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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
AP AP 'N-1-AMINOPYRENE ' non-polymer 28 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP
#
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
AP N1 N NH2 0.000 0.000 0.000 0.000
AP HN1 H H 0.000 0.312 0.000 -0.961
AP HN2 H H 0.000 0.676 0.000 0.750
AP C1 C CR6 0.000 -1.325 0.000 0.282
AP C1A C CR66 0.000 -2.187 0.004 -0.707
AP C10 C CR16 0.000 -1.753 -0.001 -2.114
AP H10 H H 0.000 -0.696 -0.006 -2.352
AP C9 C CR16 0.000 -2.645 0.000 -3.085
AP H9 H H 0.000 -2.318 0.001 -4.118
AP C11 C CR66 0.000 -3.628 0.000 -0.401
AP C3A C CR66 0.000 -4.064 0.000 1.008
AP C3 C CR16 0.000 -3.018 0.000 2.046
AP H3 H H 0.000 -3.289 0.000 3.095
AP C2 C CR16 0.000 -1.752 0.000 1.687
AP H2 H H 0.000 -0.994 0.000 2.460
AP C12 C CR66 0.000 -4.511 0.000 -1.361
AP C5A C CR66 0.000 -5.951 0.000 -1.047
AP C5 C CR16 0.000 -6.344 0.000 0.205
AP H5 H H 0.000 -7.401 0.000 0.441
AP C4 C CR16 0.000 -5.344 0.000 1.294
AP H4 H H 0.000 -5.669 0.000 2.327
AP C8A C CR66 0.000 -4.083 0.000 -2.772
AP C8 C CR16 0.000 -4.997 0.000 -3.714
AP H8 H H 0.000 -4.682 0.000 -4.750
AP C7 C CR16 0.000 -6.433 0.000 -3.406
AP H7 H H 0.000 -7.139 0.000 -4.227
AP C6 C CR16 0.000 -6.898 0.000 -2.176
AP H6 H H 0.000 -7.965 0.000 -1.994
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
AP N1 n/a C1 START
AP HN1 N1 . .
AP HN2 N1 . .
AP C1 N1 C1A .
AP C1A C1 C11 .
AP C10 C1A C9 .
AP H10 C10 . .
AP C9 C10 H9 .
AP H9 C9 . .
AP C11 C1A C12 .
AP C3A C11 C3 .
AP C3 C3A C2 .
AP H3 C3 . .
AP C2 C3 H2 .
AP H2 C2 . .
AP C12 C11 C8A .
AP C5A C12 C5 .
AP C5 C5A C4 .
AP H5 C5 . .
AP C4 C5 H4 .
AP H4 C4 . .
AP C8A C12 C8 .
AP C8 C8A C7 .
AP H8 C8 . .
AP C7 C8 C6 .
AP H7 C7 . .
AP C6 C7 H6 .
AP H6 C6 . END
AP C1 C2 . ADD
AP C3A C4 . ADD
AP C5A C6 . ADD
AP C8A C9 . 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
AP C1 N1 single 1.355 0.020
AP HN1 N1 single 1.010 0.020
AP HN2 N1 single 1.010 0.020
AP C1 C2 double 1.390 0.020
AP C1A C1 single 1.490 0.020
AP C2 C3 single 1.390 0.020
AP H2 C2 single 1.083 0.020
AP C3 C3A double 1.390 0.020
AP H3 C3 single 1.083 0.020
AP C3A C4 single 1.390 0.020
AP C3A C11 single 1.490 0.020
AP C4 C5 double 1.390 0.020
AP H4 C4 single 1.083 0.020
AP C5 C5A single 1.390 0.020
AP H5 C5 single 1.083 0.020
AP C5A C6 double 1.390 0.020
AP C5A C12 single 1.490 0.020
AP C6 C7 single 1.390 0.020
AP H6 C6 single 1.083 0.020
AP C7 C8 double 1.390 0.020
AP H7 C7 single 1.083 0.020
AP C8 C8A single 1.390 0.020
AP H8 C8 single 1.083 0.020
AP C8A C9 double 1.390 0.020
AP C8A C12 single 1.490 0.020
AP C9 C10 single 1.390 0.020
AP H9 C9 single 1.083 0.020
AP C10 C1A double 1.390 0.020
AP H10 C10 single 1.083 0.020
AP C11 C1A single 1.490 0.020
AP C12 C11 double 1.490 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
AP HN1 N1 HN2 120.000 3.000
AP HN1 N1 C1 120.000 3.000
AP HN2 N1 C1 120.000 3.000
AP N1 C1 C1A 120.000 3.000
AP N1 C1 C2 120.000 3.000
AP C1A C1 C2 120.000 3.000
AP C1 C1A C10 120.000 3.000
AP C1 C1A C11 120.000 3.000
AP C10 C1A C11 120.000 3.000
AP C1A C10 H10 120.000 3.000
AP C1A C10 C9 120.000 3.000
AP H10 C10 C9 120.000 3.000
AP C10 C9 H9 120.000 3.000
AP C10 C9 C8A 120.000 3.000
AP H9 C9 C8A 120.000 3.000
AP C1A C11 C3A 120.000 3.000
AP C1A C11 C12 120.000 3.000
AP C3A C11 C12 120.000 3.000
AP C11 C3A C3 120.000 3.000
AP C11 C3A C4 120.000 3.000
AP C3 C3A C4 120.000 3.000
AP C3A C3 H3 120.000 3.000
AP C3A C3 C2 120.000 3.000
AP H3 C3 C2 120.000 3.000
AP C3 C2 H2 120.000 3.000
AP C3 C2 C1 120.000 3.000
AP H2 C2 C1 120.000 3.000
AP C11 C12 C5A 120.000 3.000
AP C11 C12 C8A 120.000 3.000
AP C5A C12 C8A 120.000 3.000
AP C12 C5A C5 120.000 3.000
AP C12 C5A C6 120.000 3.000
AP C5 C5A C6 120.000 3.000
AP C5A C5 H5 120.000 3.000
AP C5A C5 C4 120.000 3.000
AP H5 C5 C4 120.000 3.000
AP C5 C4 H4 120.000 3.000
AP C5 C4 C3A 120.000 3.000
AP H4 C4 C3A 120.000 3.000
AP C12 C8A C8 120.000 3.000
AP C12 C8A C9 120.000 3.000
AP C8 C8A C9 120.000 3.000
AP C8A C8 H8 120.000 3.000
AP C8A C8 C7 120.000 3.000
AP H8 C8 C7 120.000 3.000
AP C8 C7 H7 120.000 3.000
AP C8 C7 C6 120.000 3.000
AP H7 C7 C6 120.000 3.000
AP C7 C6 H6 120.000 3.000
AP C7 C6 C5A 120.000 3.000
AP H6 C6 C5A 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
AP CONST_1 HN2 N1 C1 C1A 179.800 0.000 0
AP CONST_2 N1 C1 C2 C3 180.000 0.000 0
AP CONST_3 N1 C1 C1A C11 180.000 0.000 0
AP CONST_4 C1 C1A C10 C9 180.000 0.000 0
AP CONST_5 C1A C10 C9 C8A 0.000 0.000 0
AP CONST_6 C1 C1A C11 C12 180.000 0.000 0
AP CONST_7 C1A C11 C3A C3 0.000 0.000 0
AP CONST_8 C11 C3A C4 C5 0.000 0.000 0
AP CONST_9 C11 C3A C3 C2 0.000 0.000 0
AP CONST_10 C3A C3 C2 C1 0.000 0.000 0
AP CONST_11 C1A C11 C12 C8A 0.000 0.000 0
AP CONST_12 C11 C12 C5A C5 0.000 0.000 0
AP CONST_13 C12 C5A C6 C7 0.000 0.000 0
AP CONST_14 C12 C5A C5 C4 0.000 0.000 0
AP CONST_15 C5A C5 C4 C3A 0.000 0.000 0
AP CONST_16 C11 C12 C8A C8 180.000 0.000 0
AP CONST_17 C12 C8A C9 C10 0.000 0.000 0
AP CONST_18 C12 C8A C8 C7 0.000 0.000 0
AP CONST_19 C8A C8 C7 C6 0.000 0.000 0
AP CONST_20 C8 C7 C6 C5A 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
AP plan-1 N1 0.020
AP plan-1 C1 0.020
AP plan-1 HN1 0.020
AP plan-1 HN2 0.020
AP plan-2 C1 0.020
AP plan-2 N1 0.020
AP plan-2 C2 0.020
AP plan-2 C1A 0.020
AP plan-2 C3 0.020
AP plan-2 H2 0.020
AP plan-2 C3A 0.020
AP plan-2 H3 0.020
AP plan-2 C4 0.020
AP plan-2 C11 0.020
AP plan-2 C5 0.020
AP plan-2 H4 0.020
AP plan-2 C5A 0.020
AP plan-2 H5 0.020
AP plan-2 C6 0.020
AP plan-2 C12 0.020
AP plan-2 C7 0.020
AP plan-2 C8 0.020
AP plan-2 H6 0.020
AP plan-2 H7 0.020
AP plan-2 C8A 0.020
AP plan-2 H8 0.020
AP plan-2 C9 0.020
AP plan-2 C10 0.020
AP plan-2 H9 0.020
AP plan-2 H10 0.020
AP plan-2 HN1 0.020
AP plan-2 HN2 0.020
# ------------------------------------------------------
|
