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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
PAW PAW 'N-(2-AMINOETHYL)-N'-{2-[(2-AMINOETHY' non-polymer 36 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAW
#
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
PAW N13 N NH2 0.000 0.000 0.000 0.000
PAW H131 H H 0.000 0.902 -0.090 -0.440
PAW H132 H H 0.000 -0.090 -0.081 1.001
PAW C12 C CH2 0.000 -1.167 0.246 -0.805
PAW H121 H H 0.000 -1.279 -0.587 -1.502
PAW H122 H H 0.000 -1.003 1.169 -1.365
PAW C11 C CH2 0.000 -2.426 0.378 0.036
PAW H111 H H 0.000 -2.290 1.216 0.722
PAW H112 H H 0.000 -2.551 -0.543 0.609
PAW N10 N NH1 0.000 -3.612 0.607 -0.789
PAW HN10 H H 0.000 -3.597 0.691 -1.795
PAW C9 C CH2 0.000 -4.804 0.697 0.012
PAW H91 H H 0.000 -4.658 1.489 0.749
PAW H92 H H 0.000 -4.939 -0.257 0.527
PAW C8 C CH2 0.000 -6.036 1.001 -0.824
PAW H81 H H 0.000 -6.161 0.195 -1.551
PAW H82 H H 0.000 -5.865 1.942 -1.352
PAW N7 N NH1 0.000 -7.242 1.111 -0.003
PAW HN7 H H 0.000 -7.255 1.021 1.002
PAW C6 C CH2 0.000 -8.408 1.364 -0.807
PAW H61 H H 0.000 -8.515 0.544 -1.521
PAW H62 H H 0.000 -8.252 2.299 -1.350
PAW C5 C CH2 0.000 -9.667 1.471 0.036
PAW H51 H H 0.000 -9.536 2.297 0.738
PAW H52 H H 0.000 -9.783 0.538 0.591
PAW N4 N NH1 0.000 -10.859 1.707 -0.780
PAW HN4 H H 0.000 -10.846 1.829 -1.782
PAW C3 C CH2 0.000 -12.052 1.743 0.023
PAW H31 H H 0.000 -11.941 2.538 0.763
PAW H32 H H 0.000 -12.148 0.783 0.534
PAW C2 C CH2 0.000 -13.295 1.999 -0.815
PAW H21 H H 0.000 -13.383 1.192 -1.544
PAW H22 H H 0.000 -13.160 2.948 -1.338
PAW N1 N NH2 0.000 -14.487 2.056 -0.013
PAW HN12 H H 0.000 -14.719 1.287 0.595
PAW HN11 H H 0.000 -15.085 2.866 -0.063
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
PAW N13 n/a C12 START
PAW H131 N13 . .
PAW H132 N13 . .
PAW C12 N13 C11 .
PAW H121 C12 . .
PAW H122 C12 . .
PAW C11 C12 N10 .
PAW H111 C11 . .
PAW H112 C11 . .
PAW N10 C11 C9 .
PAW HN10 N10 . .
PAW C9 N10 C8 .
PAW H91 C9 . .
PAW H92 C9 . .
PAW C8 C9 N7 .
PAW H81 C8 . .
PAW H82 C8 . .
PAW N7 C8 C6 .
PAW HN7 N7 . .
PAW C6 N7 C5 .
PAW H61 C6 . .
PAW H62 C6 . .
PAW C5 C6 N4 .
PAW H51 C5 . .
PAW H52 C5 . .
PAW N4 C5 C3 .
PAW HN4 N4 . .
PAW C3 N4 C2 .
PAW H31 C3 . .
PAW H32 C3 . .
PAW C2 C3 N1 .
PAW H21 C2 . .
PAW H22 C2 . .
PAW N1 C2 HN11 .
PAW HN12 N1 . .
PAW 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
PAW N1 C2 single 1.450 0.020
PAW HN11 N1 single 1.010 0.020
PAW HN12 N1 single 1.010 0.020
PAW C2 C3 single 1.524 0.020
PAW H21 C2 single 1.092 0.020
PAW H22 C2 single 1.092 0.020
PAW C3 N4 single 1.450 0.020
PAW H31 C3 single 1.092 0.020
PAW H32 C3 single 1.092 0.020
PAW N4 C5 single 1.450 0.020
PAW C5 C6 single 1.524 0.020
PAW H51 C5 single 1.092 0.020
PAW H52 C5 single 1.092 0.020
PAW C6 N7 single 1.450 0.020
PAW H61 C6 single 1.092 0.020
PAW H62 C6 single 1.092 0.020
PAW HN4 N4 single 1.010 0.020
PAW N7 C8 single 1.450 0.020
PAW HN7 N7 single 1.010 0.020
PAW C8 C9 single 1.524 0.020
PAW H81 C8 single 1.092 0.020
PAW H82 C8 single 1.092 0.020
PAW C9 N10 single 1.450 0.020
PAW H91 C9 single 1.092 0.020
PAW H92 C9 single 1.092 0.020
PAW N10 C11 single 1.450 0.020
PAW HN10 N10 single 1.010 0.020
PAW C11 C12 single 1.524 0.020
PAW H111 C11 single 1.092 0.020
PAW H112 C11 single 1.092 0.020
PAW C12 N13 single 1.450 0.020
PAW H121 C12 single 1.092 0.020
PAW H122 C12 single 1.092 0.020
PAW H131 N13 single 1.010 0.020
PAW H132 N13 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
PAW H131 N13 H132 120.000 3.000
PAW H131 N13 C12 120.000 3.000
PAW H132 N13 C12 120.000 3.000
PAW N13 C12 H121 109.470 3.000
PAW N13 C12 H122 109.470 3.000
PAW N13 C12 C11 109.470 3.000
PAW H121 C12 H122 107.900 3.000
PAW H121 C12 C11 109.470 3.000
PAW H122 C12 C11 109.470 3.000
PAW C12 C11 H111 109.470 3.000
PAW C12 C11 H112 109.470 3.000
PAW C12 C11 N10 112.000 3.000
PAW H111 C11 H112 107.900 3.000
PAW H111 C11 N10 109.470 3.000
PAW H112 C11 N10 109.470 3.000
PAW C11 N10 HN10 118.500 3.000
PAW C11 N10 C9 120.000 3.000
PAW HN10 N10 C9 118.500 3.000
PAW N10 C9 H91 109.470 3.000
PAW N10 C9 H92 109.470 3.000
PAW N10 C9 C8 112.000 3.000
PAW H91 C9 H92 107.900 3.000
PAW H91 C9 C8 109.470 3.000
PAW H92 C9 C8 109.470 3.000
PAW C9 C8 H81 109.470 3.000
PAW C9 C8 H82 109.470 3.000
PAW C9 C8 N7 112.000 3.000
PAW H81 C8 H82 107.900 3.000
PAW H81 C8 N7 109.470 3.000
PAW H82 C8 N7 109.470 3.000
PAW C8 N7 HN7 118.500 3.000
PAW C8 N7 C6 120.000 3.000
PAW HN7 N7 C6 118.500 3.000
PAW N7 C6 H61 109.470 3.000
PAW N7 C6 H62 109.470 3.000
PAW N7 C6 C5 112.000 3.000
PAW H61 C6 H62 107.900 3.000
PAW H61 C6 C5 109.470 3.000
PAW H62 C6 C5 109.470 3.000
PAW C6 C5 H51 109.470 3.000
PAW C6 C5 H52 109.470 3.000
PAW C6 C5 N4 112.000 3.000
PAW H51 C5 H52 107.900 3.000
PAW H51 C5 N4 109.470 3.000
PAW H52 C5 N4 109.470 3.000
PAW C5 N4 HN4 118.500 3.000
PAW C5 N4 C3 120.000 3.000
PAW HN4 N4 C3 118.500 3.000
PAW N4 C3 H31 109.470 3.000
PAW N4 C3 H32 109.470 3.000
PAW N4 C3 C2 112.000 3.000
PAW H31 C3 H32 107.900 3.000
PAW H31 C3 C2 109.470 3.000
PAW H32 C3 C2 109.470 3.000
PAW C3 C2 H21 109.470 3.000
PAW C3 C2 H22 109.470 3.000
PAW C3 C2 N1 109.470 3.000
PAW H21 C2 H22 107.900 3.000
PAW H21 C2 N1 109.470 3.000
PAW H22 C2 N1 109.470 3.000
PAW C2 N1 HN12 120.000 3.000
PAW C2 N1 HN11 120.000 3.000
PAW 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
PAW var_1 H132 N13 C12 C11 1.128 20.000 1
PAW var_2 N13 C12 C11 N10 -179.108 20.000 3
PAW var_3 C12 C11 N10 C9 178.520 20.000 3
PAW var_4 C11 N10 C9 C8 177.266 20.000 3
PAW var_5 N10 C9 C8 N7 -179.129 20.000 3
PAW var_6 C9 C8 N7 C6 -178.472 20.000 3
PAW var_7 C8 N7 C6 C5 179.602 20.000 3
PAW var_8 N7 C6 C5 N4 -179.095 20.000 3
PAW var_9 C6 C5 N4 C3 177.263 20.000 3
PAW var_10 C5 N4 C3 C2 179.531 20.000 3
PAW var_11 N4 C3 C2 N1 -179.105 20.000 3
PAW var_12 C3 C2 N1 HN11 124.917 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
PAW plan-1 N1 0.020
PAW plan-1 C2 0.020
PAW plan-1 HN11 0.020
PAW plan-1 HN12 0.020
PAW plan-2 N4 0.020
PAW plan-2 C3 0.020
PAW plan-2 C5 0.020
PAW plan-2 HN4 0.020
PAW plan-3 N7 0.020
PAW plan-3 C6 0.020
PAW plan-3 C8 0.020
PAW plan-3 HN7 0.020
PAW plan-4 N10 0.020
PAW plan-4 C9 0.020
PAW plan-4 C11 0.020
PAW plan-4 HN10 0.020
PAW plan-5 N13 0.020
PAW plan-5 C12 0.020
PAW plan-5 H131 0.020
PAW plan-5 H132 0.020
# ------------------------------------------------------
|
