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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
290 290 '6-methyl-3,9-dihydro-2H-purin-2-one ' non-polymer 17 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_290
#
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
290 O2 O O 0.000 0.000 0.000 0.000
290 C2 C CR6 0.000 -1.210 -0.150 -0.001
290 N1 N NRD6 0.000 -1.713 -1.385 0.000
290 C6 C CR6 0.000 -3.013 -1.603 0.000
290 C61 C CH3 0.000 -3.547 -3.011 0.001
290 H61B H H 0.000 -2.864 -3.648 0.501
290 H61A H H 0.000 -4.481 -3.034 0.499
290 H61 H H 0.000 -3.672 -3.342 -0.998
290 N3 N NR16 0.000 -2.006 0.937 -0.002
290 HN3 H H 0.000 -1.589 1.890 -0.004
290 C4 C CR56 0.000 -3.363 0.782 -0.002
290 N9 N NR15 0.000 -4.423 1.633 0.001
290 HN9 H H 0.000 -4.377 2.672 0.001
290 C8 C CR15 0.000 -5.560 0.878 0.004
290 H8 H H 0.000 -6.569 1.270 0.012
290 N7 N NRD5 0.000 -5.247 -0.386 -0.003
290 C5 C CR56 0.000 -3.896 -0.511 -0.002
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
290 O2 n/a C2 START
290 C2 O2 N3 .
290 N1 C2 C6 .
290 C6 N1 C61 .
290 C61 C6 H61 .
290 H61B C61 . .
290 H61A C61 . .
290 H61 C61 . .
290 N3 C2 C4 .
290 HN3 N3 . .
290 C4 N3 N9 .
290 N9 C4 C8 .
290 HN9 N9 . .
290 C8 N9 N7 .
290 H8 C8 . .
290 N7 C8 C5 .
290 C5 N7 . END
290 C4 C5 . ADD
290 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
290 C4 C5 double 1.490 0.020
290 C4 N3 single 1.337 0.020
290 N9 C4 single 1.340 0.020
290 C5 C6 single 1.490 0.020
290 C5 N7 single 1.350 0.020
290 C6 N1 double 1.350 0.020
290 C61 C6 single 1.506 0.020
290 C8 N9 single 1.350 0.020
290 N7 C8 double 1.350 0.020
290 N1 C2 single 1.350 0.020
290 N3 C2 single 1.337 0.020
290 C2 O2 double 1.250 0.020
290 H8 C8 single 1.083 0.020
290 HN3 N3 single 1.040 0.020
290 H61 C61 single 1.059 0.020
290 H61A C61 single 1.059 0.020
290 H61B C61 single 1.059 0.020
290 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
290 O2 C2 N1 120.000 3.000
290 O2 C2 N3 120.000 3.000
290 N1 C2 N3 120.000 3.000
290 C2 N1 C6 120.000 3.000
290 N1 C6 C61 120.000 3.000
290 N1 C6 C5 120.000 3.000
290 C61 C6 C5 120.000 3.000
290 C6 C61 H61B 109.470 3.000
290 C6 C61 H61A 109.470 3.000
290 C6 C61 H61 109.470 3.000
290 H61B C61 H61A 109.470 3.000
290 H61B C61 H61 109.470 3.000
290 H61A C61 H61 109.470 3.000
290 C2 N3 HN3 120.000 3.000
290 C2 N3 C4 120.000 3.000
290 HN3 N3 C4 120.000 3.000
290 N3 C4 N9 132.000 3.000
290 N3 C4 C5 120.000 3.000
290 N9 C4 C5 108.000 3.000
290 C4 N9 HN9 126.000 3.000
290 C4 N9 C8 108.000 3.000
290 HN9 N9 C8 126.000 3.000
290 N9 C8 H8 126.000 3.000
290 N9 C8 N7 108.000 3.000
290 H8 C8 N7 126.000 3.000
290 C8 N7 C5 108.000 3.000
290 N7 C5 C4 108.000 3.000
290 N7 C5 C6 132.000 3.000
290 C4 C5 C6 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
290 CONST_1 O2 C2 N1 C6 180.000 0.000 0
290 CONST_2 C2 N1 C6 C61 180.000 0.000 0
290 var_1 N1 C6 C61 H61 -89.998 20.000 1
290 CONST_3 O2 C2 N3 C4 180.000 0.000 0
290 CONST_4 C2 N3 C4 N9 180.000 0.000 0
290 CONST_5 N3 C4 C5 N7 180.000 0.000 0
290 CONST_6 N3 C4 N9 C8 180.000 0.000 0
290 CONST_7 C4 N9 C8 N7 0.000 0.000 0
290 CONST_8 N9 C8 N7 C5 0.000 0.000 0
290 CONST_9 C8 N7 C5 C4 0.000 0.000 0
290 CONST_10 N7 C5 C6 N1 180.000 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
290 plan-1 C4 0.020
290 plan-1 C5 0.020
290 plan-1 N3 0.020
290 plan-1 N9 0.020
290 plan-1 C8 0.020
290 plan-1 N7 0.020
290 plan-1 C6 0.020
290 plan-1 N1 0.020
290 plan-1 C61 0.020
290 plan-1 C2 0.020
290 plan-1 H8 0.020
290 plan-1 HN3 0.020
290 plan-1 O2 0.020
290 plan-1 HN9 0.020
# ------------------------------------------------------
|
