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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
DDP DDP '2,4-DIAMINO-4,6-DIHYDROXYPYRIMIDINE ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DDP
#
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
DDP O9 O OH1 0.000 0.000 0.000 0.000
DDP H91 H H 0.000 0.312 0.914 -0.035
DDP C4 C CR6 0.000 -1.346 -0.011 0.168
DDP N3 N NRD6 0.000 -2.156 -0.013 -0.885
DDP C2 C CR6 0.000 -3.471 -0.023 -0.730
DDP N2 N NH2 0.000 -4.282 -0.024 -1.855
DDP H22 H H 0.000 -3.876 -0.017 -2.786
DDP H21 H H 0.000 -5.294 -0.033 -1.762
DDP N1 N NRD6 0.000 -4.032 -0.027 0.469
DDP C6 C CR6 0.000 -3.288 -0.033 1.569
DDP O6 O OH1 0.000 -3.871 -0.043 2.794
DDP H61 H H 0.000 -4.015 0.867 3.088
DDP C5 C CR6 0.000 -1.899 -0.021 1.448
DDP N7 N NH2 0.000 -1.075 -0.020 2.589
DDP H72 H H 0.000 -0.059 -0.012 2.502
DDP H71 H H 0.000 -1.477 -0.028 3.526
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
DDP O9 n/a C4 START
DDP H91 O9 . .
DDP C4 O9 N3 .
DDP N3 C4 C2 .
DDP C2 N3 N1 .
DDP N2 C2 H21 .
DDP H22 N2 . .
DDP H21 N2 . .
DDP N1 C2 C6 .
DDP C6 N1 C5 .
DDP O6 C6 H61 .
DDP H61 O6 . .
DDP C5 C6 N7 .
DDP N7 C5 H71 .
DDP H72 N7 . .
DDP H71 N7 . END
DDP C5 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
DDP N7 C5 single 1.355 0.020
DDP C5 C4 double 1.487 0.020
DDP C5 C6 single 1.487 0.020
DDP H71 N7 single 1.010 0.020
DDP H72 N7 single 1.010 0.020
DDP N3 C4 single 1.350 0.020
DDP C4 O9 single 1.362 0.020
DDP C2 N3 double 1.350 0.020
DDP N2 C2 single 1.355 0.020
DDP N1 C2 single 1.350 0.020
DDP H21 N2 single 1.010 0.020
DDP H22 N2 single 1.010 0.020
DDP C6 N1 double 1.350 0.020
DDP O6 C6 single 1.362 0.020
DDP H61 O6 single 0.967 0.020
DDP H91 O9 single 0.967 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
DDP H91 O9 C4 109.470 3.000
DDP O9 C4 N3 120.000 3.000
DDP O9 C4 C5 120.000 3.000
DDP N3 C4 C5 120.000 3.000
DDP C4 N3 C2 120.000 3.000
DDP N3 C2 N2 120.000 3.000
DDP N3 C2 N1 120.000 3.000
DDP N2 C2 N1 120.000 3.000
DDP C2 N2 H22 120.000 3.000
DDP C2 N2 H21 120.000 3.000
DDP H22 N2 H21 120.000 3.000
DDP C2 N1 C6 120.000 3.000
DDP N1 C6 O6 120.000 3.000
DDP N1 C6 C5 120.000 3.000
DDP O6 C6 C5 120.000 3.000
DDP C6 O6 H61 109.470 3.000
DDP C6 C5 N7 120.000 3.000
DDP C6 C5 C4 120.000 3.000
DDP N7 C5 C4 120.000 3.000
DDP C5 N7 H72 120.000 3.000
DDP C5 N7 H71 120.000 3.000
DDP H72 N7 H71 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
DDP var_1 H91 O9 C4 N3 90.067 20.000 1
DDP CONST_1 O9 C4 N3 C2 180.000 0.000 0
DDP CONST_2 C4 N3 C2 N1 0.000 0.000 0
DDP CONST_3 N3 C2 N2 H21 179.932 0.000 0
DDP CONST_4 N3 C2 N1 C6 0.000 0.000 0
DDP CONST_5 C2 N1 C6 C5 0.000 0.000 0
DDP var_2 N1 C6 O6 H61 -89.762 20.000 1
DDP CONST_6 N1 C6 C5 N7 180.000 0.000 0
DDP CONST_7 C6 C5 C4 O9 180.000 0.000 0
DDP CONST_8 C6 C5 N7 H71 -0.034 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
DDP plan-1 C5 0.020
DDP plan-1 N7 0.020
DDP plan-1 C4 0.020
DDP plan-1 C6 0.020
DDP plan-1 N3 0.020
DDP plan-1 C2 0.020
DDP plan-1 N1 0.020
DDP plan-1 O9 0.020
DDP plan-1 N2 0.020
DDP plan-1 O6 0.020
DDP plan-1 H72 0.020
DDP plan-1 H71 0.020
DDP plan-1 H22 0.020
DDP plan-1 H21 0.020
DDP plan-2 N7 0.020
DDP plan-2 C5 0.020
DDP plan-2 H71 0.020
DDP plan-2 H72 0.020
DDP plan-3 N2 0.020
DDP plan-3 C2 0.020
DDP plan-3 H21 0.020
DDP plan-3 H22 0.020
# ------------------------------------------------------
|
