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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
204 204 '2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOX' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_204
#
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
204 O5 O O -0.500 0.000 0.000 0.000
204 C4 C C 0.000 -0.760 -0.002 -0.994
204 O3 O O2 -0.500 -0.278 -0.016 -2.148
204 C2 C CH2 0.000 1.199 -0.034 -2.424
204 H21 H H 0.000 1.617 -0.925 -1.951
204 H22 H H 0.000 1.635 0.857 -1.966
204 C1 C CH3 0.000 1.520 -0.049 -3.920
204 H13A H H 0.000 1.098 -0.914 -4.366
204 H12 H H 0.000 1.114 0.815 -4.381
204 H11 H H 0.000 2.571 -0.060 -4.060
204 C6 C CR6 0.000 -2.217 0.013 -0.805
204 C12 C CR6 0.000 -2.781 0.024 0.487
204 O13 O OH1 0.000 -1.988 0.027 1.583
204 H13 H H 0.000 -1.811 -0.883 1.853
204 N11 N NRD6 0.000 -4.101 0.042 0.610
204 C9 C CR6 0.000 -4.881 0.039 -0.460
204 N10 N NH2 0.000 -6.250 0.053 -0.289
204 H102 H H 0.000 -6.651 0.066 0.643
204 H101 H H 0.000 -6.869 0.050 -1.093
204 N8 N NRD6 0.000 -4.387 0.024 -1.692
204 C7 C CR16 0.000 -3.085 0.011 -1.904
204 H7 H H 0.000 -2.693 0.000 -2.914
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
204 O5 n/a C4 START
204 C4 O5 C6 .
204 O3 C4 C2 .
204 C2 O3 C1 .
204 H21 C2 . .
204 H22 C2 . .
204 C1 C2 H11 .
204 H13A C1 . .
204 H12 C1 . .
204 H11 C1 . .
204 C6 C4 C12 .
204 C12 C6 N11 .
204 O13 C12 H13 .
204 H13 O13 . .
204 N11 C12 C9 .
204 C9 N11 N8 .
204 N10 C9 H101 .
204 H102 N10 . .
204 H101 N10 . .
204 N8 C9 C7 .
204 C7 N8 H7 .
204 H7 C7 . END
204 C6 C7 . 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
204 C1 C2 single 1.513 0.020
204 H11 C1 single 1.059 0.020
204 H12 C1 single 1.059 0.020
204 H13A C1 single 1.059 0.020
204 C2 O3 single 1.426 0.020
204 H21 C2 single 1.092 0.020
204 H22 C2 single 1.092 0.020
204 O3 C4 deloc 1.454 0.020
204 C4 O5 deloc 1.220 0.020
204 C6 C4 single 1.500 0.020
204 C6 C7 single 1.390 0.020
204 C12 C6 double 1.487 0.020
204 C7 N8 double 1.337 0.020
204 H7 C7 single 1.083 0.020
204 N8 C9 single 1.350 0.020
204 N10 C9 single 1.355 0.020
204 C9 N11 double 1.350 0.020
204 H101 N10 single 1.010 0.020
204 H102 N10 single 1.010 0.020
204 N11 C12 single 1.350 0.020
204 O13 C12 single 1.362 0.020
204 H13 O13 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
204 O5 C4 O3 119.000 3.000
204 O5 C4 C6 120.500 3.000
204 O3 C4 C6 120.000 3.000
204 C4 O3 C2 120.000 3.000
204 O3 C2 H21 109.470 3.000
204 O3 C2 H22 109.470 3.000
204 O3 C2 C1 109.470 3.000
204 H21 C2 H22 107.900 3.000
204 H21 C2 C1 109.470 3.000
204 H22 C2 C1 109.470 3.000
204 C2 C1 H13A 109.470 3.000
204 C2 C1 H12 109.470 3.000
204 C2 C1 H11 109.470 3.000
204 H13A C1 H12 109.470 3.000
204 H13A C1 H11 109.470 3.000
204 H12 C1 H11 109.470 3.000
204 C4 C6 C12 120.000 3.000
204 C4 C6 C7 120.000 3.000
204 C12 C6 C7 120.000 3.000
204 C6 C12 O13 120.000 3.000
204 C6 C12 N11 120.000 3.000
204 O13 C12 N11 120.000 3.000
204 C12 O13 H13 109.470 3.000
204 C12 N11 C9 120.000 3.000
204 N11 C9 N10 120.000 3.000
204 N11 C9 N8 120.000 3.000
204 N10 C9 N8 120.000 3.000
204 C9 N10 H102 120.000 3.000
204 C9 N10 H101 120.000 3.000
204 H102 N10 H101 120.000 3.000
204 C9 N8 C7 120.000 3.000
204 N8 C7 H7 120.000 3.000
204 N8 C7 C6 120.000 3.000
204 H7 C7 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
204 var_1 O5 C4 O3 C2 0.106 20.000 1
204 var_2 C4 O3 C2 C1 179.977 20.000 1
204 var_3 O3 C2 C1 H11 179.934 20.000 3
204 var_4 O5 C4 C6 C12 -0.316 20.000 1
204 CONST_1 C4 C6 C7 N8 180.000 0.000 0
204 CONST_2 C4 C6 C12 N11 180.000 0.000 0
204 var_5 C6 C12 O13 H13 -90.527 20.000 1
204 CONST_3 C6 C12 N11 C9 0.000 0.000 0
204 CONST_4 C12 N11 C9 N8 0.000 0.000 0
204 CONST_5 N11 C9 N10 H101 -179.962 0.000 0
204 CONST_6 N11 C9 N8 C7 0.000 0.000 0
204 CONST_7 C9 N8 C7 C6 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
204 plan-1 C4 0.020
204 plan-1 O3 0.020
204 plan-1 O5 0.020
204 plan-1 C6 0.020
204 plan-2 C6 0.020
204 plan-2 C4 0.020
204 plan-2 C7 0.020
204 plan-2 C12 0.020
204 plan-2 N8 0.020
204 plan-2 C9 0.020
204 plan-2 N11 0.020
204 plan-2 H7 0.020
204 plan-2 N10 0.020
204 plan-2 O13 0.020
204 plan-2 H102 0.020
204 plan-2 H101 0.020
204 plan-3 N10 0.020
204 plan-3 C9 0.020
204 plan-3 H101 0.020
204 plan-3 H102 0.020
# ------------------------------------------------------
|
