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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
3D3 3D3 '2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETA' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3D3
#
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
3D3 O12 O O 0.000 0.000 0.000 0.000
3D3 C11 C C 0.000 -0.583 1.063 -0.001
3D3 N15 N NH2 0.000 0.117 2.215 -0.001
3D3 H152 H H 0.000 -0.365 3.106 -0.002
3D3 H151 H H 0.000 1.130 2.198 0.000
3D3 C14 C CH2 0.000 -2.089 1.097 -0.002
3D3 H141 H H 0.000 -2.441 1.620 -0.894
3D3 H142 H H 0.000 -2.441 1.621 0.889
3D3 S10 S S2 0.000 -2.731 -0.597 -0.001
3D3 C5 C CR5 0.000 -4.462 -0.268 -0.001
3D3 N1 N NRD5 0.000 -5.005 0.928 0.004
3D3 N4 N NR15 0.000 -5.441 -1.218 -0.001
3D3 H4 H H 0.000 -5.304 -2.248 -0.002
3D3 C2 C CR56 0.000 -6.653 -0.548 0.000
3D3 C3 C CR56 0.000 -6.346 0.823 -0.001
3D3 C6 C CR6 0.000 -7.992 -0.934 0.000
3D3 N13 N NH2 0.000 -8.344 -2.275 0.001
3D3 H132 H H 0.000 -9.321 -2.553 0.001
3D3 H131 H H 0.000 -7.628 -2.996 0.000
3D3 N8 N NRD6 0.000 -8.926 0.015 0.001
3D3 C9 C CR16 0.000 -8.600 1.295 0.000
3D3 H9 H H 0.000 -9.391 2.034 0.001
3D3 N7 N NRD6 0.000 -7.351 1.705 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
3D3 O12 n/a C11 START
3D3 C11 O12 C14 .
3D3 N15 C11 H151 .
3D3 H152 N15 . .
3D3 H151 N15 . .
3D3 C14 C11 S10 .
3D3 H141 C14 . .
3D3 H142 C14 . .
3D3 S10 C14 C5 .
3D3 C5 S10 N4 .
3D3 N1 C5 . .
3D3 N4 C5 C2 .
3D3 H4 N4 . .
3D3 C2 N4 C6 .
3D3 C3 C2 . .
3D3 C6 C2 N8 .
3D3 N13 C6 H131 .
3D3 H132 N13 . .
3D3 H131 N13 . .
3D3 N8 C6 C9 .
3D3 C9 N8 N7 .
3D3 H9 C9 . .
3D3 N7 C9 . END
3D3 N1 C3 . ADD
3D3 C3 N7 . 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
3D3 N1 C3 single 1.350 0.020
3D3 N1 C5 double 1.350 0.020
3D3 C3 N7 double 1.355 0.020
3D3 C3 C2 single 1.490 0.020
3D3 N7 C9 single 1.337 0.020
3D3 C9 N8 double 1.337 0.020
3D3 H9 C9 single 1.083 0.020
3D3 N8 C6 single 1.350 0.020
3D3 N13 C6 single 1.355 0.020
3D3 C6 C2 double 1.490 0.020
3D3 H131 N13 single 1.010 0.020
3D3 H132 N13 single 1.010 0.020
3D3 C2 N4 single 1.340 0.020
3D3 N4 C5 single 1.340 0.020
3D3 H4 N4 single 1.040 0.020
3D3 C5 S10 single 1.745 0.020
3D3 S10 C14 single 1.762 0.020
3D3 C14 C11 single 1.510 0.020
3D3 H141 C14 single 1.092 0.020
3D3 H142 C14 single 1.092 0.020
3D3 C11 O12 double 1.220 0.020
3D3 N15 C11 single 1.332 0.020
3D3 H151 N15 single 1.010 0.020
3D3 H152 N15 single 1.010 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
3D3 O12 C11 N15 123.000 3.000
3D3 O12 C11 C14 120.500 3.000
3D3 N15 C11 C14 116.500 3.000
3D3 C11 N15 H152 120.000 3.000
3D3 C11 N15 H151 120.000 3.000
3D3 H152 N15 H151 120.000 3.000
3D3 C11 C14 H141 109.470 3.000
3D3 C11 C14 H142 109.470 3.000
3D3 C11 C14 S10 109.500 3.000
3D3 H141 C14 H142 107.900 3.000
3D3 H141 C14 S10 109.500 3.000
3D3 H142 C14 S10 109.500 3.000
3D3 C14 S10 C5 100.009 3.000
3D3 S10 C5 N1 108.000 3.000
3D3 S10 C5 N4 108.000 3.000
3D3 N1 C5 N4 108.000 3.000
3D3 C5 N1 C3 108.000 3.000
3D3 C5 N4 H4 126.000 3.000
3D3 C5 N4 C2 108.000 3.000
3D3 H4 N4 C2 126.000 3.000
3D3 N4 C2 C3 108.000 3.000
3D3 N4 C2 C6 132.000 3.000
3D3 C3 C2 C6 120.000 3.000
3D3 C2 C3 N1 108.000 3.000
3D3 C2 C3 N7 120.000 3.000
3D3 N1 C3 N7 120.000 3.000
3D3 C2 C6 N13 120.000 3.000
3D3 C2 C6 N8 120.000 3.000
3D3 N13 C6 N8 120.000 3.000
3D3 C6 N13 H132 120.000 3.000
3D3 C6 N13 H131 120.000 3.000
3D3 H132 N13 H131 120.000 3.000
3D3 C6 N8 C9 120.000 3.000
3D3 N8 C9 H9 120.000 3.000
3D3 N8 C9 N7 120.000 3.000
3D3 H9 C9 N7 120.000 3.000
3D3 C9 N7 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
3D3 CONST_1 O12 C11 N15 H151 0.000 0.000 0
3D3 var_1 O12 C11 C14 S10 0.014 20.000 3
3D3 var_2 C11 C14 S10 C5 179.987 20.000 1
3D3 var_3 C14 S10 C5 N4 179.985 20.000 1
3D3 CONST_2 S10 C5 N1 C3 180.000 0.000 0
3D3 CONST_3 C5 N1 C3 C2 0.000 0.000 0
3D3 CONST_4 S10 C5 N4 C2 180.000 0.000 0
3D3 CONST_5 C5 N4 C2 C6 180.000 0.000 0
3D3 CONST_6 N4 C2 C3 N1 0.000 0.000 0
3D3 CONST_7 C2 C3 N7 C9 0.000 0.000 0
3D3 CONST_8 N4 C2 C6 N8 180.000 0.000 0
3D3 CONST_9 C2 C6 N13 H131 0.000 0.000 0
3D3 CONST_10 C2 C6 N8 C9 0.000 0.000 0
3D3 CONST_11 C6 N8 C9 N7 0.000 0.000 0
3D3 CONST_12 N8 C9 N7 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
3D3 plan-1 N1 0.020
3D3 plan-1 C3 0.020
3D3 plan-1 C5 0.020
3D3 plan-1 N4 0.020
3D3 plan-1 N7 0.020
3D3 plan-1 C2 0.020
3D3 plan-1 C9 0.020
3D3 plan-1 N8 0.020
3D3 plan-1 C6 0.020
3D3 plan-1 H9 0.020
3D3 plan-1 N13 0.020
3D3 plan-1 H4 0.020
3D3 plan-1 S10 0.020
3D3 plan-1 H132 0.020
3D3 plan-1 H131 0.020
3D3 plan-2 N13 0.020
3D3 plan-2 C6 0.020
3D3 plan-2 H131 0.020
3D3 plan-2 H132 0.020
3D3 plan-3 C11 0.020
3D3 plan-3 C14 0.020
3D3 plan-3 O12 0.020
3D3 plan-3 N15 0.020
3D3 plan-3 H152 0.020
3D3 plan-3 H151 0.020
3D3 plan-4 N15 0.020
3D3 plan-4 C11 0.020
3D3 plan-4 H151 0.020
3D3 plan-4 H152 0.020
# ------------------------------------------------------
|
