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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
223 223 '(3R,4R)-1-[(4-AMINO-5H-PYRROLO[3,2-D' non-polymer 36 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_223
#
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
223 "O3'" O OH1 0.000 0.000 0.000 0.000
223 "HO3'" H H 0.000 0.131 -0.473 0.832
223 "C3'" C CH1 0.000 -0.516 -0.896 -0.972
223 "H3'" H H 0.000 0.137 -1.775 -1.065
223 "C4'" C CH1 0.000 -0.635 -0.178 -2.320
223 "H4'" H H 0.000 -0.704 0.905 -2.144
223 "C5'" C CH2 0.000 0.534 -0.456 -3.252
223 "H5'1" H H 0.000 0.364 0.033 -4.214
223 "H5'2" H H 0.000 0.637 -1.532 -3.405
223 "O5'" O OH1 0.000 1.718 0.055 -2.663
223 "HO5'" H H 0.000 1.899 0.934 -3.022
223 "C6'" C CH2 0.000 -1.964 -0.680 -2.869
223 "H6'2" H H 0.000 -1.909 -1.686 -3.290
223 "H6'1" H H 0.000 -2.416 -0.005 -3.599
223 "C2'" C CH2 0.000 -1.942 -1.330 -0.623
223 "H2'1" H H 0.000 -2.247 -0.971 0.362
223 "H2'2" H H 0.000 -2.060 -2.414 -0.668
223 "N1'" N NT 0.000 -2.779 -0.702 -1.654
223 C10 C CH2 0.000 -4.046 -1.393 -1.843
223 H101 H H 0.000 -3.833 -2.418 -2.152
223 H102 H H 0.000 -4.597 -0.883 -2.636
223 C9 C CR5 0.000 -4.870 -1.408 -0.588
223 C4 C CR56 0.000 -5.809 -0.437 -0.212
223 N3 N NRD6 0.000 -6.200 0.701 -0.835
223 C2 C CR16 0.000 -7.140 1.378 -0.144
223 H2 H H 0.000 -7.487 2.297 -0.600
223 C8 C CR15 0.000 -4.825 -2.374 0.371
223 H8 H H 0.000 -4.197 -3.256 0.365
223 N7 N NR15 0.000 -5.724 -2.023 1.347
223 HN7 H H 0.000 -5.912 -2.569 2.212
223 C5 C CR56 0.000 -6.337 -0.842 1.010
223 C6 C CR6 0.000 -7.299 -0.076 1.643
223 N1 N NRD6 0.000 -7.707 1.063 1.042
223 N6 N NH2 0.000 -7.845 -0.467 2.877
223 HN62 H H 0.000 -7.602 0.025 3.736
223 HN61 H H 0.000 -8.493 -1.251 2.938
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
223 "O3'" n/a "C3'" START
223 "HO3'" "O3'" . .
223 "C3'" "O3'" "C2'" .
223 "H3'" "C3'" . .
223 "C4'" "C3'" "C6'" .
223 "H4'" "C4'" . .
223 "C5'" "C4'" "O5'" .
223 "H5'1" "C5'" . .
223 "H5'2" "C5'" . .
223 "O5'" "C5'" "HO5'" .
223 "HO5'" "O5'" . .
223 "C6'" "C4'" "H6'1" .
223 "H6'2" "C6'" . .
223 "H6'1" "C6'" . .
223 "C2'" "C3'" "N1'" .
223 "H2'1" "C2'" . .
223 "H2'2" "C2'" . .
223 "N1'" "C2'" C10 .
223 C10 "N1'" C9 .
223 H101 C10 . .
223 H102 C10 . .
223 C9 C10 C8 .
223 C4 C9 N3 .
223 N3 C4 C2 .
223 C2 N3 H2 .
223 H2 C2 . .
223 C8 C9 N7 .
223 H8 C8 . .
223 N7 C8 C5 .
223 HN7 N7 . .
223 C5 N7 C6 .
223 C6 C5 N6 .
223 N1 C6 . .
223 N6 C6 HN61 .
223 HN62 N6 . .
223 HN61 N6 . END
223 N1 C2 . ADD
223 C4 C5 . ADD
223 "N1'" "C6'" . 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
223 N1 C6 single 1.350 0.020
223 N1 C2 double 1.337 0.020
223 C2 N3 single 1.337 0.020
223 H2 C2 single 1.083 0.020
223 C4 C5 single 1.490 0.020
223 C4 C9 single 1.490 0.020
223 N3 C4 double 1.355 0.020
223 C5 N7 single 1.340 0.020
223 C6 C5 double 1.490 0.020
223 N6 C6 single 1.355 0.020
223 N7 C8 single 1.350 0.020
223 C8 C9 double 1.387 0.020
223 H8 C8 single 1.083 0.020
223 HN61 N6 single 1.010 0.020
223 HN62 N6 single 1.010 0.020
223 C9 C10 single 1.510 0.020
223 HN7 N7 single 1.040 0.020
223 C10 "N1'" single 1.469 0.020
223 H101 C10 single 1.092 0.020
223 H102 C10 single 1.092 0.020
223 "N1'" "C6'" single 1.469 0.020
223 "N1'" "C2'" single 1.469 0.020
223 "C6'" "C4'" single 1.524 0.020
223 "H6'1" "C6'" single 1.092 0.020
223 "H6'2" "C6'" single 1.092 0.020
223 "C4'" "C3'" single 1.524 0.020
223 "C5'" "C4'" single 1.524 0.020
223 "H4'" "C4'" single 1.099 0.020
223 "O5'" "C5'" single 1.432 0.020
223 "H5'1" "C5'" single 1.092 0.020
223 "H5'2" "C5'" single 1.092 0.020
223 "HO5'" "O5'" single 0.967 0.020
223 "C2'" "C3'" single 1.524 0.020
223 "C3'" "O3'" single 1.432 0.020
223 "H3'" "C3'" single 1.099 0.020
223 "HO3'" "O3'" single 0.967 0.020
223 "H2'1" "C2'" single 1.092 0.020
223 "H2'2" "C2'" 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
223 "HO3'" "O3'" "C3'" 109.470 3.000
223 "O3'" "C3'" "H3'" 109.470 3.000
223 "O3'" "C3'" "C4'" 109.470 3.000
223 "O3'" "C3'" "C2'" 109.470 3.000
223 "H3'" "C3'" "C4'" 108.340 3.000
223 "H3'" "C3'" "C2'" 108.340 3.000
223 "C4'" "C3'" "C2'" 111.000 3.000
223 "C3'" "C4'" "H4'" 108.340 3.000
223 "C3'" "C4'" "C5'" 111.000 3.000
223 "C3'" "C4'" "C6'" 111.000 3.000
223 "H4'" "C4'" "C5'" 108.340 3.000
223 "H4'" "C4'" "C6'" 108.340 3.000
223 "C5'" "C4'" "C6'" 109.470 3.000
223 "C4'" "C5'" "H5'1" 109.470 3.000
223 "C4'" "C5'" "H5'2" 109.470 3.000
223 "C4'" "C5'" "O5'" 109.470 3.000
223 "H5'1" "C5'" "H5'2" 107.900 3.000
223 "H5'1" "C5'" "O5'" 109.470 3.000
223 "H5'2" "C5'" "O5'" 109.470 3.000
223 "C5'" "O5'" "HO5'" 109.470 3.000
223 "C4'" "C6'" "H6'2" 109.470 3.000
223 "C4'" "C6'" "H6'1" 109.470 3.000
223 "C4'" "C6'" "N1'" 109.500 3.000
223 "H6'2" "C6'" "H6'1" 107.900 3.000
223 "H6'2" "C6'" "N1'" 109.470 3.000
223 "H6'1" "C6'" "N1'" 109.470 3.000
223 "C3'" "C2'" "H2'1" 109.470 3.000
223 "C3'" "C2'" "H2'2" 109.470 3.000
223 "C3'" "C2'" "N1'" 109.500 3.000
223 "H2'1" "C2'" "H2'2" 107.900 3.000
223 "H2'1" "C2'" "N1'" 109.470 3.000
223 "H2'2" "C2'" "N1'" 109.470 3.000
223 "C2'" "N1'" C10 109.470 3.000
223 "C2'" "N1'" "C6'" 109.470 3.000
223 C10 "N1'" "C6'" 109.470 3.000
223 "N1'" C10 H101 109.470 3.000
223 "N1'" C10 H102 109.470 3.000
223 "N1'" C10 C9 109.500 3.000
223 H101 C10 H102 107.900 3.000
223 H101 C10 C9 109.470 3.000
223 H102 C10 C9 109.470 3.000
223 C10 C9 C4 126.000 3.000
223 C10 C9 C8 126.000 3.000
223 C4 C9 C8 108.000 3.000
223 C9 C4 N3 120.000 3.000
223 C9 C4 C5 108.000 3.000
223 N3 C4 C5 120.000 3.000
223 C4 N3 C2 120.000 3.000
223 N3 C2 H2 120.000 3.000
223 N3 C2 N1 120.000 3.000
223 H2 C2 N1 120.000 3.000
223 C9 C8 H8 126.000 3.000
223 C9 C8 N7 108.000 3.000
223 H8 C8 N7 126.000 3.000
223 C8 N7 HN7 126.000 3.000
223 C8 N7 C5 108.000 3.000
223 HN7 N7 C5 126.000 3.000
223 N7 C5 C6 132.000 3.000
223 N7 C5 C4 108.000 3.000
223 C6 C5 C4 120.000 3.000
223 C5 C6 N1 120.000 3.000
223 C5 C6 N6 120.000 3.000
223 N1 C6 N6 120.000 3.000
223 C6 N1 C2 120.000 3.000
223 C6 N6 HN62 120.000 3.000
223 C6 N6 HN61 120.000 3.000
223 HN62 N6 HN61 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
223 var_1 "HO3'" "O3'" "C3'" "C2'" 68.130 20.000 1
223 var_2 "O3'" "C3'" "C4'" "C6'" -150.000 20.000 3
223 var_3 "C3'" "C4'" "C5'" "O5'" -63.561 20.000 3
223 var_4 "C4'" "C5'" "O5'" "HO5'" -96.395 20.000 1
223 var_5 "C3'" "C4'" "C6'" "N1'" 30.000 20.000 3
223 var_6 "O3'" "C3'" "C2'" "N1'" 120.000 20.000 3
223 var_7 "C3'" "C2'" "N1'" C10 150.000 20.000 1
223 var_8 "C2'" "N1'" "C6'" "C4'" -60.000 20.000 1
223 var_9 "C2'" "N1'" C10 C9 60.490 20.000 1
223 var_10 "N1'" C10 C9 C8 -90.032 20.000 2
223 CONST_1 C10 C9 C4 N3 0.000 0.000 0
223 CONST_2 C9 C4 C5 N7 0.000 0.000 0
223 CONST_3 C9 C4 N3 C2 180.000 0.000 0
223 CONST_4 C4 N3 C2 N1 0.000 0.000 0
223 CONST_5 C10 C9 C8 N7 180.000 0.000 0
223 CONST_6 C9 C8 N7 C5 0.000 0.000 0
223 CONST_7 C8 N7 C5 C6 180.000 0.000 0
223 CONST_8 N7 C5 C6 N6 0.000 0.000 0
223 CONST_9 C5 C6 N1 C2 0.000 0.000 0
223 CONST_10 C6 N1 C2 N3 0.000 0.000 0
223 CONST_11 C5 C6 N6 HN61 -72.449 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
223 chir_01 "N1'" C10 "C6'" "C2'" positiv
223 chir_02 "C4'" "C6'" "C5'" "C3'" positiv
223 chir_03 "C3'" "C4'" "O3'" "C2'" 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
223 plan-1 N1 0.020
223 plan-1 C2 0.020
223 plan-1 C6 0.020
223 plan-1 N3 0.020
223 plan-1 H2 0.020
223 plan-1 C5 0.020
223 plan-1 N6 0.020
223 plan-1 C4 0.020
223 plan-1 C8 0.020
223 plan-1 C9 0.020
223 plan-1 N7 0.020
223 plan-1 H8 0.020
223 plan-1 C10 0.020
223 plan-1 HN7 0.020
223 plan-1 HN62 0.020
223 plan-1 HN61 0.020
223 plan-2 N6 0.020
223 plan-2 C6 0.020
223 plan-2 HN61 0.020
223 plan-2 HN62 0.020
# ------------------------------------------------------
|
