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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
2AQ 2AQ 'QUINOLIN-2-AMINE ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AQ
#
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
2AQ N1 N NH2 0.000 0.000 0.000 0.000
2AQ HN11 H H 0.000 0.177 -0.449 -0.901
2AQ HN12 H H 0.000 0.705 -0.108 0.732
2AQ C2 C CR6 0.000 -1.183 0.747 0.227
2AQ N11 N NRD6 0.000 -2.377 0.127 0.086
2AQ C10 C CR66 0.000 -3.496 0.844 0.304
2AQ C5 C CR66 0.000 -3.447 2.206 0.669
2AQ C4 C CR16 0.000 -2.190 2.810 0.803
2AQ H4 H H 0.000 -2.119 3.854 1.082
2AQ C3 C CR16 0.000 -1.035 2.073 0.580
2AQ H3 H H 0.000 -0.055 2.522 0.680
2AQ C9 C CR16 0.000 -4.746 0.246 0.171
2AQ H9 H H 0.000 -4.804 -0.799 -0.109
2AQ C8 C CR16 0.000 -5.926 0.960 0.389
2AQ H8 H H 0.000 -6.885 0.468 0.278
2AQ C7 C CR16 0.000 -5.872 2.301 0.748
2AQ H7 H H 0.000 -6.786 2.857 0.918
2AQ C6 C CR16 0.000 -4.636 2.925 0.889
2AQ H6 H H 0.000 -4.589 3.970 1.169
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
2AQ N1 n/a C2 START
2AQ HN11 N1 . .
2AQ HN12 N1 . .
2AQ C2 N1 N11 .
2AQ N11 C2 C10 .
2AQ C10 N11 C9 .
2AQ C5 C10 C4 .
2AQ C4 C5 C3 .
2AQ H4 C4 . .
2AQ C3 C4 H3 .
2AQ H3 C3 . .
2AQ C9 C10 C8 .
2AQ H9 C9 . .
2AQ C8 C9 C7 .
2AQ H8 C8 . .
2AQ C7 C8 C6 .
2AQ H7 C7 . .
2AQ C6 C7 H6 .
2AQ H6 C6 . END
2AQ C2 C3 . ADD
2AQ C5 C6 . 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
2AQ C2 N1 single 1.355 0.020
2AQ HN11 N1 single 1.010 0.020
2AQ HN12 N1 single 1.010 0.020
2AQ N11 C2 double 1.350 0.020
2AQ C2 C3 single 1.390 0.020
2AQ C3 C4 double 1.390 0.020
2AQ H3 C3 single 1.083 0.020
2AQ C4 C5 single 1.390 0.020
2AQ H4 C4 single 1.083 0.020
2AQ C5 C10 single 1.490 0.020
2AQ C5 C6 double 1.390 0.020
2AQ C6 C7 single 1.390 0.020
2AQ H6 C6 single 1.083 0.020
2AQ C7 C8 double 1.390 0.020
2AQ H7 C7 single 1.083 0.020
2AQ C8 C9 single 1.390 0.020
2AQ H8 C8 single 1.083 0.020
2AQ C9 C10 double 1.390 0.020
2AQ H9 C9 single 1.083 0.020
2AQ C10 N11 single 1.350 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
2AQ HN11 N1 HN12 120.000 3.000
2AQ HN11 N1 C2 120.000 3.000
2AQ HN12 N1 C2 120.000 3.000
2AQ N1 C2 N11 120.000 3.000
2AQ N1 C2 C3 120.000 3.000
2AQ N11 C2 C3 120.000 3.000
2AQ C2 N11 C10 120.000 3.000
2AQ N11 C10 C5 120.000 3.000
2AQ N11 C10 C9 120.000 3.000
2AQ C5 C10 C9 120.000 3.000
2AQ C10 C5 C4 120.000 3.000
2AQ C10 C5 C6 120.000 3.000
2AQ C4 C5 C6 120.000 3.000
2AQ C5 C4 H4 120.000 3.000
2AQ C5 C4 C3 120.000 3.000
2AQ H4 C4 C3 120.000 3.000
2AQ C4 C3 H3 120.000 3.000
2AQ C4 C3 C2 120.000 3.000
2AQ H3 C3 C2 120.000 3.000
2AQ C10 C9 H9 120.000 3.000
2AQ C10 C9 C8 120.000 3.000
2AQ H9 C9 C8 120.000 3.000
2AQ C9 C8 H8 120.000 3.000
2AQ C9 C8 C7 120.000 3.000
2AQ H8 C8 C7 120.000 3.000
2AQ C8 C7 H7 120.000 3.000
2AQ C8 C7 C6 120.000 3.000
2AQ H7 C7 C6 120.000 3.000
2AQ C7 C6 H6 120.000 3.000
2AQ C7 C6 C5 120.000 3.000
2AQ H6 C6 C5 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
2AQ CONST_1 HN12 N1 C2 N11 -120.993 0.000 0
2AQ CONST_2 N1 C2 C3 C4 180.000 0.000 0
2AQ CONST_3 N1 C2 N11 C10 180.000 0.000 0
2AQ CONST_4 C2 N11 C10 C9 180.000 0.000 0
2AQ CONST_5 N11 C10 C5 C4 0.000 0.000 0
2AQ CONST_6 C10 C5 C6 C7 0.000 0.000 0
2AQ CONST_7 C10 C5 C4 C3 0.000 0.000 0
2AQ CONST_8 C5 C4 C3 C2 0.000 0.000 0
2AQ CONST_9 N11 C10 C9 C8 180.000 0.000 0
2AQ CONST_10 C10 C9 C8 C7 0.000 0.000 0
2AQ CONST_11 C9 C8 C7 C6 0.000 0.000 0
2AQ CONST_12 C8 C7 C6 C5 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
2AQ plan-1 N1 0.020
2AQ plan-1 C2 0.020
2AQ plan-1 HN11 0.020
2AQ plan-1 HN12 0.020
2AQ plan-2 C2 0.020
2AQ plan-2 N1 0.020
2AQ plan-2 C3 0.020
2AQ plan-2 N11 0.020
2AQ plan-2 C4 0.020
2AQ plan-2 H3 0.020
2AQ plan-2 C5 0.020
2AQ plan-2 H4 0.020
2AQ plan-2 C6 0.020
2AQ plan-2 C10 0.020
2AQ plan-2 C7 0.020
2AQ plan-2 C8 0.020
2AQ plan-2 C9 0.020
2AQ plan-2 H6 0.020
2AQ plan-2 H7 0.020
2AQ plan-2 H8 0.020
2AQ plan-2 H9 0.020
2AQ plan-2 HN11 0.020
2AQ plan-2 HN12 0.020
# ------------------------------------------------------
|
