 HAI1 CAI single 1.092 0.020
269 HAI2 CAI single 1.092 0.020
269 HAH1 CAH single 1.092 0.020
269 HAH2 CAH single 1.092 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
269 CLAB CAH HAH1 109.500 3.000
269 CLAB CAH HAH2 109.500 3.000
269 CLAB CAH CAI 109.500 3.000
269 HAH1 CAH HAH2 107.900 3.000
269 HAH1 CAH CAI 109.470 3.000
269 HAH2 CAH CAI 109.470 3.000
269 CAH CAI HAI1 109.470 3.000
269 CAH CAI HAI2 109.470 3.000
269 CAH CAI CAK 111.000 3.000
269 HAI1 CAI HAI2 107.900 3.000
269 HAI1 CAI CAK 109.470 3.000
269 HAI2 CAI CAK 109.470 3.000
269 CAI CAK HAK 108.340 3.000
269 CAI CAK OAA 109.470 3.000
269 CAI CAK CAJ 109.470 3.000
269 HAK CAK OAA 109.470 3.000
269 HAK CAK CAJ 109.470 3.000
269 OAA CAK CAJ 109.470 3.000
269 CAK OAA HAA 109.470 3.000
269 CAK CAJ CAF 120.000 3.000
269 CAK CAJ CAG 120.000 3.000
269 CAF CAJ CAG 120.000 3.000
269 CAJ CAF HAF 120.000 3.000
269 CAJ CAF CAD 120.000 3.000
269 HAF CAF CAD 120.000 3.000
269 CAJ CAG HAG 120.000 3.000
269 CAJ CAG CAE 120.000 3.000
269 HAG CAG CAE 120.000 3.000
269 CAG CAE HAE 120.000 3.000
269 CAG CAE CAC 120.000 3.000
269 HAE CAE CAC 120.000 3.000
269 CAE CAC HAC 120.000 3.000
269 CAE CAC CAD 120.000 3.000
269 HAC CAC CAD 120.000 3.000
269 CAC CAD HAD 120.000 3.000
269 CAC CAD CAF 120.000 3.000
269 HAD CAD CAF 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
269 var_1 CLAB CAH CAI CAK -179.970 20.000 3
269 var_2 CAH CAI CAK CAJ -174.982 20.000 3
269 var_3 CAI CAK OAA HAA 60.056 20.000 1
269 var_4 CAI CAK CAJ CAG -80.091 20.000 1
269 CONST_1 CAK CAJ CAF CAD 180.000 0.000 0
269 CONST_2 CAJ CAF CAD CAC 0.000 0.000 0
269 CONST_3 CAK CAJ CAG CAE 180.000 0.000 0
269 CONST_4 CAJ CAG CAE CAC 0.000 0.000 0
269 CONST_5 CAG CAE CAC CAD 0.000 0.000 0
269 CONST_6 CAE CAC CAD CAF 0.000 0.000 0
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
269 chir_01 CAK CAJ OAA CAI 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
269 plan-1 CAF 0.020
269 plan-1 CAD 0.020
269 plan-1 CAJ 0.020
269 plan-1 HAF 0.020
269 plan-1 CAC 0.020
269 plan-1 CAE 0.020
269 plan-1 CAG 0.020
269 plan-1 HAD 0.020
269 plan-1 HAC 0.020
269 plan-1 HAE 0.020
269 plan-1 HAG 0.020
269 plan-1 CAK 0.020
# ------------------------------------------------------
|
