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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
SPD SPD 'SPERMIDINE ' non-polymer 29 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPD
#
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
SPD N10 N NH2 0.000 0.000 0.000 0.000
SPD H101 H H 0.000 0.600 -0.796 -0.180
SPD H102 H H 0.000 0.362 0.786 0.527
SPD C9 C CH2 0.000 -1.381 0.015 -0.498
SPD H91 H H 0.000 -1.549 -0.859 -1.130
SPD H92 H H 0.000 -1.546 0.923 -1.083
SPD C8 C CH2 0.000 -2.352 -0.014 0.684
SPD H81 H H 0.000 -2.182 0.860 1.315
SPD H82 H H 0.000 -2.185 -0.922 1.268
SPD C7 C CH2 0.000 -3.790 0.002 0.165
SPD H71 H H 0.000 -3.958 -0.873 -0.467
SPD H72 H H 0.000 -3.955 0.909 -0.420
SPD N6 N NH1 0.000 -4.722 -0.027 1.300
SPD HN6 H H 0.000 -4.479 -0.052 2.280
SPD C5 C CH2 0.000 -6.077 -0.010 0.734
SPD H51 H H 0.000 -6.215 -0.885 0.095
SPD H52 H H 0.000 -6.212 0.897 0.141
SPD C4 C CH2 0.000 -7.103 -0.038 1.868
SPD H41 H H 0.000 -6.962 0.837 2.506
SPD H42 H H 0.000 -6.965 -0.945 2.460
SPD C3 C CH2 0.000 -8.515 -0.021 1.280
SPD H31 H H 0.000 -8.652 -0.895 0.641
SPD H32 H H 0.000 -8.649 0.886 0.688
SPD C2 C CH2 0.000 -9.541 -0.049 2.413
SPD H21 H H 0.000 -9.401 0.826 3.052
SPD H22 H H 0.000 -9.403 -0.956 3.006
SPD N1 N NH2 0.000 -10.897 -0.032 1.849
SPD HN12 H H 0.000 -11.505 -0.835 1.957
SPD HN11 H H 0.000 -11.232 0.782 1.348
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
SPD N10 n/a C9 START
SPD H101 N10 . .
SPD H102 N10 . .
SPD C9 N10 C8 .
SPD H91 C9 . .
SPD H92 C9 . .
SPD C8 C9 C7 .
SPD H81 C8 . .
SPD H82 C8 . .
SPD C7 C8 N6 .
SPD H71 C7 . .
SPD H72 C7 . .
SPD N6 C7 C5 .
SPD HN6 N6 . .
SPD C5 N6 C4 .
SPD H51 C5 . .
SPD H52 C5 . .
SPD C4 C5 C3 .
SPD H41 C4 . .
SPD H42 C4 . .
SPD C3 C4 C2 .
SPD H31 C3 . .
SPD H32 C3 . .
SPD C2 C3 N1 .
SPD H21 C2 . .
SPD H22 C2 . .
SPD N1 C2 HN11 .
SPD HN12 N1 . .
SPD 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
SPD N1 C2 single 1.450 0.020
SPD HN11 N1 single 1.010 0.020
SPD HN12 N1 single 1.010 0.020
SPD C2 C3 single 1.524 0.020
SPD H21 C2 single 1.092 0.020
SPD H22 C2 single 1.092 0.020
SPD C3 C4 single 1.524 0.020
SPD H31 C3 single 1.092 0.020
SPD H32 C3 single 1.092 0.020
SPD C4 C5 single 1.524 0.020
SPD H41 C4 single 1.092 0.020
SPD H42 C4 single 1.092 0.020
SPD C5 N6 single 1.450 0.020
SPD H51 C5 single 1.092 0.020
SPD H52 C5 single 1.092 0.020
SPD N6 C7 single 1.450 0.020
SPD HN6 N6 single 1.010 0.020
SPD C7 C8 single 1.524 0.020
SPD H71 C7 single 1.092 0.020
SPD H72 C7 single 1.092 0.020
SPD C8 C9 single 1.524 0.020
SPD H81 C8 single 1.092 0.020
SPD H82 C8 single 1.092 0.020
SPD C9 N10 single 1.450 0.020
SPD H91 C9 single 1.092 0.020
SPD H92 C9 single 1.092 0.020
SPD H101 N10 single 1.010 0.020
SPD H102 N10 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
SPD H101 N10 H102 120.000 3.000
SPD H101 N10 C9 120.000 3.000
SPD H102 N10 C9 120.000 3.000
SPD N10 C9 H91 109.470 3.000
SPD N10 C9 H92 109.470 3.000
SPD N10 C9 C8 109.470 3.000
SPD H91 C9 H92 107.900 3.000
SPD H91 C9 C8 109.470 3.000
SPD H92 C9 C8 109.470 3.000
SPD C9 C8 H81 109.470 3.000
SPD C9 C8 H82 109.470 3.000
SPD C9 C8 C7 111.000 3.000
SPD H81 C8 H82 107.900 3.000
SPD H81 C8 C7 109.470 3.000
SPD H82 C8 C7 109.470 3.000
SPD C8 C7 H71 109.470 3.000
SPD C8 C7 H72 109.470 3.000
SPD C8 C7 N6 112.000 3.000
SPD H71 C7 H72 107.900 3.000
SPD H71 C7 N6 109.470 3.000
SPD H72 C7 N6 109.470 3.000
SPD C7 N6 HN6 118.500 3.000
SPD C7 N6 C5 120.000 3.000
SPD HN6 N6 C5 118.500 3.000
SPD N6 C5 H51 109.470 3.000
SPD N6 C5 H52 109.470 3.000
SPD N6 C5 C4 112.000 3.000
SPD H51 C5 H52 107.900 3.000
SPD H51 C5 C4 109.470 3.000
SPD H52 C5 C4 109.470 3.000
SPD C5 C4 H41 109.470 3.000
SPD C5 C4 H42 109.470 3.000
SPD C5 C4 C3 111.000 3.000
SPD H41 C4 H42 107.900 3.000
SPD H41 C4 C3 109.470 3.000
SPD H42 C4 C3 109.470 3.000
SPD C4 C3 H31 109.470 3.000
SPD C4 C3 H32 109.470 3.000
SPD C4 C3 C2 111.000 3.000
SPD H31 C3 H32 107.900 3.000
SPD H31 C3 C2 109.470 3.000
SPD H32 C3 C2 109.470 3.000
SPD C3 C2 H21 109.470 3.000
SPD C3 C2 H22 109.470 3.000
SPD C3 C2 N1 109.470 3.000
SPD H21 C2 H22 107.900 3.000
SPD H21 C2 N1 109.470 3.000
SPD H22 C2 N1 109.470 3.000
SPD C2 N1 HN12 120.000 3.000
SPD C2 N1 HN11 120.000 3.000
SPD 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
SPD var_1 H102 N10 C9 C8 -66.151 20.000 1
SPD var_2 N10 C9 C8 C7 179.997 20.000 3
SPD var_3 C9 C8 C7 N6 -179.999 20.000 3
SPD var_4 C8 C7 N6 C5 -179.972 20.000 3
SPD var_5 C7 N6 C5 C4 -179.984 20.000 3
SPD var_6 N6 C5 C4 C3 179.997 20.000 3
SPD var_7 C5 C4 C3 C2 179.999 20.000 3
SPD var_8 C4 C3 C2 N1 -179.998 20.000 3
SPD var_9 C3 C2 N1 HN11 -66.247 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
SPD plan-1 N1 0.020
SPD plan-1 C2 0.020
SPD plan-1 HN11 0.020
SPD plan-1 HN12 0.020
SPD plan-2 N6 0.020
SPD plan-2 C5 0.020
SPD plan-2 C7 0.020
SPD plan-2 HN6 0.020
SPD plan-3 N10 0.020
SPD plan-3 C9 0.020
SPD plan-3 H101 0.020
SPD plan-3 H102 0.020
# ------------------------------------------------------
|
