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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
217 217 '(2S)-HEX-5-ENE-1,2-DIOL ' non-polymer 20 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_217
#
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
217 O2 O OH1 0.000 0.000 0.000 0.000
217 HO2 H H 0.000 0.130 -0.057 0.956
217 C2 C CH1 0.000 -0.973 1.006 -0.289
217 H2 H H 0.000 -1.122 1.072 -1.376
217 C1 C CH2 0.000 -0.484 2.356 0.242
217 H11 H H 0.000 -0.252 2.266 1.305
217 H12 H H 0.000 -1.265 3.106 0.102
217 O1 O OH1 0.000 0.690 2.750 -0.471
217 HO1 H H 0.000 0.999 3.602 -0.136
217 C3 C CH2 0.000 -2.297 0.643 0.385
217 H31 H H 0.000 -3.013 1.455 0.240
217 H32 H H 0.000 -2.131 0.493 1.454
217 C4 C CH2 0.000 -2.849 -0.642 -0.233
217 H41 H H 0.000 -2.132 -1.452 -0.087
217 H42 H H 0.000 -3.013 -0.490 -1.302
217 C5 C C1 0.000 -4.154 -1.000 0.431
217 H5 H H 0.000 -4.202 -1.108 1.501
217 C6 C C2 0.000 -5.231 -1.179 -0.293
217 H62 H H 0.000 -6.159 -1.433 0.185
217 H61 H H 0.000 -5.180 -1.071 -1.361
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
217 O2 n/a C2 START
217 HO2 O2 . .
217 C2 O2 C3 .
217 H2 C2 . .
217 C1 C2 O1 .
217 H11 C1 . .
217 H12 C1 . .
217 O1 C1 HO1 .
217 HO1 O1 . .
217 C3 C2 C4 .
217 H31 C3 . .
217 H32 C3 . .
217 C4 C3 C5 .
217 H41 C4 . .
217 H42 C4 . .
217 C5 C4 C6 .
217 H5 C5 . .
217 C6 C5 H61 .
217 H62 C6 . .
217 H61 C6 . 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
217 C1 C2 single 1.524 0.020
217 O1 C1 single 1.432 0.020
217 H11 C1 single 1.092 0.020
217 H12 C1 single 1.092 0.020
217 C3 C2 single 1.524 0.020
217 C2 O2 single 1.432 0.020
217 H2 C2 single 1.099 0.020
217 C4 C3 single 1.524 0.020
217 H31 C3 single 1.092 0.020
217 H32 C3 single 1.092 0.020
217 C5 C4 single 1.510 0.020
217 H41 C4 single 1.092 0.020
217 H42 C4 single 1.092 0.020
217 C6 C5 double 1.320 0.020
217 H5 C5 single 1.077 0.020
217 H61 C6 single 1.077 0.020
217 H62 C6 single 1.077 0.020
217 HO1 O1 single 0.967 0.020
217 HO2 O2 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
217 HO2 O2 C2 109.470 3.000
217 O2 C2 H2 109.470 3.000
217 O2 C2 C1 109.470 3.000
217 O2 C2 C3 109.470 3.000
217 H2 C2 C1 108.340 3.000
217 H2 C2 C3 108.340 3.000
217 C1 C2 C3 109.470 3.000
217 C2 C1 H11 109.470 3.000
217 C2 C1 H12 109.470 3.000
217 C2 C1 O1 109.470 3.000
217 H11 C1 H12 107.900 3.000
217 H11 C1 O1 109.470 3.000
217 H12 C1 O1 109.470 3.000
217 C1 O1 HO1 109.470 3.000
217 C2 C3 H31 109.470 3.000
217 C2 C3 H32 109.470 3.000
217 C2 C3 C4 111.000 3.000
217 H31 C3 H32 107.900 3.000
217 H31 C3 C4 109.470 3.000
217 H32 C3 C4 109.470 3.000
217 C3 C4 H41 109.470 3.000
217 C3 C4 H42 109.470 3.000
217 C3 C4 C5 109.470 3.000
217 H41 C4 H42 107.900 3.000
217 H41 C4 C5 109.470 3.000
217 H42 C4 C5 109.470 3.000
217 C4 C5 H5 120.000 3.000
217 C4 C5 C6 120.000 3.000
217 H5 C5 C6 120.000 3.000
217 C5 C6 H62 120.000 3.000
217 C5 C6 H61 120.000 3.000
217 H62 C6 H61 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
217 var_1 HO2 O2 C2 C3 -60.033 20.000 1
217 var_2 O2 C2 C1 O1 65.009 20.000 3
217 var_3 C2 C1 O1 HO1 -179.992 20.000 1
217 var_4 O2 C2 C3 C4 -64.991 20.000 3
217 var_5 C2 C3 C4 C5 -179.970 20.000 3
217 var_6 C3 C4 C5 C6 124.975 20.000 1
217 CONST_1 C4 C5 C6 H61 0.041 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
217 chir_01 C2 C1 C3 O2 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
217 plan-1 C5 0.020
217 plan-1 C4 0.020
217 plan-1 C6 0.020
217 plan-1 H5 0.020
217 plan-1 H61 0.020
217 plan-1 H62 0.020
# ------------------------------------------------------
|
