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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
TER TER 'N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)' non-polymer 40 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TER
#
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
TER N14 N NH2 0.000 0.000 0.000 0.000
TER HN41 H H 0.000 0.615 -0.799 0.099
TER HN42 H H 0.000 0.157 0.821 0.572
TER C13 C CH2 0.000 -1.108 -0.032 -0.963
TER H131 H H 0.000 -1.046 -0.945 -1.558
TER H132 H H 0.000 -1.041 0.836 -1.623
TER C12 C CH2 0.000 -2.439 -0.001 -0.210
TER H121 H H 0.000 -2.499 0.913 0.385
TER H122 H H 0.000 -2.504 -0.868 0.450
TER C11 C CH2 0.000 -3.594 -0.035 -1.213
TER H111 H H 0.000 -3.531 -0.948 -1.808
TER H112 H H 0.000 -3.527 0.833 -1.873
TER C10 C CH2 0.000 -4.925 -0.004 -0.461
TER H101 H H 0.000 -4.985 0.909 0.134
TER H102 H H 0.000 -4.989 -0.872 0.199
TER N9 N NH1 0.000 -6.034 -0.037 -1.423
TER HN9 H H 0.000 -5.958 -0.075 -2.430
TER C8 C CH2 0.000 -7.276 -0.005 -0.640
TER H81 H H 0.000 -7.305 0.909 -0.043
TER H82 H H 0.000 -7.309 -0.872 0.023
TER C7 C CH2 0.000 -8.477 -0.037 -1.585
TER H71 H H 0.000 -8.445 -0.950 -2.183
TER H72 H H 0.000 -8.441 0.831 -2.247
TER C6 C CH2 0.000 -9.771 -0.005 -0.770
TER H61 H H 0.000 -9.800 0.909 -0.172
TER H62 H H 0.000 -9.804 -0.873 -0.108
TER N5 N NH1 0.000 -10.924 -0.035 -1.677
TER HN5 H H 0.000 -10.896 -0.071 -2.686
TER C4 C CH2 0.000 -12.126 -0.001 -0.836
TER H41 H H 0.000 -12.125 0.912 -0.238
TER H42 H H 0.000 -12.129 -0.869 -0.173
TER C3 C CH2 0.000 -13.373 -0.031 -1.723
TER H31 H H 0.000 -13.371 -0.945 -2.321
TER H32 H H 0.000 -13.367 0.836 -2.385
TER C2 C CH2 0.000 -14.625 0.003 -0.845
TER H21 H H 0.000 -14.624 0.916 -0.246
TER H22 H H 0.000 -14.628 -0.866 -0.183
TER N1 N NH2 0.000 -15.821 -0.024 -1.696
TER HN12 H H 0.000 -16.444 -0.822 -1.676
TER HN11 H H 0.000 -16.030 0.755 -2.308
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
TER N14 n/a C13 START
TER HN41 N14 . .
TER HN42 N14 . .
TER C13 N14 C12 .
TER H131 C13 . .
TER H132 C13 . .
TER C12 C13 C11 .
TER H121 C12 . .
TER H122 C12 . .
TER C11 C12 C10 .
TER H111 C11 . .
TER H112 C11 . .
TER C10 C11 N9 .
TER H101 C10 . .
TER H102 C10 . .
TER N9 C10 C8 .
TER HN9 N9 . .
TER C8 N9 C7 .
TER H81 C8 . .
TER H82 C8 . .
TER C7 C8 C6 .
TER H71 C7 . .
TER H72 C7 . .
TER C6 C7 N5 .
TER H61 C6 . .
TER H62 C6 . .
TER N5 C6 C4 .
TER HN5 N5 . .
TER C4 N5 C3 .
TER H41 C4 . .
TER H42 C4 . .
TER C3 C4 C2 .
TER H31 C3 . .
TER H32 C3 . .
TER C2 C3 N1 .
TER H21 C2 . .
TER H22 C2 . .
TER N1 C2 HN11 .
TER HN12 N1 . .
TER 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
TER N1 C2 single 1.450 0.020
TER HN11 N1 single 1.010 0.020
TER HN12 N1 single 1.010 0.020
TER C2 C3 single 1.524 0.020
TER H21 C2 single 1.092 0.020
TER H22 C2 single 1.092 0.020
TER C3 C4 single 1.524 0.020
TER H31 C3 single 1.092 0.020
TER H32 C3 single 1.092 0.020
TER C4 N5 single 1.450 0.020
TER H41 C4 single 1.092 0.020
TER H42 C4 single 1.092 0.020
TER N5 C6 single 1.450 0.020
TER HN5 N5 single 1.010 0.020
TER C6 C7 single 1.524 0.020
TER H61 C6 single 1.092 0.020
TER H62 C6 single 1.092 0.020
TER C7 C8 single 1.524 0.020
TER H71 C7 single 1.092 0.020
TER H72 C7 single 1.092 0.020
TER C8 N9 single 1.450 0.020
TER H81 C8 single 1.092 0.020
TER H82 C8 single 1.092 0.020
TER N9 C10 single 1.450 0.020
TER HN9 N9 single 1.010 0.020
TER C10 C11 single 1.524 0.020
TER H101 C10 single 1.092 0.020
TER H102 C10 single 1.092 0.020
TER C11 C12 single 1.524 0.020
TER H111 C11 single 1.092 0.020
TER H112 C11 single 1.092 0.020
TER C12 C13 single 1.524 0.020
TER H121 C12 single 1.092 0.020
TER H122 C12 single 1.092 0.020
TER C13 N14 single 1.450 0.020
TER H131 C13 single 1.092 0.020
TER H132 C13 single 1.092 0.020
TER HN41 N14 single 1.010 0.020
TER HN42 N14 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
TER HN41 N14 HN42 120.000 3.000
TER HN41 N14 C13 120.000 3.000
TER HN42 N14 C13 120.000 3.000
TER N14 C13 H131 109.470 3.000
TER N14 C13 H132 109.470 3.000
TER N14 C13 C12 109.470 3.000
TER H131 C13 H132 107.900 3.000
TER H131 C13 C12 109.470 3.000
TER H132 C13 C12 109.470 3.000
TER C13 C12 H121 109.470 3.000
TER C13 C12 H122 109.470 3.000
TER C13 C12 C11 111.000 3.000
TER H121 C12 H122 107.900 3.000
TER H121 C12 C11 109.470 3.000
TER H122 C12 C11 109.470 3.000
TER C12 C11 H111 109.470 3.000
TER C12 C11 H112 109.470 3.000
TER C12 C11 C10 111.000 3.000
TER H111 C11 H112 107.900 3.000
TER H111 C11 C10 109.470 3.000
TER H112 C11 C10 109.470 3.000
TER C11 C10 H101 109.470 3.000
TER C11 C10 H102 109.470 3.000
TER C11 C10 N9 112.000 3.000
TER H101 C10 H102 107.900 3.000
TER H101 C10 N9 109.470 3.000
TER H102 C10 N9 109.470 3.000
TER C10 N9 HN9 118.500 3.000
TER C10 N9 C8 120.000 3.000
TER HN9 N9 C8 118.500 3.000
TER N9 C8 H81 109.470 3.000
TER N9 C8 H82 109.470 3.000
TER N9 C8 C7 112.000 3.000
TER H81 C8 H82 107.900 3.000
TER H81 C8 C7 109.470 3.000
TER H82 C8 C7 109.470 3.000
TER C8 C7 H71 109.470 3.000
TER C8 C7 H72 109.470 3.000
TER C8 C7 C6 111.000 3.000
TER H71 C7 H72 107.900 3.000
TER H71 C7 C6 109.470 3.000
TER H72 C7 C6 109.470 3.000
TER C7 C6 H61 109.470 3.000
TER C7 C6 H62 109.470 3.000
TER C7 C6 N5 112.000 3.000
TER H61 C6 H62 107.900 3.000
TER H61 C6 N5 109.470 3.000
TER H62 C6 N5 109.470 3.000
TER C6 N5 HN5 118.500 3.000
TER C6 N5 C4 120.000 3.000
TER HN5 N5 C4 118.500 3.000
TER N5 C4 H41 109.470 3.000
TER N5 C4 H42 109.470 3.000
TER N5 C4 C3 112.000 3.000
TER H41 C4 H42 107.900 3.000
TER H41 C4 C3 109.470 3.000
TER H42 C4 C3 109.470 3.000
TER C4 C3 H31 109.470 3.000
TER C4 C3 H32 109.470 3.000
TER C4 C3 C2 111.000 3.000
TER H31 C3 H32 107.900 3.000
TER H31 C3 C2 109.470 3.000
TER H32 C3 C2 109.470 3.000
TER C3 C2 H21 109.470 3.000
TER C3 C2 H22 109.470 3.000
TER C3 C2 N1 109.470 3.000
TER H21 C2 H22 107.900 3.000
TER H21 C2 N1 109.470 3.000
TER H22 C2 N1 109.470 3.000
TER C2 N1 HN12 120.000 3.000
TER C2 N1 HN11 120.000 3.000
TER 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
TER var_1 HN42 N14 C13 C12 -66.228 20.000 1
TER var_2 N14 C13 C12 C11 -179.974 20.000 3
TER var_3 C13 C12 C11 C10 179.962 20.000 3
TER var_4 C12 C11 C10 N9 -179.984 20.000 3
TER var_5 C11 C10 N9 C8 -179.958 20.000 3
TER var_6 C10 N9 C8 C7 179.994 20.000 3
TER var_7 N9 C8 C7 C6 179.947 20.000 3
TER var_8 C8 C7 C6 N5 179.969 20.000 3
TER var_9 C7 C6 N5 C4 -179.989 20.000 3
TER var_10 C6 N5 C4 C3 -179.962 20.000 3
TER var_11 N5 C4 C3 C2 179.984 20.000 3
TER var_12 C4 C3 C2 N1 179.927 20.000 3
TER var_13 C3 C2 N1 HN11 -66.147 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
TER plan-1 N1 0.020
TER plan-1 C2 0.020
TER plan-1 HN11 0.020
TER plan-1 HN12 0.020
TER plan-2 N5 0.020
TER plan-2 C4 0.020
TER plan-2 C6 0.020
TER plan-2 HN5 0.020
TER plan-3 N9 0.020
TER plan-3 C8 0.020
TER plan-3 C10 0.020
TER plan-3 HN9 0.020
TER plan-4 N14 0.020
TER plan-4 C13 0.020
TER plan-4 HN41 0.020
TER plan-4 HN42 0.020
# ------------------------------------------------------
|
