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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
209 209 '8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURI' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_209
#
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
209 O20 O O 0.000 0.000 0.000 0.000
209 C2 C CR6 0.000 -1.206 -0.003 0.172
209 C3 C CR56 0.000 -2.122 -0.005 -0.966
209 N7 N NRD5 0.000 -1.957 -0.005 -2.315
209 C8 C CR5 0.000 -3.133 -0.002 -2.888
209 N10 N NH2 0.000 -3.357 -0.001 -4.254
209 H102 H H 0.000 -4.304 0.003 -4.622
209 H101 H H 0.000 -2.578 -0.003 -4.905
209 N9 N NR15 0.000 -4.107 0.001 -1.927
209 HN9 H H 0.000 -5.134 0.003 -2.092
209 C4 C CR56 0.000 -3.486 0.000 -0.713
209 N5 N NR6 0.000 -3.927 0.000 0.590
209 C11 C CH3 0.000 -5.366 0.006 0.868
209 H113 H H 0.000 -5.804 0.872 0.446
209 H112 H H 0.000 -5.810 -0.857 0.445
209 H111 H H 0.000 -5.523 0.006 1.916
209 C6 C CR6 0.000 -3.053 -0.001 1.613
209 O19 O O 0.000 -3.481 0.000 2.750
209 N1 N NR6 0.000 -1.725 -0.005 1.419
209 C15 C CH3 0.000 -0.826 -0.009 2.575
209 H153 H H 0.000 0.179 -0.013 2.242
209 H152 H H 0.000 -1.001 0.857 3.160
209 H151 H H 0.000 -1.007 -0.873 3.161
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
209 O20 n/a C2 START
209 C2 O20 C3 .
209 C3 C2 N7 .
209 N7 C3 C8 .
209 C8 N7 N9 .
209 N10 C8 H101 .
209 H102 N10 . .
209 H101 N10 . .
209 N9 C8 C4 .
209 HN9 N9 . .
209 C4 N9 N5 .
209 N5 C4 C6 .
209 C11 N5 H111 .
209 H113 C11 . .
209 H112 C11 . .
209 H111 C11 . .
209 C6 N5 N1 .
209 O19 C6 . .
209 N1 C6 C15 .
209 C15 N1 H151 .
209 H153 C15 . .
209 H152 C15 . .
209 H151 C15 . END
209 N1 C2 . ADD
209 C3 C4 . 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
209 N1 C2 single 1.410 0.020
209 N1 C6 single 1.410 0.020
209 C15 N1 single 1.465 0.020
209 C3 C2 single 1.490 0.020
209 C2 O20 double 1.250 0.020
209 C3 C4 double 1.490 0.020
209 N7 C3 single 1.350 0.020
209 N5 C4 single 1.337 0.020
209 C4 N9 single 1.340 0.020
209 C6 N5 single 1.410 0.020
209 C11 N5 single 1.465 0.020
209 O19 C6 double 1.250 0.020
209 C8 N7 double 1.350 0.020
209 N9 C8 single 1.340 0.020
209 N10 C8 single 1.355 0.020
209 HN9 N9 single 1.040 0.020
209 H101 N10 single 1.010 0.020
209 H102 N10 single 1.010 0.020
209 H111 C11 single 1.059 0.020
209 H112 C11 single 1.059 0.020
209 H113 C11 single 1.059 0.020
209 H151 C15 single 1.059 0.020
209 H152 C15 single 1.059 0.020
209 H153 C15 single 1.059 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
209 O20 C2 C3 120.000 3.000
209 O20 C2 N1 120.000 3.000
209 C3 C2 N1 120.000 3.000
209 C2 C3 N7 132.000 3.000
209 C2 C3 C4 120.000 3.000
209 N7 C3 C4 108.000 3.000
209 C3 N7 C8 108.000 3.000
209 N7 C8 N10 108.000 3.000
209 N7 C8 N9 108.000 3.000
209 N10 C8 N9 108.000 3.000
209 C8 N10 H102 120.000 3.000
209 C8 N10 H101 120.000 3.000
209 H102 N10 H101 120.000 3.000
209 C8 N9 HN9 126.000 3.000
209 C8 N9 C4 108.000 3.000
209 HN9 N9 C4 126.000 3.000
209 N9 C4 N5 132.000 3.000
209 N9 C4 C3 108.000 3.000
209 N5 C4 C3 120.000 3.000
209 C4 N5 C11 120.000 3.000
209 C4 N5 C6 120.000 3.000
209 C11 N5 C6 120.000 3.000
209 N5 C11 H113 109.470 3.000
209 N5 C11 H112 109.470 3.000
209 N5 C11 H111 109.470 3.000
209 H113 C11 H112 109.470 3.000
209 H113 C11 H111 109.470 3.000
209 H112 C11 H111 109.470 3.000
209 N5 C6 O19 120.000 3.000
209 N5 C6 N1 120.000 3.000
209 O19 C6 N1 120.000 3.000
209 C6 N1 C15 120.000 3.000
209 C6 N1 C2 120.000 3.000
209 C15 N1 C2 120.000 3.000
209 N1 C15 H153 109.470 3.000
209 N1 C15 H152 109.470 3.000
209 N1 C15 H151 109.470 3.000
209 H153 C15 H152 109.470 3.000
209 H153 C15 H151 109.470 3.000
209 H152 C15 H151 109.470 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
209 CONST_1 O20 C2 C3 N7 0.000 0.000 0
209 CONST_2 C2 C3 C4 N9 180.000 0.000 0
209 CONST_3 C2 C3 N7 C8 180.000 0.000 0
209 CONST_4 C3 N7 C8 N9 0.000 0.000 0
209 CONST_5 N7 C8 N10 H101 0.068 0.000 0
209 CONST_6 N7 C8 N9 C4 0.000 0.000 0
209 CONST_7 C8 N9 C4 N5 180.000 0.000 0
209 CONST_8 N9 C4 N5 C6 180.000 0.000 0
209 var_1 C4 N5 C11 H111 -179.975 20.000 1
209 CONST_9 C4 N5 C6 N1 0.000 0.000 0
209 CONST_10 N5 C6 N1 C15 180.000 0.000 0
209 CONST_11 C6 N1 C2 O20 180.000 0.000 0
209 var_2 C6 N1 C15 H151 59.941 20.000 1
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
209 plan-1 N1 0.020
209 plan-1 C2 0.020
209 plan-1 C6 0.020
209 plan-1 C15 0.020
209 plan-1 N5 0.020
209 plan-1 C3 0.020
209 plan-1 O20 0.020
209 plan-1 C4 0.020
209 plan-1 N7 0.020
209 plan-1 C8 0.020
209 plan-1 N9 0.020
209 plan-1 C11 0.020
209 plan-1 O19 0.020
209 plan-1 N10 0.020
209 plan-1 HN9 0.020
209 plan-1 H102 0.020
209 plan-1 H101 0.020
209 plan-2 N10 0.020
209 plan-2 C8 0.020
209 plan-2 H101 0.020
209 plan-2 H102 0.020
# ------------------------------------------------------
|
