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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
DAP DAP '6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DAP
#
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
DAP N4 N N 0.000 0.000 0.000 0.000
DAP HN4 H H 0.000 -0.411 0.390 0.777
DAP C11 C C 0.000 -0.725 -0.442 -0.987
DAP N5 N NH2 0.000 -0.118 -0.995 -2.094
DAP HN52 H H 0.000 -0.672 -1.345 -2.874
DAP HN51 H H 0.000 0.897 -1.064 -2.153
DAP "C4'" C CR6 0.000 -2.200 -0.348 -0.923
DAP "C3'" C CR16 0.000 -2.815 0.213 0.196
DAP "H3'" H H 0.000 -2.213 0.580 1.018
DAP "C2'" C CR16 0.000 -4.187 0.300 0.257
DAP "H2'" H H 0.000 -4.665 0.734 1.127
DAP "C5'" C CR16 0.000 -2.976 -0.815 -1.985
DAP "H5'" H H 0.000 -2.498 -1.242 -2.858
DAP "C6'" C CR16 0.000 -4.349 -0.733 -1.924
DAP "H6'" H H 0.000 -4.951 -1.104 -2.744
DAP "C1'" C CR6 0.000 -4.964 -0.172 -0.802
DAP C2 C CR5 0.000 -6.437 -0.079 -0.738
DAP C3 C CR15 0.000 -7.190 -0.310 0.368
DAP H3 H H 0.000 -6.819 -0.594 1.345
DAP C9 C CR56 0.000 -8.548 -0.114 0.015
DAP C4 C CR16 0.000 -9.749 -0.206 0.731
DAP H4 H H 0.000 -9.735 -0.472 1.780
DAP C8 C CR56 0.000 -8.569 0.233 -1.350
DAP N1 N NR15 0.000 -7.261 0.247 -1.789
DAP HN1 H H 0.000 -6.949 0.468 -2.756
DAP C7 C CR16 0.000 -9.782 0.481 -1.976
DAP H7 H H 0.000 -9.808 0.749 -3.025
DAP C6 C CR6 0.000 -10.965 0.384 -1.250
DAP C5 C CR16 0.000 -10.934 0.038 0.107
DAP H5 H H 0.000 -11.860 -0.035 0.664
DAP C10 C C 0.000 -12.259 0.648 -1.913
DAP N3 N NH2 0.000 -13.433 0.553 -1.197
DAP HN32 H H 0.000 -13.424 0.302 -0.210
DAP HN31 H H 0.000 -14.332 0.733 -1.642
DAP N2 N N 0.000 -12.291 0.970 -3.176
DAP HN2 H H 0.000 -13.126 1.144 -3.619
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
DAP N4 n/a C11 START
DAP HN4 N4 . .
DAP C11 N4 "C4'" .
DAP N5 C11 HN51 .
DAP HN52 N5 . .
DAP HN51 N5 . .
DAP "C4'" C11 "C5'" .
DAP "C3'" "C4'" "C2'" .
DAP "H3'" "C3'" . .
DAP "C2'" "C3'" "H2'" .
DAP "H2'" "C2'" . .
DAP "C5'" "C4'" "C6'" .
DAP "H5'" "C5'" . .
DAP "C6'" "C5'" "C1'" .
DAP "H6'" "C6'" . .
DAP "C1'" "C6'" C2 .
DAP C2 "C1'" C3 .
DAP C3 C2 C9 .
DAP H3 C3 . .
DAP C9 C3 C8 .
DAP C4 C9 H4 .
DAP H4 C4 . .
DAP C8 C9 C7 .
DAP N1 C8 HN1 .
DAP HN1 N1 . .
DAP C7 C8 C6 .
DAP H7 C7 . .
DAP C6 C7 C10 .
DAP C5 C6 H5 .
DAP H5 C5 . .
DAP C10 C6 N2 .
DAP N3 C10 HN31 .
DAP HN32 N3 . .
DAP HN31 N3 . .
DAP N2 C10 HN2 .
DAP HN2 N2 . END
DAP N1 C2 . ADD
DAP C4 C5 . ADD
DAP "C1'" "C2'" . 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
DAP N1 C2 single 1.340 0.020
DAP N1 C8 single 1.340 0.020
DAP HN1 N1 single 1.040 0.020
DAP C3 C2 double 1.387 0.020
DAP C2 "C1'" single 1.490 0.020
DAP C9 C3 single 1.440 0.020
DAP H3 C3 single 1.083 0.020
DAP C4 C5 double 1.390 0.020
DAP C4 C9 single 1.390 0.020
DAP H4 C4 single 1.083 0.020
DAP C5 C6 single 1.390 0.020
DAP H5 C5 single 1.083 0.020
DAP C6 C7 double 1.390 0.020
DAP C10 C6 single 1.500 0.020
DAP C7 C8 single 1.390 0.020
DAP H7 C7 single 1.083 0.020
DAP C8 C9 double 1.490 0.020
DAP N2 C10 double 1.260 0.020
DAP N3 C10 single 1.332 0.020
DAP HN2 N2 single 0.954 0.020
DAP HN31 N3 single 1.010 0.020
DAP HN32 N3 single 1.010 0.020
DAP "C1'" "C2'" double 1.390 0.020
DAP "C1'" "C6'" single 1.390 0.020
DAP "C2'" "C3'" single 1.390 0.020
DAP "H2'" "C2'" single 1.083 0.020
DAP "C3'" "C4'" double 1.390 0.020
DAP "H3'" "C3'" single 1.083 0.020
DAP "C5'" "C4'" single 1.390 0.020
DAP "C4'" C11 single 1.500 0.020
DAP "C6'" "C5'" double 1.390 0.020
DAP "H5'" "C5'" single 1.083 0.020
DAP "H6'" "C6'" single 1.083 0.020
DAP C11 N4 double 1.260 0.020
DAP N5 C11 single 1.332 0.020
DAP HN4 N4 single 0.954 0.020
DAP HN51 N5 single 1.010 0.020
DAP HN52 N5 single 1.010 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
DAP HN4 N4 C11 120.000 3.000
DAP N4 C11 N5 120.000 3.000
DAP N4 C11 "C4'" 120.000 3.000
DAP N5 C11 "C4'" 120.000 3.000
DAP C11 N5 HN52 120.000 3.000
DAP C11 N5 HN51 120.000 3.000
DAP HN52 N5 HN51 120.000 3.000
DAP C11 "C4'" "C3'" 120.000 3.000
DAP C11 "C4'" "C5'" 120.000 3.000
DAP "C3'" "C4'" "C5'" 120.000 3.000
DAP "C4'" "C3'" "H3'" 120.000 3.000
DAP "C4'" "C3'" "C2'" 120.000 3.000
DAP "H3'" "C3'" "C2'" 120.000 3.000
DAP "C3'" "C2'" "H2'" 120.000 3.000
DAP "C3'" "C2'" "C1'" 120.000 3.000
DAP "H2'" "C2'" "C1'" 120.000 3.000
DAP "C4'" "C5'" "H5'" 120.000 3.000
DAP "C4'" "C5'" "C6'" 120.000 3.000
DAP "H5'" "C5'" "C6'" 120.000 3.000
DAP "C5'" "C6'" "H6'" 120.000 3.000
DAP "C5'" "C6'" "C1'" 120.000 3.000
DAP "H6'" "C6'" "C1'" 120.000 3.000
DAP "C6'" "C1'" C2 120.000 3.000
DAP "C6'" "C1'" "C2'" 120.000 3.000
DAP C2 "C1'" "C2'" 120.000 3.000
DAP "C1'" C2 C3 126.000 3.000
DAP "C1'" C2 N1 108.000 3.000
DAP C3 C2 N1 108.000 3.000
DAP C2 C3 H3 126.000 3.000
DAP C2 C3 C9 108.000 3.000
DAP H3 C3 C9 108.000 3.000
DAP C3 C9 C4 126.000 3.000
DAP C3 C9 C8 120.000 3.000
DAP C4 C9 C8 120.000 3.000
DAP C9 C4 H4 120.000 3.000
DAP C9 C4 C5 120.000 3.000
DAP H4 C4 C5 120.000 3.000
DAP C9 C8 N1 108.000 3.000
DAP C9 C8 C7 120.000 3.000
DAP N1 C8 C7 132.000 3.000
DAP C8 N1 HN1 126.000 3.000
DAP C8 N1 C2 108.000 3.000
DAP HN1 N1 C2 126.000 3.000
DAP C8 C7 H7 120.000 3.000
DAP C8 C7 C6 120.000 3.000
DAP H7 C7 C6 120.000 3.000
DAP C7 C6 C5 120.000 3.000
DAP C7 C6 C10 120.000 3.000
DAP C5 C6 C10 120.000 3.000
DAP C6 C5 H5 120.000 3.000
DAP C6 C5 C4 120.000 3.000
DAP H5 C5 C4 120.000 3.000
DAP C6 C10 N3 120.000 3.000
DAP C6 C10 N2 120.000 3.000
DAP N3 C10 N2 120.000 3.000
DAP C10 N3 HN32 120.000 3.000
DAP C10 N3 HN31 120.000 3.000
DAP HN32 N3 HN31 120.000 3.000
DAP C10 N2 HN2 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
DAP CONST_1 HN4 N4 C11 "C4'" 0.000 0.000 0
DAP CONST_2 N4 C11 N5 HN51 0.000 0.000 0
DAP var_1 N4 C11 "C4'" "C5'" 179.615 20.000 1
DAP CONST_3 C11 "C4'" "C3'" "C2'" 180.000 0.000 0
DAP CONST_4 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
DAP CONST_5 C11 "C4'" "C5'" "C6'" 180.000 0.000 0
DAP CONST_6 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
DAP CONST_7 "C5'" "C6'" "C1'" C2 180.000 0.000 0
DAP CONST_8 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
DAP var_2 "C6'" "C1'" C2 C3 139.948 20.000 1
DAP CONST_9 "C1'" C2 C3 C9 180.000 0.000 0
DAP CONST_10 C2 C3 C9 C8 0.000 0.000 0
DAP CONST_11 C3 C9 C4 C5 180.000 0.000 0
DAP CONST_12 C9 C4 C5 C6 0.000 0.000 0
DAP CONST_13 C3 C9 C8 C7 180.000 0.000 0
DAP CONST_14 C9 C8 N1 C2 0.000 0.000 0
DAP CONST_15 C8 N1 C2 "C1'" 180.000 0.000 0
DAP CONST_16 C9 C8 C7 C6 0.000 0.000 0
DAP CONST_17 C8 C7 C6 C10 180.000 0.000 0
DAP CONST_18 C7 C6 C5 C4 0.000 0.000 0
DAP var_3 C7 C6 C10 N2 0.034 20.000 1
DAP CONST_19 C6 C10 N3 HN31 180.000 0.000 0
DAP CONST_20 C6 C10 N2 HN2 180.000 0.000 0
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
DAP plan-1 N1 0.020
DAP plan-1 C2 0.020
DAP plan-1 C8 0.020
DAP plan-1 HN1 0.020
DAP plan-1 C3 0.020
DAP plan-1 "C1'" 0.020
DAP plan-1 C9 0.020
DAP plan-1 H3 0.020
DAP plan-1 C4 0.020
DAP plan-1 C5 0.020
DAP plan-1 H4 0.020
DAP plan-1 C6 0.020
DAP plan-1 C7 0.020
DAP plan-1 H5 0.020
DAP plan-1 C10 0.020
DAP plan-1 H7 0.020
DAP plan-2 C10 0.020
DAP plan-2 C6 0.020
DAP plan-2 N2 0.020
DAP plan-2 N3 0.020
DAP plan-2 HN2 0.020
DAP plan-2 HN32 0.020
DAP plan-2 HN31 0.020
DAP plan-3 N3 0.020
DAP plan-3 C10 0.020
DAP plan-3 HN31 0.020
DAP plan-3 HN32 0.020
DAP plan-4 "C1'" 0.020
DAP plan-4 C2 0.020
DAP plan-4 "C2'" 0.020
DAP plan-4 "C6'" 0.020
DAP plan-4 "C3'" 0.020
DAP plan-4 "C4'" 0.020
DAP plan-4 "C5'" 0.020
DAP plan-4 "H2'" 0.020
DAP plan-4 "H3'" 0.020
DAP plan-4 C11 0.020
DAP plan-4 "H5'" 0.020
DAP plan-4 "H6'" 0.020
DAP plan-5 C11 0.020
DAP plan-5 "C4'" 0.020
DAP plan-5 N4 0.020
DAP plan-5 N5 0.020
DAP plan-5 HN4 0.020
DAP plan-5 HN52 0.020
DAP plan-5 HN51 0.020
DAP plan-6 N5 0.020
DAP plan-6 C11 0.020
DAP plan-6 HN51 0.020
DAP plan-6 HN52 0.020
# ------------------------------------------------------
|
