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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
PRY PRY '2-PROPYL-ANILINE ' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRY
#
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
PRY N6 N NH2 0.000 0.000 0.000 0.000
PRY HN61 H H 0.000 0.861 0.298 0.454
PRY HN62 H H 0.000 0.030 -0.237 -0.990
PRY C2 C CR6 0.000 -1.195 -0.083 0.718
PRY C5 C CR16 0.000 -1.221 0.244 2.068
PRY HC5 H H 0.000 -0.314 0.563 2.566
PRY C8 C CR16 0.000 -2.403 0.161 2.775
PRY HC8 H H 0.000 -2.423 0.411 3.828
PRY C7 C CR16 0.000 -3.564 -0.242 2.138
PRY HC7 H H 0.000 -4.491 -0.306 2.694
PRY C3 C CR16 0.000 -3.543 -0.563 0.794
PRY HC3 H H 0.000 -4.453 -0.879 0.299
PRY C1 C CR6 0.000 -2.362 -0.481 0.080
PRY C4 C CH2 0.000 -2.341 -0.831 -1.384
PRY HC41 H H 0.000 -3.103 -1.586 -1.588
PRY HC42 H H 0.000 -1.358 -1.227 -1.648
PRY C9 C CH2 0.000 -2.628 0.422 -2.212
PRY HC91 H H 0.000 -1.865 1.176 -2.006
PRY HC92 H H 0.000 -3.610 0.817 -1.945
PRY C10 C CH3 0.000 -2.606 0.066 -3.700
PRY H103 H H 0.000 -1.653 -0.318 -3.961
PRY H102 H H 0.000 -3.346 -0.666 -3.902
PRY H101 H H 0.000 -2.804 0.933 -4.277
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
PRY N6 n/a C2 START
PRY HN61 N6 . .
PRY HN62 N6 . .
PRY C2 N6 C5 .
PRY C5 C2 C8 .
PRY HC5 C5 . .
PRY C8 C5 C7 .
PRY HC8 C8 . .
PRY C7 C8 C3 .
PRY HC7 C7 . .
PRY C3 C7 C1 .
PRY HC3 C3 . .
PRY C1 C3 C4 .
PRY C4 C1 C9 .
PRY HC41 C4 . .
PRY HC42 C4 . .
PRY C9 C4 C10 .
PRY HC91 C9 . .
PRY HC92 C9 . .
PRY C10 C9 H101 .
PRY H103 C10 . .
PRY H102 C10 . .
PRY H101 C10 . END
PRY 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
PRY C1 C2 double 1.487 0.020
PRY C1 C3 single 1.390 0.020
PRY C4 C1 single 1.511 0.020
PRY C5 C2 single 1.390 0.020
PRY C2 N6 single 1.355 0.020
PRY C3 C7 double 1.390 0.020
PRY HC3 C3 single 1.083 0.020
PRY C9 C4 single 1.524 0.020
PRY HC41 C4 single 1.092 0.020
PRY HC42 C4 single 1.092 0.020
PRY C8 C5 double 1.390 0.020
PRY HC5 C5 single 1.083 0.020
PRY HN61 N6 single 1.010 0.020
PRY HN62 N6 single 1.010 0.020
PRY C7 C8 single 1.390 0.020
PRY HC7 C7 single 1.083 0.020
PRY HC8 C8 single 1.083 0.020
PRY C10 C9 single 1.513 0.020
PRY HC91 C9 single 1.092 0.020
PRY HC92 C9 single 1.092 0.020
PRY H101 C10 single 1.059 0.020
PRY H102 C10 single 1.059 0.020
PRY H103 C10 single 1.059 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
PRY HN61 N6 HN62 120.000 3.000
PRY HN61 N6 C2 120.000 3.000
PRY HN62 N6 C2 120.000 3.000
PRY N6 C2 C5 120.000 3.000
PRY N6 C2 C1 120.000 3.000
PRY C5 C2 C1 120.000 3.000
PRY C2 C5 HC5 120.000 3.000
PRY C2 C5 C8 120.000 3.000
PRY HC5 C5 C8 120.000 3.000
PRY C5 C8 HC8 120.000 3.000
PRY C5 C8 C7 120.000 3.000
PRY HC8 C8 C7 120.000 3.000
PRY C8 C7 HC7 120.000 3.000
PRY C8 C7 C3 120.000 3.000
PRY HC7 C7 C3 120.000 3.000
PRY C7 C3 HC3 120.000 3.000
PRY C7 C3 C1 120.000 3.000
PRY HC3 C3 C1 120.000 3.000
PRY C3 C1 C4 120.000 3.000
PRY C3 C1 C2 120.000 3.000
PRY C4 C1 C2 120.000 3.000
PRY C1 C4 HC41 109.470 3.000
PRY C1 C4 HC42 109.470 3.000
PRY C1 C4 C9 109.470 3.000
PRY HC41 C4 HC42 107.900 3.000
PRY HC41 C4 C9 109.470 3.000
PRY HC42 C4 C9 109.470 3.000
PRY C4 C9 HC91 109.470 3.000
PRY C4 C9 HC92 109.470 3.000
PRY C4 C9 C10 111.000 3.000
PRY HC91 C9 HC92 107.900 3.000
PRY HC91 C9 C10 109.470 3.000
PRY HC92 C9 C10 109.470 3.000
PRY C9 C10 H103 109.470 3.000
PRY C9 C10 H102 109.470 3.000
PRY C9 C10 H101 109.470 3.000
PRY H103 C10 H102 109.470 3.000
PRY H103 C10 H101 109.470 3.000
PRY H102 C10 H101 109.470 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
PRY CONST_1 HN62 N6 C2 C5 -179.999 0.000 0
PRY CONST_2 N6 C2 C5 C8 180.000 0.000 0
PRY CONST_3 C2 C5 C8 C7 0.000 0.000 0
PRY CONST_4 C5 C8 C7 C3 0.000 0.000 0
PRY CONST_5 C8 C7 C3 C1 0.000 0.000 0
PRY CONST_6 C7 C3 C1 C4 180.000 0.000 0
PRY CONST_7 C3 C1 C2 N6 180.000 0.000 0
PRY var_1 C3 C1 C4 C9 90.067 20.000 2
PRY var_2 C1 C4 C9 C10 -179.980 20.000 3
PRY var_3 C4 C9 C10 H101 -179.983 20.000 3
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
PRY plan-1 C1 0.020
PRY plan-1 C2 0.020
PRY plan-1 C3 0.020
PRY plan-1 C4 0.020
PRY plan-1 C5 0.020
PRY plan-1 C7 0.020
PRY plan-1 C8 0.020
PRY plan-1 N6 0.020
PRY plan-1 HC3 0.020
PRY plan-1 HC5 0.020
PRY plan-1 HC7 0.020
PRY plan-1 HC8 0.020
PRY plan-1 HN61 0.020
PRY plan-1 HN62 0.020
PRY plan-2 N6 0.020
PRY plan-2 C2 0.020
PRY plan-2 HN61 0.020
PRY plan-2 HN62 0.020
# ------------------------------------------------------
|
