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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
P24 P24 '1-(AMINOETHYL)AMINO-4-AMINOBUTANE ' non-polymer 26 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P24
#
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
P24 N9 N NH2 0.000 0.000 0.000 0.000
P24 HN91 H H 0.000 0.609 -0.801 0.120
P24 HN92 H H 0.000 0.137 0.820 0.580
P24 C8 C CH2 0.000 -1.071 -0.027 -1.004
P24 H81 H H 0.000 -0.988 -0.940 -1.599
P24 H82 H H 0.000 -0.977 0.842 -1.658
P24 C7 C CH2 0.000 -2.430 0.004 -0.304
P24 H71 H H 0.000 -2.511 0.917 0.291
P24 H72 H H 0.000 -2.521 -0.865 0.352
P24 C6 C CH2 0.000 -3.546 -0.025 -1.349
P24 H61 H H 0.000 -3.462 -0.938 -1.944
P24 H62 H H 0.000 -3.453 0.844 -2.004
P24 C5 C CH2 0.000 -4.904 0.005 -0.648
P24 H51 H H 0.000 -4.984 0.917 -0.052
P24 H52 H H 0.000 -4.994 -0.865 0.006
P24 N4 N NH1 0.000 -5.975 -0.021 -1.652
P24 HN4 H H 0.000 -5.860 -0.054 -2.655
P24 C3 C CH2 0.000 -7.245 0.010 -0.916
P24 H31 H H 0.000 -7.296 0.921 -0.317
P24 H32 H H 0.000 -7.305 -0.860 -0.259
P24 C2 C CH2 0.000 -8.411 -0.016 -1.907
P24 H21 H H 0.000 -8.358 -0.928 -2.506
P24 H22 H H 0.000 -8.348 0.854 -2.564
P24 N1 N NH2 0.000 -9.682 0.015 -1.171
P24 HN12 H H 0.000 -10.297 0.816 -1.247
P24 HN11 H H 0.000 -9.951 -0.765 -0.583
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
P24 N9 n/a C8 START
P24 HN91 N9 . .
P24 HN92 N9 . .
P24 C8 N9 C7 .
P24 H81 C8 . .
P24 H82 C8 . .
P24 C7 C8 C6 .
P24 H71 C7 . .
P24 H72 C7 . .
P24 C6 C7 C5 .
P24 H61 C6 . .
P24 H62 C6 . .
P24 C5 C6 N4 .
P24 H51 C5 . .
P24 H52 C5 . .
P24 N4 C5 C3 .
P24 HN4 N4 . .
P24 C3 N4 C2 .
P24 H31 C3 . .
P24 H32 C3 . .
P24 C2 C3 N1 .
P24 H21 C2 . .
P24 H22 C2 . .
P24 N1 C2 HN11 .
P24 HN12 N1 . .
P24 HN11 N1 . 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
P24 N1 C2 single 1.450 0.020
P24 HN11 N1 single 1.010 0.020
P24 HN12 N1 single 1.010 0.020
P24 C2 C3 single 1.524 0.020
P24 H21 C2 single 1.092 0.020
P24 H22 C2 single 1.092 0.020
P24 C3 N4 single 1.450 0.020
P24 H31 C3 single 1.092 0.020
P24 H32 C3 single 1.092 0.020
P24 N4 C5 single 1.450 0.020
P24 HN4 N4 single 1.010 0.020
P24 C5 C6 single 1.524 0.020
P24 H51 C5 single 1.092 0.020
P24 H52 C5 single 1.092 0.020
P24 C6 C7 single 1.524 0.020
P24 H61 C6 single 1.092 0.020
P24 H62 C6 single 1.092 0.020
P24 C7 C8 single 1.524 0.020
P24 H71 C7 single 1.092 0.020
P24 H72 C7 single 1.092 0.020
P24 C8 N9 single 1.450 0.020
P24 H81 C8 single 1.092 0.020
P24 H82 C8 single 1.092 0.020
P24 HN91 N9 single 1.010 0.020
P24 HN92 N9 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
P24 HN91 N9 HN92 120.000 3.000
P24 HN91 N9 C8 120.000 3.000
P24 HN92 N9 C8 120.000 3.000
P24 N9 C8 H81 109.470 3.000
P24 N9 C8 H82 109.470 3.000
P24 N9 C8 C7 109.470 3.000
P24 H81 C8 H82 107.900 3.000
P24 H81 C8 C7 109.470 3.000
P24 H82 C8 C7 109.470 3.000
P24 C8 C7 H71 109.470 3.000
P24 C8 C7 H72 109.470 3.000
P24 C8 C7 C6 111.000 3.000
P24 H71 C7 H72 107.900 3.000
P24 H71 C7 C6 109.470 3.000
P24 H72 C7 C6 109.470 3.000
P24 C7 C6 H61 109.470 3.000
P24 C7 C6 H62 109.470 3.000
P24 C7 C6 C5 111.000 3.000
P24 H61 C6 H62 107.900 3.000
P24 H61 C6 C5 109.470 3.000
P24 H62 C6 C5 109.470 3.000
P24 C6 C5 H51 109.470 3.000
P24 C6 C5 H52 109.470 3.000
P24 C6 C5 N4 112.000 3.000
P24 H51 C5 H52 107.900 3.000
P24 H51 C5 N4 109.470 3.000
P24 H52 C5 N4 109.470 3.000
P24 C5 N4 HN4 118.500 3.000
P24 C5 N4 C3 120.000 3.000
P24 HN4 N4 C3 118.500 3.000
P24 N4 C3 H31 109.470 3.000
P24 N4 C3 H32 109.470 3.000
P24 N4 C3 C2 112.000 3.000
P24 H31 C3 H32 107.900 3.000
P24 H31 C3 C2 109.470 3.000
P24 H32 C3 C2 109.470 3.000
P24 C3 C2 H21 109.470 3.000
P24 C3 C2 H22 109.470 3.000
P24 C3 C2 N1 109.470 3.000
P24 H21 C2 H22 107.900 3.000
P24 H21 C2 N1 109.470 3.000
P24 H22 C2 N1 109.470 3.000
P24 C2 N1 HN12 120.000 3.000
P24 C2 N1 HN11 120.000 3.000
P24 HN12 N1 HN11 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
P24 var_1 HN92 N9 C8 C7 -66.251 20.000 1
P24 var_2 N9 C8 C7 C6 -179.959 20.000 3
P24 var_3 C8 C7 C6 C5 179.959 20.000 3
P24 var_4 C7 C6 C5 N4 179.917 20.000 3
P24 var_5 C6 C5 N4 C3 179.990 20.000 3
P24 var_6 C5 N4 C3 C2 -179.986 20.000 3
P24 var_7 N4 C3 C2 N1 180.000 20.000 3
P24 var_8 C3 C2 N1 HN11 -66.114 20.000 1
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
P24 plan-1 N1 0.020
P24 plan-1 C2 0.020
P24 plan-1 HN11 0.020
P24 plan-1 HN12 0.020
P24 plan-2 N4 0.020
P24 plan-2 C3 0.020
P24 plan-2 C5 0.020
P24 plan-2 HN4 0.020
P24 plan-3 N9 0.020
P24 plan-3 C8 0.020
P24 plan-3 HN91 0.020
P24 plan-3 HN92 0.020
# ------------------------------------------------------
|
