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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
DIP DIP 'DIPENTYLAMINE ' non-polymer 34 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DIP
#
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
DIP "C5'" C CH3 0.000 0.000 0.000 0.000
DIP "H5'1" H H 0.000 0.930 -0.017 0.509
DIP "H5'2" H H 0.000 -0.068 -0.848 -0.632
DIP "H5'3" H H 0.000 -0.061 0.880 -0.588
DIP "C4'" C CH2 0.000 -1.144 -0.022 1.016
DIP "H4'1" H H 0.000 -1.069 0.853 1.665
DIP "H4'2" H H 0.000 -1.075 -0.929 1.620
DIP "C3'" C CH2 0.000 -2.483 0.001 0.278
DIP "H3'1" H H 0.000 -2.555 -0.873 -0.372
DIP "H3'2" H H 0.000 -2.549 0.909 -0.326
DIP "C2'" C CH2 0.000 -3.627 -0.021 1.294
DIP "H2'1" H H 0.000 -3.552 0.853 1.944
DIP "H2'2" H H 0.000 -3.558 -0.929 1.898
DIP "C1'" C CH2 0.000 -4.966 0.002 0.556
DIP "H1'1" H H 0.000 -5.038 -0.873 -0.094
DIP "H1'2" H H 0.000 -5.033 0.909 -0.047
DIP N N NH1 0.000 -6.063 -0.020 1.532
DIP HN H H 0.000 -5.975 -0.047 2.538
DIP C1 C CH2 0.000 -7.313 0.004 0.762
DIP H11 H H 0.000 -7.355 -0.870 0.110
DIP H12 H H 0.000 -7.349 0.911 0.156
DIP C2 C CH2 0.000 -8.504 -0.017 1.722
DIP H21 H H 0.000 -8.459 0.858 2.375
DIP H22 H H 0.000 -8.466 -0.924 2.329
DIP C3 C CH2 0.000 -9.807 0.008 0.921
DIP H31 H H 0.000 -9.849 -0.866 0.268
DIP H32 H H 0.000 -9.843 0.916 0.315
DIP C4 C CH2 0.000 -10.998 -0.012 1.881
DIP H41 H H 0.000 -10.953 0.862 2.533
DIP H42 H H 0.000 -10.959 -0.919 2.488
DIP C5 C CH3 0.000 -12.301 0.012 1.080
DIP H53 H H 0.000 -12.340 0.892 0.489
DIP H52 H H 0.000 -12.346 -0.837 0.446
DIP H51 H H 0.000 -13.128 -0.002 1.743
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
DIP "C5'" n/a "C4'" START
DIP "H5'1" "C5'" . .
DIP "H5'2" "C5'" . .
DIP "H5'3" "C5'" . .
DIP "C4'" "C5'" "C3'" .
DIP "H4'1" "C4'" . .
DIP "H4'2" "C4'" . .
DIP "C3'" "C4'" "C2'" .
DIP "H3'1" "C3'" . .
DIP "H3'2" "C3'" . .
DIP "C2'" "C3'" "C1'" .
DIP "H2'1" "C2'" . .
DIP "H2'2" "C2'" . .
DIP "C1'" "C2'" N .
DIP "H1'1" "C1'" . .
DIP "H1'2" "C1'" . .
DIP N "C1'" C1 .
DIP HN N . .
DIP C1 N C2 .
DIP H11 C1 . .
DIP H12 C1 . .
DIP C2 C1 C3 .
DIP H21 C2 . .
DIP H22 C2 . .
DIP C3 C2 C4 .
DIP H31 C3 . .
DIP H32 C3 . .
DIP C4 C3 C5 .
DIP H41 C4 . .
DIP H42 C4 . .
DIP C5 C4 H51 .
DIP H53 C5 . .
DIP H52 C5 . .
DIP H51 C5 . 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
DIP C1 N single 1.450 0.020
DIP N "C1'" single 1.450 0.020
DIP HN N single 1.010 0.020
DIP C2 C1 single 1.524 0.020
DIP H11 C1 single 1.092 0.020
DIP H12 C1 single 1.092 0.020
DIP C3 C2 single 1.524 0.020
DIP H21 C2 single 1.092 0.020
DIP H22 C2 single 1.092 0.020
DIP C4 C3 single 1.524 0.020
DIP H31 C3 single 1.092 0.020
DIP H32 C3 single 1.092 0.020
DIP C5 C4 single 1.513 0.020
DIP H41 C4 single 1.092 0.020
DIP H42 C4 single 1.092 0.020
DIP H51 C5 single 1.059 0.020
DIP H52 C5 single 1.059 0.020
DIP H53 C5 single 1.059 0.020
DIP "C1'" "C2'" single 1.524 0.020
DIP "H1'1" "C1'" single 1.092 0.020
DIP "H1'2" "C1'" single 1.092 0.020
DIP "C2'" "C3'" single 1.524 0.020
DIP "H2'1" "C2'" single 1.092 0.020
DIP "H2'2" "C2'" single 1.092 0.020
DIP "C3'" "C4'" single 1.524 0.020
DIP "H3'1" "C3'" single 1.092 0.020
DIP "H3'2" "C3'" single 1.092 0.020
DIP "C4'" "C5'" single 1.513 0.020
DIP "H4'1" "C4'" single 1.092 0.020
DIP "H4'2" "C4'" single 1.092 0.020
DIP "H5'1" "C5'" single 1.059 0.020
DIP "H5'2" "C5'" single 1.059 0.020
DIP "H5'3" "C5'" single 1.059 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
DIP "H5'1" "C5'" "H5'2" 109.470 3.000
DIP "H5'1" "C5'" "H5'3" 109.470 3.000
DIP "H5'2" "C5'" "H5'3" 109.470 3.000
DIP "H5'1" "C5'" "C4'" 109.470 3.000
DIP "H5'2" "C5'" "C4'" 109.470 3.000
DIP "H5'3" "C5'" "C4'" 109.470 3.000
DIP "C5'" "C4'" "H4'1" 109.470 3.000
DIP "C5'" "C4'" "H4'2" 109.470 3.000
DIP "C5'" "C4'" "C3'" 111.000 3.000
DIP "H4'1" "C4'" "H4'2" 107.900 3.000
DIP "H4'1" "C4'" "C3'" 109.470 3.000
DIP "H4'2" "C4'" "C3'" 109.470 3.000
DIP "C4'" "C3'" "H3'1" 109.470 3.000
DIP "C4'" "C3'" "H3'2" 109.470 3.000
DIP "C4'" "C3'" "C2'" 111.000 3.000
DIP "H3'1" "C3'" "H3'2" 107.900 3.000
DIP "H3'1" "C3'" "C2'" 109.470 3.000
DIP "H3'2" "C3'" "C2'" 109.470 3.000
DIP "C3'" "C2'" "H2'1" 109.470 3.000
DIP "C3'" "C2'" "H2'2" 109.470 3.000
DIP "C3'" "C2'" "C1'" 111.000 3.000
DIP "H2'1" "C2'" "H2'2" 107.900 3.000
DIP "H2'1" "C2'" "C1'" 109.470 3.000
DIP "H2'2" "C2'" "C1'" 109.470 3.000
DIP "C2'" "C1'" "H1'1" 109.470 3.000
DIP "C2'" "C1'" "H1'2" 109.470 3.000
DIP "C2'" "C1'" N 112.000 3.000
DIP "H1'1" "C1'" "H1'2" 107.900 3.000
DIP "H1'1" "C1'" N 109.470 3.000
DIP "H1'2" "C1'" N 109.470 3.000
DIP "C1'" N HN 118.500 3.000
DIP "C1'" N C1 120.000 3.000
DIP HN N C1 118.500 3.000
DIP N C1 H11 109.470 3.000
DIP N C1 H12 109.470 3.000
DIP N C1 C2 112.000 3.000
DIP H11 C1 H12 107.900 3.000
DIP H11 C1 C2 109.470 3.000
DIP H12 C1 C2 109.470 3.000
DIP C1 C2 H21 109.470 3.000
DIP C1 C2 H22 109.470 3.000
DIP C1 C2 C3 111.000 3.000
DIP H21 C2 H22 107.900 3.000
DIP H21 C2 C3 109.470 3.000
DIP H22 C2 C3 109.470 3.000
DIP C2 C3 H31 109.470 3.000
DIP C2 C3 H32 109.470 3.000
DIP C2 C3 C4 111.000 3.000
DIP H31 C3 H32 107.900 3.000
DIP H31 C3 C4 109.470 3.000
DIP H32 C3 C4 109.470 3.000
DIP C3 C4 H41 109.470 3.000
DIP C3 C4 H42 109.470 3.000
DIP C3 C4 C5 111.000 3.000
DIP H41 C4 H42 107.900 3.000
DIP H41 C4 C5 109.470 3.000
DIP H42 C4 C5 109.470 3.000
DIP C4 C5 H53 109.470 3.000
DIP C4 C5 H52 109.470 3.000
DIP C4 C5 H51 109.470 3.000
DIP H53 C5 H52 109.470 3.000
DIP H53 C5 H51 109.470 3.000
DIP H52 C5 H51 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
DIP var_1 "H5'3" "C5'" "C4'" "C3'" 60.042 20.000 3
DIP var_2 "C5'" "C4'" "C3'" "C2'" 179.960 20.000 3
DIP var_3 "C4'" "C3'" "C2'" "C1'" 180.000 20.000 3
DIP var_4 "C3'" "C2'" "C1'" N -179.998 20.000 3
DIP var_5 "C2'" "C1'" N C1 179.985 20.000 3
DIP var_6 "C1'" N C1 C2 -179.985 20.000 3
DIP var_7 N C1 C2 C3 179.998 20.000 3
DIP var_8 C1 C2 C3 C4 180.000 20.000 3
DIP var_9 C2 C3 C4 C5 -179.960 20.000 3
DIP var_10 C3 C4 C5 H51 -179.964 20.000 3
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
DIP plan-1 N 0.020
DIP plan-1 C1 0.000
DIP plan-1 "C1'" 0.000
DIP plan-1 HN 0.000
# ------------------------------------------------------
|
