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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
XTN XTN '2-amino-1,5-dihydropteridine-4,6-dio' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XTN
#
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
XTN O6 O O 0.000 0.000 0.000 0.000
XTN C6 C CR6 0.000 -1.187 -0.279 0.000
XTN C7 C CR16 0.000 -1.625 -1.678 -0.001
XTN H7 H H 0.000 -0.892 -2.475 -0.003
XTN N8 N NRD6 0.000 -2.900 -1.963 0.001
XTN C8A C CR66 0.000 -3.821 -0.993 0.001
XTN N1 N NR16 0.000 -5.168 -1.299 0.000
XTN HN1 H H 0.000 -5.470 -2.294 -0.001
XTN C4A C CR66 0.000 -3.447 0.344 0.000
XTN N5 N NR16 0.000 -2.122 0.698 0.000
XTN H5 H H 0.000 -1.842 1.700 0.000
XTN C4 C CR6 0.000 -4.506 1.366 0.000
XTN O4 O O 0.000 -4.226 2.553 0.000
XTN N3 N NRD6 0.000 -5.785 0.964 0.000
XTN C2 C CR6 0.000 -6.100 -0.314 0.000
XTN N2 N NH2 0.000 -7.423 -0.663 -0.001
XTN HN2A H H 0.000 -8.138 0.053 -0.003
XTN HN2 H H 0.000 -7.693 -1.638 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
XTN O6 n/a C6 START
XTN C6 O6 C7 .
XTN C7 C6 N8 .
XTN H7 C7 . .
XTN N8 C7 C8A .
XTN C8A N8 C4A .
XTN N1 C8A HN1 .
XTN HN1 N1 . .
XTN C4A C8A C4 .
XTN N5 C4A H5 .
XTN H5 N5 . .
XTN C4 C4A N3 .
XTN O4 C4 . .
XTN N3 C4 C2 .
XTN C2 N3 N2 .
XTN N2 C2 HN2 .
XTN HN2A N2 . .
XTN HN2 N2 . END
XTN N1 C2 . ADD
XTN N5 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
XTN N1 C2 single 1.337 0.020
XTN N1 C8A single 1.337 0.020
XTN HN1 N1 single 1.040 0.020
XTN N2 C2 single 1.355 0.020
XTN C2 N3 double 1.350 0.020
XTN HN2 N2 single 1.010 0.020
XTN HN2A N2 single 1.010 0.020
XTN N3 C4 single 1.350 0.020
XTN O4 C4 double 1.250 0.020
XTN C4 C4A single 1.490 0.020
XTN N5 C6 single 1.337 0.020
XTN N5 C4A single 1.337 0.020
XTN C6 O6 double 1.250 0.020
XTN C7 C6 single 1.390 0.020
XTN N8 C7 double 1.337 0.020
XTN H7 C7 single 1.083 0.020
XTN C8A N8 single 1.350 0.020
XTN C4A C8A double 1.490 0.020
XTN H5 N5 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
XTN O6 C6 C7 120.000 3.000
XTN O6 C6 N5 120.000 3.000
XTN C7 C6 N5 120.000 3.000
XTN C6 C7 H7 120.000 3.000
XTN C6 C7 N8 120.000 3.000
XTN H7 C7 N8 120.000 3.000
XTN C7 N8 C8A 120.000 3.000
XTN N8 C8A N1 120.000 3.000
XTN N8 C8A C4A 120.000 3.000
XTN N1 C8A C4A 120.000 3.000
XTN C8A N1 HN1 120.000 3.000
XTN C8A N1 C2 120.000 3.000
XTN HN1 N1 C2 120.000 3.000
XTN C8A C4A N5 120.000 3.000
XTN C8A C4A C4 120.000 3.000
XTN N5 C4A C4 120.000 3.000
XTN C4A N5 H5 120.000 3.000
XTN C4A N5 C6 120.000 3.000
XTN H5 N5 C6 120.000 3.000
XTN C4A C4 O4 120.000 3.000
XTN C4A C4 N3 120.000 3.000
XTN O4 C4 N3 120.000 3.000
XTN C4 N3 C2 120.000 3.000
XTN N3 C2 N2 120.000 3.000
XTN N3 C2 N1 120.000 3.000
XTN N2 C2 N1 120.000 3.000
XTN C2 N2 HN2A 120.000 3.000
XTN C2 N2 HN2 120.000 3.000
XTN HN2A N2 HN2 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
XTN CONST_1 O6 C6 C7 N8 180.000 0.000 0
XTN CONST_2 C6 C7 N8 C8A 0.000 0.000 0
XTN CONST_3 C7 N8 C8A C4A 0.000 0.000 0
XTN CONST_4 N8 C8A N1 C2 180.000 0.000 0
XTN CONST_5 C8A N1 C2 N3 0.000 0.000 0
XTN CONST_6 N8 C8A C4A C4 180.000 0.000 0
XTN CONST_7 C8A C4A N5 C6 0.000 0.000 0
XTN CONST_8 C4A N5 C6 O6 180.000 0.000 0
XTN CONST_9 C8A C4A C4 N3 0.000 0.000 0
XTN CONST_10 C4A C4 N3 C2 0.000 0.000 0
XTN CONST_11 C4 N3 C2 N2 180.000 0.000 0
XTN CONST_12 N3 C2 N2 HN2 -179.930 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
XTN plan-1 N1 0.020
XTN plan-1 C2 0.020
XTN plan-1 C8A 0.020
XTN plan-1 HN1 0.020
XTN plan-1 N3 0.020
XTN plan-1 C4 0.020
XTN plan-1 N2 0.020
XTN plan-1 O4 0.020
XTN plan-1 C4A 0.020
XTN plan-1 N5 0.020
XTN plan-1 C6 0.020
XTN plan-1 H5 0.020
XTN plan-1 C7 0.020
XTN plan-1 N8 0.020
XTN plan-1 O6 0.020
XTN plan-1 H7 0.020
XTN plan-1 HN2A 0.020
XTN plan-1 HN2 0.020
XTN plan-2 N2 0.020
XTN plan-2 C2 0.020
XTN plan-2 HN2 0.020
XTN plan-2 HN2A 0.020
# ------------------------------------------------------
|
