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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
PE2 PE2 '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PE2
#
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
PE2 O6 O O 0.000 0.000 0.000 0.000
PE2 C6 C CR6 0.000 -1.035 0.156 0.624
PE2 N1 N NR16 0.000 -1.032 0.194 1.974
PE2 HN1 H H 0.000 -0.136 0.093 2.492
PE2 C2 C CR6 0.000 -2.197 0.363 2.661
PE2 N2 N NH2 0.000 -2.162 0.391 4.033
PE2 HN22 H H 0.000 -1.283 0.284 4.526
PE2 HN21 H H 0.000 -3.016 0.519 4.564
PE2 C5 C CR56 0.000 -2.271 0.306 -0.049
PE2 N7 N NRD5 0.000 -2.640 0.324 -1.353
PE2 C8 C CR15 0.000 -3.927 0.496 -1.433
PE2 H8 H H 0.000 -4.491 0.550 -2.356
PE2 N9 N NR5 0.000 -4.459 0.599 -0.181
PE2 C4 C CR56 0.000 -3.431 0.482 0.714
PE2 N3 N NRD6 0.000 -3.350 0.503 2.049
PE2 "C1'" C CH2 0.000 -5.873 0.799 0.144
PE2 "H1'1" H H 0.000 -6.353 1.366 -0.656
PE2 "H1'2" H H 0.000 -5.955 1.354 1.081
PE2 C12 C CH2 0.000 -6.560 -0.559 0.293
PE2 H121 H H 0.000 -6.077 -1.125 1.092
PE2 H122 H H 0.000 -6.476 -1.113 -0.645
PE2 "C2'" C CH1 0.000 -8.036 -0.351 0.633
PE2 "H2'" H H 0.000 -8.521 0.218 -0.173
PE2 "C3'" C CH2 0.000 -8.152 0.426 1.946
PE2 "H3'1" H H 0.000 -9.206 0.576 2.187
PE2 "H3'2" H H 0.000 -7.662 1.396 1.839
PE2 "O3'" O OH1 0.000 -7.522 -0.314 2.994
PE2 "HO3'" H H 0.000 -7.596 0.178 3.823
PE2 "C4'" C CH2 0.000 -8.723 -1.709 0.782
PE2 "H4'1" H H 0.000 -8.240 -2.275 1.581
PE2 "H4'2" H H 0.000 -8.640 -2.263 -0.156
PE2 "O4'" O OH1 0.000 -10.102 -1.513 1.100
PE2 "HO4'" H H 0.000 -10.536 -2.372 1.194
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
PE2 O6 n/a C6 START
PE2 C6 O6 C5 .
PE2 N1 C6 C2 .
PE2 HN1 N1 . .
PE2 C2 N1 N2 .
PE2 N2 C2 HN21 .
PE2 HN22 N2 . .
PE2 HN21 N2 . .
PE2 C5 C6 N7 .
PE2 N7 C5 C8 .
PE2 C8 N7 N9 .
PE2 H8 C8 . .
PE2 N9 C8 "C1'" .
PE2 C4 N9 N3 .
PE2 N3 C4 . .
PE2 "C1'" N9 C12 .
PE2 "H1'1" "C1'" . .
PE2 "H1'2" "C1'" . .
PE2 C12 "C1'" "C2'" .
PE2 H121 C12 . .
PE2 H122 C12 . .
PE2 "C2'" C12 "C4'" .
PE2 "H2'" "C2'" . .
PE2 "C3'" "C2'" "O3'" .
PE2 "H3'1" "C3'" . .
PE2 "H3'2" "C3'" . .
PE2 "O3'" "C3'" "HO3'" .
PE2 "HO3'" "O3'" . .
PE2 "C4'" "C2'" "O4'" .
PE2 "H4'1" "C4'" . .
PE2 "H4'2" "C4'" . .
PE2 "O4'" "C4'" "HO4'" .
PE2 "HO4'" "O4'" . END
PE2 C2 N3 . ADD
PE2 C4 C5 . 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
PE2 C2 N3 double 1.350 0.020
PE2 N2 C2 single 1.355 0.020
PE2 C2 N1 single 1.337 0.020
PE2 C4 C5 double 1.490 0.020
PE2 C4 N9 single 1.337 0.020
PE2 N3 C4 single 1.355 0.020
PE2 C5 C6 single 1.490 0.020
PE2 N7 C5 single 1.350 0.020
PE2 "O4'" "C4'" single 1.432 0.020
PE2 "C4'" "C2'" single 1.524 0.020
PE2 "H4'1" "C4'" single 1.092 0.020
PE2 "H4'2" "C4'" single 1.092 0.020
PE2 "HO4'" "O4'" single 0.967 0.020
PE2 "O3'" "C3'" single 1.432 0.020
PE2 "C3'" "C2'" single 1.524 0.020
PE2 "H3'1" "C3'" single 1.092 0.020
PE2 "H3'2" "C3'" single 1.092 0.020
PE2 "HO3'" "O3'" single 0.967 0.020
PE2 "C2'" C12 single 1.524 0.020
PE2 "H2'" "C2'" single 1.099 0.020
PE2 C12 "C1'" single 1.524 0.020
PE2 H121 C12 single 1.092 0.020
PE2 H122 C12 single 1.092 0.020
PE2 "C1'" N9 single 1.462 0.020
PE2 "H1'1" "C1'" single 1.092 0.020
PE2 "H1'2" "C1'" single 1.092 0.020
PE2 N9 C8 single 1.337 0.020
PE2 HN21 N2 single 1.010 0.020
PE2 HN22 N2 single 1.010 0.020
PE2 N1 C6 single 1.337 0.020
PE2 HN1 N1 single 1.040 0.020
PE2 C6 O6 double 1.250 0.020
PE2 C8 N7 double 1.350 0.020
PE2 H8 C8 single 1.083 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
PE2 O6 C6 N1 120.000 3.000
PE2 O6 C6 C5 120.000 3.000
PE2 N1 C6 C5 120.000 3.000
PE2 C6 N1 HN1 120.000 3.000
PE2 C6 N1 C2 120.000 3.000
PE2 HN1 N1 C2 120.000 3.000
PE2 N1 C2 N2 120.000 3.000
PE2 N1 C2 N3 120.000 3.000
PE2 N2 C2 N3 120.000 3.000
PE2 C2 N2 HN22 120.000 3.000
PE2 C2 N2 HN21 120.000 3.000
PE2 HN22 N2 HN21 120.000 3.000
PE2 C6 C5 N7 132.000 3.000
PE2 C6 C5 C4 120.000 3.000
PE2 N7 C5 C4 108.000 3.000
PE2 C5 N7 C8 108.000 3.000
PE2 N7 C8 H8 126.000 3.000
PE2 N7 C8 N9 108.000 3.000
PE2 H8 C8 N9 126.000 3.000
PE2 C8 N9 C4 108.000 3.000
PE2 C8 N9 "C1'" 126.000 3.000
PE2 C4 N9 "C1'" 126.000 3.000
PE2 N9 C4 N3 132.000 3.000
PE2 N9 C4 C5 108.000 3.000
PE2 N3 C4 C5 120.000 3.000
PE2 C4 N3 C2 120.000 3.000
PE2 N9 "C1'" "H1'1" 109.500 3.000
PE2 N9 "C1'" "H1'2" 109.500 3.000
PE2 N9 "C1'" C12 109.500 3.000
PE2 "H1'1" "C1'" "H1'2" 107.900 3.000
PE2 "H1'1" "C1'" C12 109.470 3.000
PE2 "H1'2" "C1'" C12 109.470 3.000
PE2 "C1'" C12 H121 109.470 3.000
PE2 "C1'" C12 H122 109.470 3.000
PE2 "C1'" C12 "C2'" 111.000 3.000
PE2 H121 C12 H122 107.900 3.000
PE2 H121 C12 "C2'" 109.470 3.000
PE2 H122 C12 "C2'" 109.470 3.000
PE2 C12 "C2'" "H2'" 108.340 3.000
PE2 C12 "C2'" "C3'" 109.470 3.000
PE2 C12 "C2'" "C4'" 109.470 3.000
PE2 "H2'" "C2'" "C3'" 108.340 3.000
PE2 "H2'" "C2'" "C4'" 108.340 3.000
PE2 "C3'" "C2'" "C4'" 109.470 3.000
PE2 "C2'" "C3'" "H3'1" 109.470 3.000
PE2 "C2'" "C3'" "H3'2" 109.470 3.000
PE2 "C2'" "C3'" "O3'" 109.470 3.000
PE2 "H3'1" "C3'" "H3'2" 107.900 3.000
PE2 "H3'1" "C3'" "O3'" 109.470 3.000
PE2 "H3'2" "C3'" "O3'" 109.470 3.000
PE2 "C3'" "O3'" "HO3'" 109.470 3.000
PE2 "C2'" "C4'" "H4'1" 109.470 3.000
PE2 "C2'" "C4'" "H4'2" 109.470 3.000
PE2 "C2'" "C4'" "O4'" 109.470 3.000
PE2 "H4'1" "C4'" "H4'2" 107.900 3.000
PE2 "H4'1" "C4'" "O4'" 109.470 3.000
PE2 "H4'2" "C4'" "O4'" 109.470 3.000
PE2 "C4'" "O4'" "HO4'" 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
PE2 CONST_1 O6 C6 N1 C2 180.000 0.000 0
PE2 CONST_2 C6 N1 C2 N2 180.000 0.000 0
PE2 CONST_3 N1 C2 N3 C4 0.000 0.000 0
PE2 CONST_4 N1 C2 N2 HN21 179.756 0.000 0
PE2 CONST_5 O6 C6 C5 N7 0.000 0.000 0
PE2 CONST_6 C6 C5 N7 C8 180.000 0.000 0
PE2 CONST_7 C5 N7 C8 N9 0.000 0.000 0
PE2 CONST_8 N7 C8 N9 "C1'" 180.000 0.000 0
PE2 CONST_9 C8 N9 C4 N3 180.000 0.000 0
PE2 CONST_10 N9 C4 C5 C6 180.000 0.000 0
PE2 CONST_11 N9 C4 N3 C2 180.000 0.000 0
PE2 var_1 C8 N9 "C1'" C12 89.998 20.000 1
PE2 var_2 N9 "C1'" C12 "C2'" 179.978 20.000 3
PE2 var_3 "C1'" C12 "C2'" "C4'" 180.000 20.000 3
PE2 var_4 C12 "C2'" "C3'" "O3'" -60.049 20.000 3
PE2 var_5 "C2'" "C3'" "O3'" "HO3'" 179.976 20.000 1
PE2 var_6 C12 "C2'" "C4'" "O4'" 179.985 20.000 3
PE2 var_7 "C2'" "C4'" "O4'" "HO4'" -179.990 20.000 1
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
PE2 chir_01 "C2'" "C4'" "C3'" C12 negativ
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
PE2 plan-1 C2 0.020
PE2 plan-1 N3 0.020
PE2 plan-1 N2 0.020
PE2 plan-1 N1 0.020
PE2 plan-1 C6 0.020
PE2 plan-1 C4 0.020
PE2 plan-1 HN1 0.020
PE2 plan-1 C5 0.020
PE2 plan-1 O6 0.020
PE2 plan-1 N9 0.020
PE2 plan-1 N7 0.020
PE2 plan-1 C8 0.020
PE2 plan-1 "C1'" 0.020
PE2 plan-1 H8 0.020
PE2 plan-1 HN22 0.020
PE2 plan-1 HN21 0.020
PE2 plan-2 N2 0.020
PE2 plan-2 C2 0.020
PE2 plan-2 HN21 0.020
PE2 plan-2 HN22 0.020
# ------------------------------------------------------
|
