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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
PRA PRA '3-PHENYLPROPYLAMINE ' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRA
#
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
PRA N N NT3 1.000 0.000 0.000 0.000
PRA HN1 H H 0.000 -0.012 0.842 -0.596
PRA HN2 H H 0.000 0.848 0.002 0.588
PRA HN3 H H 0.000 -0.012 -0.845 -0.591
PRA C1 C CH2 0.000 -1.188 0.002 0.864
PRA H11 H H 0.000 -1.178 0.895 1.493
PRA H12 H H 0.000 -1.178 -0.887 1.497
PRA C2 C CH2 0.000 -2.449 0.000 -0.002
PRA H21 H H 0.000 -2.456 -0.892 -0.632
PRA H22 H H 0.000 -2.456 0.891 -0.635
PRA C3 C CH2 0.000 -3.687 0.002 0.898
PRA H31 H H 0.000 -3.677 0.894 1.527
PRA H32 H H 0.000 -3.677 -0.888 1.530
PRA "C1'" C CR6 0.000 -4.929 0.000 0.045
PRA "C6'" C CR16 0.000 -5.501 1.197 -0.345
PRA "H6'" H H 0.000 -5.059 2.135 -0.034
PRA "C5'" C CR16 0.000 -6.638 1.194 -1.131
PRA "H5'" H H 0.000 -7.083 2.131 -1.443
PRA "C4'" C CR16 0.000 -7.207 -0.003 -1.521
PRA "H4'" H H 0.000 -8.099 -0.005 -2.134
PRA "C3'" C CR16 0.000 -6.638 -1.200 -1.127
PRA "H3'" H H 0.000 -7.084 -2.139 -1.431
PRA "C2'" C CR16 0.000 -5.498 -1.198 -0.344
PRA "H2'" H H 0.000 -5.051 -2.136 -0.036
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
PRA N n/a C1 START
PRA HN1 N . .
PRA HN2 N . .
PRA HN3 N . .
PRA C1 N C2 .
PRA H11 C1 . .
PRA H12 C1 . .
PRA C2 C1 C3 .
PRA H21 C2 . .
PRA H22 C2 . .
PRA C3 C2 "C1'" .
PRA H31 C3 . .
PRA H32 C3 . .
PRA "C1'" C3 "C6'" .
PRA "C6'" "C1'" "C5'" .
PRA "H6'" "C6'" . .
PRA "C5'" "C6'" "C4'" .
PRA "H5'" "C5'" . .
PRA "C4'" "C5'" "C3'" .
PRA "H4'" "C4'" . .
PRA "C3'" "C4'" "C2'" .
PRA "H3'" "C3'" . .
PRA "C2'" "C3'" "H2'" .
PRA "H2'" "C2'" . END
PRA "C1'" "C2'" . ADD
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
PRA C2 C1 single 1.524 0.020
PRA C1 N single 1.488 0.020
PRA H11 C1 single 1.092 0.020
PRA H12 C1 single 1.092 0.020
PRA C3 C2 single 1.524 0.020
PRA H21 C2 single 1.092 0.020
PRA H22 C2 single 1.092 0.020
PRA "C1'" C3 single 1.511 0.020
PRA H31 C3 single 1.092 0.020
PRA H32 C3 single 1.092 0.020
PRA "C1'" "C2'" double 1.390 0.020
PRA "C6'" "C1'" single 1.390 0.020
PRA "C2'" "C3'" single 1.390 0.020
PRA "H2'" "C2'" single 1.083 0.020
PRA "C3'" "C4'" double 1.390 0.020
PRA "H3'" "C3'" single 1.083 0.020
PRA "C4'" "C5'" single 1.390 0.020
PRA "H4'" "C4'" single 1.083 0.020
PRA "C5'" "C6'" double 1.390 0.020
PRA "H5'" "C5'" single 1.083 0.020
PRA "H6'" "C6'" single 1.083 0.020
PRA HN1 N single 1.033 0.020
PRA HN2 N single 1.033 0.020
PRA HN3 N single 1.033 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
PRA HN1 N HN2 109.470 3.000
PRA HN1 N HN3 109.470 3.000
PRA HN2 N HN3 109.470 3.000
PRA HN1 N C1 109.470 3.000
PRA HN2 N C1 109.470 3.000
PRA HN3 N C1 109.470 3.000
PRA N C1 H11 109.470 3.000
PRA N C1 H12 109.470 3.000
PRA N C1 C2 110.000 3.000
PRA H11 C1 H12 107.900 3.000
PRA H11 C1 C2 109.470 3.000
PRA H12 C1 C2 109.470 3.000
PRA C1 C2 H21 109.470 3.000
PRA C1 C2 H22 109.470 3.000
PRA C1 C2 C3 111.000 3.000
PRA H21 C2 H22 107.900 3.000
PRA H21 C2 C3 109.470 3.000
PRA H22 C2 C3 109.470 3.000
PRA C2 C3 H31 109.470 3.000
PRA C2 C3 H32 109.470 3.000
PRA C2 C3 "C1'" 109.470 3.000
PRA H31 C3 H32 107.900 3.000
PRA H31 C3 "C1'" 109.470 3.000
PRA H32 C3 "C1'" 109.470 3.000
PRA C3 "C1'" "C6'" 120.000 3.000
PRA C3 "C1'" "C2'" 120.000 3.000
PRA "C6'" "C1'" "C2'" 120.000 3.000
PRA "C1'" "C6'" "H6'" 120.000 3.000
PRA "C1'" "C6'" "C5'" 120.000 3.000
PRA "H6'" "C6'" "C5'" 120.000 3.000
PRA "C6'" "C5'" "H5'" 120.000 3.000
PRA "C6'" "C5'" "C4'" 120.000 3.000
PRA "H5'" "C5'" "C4'" 120.000 3.000
PRA "C5'" "C4'" "H4'" 120.000 3.000
PRA "C5'" "C4'" "C3'" 120.000 3.000
PRA "H4'" "C4'" "C3'" 120.000 3.000
PRA "C4'" "C3'" "H3'" 120.000 3.000
PRA "C4'" "C3'" "C2'" 120.000 3.000
PRA "H3'" "C3'" "C2'" 120.000 3.000
PRA "C3'" "C2'" "H2'" 120.000 3.000
PRA "C3'" "C2'" "C1'" 120.000 3.000
PRA "H2'" "C2'" "C1'" 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
PRA var_1 HN3 N C1 C2 -60.020 20.000 1
PRA var_2 N C1 C2 C3 179.955 20.000 3
PRA var_3 C1 C2 C3 "C1'" -179.999 20.000 3
PRA var_4 C2 C3 "C1'" "C6'" -90.221 20.000 2
PRA CONST_1 C3 "C1'" "C2'" "C3'" 180.000 0.000 0
PRA CONST_2 C3 "C1'" "C6'" "C5'" 180.000 0.000 0
PRA CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
PRA CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
PRA CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
PRA CONST_6 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
PRA plan-1 "C1'" 0.020
PRA plan-1 C3 0.020
PRA plan-1 "C2'" 0.020
PRA plan-1 "C6'" 0.020
PRA plan-1 "C3'" 0.020
PRA plan-1 "C4'" 0.020
PRA plan-1 "C5'" 0.020
PRA plan-1 "H2'" 0.020
PRA plan-1 "H3'" 0.020
PRA plan-1 "H4'" 0.020
PRA plan-1 "H5'" 0.020
PRA plan-1 "H6'" 0.020
# ------------------------------------------------------
|
