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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
282 282 '3-methoxypyridine ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_282
#
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
282 C1 C CH3 0.000 0.000 0.000 0.000
282 H11 H H 0.000 0.003 0.613 0.864
282 H12 H H 0.000 0.862 -0.615 0.001
282 H13 H H 0.000 0.004 0.611 -0.865
282 O2 O O2 0.000 -1.171 -0.820 0.000
282 C3 C CR6 0.000 -2.370 -0.182 0.000
282 C8 C CR16 0.000 -2.430 1.204 0.003
282 H8 H H 0.000 -1.513 1.780 0.012
282 N7 N NRD6 0.000 -3.592 1.828 -0.003
282 C6 C CR16 0.000 -4.734 1.168 -0.003
282 H6 H H 0.000 -5.668 1.717 -0.003
282 C5 C CR16 0.000 -4.756 -0.214 -0.002
282 H5 H H 0.000 -5.698 -0.747 -0.002
282 C4 C CR16 0.000 -3.556 -0.909 0.000
282 H4 H H 0.000 -3.543 -1.992 0.002
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
282 C1 n/a O2 START
282 H11 C1 . .
282 H12 C1 . .
282 H13 C1 . .
282 O2 C1 C3 .
282 C3 O2 C8 .
282 C8 C3 N7 .
282 H8 C8 . .
282 N7 C8 C6 .
282 C6 N7 C5 .
282 H6 C6 . .
282 C5 C6 C4 .
282 H5 C5 . .
282 C4 C5 H4 .
282 H4 C4 . END
282 C3 C4 . 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
282 O2 C1 single 1.426 0.020
282 C3 O2 single 1.370 0.020
282 C3 C4 double 1.390 0.020
282 C8 C3 single 1.390 0.020
282 C4 C5 single 1.390 0.020
282 C5 C6 double 1.390 0.020
282 C6 N7 single 1.337 0.020
282 N7 C8 double 1.337 0.020
282 H11 C1 single 1.059 0.020
282 H12 C1 single 1.059 0.020
282 H13 C1 single 1.059 0.020
282 H4 C4 single 1.083 0.020
282 H5 C5 single 1.083 0.020
282 H6 C6 single 1.083 0.020
282 H8 C8 single 1.083 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
282 H11 C1 H12 109.470 3.000
282 H11 C1 H13 109.470 3.000
282 H12 C1 H13 109.470 3.000
282 H11 C1 O2 109.470 3.000
282 H12 C1 O2 109.470 3.000
282 H13 C1 O2 109.470 3.000
282 C1 O2 C3 120.000 3.000
282 O2 C3 C8 120.000 3.000
282 O2 C3 C4 120.000 3.000
282 C8 C3 C4 120.000 3.000
282 C3 C8 H8 120.000 3.000
282 C3 C8 N7 120.000 3.000
282 H8 C8 N7 120.000 3.000
282 C8 N7 C6 120.000 3.000
282 N7 C6 H6 120.000 3.000
282 N7 C6 C5 120.000 3.000
282 H6 C6 C5 120.000 3.000
282 C6 C5 H5 120.000 3.000
282 C6 C5 C4 120.000 3.000
282 H5 C5 C4 120.000 3.000
282 C5 C4 H4 120.000 3.000
282 C5 C4 C3 120.000 3.000
282 H4 C4 C3 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
282 var_1 H13 C1 O2 C3 -60.028 20.000 1
282 var_2 C1 O2 C3 C8 -0.237 20.000 1
282 CONST_1 O2 C3 C4 C5 180.000 0.000 0
282 CONST_2 O2 C3 C8 N7 180.000 0.000 0
282 CONST_3 C3 C8 N7 C6 0.000 0.000 0
282 CONST_4 C8 N7 C6 C5 0.000 0.000 0
282 CONST_5 N7 C6 C5 C4 0.000 0.000 0
282 CONST_6 C6 C5 C4 C3 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
282 plan-1 C3 0.020
282 plan-1 O2 0.020
282 plan-1 C4 0.020
282 plan-1 C8 0.020
282 plan-1 C5 0.020
282 plan-1 C6 0.020
282 plan-1 N7 0.020
282 plan-1 H4 0.020
282 plan-1 H5 0.020
282 plan-1 H6 0.020
282 plan-1 H8 0.020
# ------------------------------------------------------
|
