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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
2AP 2AP '2-AMINOPYRIDINE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AP
#
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
2AP N N NH2 0.000 0.000 0.000 0.000
2AP HN1A H H 0.000 0.520 0.874 -0.005
2AP HN2 H H 0.000 0.517 -0.876 0.005
2AP C2 C CR6 0.000 -1.390 0.002 0.000
2AP C3 C CR16 0.000 -2.077 1.212 0.000
2AP H3 H H 0.000 -1.536 2.150 -0.001
2AP C4 C CR16 0.000 -3.460 1.200 -0.001
2AP H4 H H 0.000 -4.022 2.126 -0.003
2AP C5 C CR16 0.000 -4.112 -0.026 0.001
2AP H5 H H 0.000 -5.194 -0.070 0.002
2AP C6 C CR16 0.000 -3.367 -1.189 0.002
2AP H6 H H 0.000 -3.872 -2.147 0.007
2AP N1 N NR16 1.000 -2.049 -1.147 -0.003
2AP HN1 H H 0.000 -1.513 -2.038 -0.011
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
2AP N n/a C2 START
2AP HN1A N . .
2AP HN2 N . .
2AP C2 N C3 .
2AP C3 C2 C4 .
2AP H3 C3 . .
2AP C4 C3 C5 .
2AP H4 C4 . .
2AP C5 C4 C6 .
2AP H5 C5 . .
2AP C6 C5 N1 .
2AP H6 C6 . .
2AP N1 C6 HN1 .
2AP HN1 N1 . END
2AP N1 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
2AP N1 C2 single 1.337 0.020
2AP N1 C6 double 1.337 0.020
2AP HN1 N1 single 1.040 0.020
2AP C3 C2 double 1.390 0.020
2AP C2 N single 1.355 0.020
2AP C4 C3 single 1.390 0.020
2AP H3 C3 single 1.083 0.020
2AP C5 C4 double 1.390 0.020
2AP H4 C4 single 1.083 0.020
2AP C6 C5 single 1.390 0.020
2AP H5 C5 single 1.083 0.020
2AP H6 C6 single 1.083 0.020
2AP HN1A N single 1.010 0.020
2AP HN2 N 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
2AP HN1A N HN2 120.000 3.000
2AP HN1A N C2 120.000 3.000
2AP HN2 N C2 120.000 3.000
2AP N C2 C3 120.000 3.000
2AP N C2 N1 120.000 3.000
2AP C3 C2 N1 120.000 3.000
2AP C2 C3 H3 120.000 3.000
2AP C2 C3 C4 120.000 3.000
2AP H3 C3 C4 120.000 3.000
2AP C3 C4 H4 120.000 3.000
2AP C3 C4 C5 120.000 3.000
2AP H4 C4 C5 120.000 3.000
2AP C4 C5 H5 120.000 3.000
2AP C4 C5 C6 120.000 3.000
2AP H5 C5 C6 120.000 3.000
2AP C5 C6 H6 120.000 3.000
2AP C5 C6 N1 120.000 3.000
2AP H6 C6 N1 120.000 3.000
2AP C6 N1 HN1 120.000 3.000
2AP C6 N1 C2 120.000 3.000
2AP HN1 N1 C2 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
2AP CONST_1 HN2 N C2 C3 179.707 0.000 0
2AP CONST_2 N C2 C3 C4 180.000 0.000 0
2AP CONST_3 C2 C3 C4 C5 0.000 0.000 0
2AP CONST_4 C3 C4 C5 C6 0.000 0.000 0
2AP CONST_5 C4 C5 C6 N1 0.000 0.000 0
2AP CONST_6 C5 C6 N1 C2 0.000 0.000 0
2AP CONST_7 C6 N1 C2 N 180.000 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
2AP plan-1 N1 0.020
2AP plan-1 C2 0.020
2AP plan-1 C6 0.020
2AP plan-1 HN1 0.020
2AP plan-1 C3 0.020
2AP plan-1 C4 0.020
2AP plan-1 C5 0.020
2AP plan-1 N 0.020
2AP plan-1 H3 0.020
2AP plan-1 H4 0.020
2AP plan-1 H5 0.020
2AP plan-1 H6 0.020
2AP plan-1 HN1A 0.020
2AP plan-1 HN2 0.020
2AP plan-2 N 0.020
2AP plan-2 C2 0.020
2AP plan-2 HN1A 0.020
2AP plan-2 HN2 0.020
# ------------------------------------------------------
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