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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
301 301 'N6-(penta-2,3-dienyl)adenine ' non-polymer 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_301
#
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
301 C15 C CH3 0.000 0.000 0.000 0.000
301 H15 H H 0.000 1.002 -0.325 0.110
301 H15A H H 0.000 -0.524 -0.676 -0.624
301 H15B H H 0.000 -0.013 0.965 -0.435
301 C14 C C1 0.000 -0.663 0.050 1.352
301 H14 H H 0.000 -0.109 -0.225 2.234
301 C13 C C1 0.000 -1.913 0.429 1.457
301 H13 H H 0.000 -2.385 0.465 2.423
301 C12 C CH2 0.000 -2.688 0.813 0.223
301 H12 H H 0.000 -2.076 0.631 -0.662
301 H12A H H 0.000 -2.948 1.873 0.273
301 C11 C C1 0.000 -3.948 -0.011 0.144
301 H11 H H 0.000 -3.890 -1.086 0.169
301 N10 N N 0.000 -5.097 0.573 0.046
301 C6 C CR6 0.000 -6.239 -0.176 -0.027
301 N1 N NRD6 0.000 -6.188 -1.506 0.002
301 C5 C CR56 0.000 -7.501 0.443 -0.133
301 N7 N NRD5 0.000 -7.932 1.723 -0.190
301 C8 C CR15 0.000 -9.231 1.740 -0.289
301 H8 H H 0.000 -9.838 2.635 -0.352
301 N9 N NR15 0.000 -9.714 0.466 -0.301
301 HN9 H H 0.000 -10.714 0.187 -0.371
301 C4 C CR56 0.000 -8.640 -0.382 -0.203
301 N3 N NRD6 0.000 -8.485 -1.700 -0.167
301 C2 C CR16 0.000 -7.285 -2.234 -0.066
301 H2 H H 0.000 -7.196 -3.313 -0.037
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
301 C15 n/a C14 START
301 H15 C15 . .
301 H15A C15 . .
301 H15B C15 . .
301 C14 C15 C13 .
301 H14 C14 . .
301 C13 C14 C12 .
301 H13 C13 . .
301 C12 C13 C11 .
301 H12 C12 . .
301 H12A C12 . .
301 C11 C12 N10 .
301 H11 C11 . .
301 N10 C11 C6 .
301 C6 N10 C5 .
301 N1 C6 . .
301 C5 C6 N7 .
301 N7 C5 C8 .
301 C8 N7 N9 .
301 H8 C8 . .
301 N9 C8 C4 .
301 HN9 N9 . .
301 C4 N9 N3 .
301 N3 C4 C2 .
301 C2 N3 H2 .
301 H2 C2 . END
301 N1 C2 . ADD
301 C4 C5 . 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
301 C14 C15 single 1.510 0.020
301 C13 C14 double 1.330 0.020
301 C12 C13 single 1.510 0.020
301 C11 C12 single 1.510 0.020
301 N10 C11 double 1.260 0.020
301 N1 C2 double 1.337 0.020
301 N1 C6 single 1.350 0.020
301 C2 N3 single 1.337 0.020
301 N3 C4 double 1.355 0.020
301 C4 C5 single 1.490 0.020
301 C4 N9 single 1.340 0.020
301 C5 C6 double 1.490 0.020
301 N7 C5 single 1.350 0.020
301 C6 N10 single 1.400 0.020
301 C8 N7 double 1.350 0.020
301 N9 C8 single 1.350 0.020
301 H15 C15 single 1.059 0.020
301 H15A C15 single 1.059 0.020
301 H15B C15 single 1.059 0.020
301 H14 C14 single 1.077 0.020
301 H13 C13 single 1.077 0.020
301 H12 C12 single 1.092 0.020
301 H12A C12 single 1.092 0.020
301 H11 C11 single 1.077 0.020
301 H2 C2 single 1.083 0.020
301 H8 C8 single 1.083 0.020
301 HN9 N9 single 1.040 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
301 H15 C15 H15A 109.470 3.000
301 H15 C15 H15B 109.470 3.000
301 H15A C15 H15B 109.470 3.000
301 H15 C15 C14 109.470 3.000
301 H15A C15 C14 109.470 3.000
301 H15B C15 C14 109.470 3.000
301 C15 C14 H14 120.000 3.000
301 C15 C14 C13 120.000 3.000
301 H14 C14 C13 120.000 3.000
301 C14 C13 H13 120.000 3.000
301 C14 C13 C12 120.000 3.000
301 H13 C13 C12 120.000 3.000
301 C13 C12 H12 109.470 3.000
301 C13 C12 H12A 109.470 3.000
301 C13 C12 C11 109.470 3.000
301 H12 C12 H12A 107.900 3.000
301 H12 C12 C11 109.470 3.000
301 H12A C12 C11 109.470 3.000
301 C12 C11 H11 120.000 3.000
301 C12 C11 N10 120.000 3.000
301 H11 C11 N10 120.000 3.000
301 C11 N10 C6 120.000 3.000
301 N10 C6 N1 120.000 3.000
301 N10 C6 C5 120.000 3.000
301 N1 C6 C5 120.000 3.000
301 C6 N1 C2 120.000 3.000
301 C6 C5 N7 132.000 3.000
301 C6 C5 C4 120.000 3.000
301 N7 C5 C4 108.000 3.000
301 C5 N7 C8 108.000 3.000
301 N7 C8 H8 126.000 3.000
301 N7 C8 N9 108.000 3.000
301 H8 C8 N9 126.000 3.000
301 C8 N9 HN9 126.000 3.000
301 C8 N9 C4 108.000 3.000
301 HN9 N9 C4 126.000 3.000
301 N9 C4 N3 132.000 3.000
301 N9 C4 C5 108.000 3.000
301 N3 C4 C5 120.000 3.000
301 C4 N3 C2 120.000 3.000
301 N3 C2 H2 120.000 3.000
301 N3 C2 N1 120.000 3.000
301 H2 C2 N1 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
301 var_1 H15B C15 C14 C13 59.941 20.000 1
301 CONST_1 C15 C14 C13 C12 0.046 0.000 0
301 var_2 C14 C13 C12 C11 125.000 20.000 1
301 var_3 C13 C12 C11 N10 124.986 20.000 1
301 CONST_2 C12 C11 N10 C6 179.978 0.000 0
301 var_4 C11 N10 C6 C5 179.956 20.000 1
301 CONST_3 N10 C6 N1 C2 180.000 0.000 0
301 CONST_4 C6 N1 C2 N3 0.000 0.000 0
301 CONST_5 N10 C6 C5 N7 0.000 0.000 0
301 CONST_6 C6 C5 N7 C8 180.000 0.000 0
301 CONST_7 C5 N7 C8 N9 0.000 0.000 0
301 CONST_8 N7 C8 N9 C4 0.000 0.000 0
301 CONST_9 C8 N9 C4 N3 180.000 0.000 0
301 CONST_10 N9 C4 C5 C6 180.000 0.000 0
301 CONST_11 N9 C4 N3 C2 180.000 0.000 0
301 CONST_12 C4 N3 C2 N1 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
301 plan-1 C14 0.020
301 plan-1 C15 0.020
301 plan-1 C13 0.020
301 plan-1 H14 0.020
301 plan-1 C12 0.020
301 plan-1 H13 0.020
301 plan-2 C11 0.020
301 plan-2 C12 0.020
301 plan-2 N10 0.020
301 plan-2 H11 0.020
301 plan-2 C6 0.020
301 plan-3 N1 0.020
301 plan-3 C2 0.020
301 plan-3 C6 0.020
301 plan-3 N3 0.020
301 plan-3 H2 0.020
301 plan-3 C4 0.020
301 plan-3 C5 0.020
301 plan-3 N9 0.020
301 plan-3 N7 0.020
301 plan-3 C8 0.020
301 plan-3 N10 0.020
301 plan-3 H8 0.020
301 plan-3 HN9 0.020
# ------------------------------------------------------
|
