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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
22A 22A '7-({[2-hydroxy-1-(hydroxymethyl)ethy' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_22A
#
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
22A O6 O O 0.000 0.000 0.000 0.000
22A C6 C CR6 0.000 -1.121 0.403 0.261
22A N1 N NR16 0.000 -1.360 1.721 0.434
22A HN1 H H 0.000 -0.580 2.403 0.343
22A C5 C CR56 0.000 -2.196 -0.498 0.402
22A N7 N NR15 0.000 -2.321 -1.865 0.306
22A H14 H H 0.000 -1.551 -2.529 0.092
22A C8 C CR15 0.000 -3.619 -2.203 0.537
22A H8 H H 0.000 -4.014 -3.212 0.526
22A C9 C CR5 0.000 -4.338 -1.088 0.781
22A C4 C CR56 0.000 -3.463 0.016 0.703
22A N3 N NRD6 0.000 -3.619 1.353 0.854
22A C2 C CR16 0.000 -2.610 2.164 0.724
22A H2 H H 0.000 -2.773 3.227 0.852
22A C10 C CH2 0.000 -5.813 -1.032 1.083
22A H10 H H 0.000 -5.996 -0.292 1.864
22A H10A H H 0.000 -6.151 -2.012 1.425
22A "N1'" N NH1 0.000 -6.548 -0.656 -0.132
22A "HN1'" H H 0.000 -6.117 -0.467 -1.026
22A "C2'" C CH1 0.000 -7.993 -0.591 0.124
22A "H2'" H H 0.000 -8.271 -1.366 0.851
22A "C3'" C CH2 0.000 -8.350 0.786 0.686
22A "H3'" H H 0.000 -7.742 0.986 1.571
22A "H3'A" H H 0.000 -9.406 0.804 0.961
22A "O6'" O OH1 0.000 -8.096 1.785 -0.303
22A "HO6'" H H 0.000 -8.322 2.655 0.053
22A "C4'" C CH2 0.000 -8.753 -0.821 -1.183
22A "H4'" H H 0.000 -9.825 -0.863 -0.976
22A "H4'A" H H 0.000 -8.433 -1.765 -1.628
22A "O5'" O OH1 0.000 -8.482 0.251 -2.087
22A "HO5'" H H 0.000 -8.964 0.105 -2.913
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
22A O6 n/a C6 START
22A C6 O6 C5 .
22A N1 C6 HN1 .
22A HN1 N1 . .
22A C5 C6 N7 .
22A N7 C5 C8 .
22A H14 N7 . .
22A C8 N7 C9 .
22A H8 C8 . .
22A C9 C8 C10 .
22A C4 C9 N3 .
22A N3 C4 C2 .
22A C2 N3 H2 .
22A H2 C2 . .
22A C10 C9 "N1'" .
22A H10 C10 . .
22A H10A C10 . .
22A "N1'" C10 "C2'" .
22A "HN1'" "N1'" . .
22A "C2'" "N1'" "C4'" .
22A "H2'" "C2'" . .
22A "C3'" "C2'" "O6'" .
22A "H3'" "C3'" . .
22A "H3'A" "C3'" . .
22A "O6'" "C3'" "HO6'" .
22A "HO6'" "O6'" . .
22A "C4'" "C2'" "O5'" .
22A "H4'" "C4'" . .
22A "H4'A" "C4'" . .
22A "O5'" "C4'" "HO5'" .
22A "HO5'" "O5'" . END
22A N1 C2 . ADD
22A 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
22A N1 C2 single 1.337 0.020
22A HN1 N1 single 1.040 0.020
22A C2 N3 double 1.337 0.020
22A H2 C2 single 1.083 0.020
22A N3 C4 single 1.355 0.020
22A C4 C9 single 1.490 0.020
22A C4 C5 double 1.490 0.020
22A N1 C6 single 1.337 0.020
22A C5 C6 single 1.490 0.020
22A C6 O6 double 1.250 0.020
22A N7 C5 single 1.340 0.020
22A C8 N7 single 1.350 0.020
22A C9 C8 double 1.387 0.020
22A H8 C8 single 1.083 0.020
22A C10 C9 single 1.510 0.020
22A "C2'" "N1'" single 1.450 0.020
22A "HN1'" "N1'" single 1.010 0.020
22A "N1'" C10 single 1.450 0.020
22A H10 C10 single 1.092 0.020
22A H10A C10 single 1.092 0.020
22A "C4'" "C2'" single 1.524 0.020
22A "C3'" "C2'" single 1.524 0.020
22A "H2'" "C2'" single 1.099 0.020
22A "O6'" "C3'" single 1.432 0.020
22A "H3'" "C3'" single 1.092 0.020
22A "H3'A" "C3'" single 1.092 0.020
22A "H4'" "C4'" single 1.092 0.020
22A "H4'A" "C4'" single 1.092 0.020
22A "O5'" "C4'" single 1.432 0.020
22A "HO5'" "O5'" single 0.967 0.020
22A "HO6'" "O6'" single 0.967 0.020
22A H14 N7 single 1.040 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
22A O6 C6 N1 120.000 3.000
22A O6 C6 C5 120.000 3.000
22A N1 C6 C5 120.000 3.000
22A C6 N1 HN1 120.000 3.000
22A C6 N1 C2 120.000 3.000
22A HN1 N1 C2 120.000 3.000
22A C6 C5 N7 132.000 3.000
22A C6 C5 C4 120.000 3.000
22A N7 C5 C4 108.000 3.000
22A C5 N7 H14 126.000 3.000
22A C5 N7 C8 108.000 3.000
22A H14 N7 C8 126.000 3.000
22A N7 C8 H8 126.000 3.000
22A N7 C8 C9 108.000 3.000
22A H8 C8 C9 126.000 3.000
22A C8 C9 C4 108.000 3.000
22A C8 C9 C10 126.000 3.000
22A C4 C9 C10 126.000 3.000
22A C9 C4 N3 120.000 3.000
22A C9 C4 C5 108.000 3.000
22A N3 C4 C5 120.000 3.000
22A C4 N3 C2 120.000 3.000
22A N3 C2 H2 120.000 3.000
22A N3 C2 N1 120.000 3.000
22A H2 C2 N1 120.000 3.000
22A C9 C10 H10 109.470 3.000
22A C9 C10 H10A 109.470 3.000
22A C9 C10 "N1'" 109.500 3.000
22A H10 C10 H10A 107.900 3.000
22A H10 C10 "N1'" 109.470 3.000
22A H10A C10 "N1'" 109.470 3.000
22A C10 "N1'" "HN1'" 118.500 3.000
22A C10 "N1'" "C2'" 120.000 3.000
22A "HN1'" "N1'" "C2'" 118.500 3.000
22A "N1'" "C2'" "H2'" 108.550 3.000
22A "N1'" "C2'" "C3'" 110.000 3.000
22A "N1'" "C2'" "C4'" 110.000 3.000
22A "H2'" "C2'" "C3'" 108.340 3.000
22A "H2'" "C2'" "C4'" 108.340 3.000
22A "C3'" "C2'" "C4'" 109.470 3.000
22A "C2'" "C3'" "H3'" 109.470 3.000
22A "C2'" "C3'" "H3'A" 109.470 3.000
22A "C2'" "C3'" "O6'" 109.470 3.000
22A "H3'" "C3'" "H3'A" 107.900 3.000
22A "H3'" "C3'" "O6'" 109.470 3.000
22A "H3'A" "C3'" "O6'" 109.470 3.000
22A "C3'" "O6'" "HO6'" 109.470 3.000
22A "C2'" "C4'" "H4'" 109.470 3.000
22A "C2'" "C4'" "H4'A" 109.470 3.000
22A "C2'" "C4'" "O5'" 109.470 3.000
22A "H4'" "C4'" "H4'A" 107.900 3.000
22A "H4'" "C4'" "O5'" 109.470 3.000
22A "H4'A" "C4'" "O5'" 109.470 3.000
22A "C4'" "O5'" "HO5'" 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
22A CONST_1 O6 C6 N1 C2 180.000 0.000 0
22A CONST_2 C6 N1 C2 N3 0.000 0.000 0
22A CONST_3 O6 C6 C5 N7 0.000 0.000 0
22A CONST_4 C6 C5 N7 C8 180.000 0.000 0
22A CONST_5 C5 N7 C8 C9 0.000 0.000 0
22A CONST_6 N7 C8 C9 C10 180.000 0.000 0
22A CONST_7 C8 C9 C4 N3 180.000 0.000 0
22A CONST_8 C9 C4 C5 C6 180.000 0.000 0
22A CONST_9 C9 C4 N3 C2 180.000 0.000 0
22A CONST_10 C4 N3 C2 N1 0.000 0.000 0
22A var_1 C8 C9 C10 "N1'" -99.942 20.000 2
22A var_2 C9 C10 "N1'" "C2'" -179.975 20.000 3
22A var_3 C10 "N1'" "C2'" "C4'" -154.959 20.000 3
22A var_4 "N1'" "C2'" "C3'" "O6'" 65.007 20.000 3
22A var_5 "C2'" "C3'" "O6'" "HO6'" -179.980 20.000 1
22A var_6 "N1'" "C2'" "C4'" "O5'" -65.050 20.000 3
22A var_7 "C2'" "C4'" "O5'" "HO5'" 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
22A chir_01 "C2'" "N1'" "C3'" "C4'" 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
22A plan-1 N1 0.020
22A plan-1 C2 0.020
22A plan-1 C6 0.020
22A plan-1 HN1 0.020
22A plan-1 N3 0.020
22A plan-1 H2 0.020
22A plan-1 C4 0.020
22A plan-1 C5 0.020
22A plan-1 C9 0.020
22A plan-1 N7 0.020
22A plan-1 C8 0.020
22A plan-1 O6 0.020
22A plan-1 H14 0.020
22A plan-1 H8 0.020
22A plan-1 C10 0.020
22A plan-2 "N1'" 0.020
22A plan-2 C10 0.020
22A plan-2 "C2'" 0.020
22A plan-2 "HN1'" 0.020
# ------------------------------------------------------
|
