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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
PD8 PD8 'PHOSPHORYLATED DIHYDROPTEROATE ' non-polymer 38 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD8
#
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
PD8 O26 O OP -0.666 0.000 0.000 0.000
PD8 P23 P P 0.000 -0.519 -1.358 0.420
PD8 O24 O OP -0.666 -0.908 -2.004 -0.891
PD8 O25 O OP -0.666 0.419 -2.173 1.283
PD8 O27 O O2 -0.500 -1.965 -0.967 1.194
PD8 C17 C C 0.000 -2.139 -0.330 2.256
PD8 O19 O O -0.500 -1.197 0.137 2.933
PD8 C16 C CR6 0.000 -3.549 -0.206 2.591
PD8 C15 C CR16 0.000 -3.934 0.477 3.744
PD8 H15 H H 0.000 -3.184 0.915 4.390
PD8 C14 C CR16 0.000 -5.286 0.596 4.065
PD8 H14 H H 0.000 -5.578 1.128 4.962
PD8 C20 C CR16 0.000 -4.516 -0.770 1.759
PD8 H20 H H 0.000 -4.217 -1.300 0.863
PD8 C21 C CR16 0.000 -5.868 -0.653 2.080
PD8 H21 H H 0.000 -6.613 -1.094 1.430
PD8 C13 C CR6 0.000 -6.276 0.033 3.240
PD8 N12 N NH1 0.000 -7.620 0.151 3.559
PD8 H12 H H 0.000 -7.867 0.653 4.401
PD8 C11 C CH2 0.000 -8.686 -0.401 2.760
PD8 H111 H H 0.000 -8.559 -1.485 2.732
PD8 H112 H H 0.000 -8.591 0.001 1.749
PD8 C10 C CR6 0.000 -10.033 -0.071 3.302
PD8 C9 C CR16 0.000 -10.687 1.075 2.902
PD8 H9 H H 0.000 -10.204 1.731 2.189
PD8 N8 N NRD6 0.000 -11.909 1.406 3.369
PD8 N22 N NRD6 0.000 -10.576 -0.930 4.185
PD8 C23 C CR66 0.000 -11.795 -0.590 4.644
PD8 C2 C CR6 0.000 -12.426 -1.497 5.608
PD8 O1 O O 0.000 -11.864 -2.520 5.976
PD8 C7 C CR66 0.000 -12.467 0.555 4.255
PD8 N6 N NRD6 0.000 -13.738 0.895 4.743
PD8 C4 C CR6 0.000 -14.302 0.090 5.602
PD8 N5 N NH2 0.000 -15.541 0.334 6.135
PD8 H5N2 H H 0.000 -15.673 0.336 7.139
PD8 H5N1 H H 0.000 -16.331 0.513 5.528
PD8 N3 N NR16 0.000 -13.677 -1.078 6.033
PD8 H3 H H 0.000 -14.182 -1.674 6.719
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
PD8 O26 n/a P23 START
PD8 P23 O26 O27 .
PD8 O24 P23 . .
PD8 O25 P23 . .
PD8 O27 P23 C17 .
PD8 C17 O27 C16 .
PD8 O19 C17 . .
PD8 C16 C17 C20 .
PD8 C15 C16 C14 .
PD8 H15 C15 . .
PD8 C14 C15 H14 .
PD8 H14 C14 . .
PD8 C20 C16 C21 .
PD8 H20 C20 . .
PD8 C21 C20 C13 .
PD8 H21 C21 . .
PD8 C13 C21 N12 .
PD8 N12 C13 C11 .
PD8 H12 N12 . .
PD8 C11 N12 C10 .
PD8 H111 C11 . .
PD8 H112 C11 . .
PD8 C10 C11 N22 .
PD8 C9 C10 N8 .
PD8 H9 C9 . .
PD8 N8 C9 . .
PD8 N22 C10 C23 .
PD8 C23 N22 C7 .
PD8 C2 C23 O1 .
PD8 O1 C2 . .
PD8 C7 C23 N6 .
PD8 N6 C7 C4 .
PD8 C4 N6 N3 .
PD8 N5 C4 H5N1 .
PD8 H5N2 N5 . .
PD8 H5N1 N5 . .
PD8 N3 C4 H3 .
PD8 H3 N3 . END
PD8 C2 N3 . ADD
PD8 C7 N8 . ADD
PD8 C13 C14 . 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
PD8 O1 C2 double 1.250 0.020
PD8 C2 N3 single 1.337 0.020
PD8 C2 C23 single 1.490 0.020
PD8 N3 C4 single 1.337 0.020
PD8 H3 N3 single 1.040 0.020
PD8 N5 C4 single 1.355 0.020
PD8 C4 N6 double 1.350 0.020
PD8 H5N1 N5 single 1.010 0.020
PD8 H5N2 N5 single 1.010 0.020
PD8 N6 C7 single 1.350 0.020
PD8 C7 N8 double 1.350 0.020
PD8 C7 C23 single 1.490 0.020
PD8 N8 C9 single 1.337 0.020
PD8 C9 C10 double 1.390 0.020
PD8 H9 C9 single 1.083 0.020
PD8 C10 C11 single 1.511 0.020
PD8 N22 C10 single 1.350 0.020
PD8 C11 N12 single 1.450 0.020
PD8 H111 C11 single 1.092 0.020
PD8 H112 C11 single 1.092 0.020
PD8 N12 C13 single 1.350 0.020
PD8 H12 N12 single 1.010 0.020
PD8 C13 C14 double 1.390 0.020
PD8 C13 C21 single 1.390 0.020
PD8 C14 C15 single 1.390 0.020
PD8 H14 C14 single 1.083 0.020
PD8 C15 C16 double 1.390 0.020
PD8 H15 C15 single 1.083 0.020
PD8 C16 C17 single 1.500 0.020
PD8 C20 C16 single 1.390 0.020
PD8 O19 C17 deloc 1.220 0.020
PD8 C17 O27 deloc 1.454 0.020
PD8 C21 C20 double 1.390 0.020
PD8 H20 C20 single 1.083 0.020
PD8 H21 C21 single 1.083 0.020
PD8 C23 N22 double 1.350 0.020
PD8 O24 P23 deloc 1.510 0.020
PD8 O25 P23 deloc 1.510 0.020
PD8 P23 O26 deloc 1.510 0.020
PD8 O27 P23 single 1.610 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
PD8 O26 P23 O24 119.900 3.000
PD8 O26 P23 O25 119.900 3.000
PD8 O26 P23 O27 108.200 3.000
PD8 O24 P23 O25 119.900 3.000
PD8 O24 P23 O27 108.200 3.000
PD8 O25 P23 O27 108.200 3.000
PD8 P23 O27 C17 120.000 3.000
PD8 O27 C17 O19 119.000 3.000
PD8 O27 C17 C16 120.000 3.000
PD8 O19 C17 C16 120.500 3.000
PD8 C17 C16 C15 120.000 3.000
PD8 C17 C16 C20 120.000 3.000
PD8 C15 C16 C20 120.000 3.000
PD8 C16 C15 H15 120.000 3.000
PD8 C16 C15 C14 120.000 3.000
PD8 H15 C15 C14 120.000 3.000
PD8 C15 C14 H14 120.000 3.000
PD8 C15 C14 C13 120.000 3.000
PD8 H14 C14 C13 120.000 3.000
PD8 C16 C20 H20 120.000 3.000
PD8 C16 C20 C21 120.000 3.000
PD8 H20 C20 C21 120.000 3.000
PD8 C20 C21 H21 120.000 3.000
PD8 C20 C21 C13 120.000 3.000
PD8 H21 C21 C13 120.000 3.000
PD8 C21 C13 N12 120.000 3.000
PD8 C21 C13 C14 120.000 3.000
PD8 N12 C13 C14 120.000 3.000
PD8 C13 N12 H12 120.000 3.000
PD8 C13 N12 C11 120.000 3.000
PD8 H12 N12 C11 118.500 3.000
PD8 N12 C11 H111 109.470 3.000
PD8 N12 C11 H112 109.470 3.000
PD8 N12 C11 C10 109.500 3.000
PD8 H111 C11 H112 107.900 3.000
PD8 H111 C11 C10 109.470 3.000
PD8 H112 C11 C10 109.470 3.000
PD8 C11 C10 C9 120.000 3.000
PD8 C11 C10 N22 120.000 3.000
PD8 C9 C10 N22 120.000 3.000
PD8 C10 C9 H9 120.000 3.000
PD8 C10 C9 N8 120.000 3.000
PD8 H9 C9 N8 120.000 3.000
PD8 C9 N8 C7 120.000 3.000
PD8 C10 N22 C23 120.000 3.000
PD8 N22 C23 C2 120.000 3.000
PD8 N22 C23 C7 120.000 3.000
PD8 C2 C23 C7 120.000 3.000
PD8 C23 C2 O1 120.000 3.000
PD8 C23 C2 N3 120.000 3.000
PD8 O1 C2 N3 120.000 3.000
PD8 C23 C7 N6 120.000 3.000
PD8 C23 C7 N8 120.000 3.000
PD8 N6 C7 N8 120.000 3.000
PD8 C7 N6 C4 120.000 3.000
PD8 N6 C4 N5 120.000 3.000
PD8 N6 C4 N3 120.000 3.000
PD8 N5 C4 N3 120.000 3.000
PD8 C4 N5 H5N2 120.000 3.000
PD8 C4 N5 H5N1 120.000 3.000
PD8 H5N2 N5 H5N1 120.000 3.000
PD8 C4 N3 H3 120.000 3.000
PD8 C4 N3 C2 120.000 3.000
PD8 H3 N3 C2 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
PD8 var_1 O26 P23 O27 C17 -66.141 20.000 1
PD8 var_2 P23 O27 C17 C16 -179.953 20.000 1
PD8 var_3 O27 C17 C16 C20 0.102 20.000 1
PD8 CONST_1 C17 C16 C15 C14 180.000 0.000 0
PD8 CONST_2 C16 C15 C14 C13 0.000 0.000 0
PD8 CONST_3 C17 C16 C20 C21 180.000 0.000 0
PD8 CONST_4 C16 C20 C21 C13 0.000 0.000 0
PD8 CONST_5 C20 C21 C13 N12 180.000 0.000 0
PD8 CONST_6 C21 C13 C14 C15 0.000 0.000 0
PD8 var_4 C21 C13 N12 C11 0.078 20.000 1
PD8 var_5 C13 N12 C11 C10 -177.331 20.000 3
PD8 var_6 N12 C11 C10 N22 -90.194 20.000 2
PD8 CONST_7 C11 C10 C9 N8 180.000 0.000 0
PD8 CONST_8 C10 C9 N8 C7 0.000 0.000 0
PD8 CONST_9 C11 C10 N22 C23 180.000 0.000 0
PD8 CONST_10 C10 N22 C23 C7 0.000 0.000 0
PD8 CONST_11 N22 C23 C2 O1 0.000 0.000 0
PD8 CONST_12 C23 C2 N3 C4 0.000 0.000 0
PD8 CONST_13 N22 C23 C7 N6 180.000 0.000 0
PD8 CONST_14 C23 C7 N8 C9 0.000 0.000 0
PD8 CONST_15 C23 C7 N6 C4 0.000 0.000 0
PD8 CONST_16 C7 N6 C4 N3 0.000 0.000 0
PD8 CONST_17 N6 C4 N5 H5N1 53.197 0.000 0
PD8 CONST_18 N6 C4 N3 C2 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
PD8 plan-1 C2 0.020
PD8 plan-1 O1 0.020
PD8 plan-1 N3 0.020
PD8 plan-1 C23 0.020
PD8 plan-1 C4 0.020
PD8 plan-1 N6 0.020
PD8 plan-1 H3 0.020
PD8 plan-1 N5 0.020
PD8 plan-1 C7 0.020
PD8 plan-1 N8 0.020
PD8 plan-1 C9 0.020
PD8 plan-1 C10 0.020
PD8 plan-1 N22 0.020
PD8 plan-1 H9 0.020
PD8 plan-1 C11 0.020
PD8 plan-1 H5N2 0.020
PD8 plan-1 H5N1 0.020
PD8 plan-2 N5 0.020
PD8 plan-2 C4 0.020
PD8 plan-2 H5N1 0.020
PD8 plan-2 H5N2 0.020
PD8 plan-3 N12 0.020
PD8 plan-3 C11 0.020
PD8 plan-3 C13 0.020
PD8 plan-3 H12 0.020
PD8 plan-4 C13 0.020
PD8 plan-4 N12 0.020
PD8 plan-4 C14 0.020
PD8 plan-4 C21 0.020
PD8 plan-4 C15 0.020
PD8 plan-4 C16 0.020
PD8 plan-4 C20 0.020
PD8 plan-4 H14 0.020
PD8 plan-4 H15 0.020
PD8 plan-4 C17 0.020
PD8 plan-4 H20 0.020
PD8 plan-4 H21 0.020
PD8 plan-4 H12 0.020
PD8 plan-5 C17 0.020
PD8 plan-5 C16 0.020
PD8 plan-5 O19 0.020
PD8 plan-5 O27 0.020
# ------------------------------------------------------
|
