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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
ADE ADE 'ADENINE ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADE
#
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
ADE N6 N NH2 0.000 0.000 0.000 0.000
ADE HN61 H H 0.000 0.616 0.004 0.807
ADE HN62 H H 0.000 0.408 -0.004 -0.930
ADE C6 C CR6 0.000 -1.374 0.000 0.165
ADE N1 N NRD6 0.000 -1.912 0.000 1.379
ADE C2 C CR16 0.000 -3.222 0.000 1.547
ADE H2 H H 0.000 -3.618 0.000 2.554
ADE N3 N NRD6 0.000 -4.064 0.000 0.535
ADE C4 C CR56 0.000 -3.617 0.000 -0.717
ADE N9 N NR15 0.000 -4.207 0.000 -1.955
ADE HN9 H H 0.000 -5.228 0.000 -2.149
ADE C5 C CR56 0.000 -2.231 0.005 -0.947
ADE N7 N NRD5 0.000 -2.051 0.000 -2.289
ADE C8 C CR15 0.000 -3.209 0.000 -2.883
ADE H8 H H 0.000 -3.358 0.000 -3.955
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
ADE N6 n/a C6 START
ADE HN61 N6 . .
ADE HN62 N6 . .
ADE C6 N6 N1 .
ADE N1 C6 C2 .
ADE C2 N1 N3 .
ADE H2 C2 . .
ADE N3 C2 C4 .
ADE C4 N3 C5 .
ADE N9 C4 HN9 .
ADE HN9 N9 . .
ADE C5 C4 N7 .
ADE N7 C5 C8 .
ADE C8 N7 H8 .
ADE H8 C8 . END
ADE N9 C8 . ADD
ADE 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
ADE N9 C8 single 1.350 0.020
ADE N9 C4 single 1.340 0.020
ADE HN9 N9 single 1.040 0.020
ADE C8 N7 double 1.350 0.020
ADE H8 C8 single 1.083 0.020
ADE N7 C5 single 1.350 0.020
ADE C5 C6 single 1.490 0.020
ADE C5 C4 double 1.490 0.020
ADE C6 N6 single 1.355 0.020
ADE N1 C6 double 1.350 0.020
ADE HN61 N6 single 1.010 0.020
ADE HN62 N6 single 1.010 0.020
ADE C2 N1 single 1.337 0.020
ADE N3 C2 double 1.337 0.020
ADE H2 C2 single 1.083 0.020
ADE C4 N3 single 1.355 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
ADE HN61 N6 HN62 120.000 3.000
ADE HN61 N6 C6 120.000 3.000
ADE HN62 N6 C6 120.000 3.000
ADE N6 C6 N1 120.000 3.000
ADE N6 C6 C5 120.000 3.000
ADE N1 C6 C5 120.000 3.000
ADE C6 N1 C2 120.000 3.000
ADE N1 C2 H2 120.000 3.000
ADE N1 C2 N3 120.000 3.000
ADE H2 C2 N3 120.000 3.000
ADE C2 N3 C4 120.000 3.000
ADE N3 C4 N9 132.000 3.000
ADE N3 C4 C5 120.000 3.000
ADE N9 C4 C5 108.000 3.000
ADE C4 N9 HN9 126.000 3.000
ADE C4 N9 C8 108.000 3.000
ADE HN9 N9 C8 126.000 3.000
ADE C4 C5 N7 108.000 3.000
ADE C4 C5 C6 120.000 3.000
ADE N7 C5 C6 132.000 3.000
ADE C5 N7 C8 108.000 3.000
ADE N7 C8 H8 126.000 3.000
ADE N7 C8 N9 108.000 3.000
ADE H8 C8 N9 126.000 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
ADE CONST_1 HN62 N6 C6 N1 179.727 0.000 0
ADE CONST_2 N6 C6 N1 C2 180.000 0.000 0
ADE CONST_3 C6 N1 C2 N3 0.000 0.000 0
ADE CONST_4 N1 C2 N3 C4 0.000 0.000 0
ADE CONST_5 C2 N3 C4 C5 0.000 0.000 0
ADE CONST_6 N3 C4 N9 C8 180.000 0.000 0
ADE CONST_7 C4 N9 C8 N7 0.000 0.000 0
ADE CONST_8 N3 C4 C5 N7 180.000 0.000 0
ADE CONST_9 C4 C5 C6 N6 180.000 0.000 0
ADE CONST_10 C4 C5 N7 C8 0.000 0.000 0
ADE CONST_11 C5 N7 C8 N9 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
ADE plan-1 N9 0.020
ADE plan-1 C8 0.020
ADE plan-1 C4 0.020
ADE plan-1 HN9 0.020
ADE plan-1 N7 0.020
ADE plan-1 H8 0.020
ADE plan-1 C5 0.020
ADE plan-1 C6 0.020
ADE plan-1 N1 0.020
ADE plan-1 C2 0.020
ADE plan-1 N3 0.020
ADE plan-1 N6 0.020
ADE plan-1 H2 0.020
ADE plan-1 HN61 0.020
ADE plan-1 HN62 0.020
ADE plan-2 N6 0.020
ADE plan-2 C6 0.020
ADE plan-2 HN61 0.020
ADE plan-2 HN62 0.020
# ------------------------------------------------------
|
