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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
DA1 DA1 'PYRIDINE-2,5-DIAMINE ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DA1
#
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
DA1 N3 N NH2 0.000 0.000 0.000 0.000
DA1 HN31 H H 0.000 0.536 0.866 -0.005
DA1 HN32 H H 0.000 0.507 -0.883 0.005
DA1 C5 C CR6 0.000 -1.400 0.023 0.000
DA1 C4 C CR16 0.000 -2.122 -1.161 -0.004
DA1 H4 H H 0.000 -1.597 -2.108 -0.013
DA1 N1 N NRD6 0.000 -3.441 -1.146 0.002
DA1 C3 C CR16 0.000 -2.086 1.237 -0.001
DA1 H3 H H 0.000 -1.548 2.177 -0.003
DA1 C2 C CR16 0.000 -3.468 1.213 -0.001
DA1 H2 H H 0.000 -4.033 2.137 -0.002
DA1 C7 C CR6 0.000 -4.125 -0.013 0.001
DA1 N2 N NH2 0.000 -5.518 -0.049 0.000
DA1 HN22 H H 0.000 -6.014 -0.937 0.001
DA1 HN21 H H 0.000 -6.059 0.812 0.000
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
DA1 N3 n/a C5 START
DA1 HN31 N3 . .
DA1 HN32 N3 . .
DA1 C5 N3 C3 .
DA1 C4 C5 N1 .
DA1 H4 C4 . .
DA1 N1 C4 . .
DA1 C3 C5 C2 .
DA1 H3 C3 . .
DA1 C2 C3 C7 .
DA1 H2 C2 . .
DA1 C7 C2 N2 .
DA1 N2 C7 HN21 .
DA1 HN22 N2 . .
DA1 HN21 N2 . END
DA1 N1 C7 . 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
DA1 N1 C7 double 1.350 0.020
DA1 N1 C4 single 1.337 0.020
DA1 N2 C7 single 1.355 0.020
DA1 C7 C2 single 1.390 0.020
DA1 HN21 N2 single 1.010 0.020
DA1 HN22 N2 single 1.010 0.020
DA1 C2 C3 double 1.390 0.020
DA1 H2 C2 single 1.083 0.020
DA1 C3 C5 single 1.390 0.020
DA1 H3 C3 single 1.083 0.020
DA1 C5 N3 single 1.355 0.020
DA1 C4 C5 double 1.390 0.020
DA1 HN31 N3 single 1.010 0.020
DA1 HN32 N3 single 1.010 0.020
DA1 H4 C4 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
DA1 HN31 N3 HN32 120.000 3.000
DA1 HN31 N3 C5 120.000 3.000
DA1 HN32 N3 C5 120.000 3.000
DA1 N3 C5 C4 120.000 3.000
DA1 N3 C5 C3 120.000 3.000
DA1 C4 C5 C3 120.000 3.000
DA1 C5 C4 H4 120.000 3.000
DA1 C5 C4 N1 120.000 3.000
DA1 H4 C4 N1 120.000 3.000
DA1 C4 N1 C7 120.000 3.000
DA1 C5 C3 H3 120.000 3.000
DA1 C5 C3 C2 120.000 3.000
DA1 H3 C3 C2 120.000 3.000
DA1 C3 C2 H2 120.000 3.000
DA1 C3 C2 C7 120.000 3.000
DA1 H2 C2 C7 120.000 3.000
DA1 C2 C7 N2 120.000 3.000
DA1 C2 C7 N1 120.000 3.000
DA1 N2 C7 N1 120.000 3.000
DA1 C7 N2 HN22 120.000 3.000
DA1 C7 N2 HN21 120.000 3.000
DA1 HN22 N2 HN21 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
DA1 CONST_1 HN32 N3 C5 C3 179.754 0.000 0
DA1 CONST_2 N3 C5 C4 N1 180.000 0.000 0
DA1 CONST_3 C5 C4 N1 C7 0.000 0.000 0
DA1 CONST_4 C4 N1 C7 C2 0.000 0.000 0
DA1 CONST_5 N3 C5 C3 C2 180.000 0.000 0
DA1 CONST_6 C5 C3 C2 C7 0.000 0.000 0
DA1 CONST_7 C3 C2 C7 N2 180.000 0.000 0
DA1 CONST_8 C2 C7 N2 HN21 -0.074 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
DA1 plan-1 N1 0.020
DA1 plan-1 C7 0.020
DA1 plan-1 C4 0.020
DA1 plan-1 C2 0.020
DA1 plan-1 C3 0.020
DA1 plan-1 C5 0.020
DA1 plan-1 N2 0.020
DA1 plan-1 H2 0.020
DA1 plan-1 H3 0.020
DA1 plan-1 N3 0.020
DA1 plan-1 H4 0.020
DA1 plan-1 HN22 0.020
DA1 plan-1 HN21 0.020
DA1 plan-1 HN31 0.020
DA1 plan-1 HN32 0.020
DA1 plan-2 N2 0.020
DA1 plan-2 C7 0.020
DA1 plan-2 HN21 0.020
DA1 plan-2 HN22 0.020
DA1 plan-3 N3 0.020
DA1 plan-3 C5 0.020
DA1 plan-3 HN31 0.020
DA1 plan-3 HN32 0.020
# ------------------------------------------------------
|
