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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
302 302 '"4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TET' non-polymer 38 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_302
#
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
302 O8 O O 0.000 0.000 0.000 0.000
302 C3 C CR6 0.000 -0.184 1.020 0.665
302 N4 N NR16 0.000 0.867 1.803 1.153
302 HN4 H H 0.000 1.833 1.487 0.931
302 C5 C CR6 0.000 0.743 2.962 1.907
302 O7 O O 0.000 1.691 3.624 2.320
302 C6 C CR16 0.000 -0.652 3.373 2.199
302 H6 H H 0.000 -0.854 4.264 2.781
302 C1 C CR6 0.000 -1.654 2.623 1.731
302 N2 N NR16 0.000 -1.448 1.489 0.992
302 HN2 H H 0.000 -2.276 0.956 0.661
302 C9 C C1 0.000 -3.031 3.026 2.018
302 H9 H H 0.000 -3.196 3.917 2.600
302 N10 N N 0.000 -4.056 2.358 1.603
302 O11 O O2 0.000 -5.220 3.003 2.043
302 C12 C CH2 0.000 -6.338 2.260 1.581
302 H121 H H 0.000 -6.298 1.247 1.985
302 H122 H H 0.000 -6.325 2.216 0.490
302 C13 C CH2 0.000 -7.611 2.941 2.045
302 H131 H H 0.000 -8.479 2.386 1.683
302 H132 H H 0.000 -7.646 3.961 1.656
302 O16 O O2 0.000 -7.627 2.974 3.468
302 N19 N N 0.000 -8.810 3.606 3.872
302 C20 C C1 0.000 -8.834 3.641 5.163
302 H20 H H 0.000 -8.018 3.219 5.725
302 C24 C CR6 0.000 -9.955 4.246 5.863
302 C26 C CR16 0.000 -9.973 4.278 7.258
302 H26 H H 0.000 -9.150 3.852 7.820
302 C27 C CR16 0.000 -11.049 4.857 7.930
302 H27 H H 0.000 -11.062 4.881 9.013
302 C30 C CR16 0.000 -11.016 4.795 5.141
302 H30 H H 0.000 -11.004 4.771 4.058
302 C29 C CR16 0.000 -12.092 5.375 5.813
302 H29 H H 0.000 -12.915 5.800 5.252
302 C28 C CR6 0.000 -12.109 5.407 7.207
302 C35 C C 0.000 -13.230 6.012 7.908
302 O37 O OC -0.500 -13.100 5.964 9.151
302 O36 O OC -0.500 -14.228 6.533 7.363
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
302 O8 n/a C3 START
302 C3 O8 N4 .
302 N4 C3 C5 .
302 HN4 N4 . .
302 C5 N4 C6 .
302 O7 C5 . .
302 C6 C5 C1 .
302 H6 C6 . .
302 C1 C6 C9 .
302 N2 C1 HN2 .
302 HN2 N2 . .
302 C9 C1 N10 .
302 H9 C9 . .
302 N10 C9 O11 .
302 O11 N10 C12 .
302 C12 O11 C13 .
302 H121 C12 . .
302 H122 C12 . .
302 C13 C12 O16 .
302 H131 C13 . .
302 H132 C13 . .
302 O16 C13 N19 .
302 N19 O16 C20 .
302 C20 N19 C24 .
302 H20 C20 . .
302 C24 C20 C30 .
302 C26 C24 C27 .
302 H26 C26 . .
302 C27 C26 H27 .
302 H27 C27 . .
302 C30 C24 C29 .
302 H30 C30 . .
302 C29 C30 C28 .
302 H29 C29 . .
302 C28 C29 C35 .
302 C35 C28 O36 .
302 O37 C35 . .
302 O36 C35 . END
302 C3 N2 . ADD
302 C28 C27 . 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
302 C1 C6 double 1.390 0.020
302 N2 C1 single 1.337 0.020
302 C9 C1 single 1.480 0.020
302 N4 C3 single 1.337 0.020
302 C3 O8 double 1.250 0.020
302 C3 N2 single 1.337 0.020
302 O7 C5 double 1.250 0.020
302 C5 N4 single 1.337 0.020
302 C6 C5 single 1.390 0.020
302 H6 C6 single 1.083 0.020
302 HN2 N2 single 1.040 0.020
302 HN4 N4 single 1.040 0.020
302 O37 C35 deloc 1.250 0.020
302 O36 C35 deloc 1.250 0.020
302 C35 C28 single 1.500 0.020
302 C28 C27 single 1.390 0.020
302 C28 C29 double 1.390 0.020
302 C27 C26 double 1.390 0.020
302 H27 C27 single 1.083 0.020
302 C26 C24 single 1.390 0.020
302 H26 C26 single 1.083 0.020
302 C29 C30 single 1.390 0.020
302 H29 C29 single 1.083 0.020
302 C30 C24 double 1.390 0.020
302 H30 C30 single 1.083 0.020
302 C24 C20 single 1.480 0.020
302 C20 N19 double 1.260 0.020
302 H20 C20 single 1.077 0.020
302 N19 O16 single 1.255 0.020
302 O16 C13 single 1.426 0.020
302 C13 C12 single 1.524 0.020
302 H131 C13 single 1.092 0.020
302 H132 C13 single 1.092 0.020
302 C12 O11 single 1.426 0.020
302 H121 C12 single 1.092 0.020
302 H122 C12 single 1.092 0.020
302 O11 N10 single 1.255 0.020
302 N10 C9 double 1.260 0.020
302 H9 C9 single 1.077 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
302 O8 C3 N4 120.000 3.000
302 O8 C3 N2 120.000 3.000
302 N4 C3 N2 120.000 3.000
302 C3 N4 HN4 120.000 3.000
302 C3 N4 C5 120.000 3.000
302 HN4 N4 C5 120.000 3.000
302 N4 C5 O7 120.000 3.000
302 N4 C5 C6 120.000 3.000
302 O7 C5 C6 120.000 3.000
302 C5 C6 H6 120.000 3.000
302 C5 C6 C1 120.000 3.000
302 H6 C6 C1 120.000 3.000
302 C6 C1 N2 120.000 3.000
302 C6 C1 C9 120.000 3.000
302 N2 C1 C9 120.000 3.000
302 C1 N2 HN2 120.000 3.000
302 C1 N2 C3 120.000 3.000
302 HN2 N2 C3 120.000 3.000
302 C1 C9 H9 120.000 3.000
302 C1 C9 N10 120.000 3.000
302 H9 C9 N10 120.000 3.000
302 C9 N10 O11 120.000 3.000
302 N10 O11 C12 120.000 3.000
302 O11 C12 H121 109.470 3.000
302 O11 C12 H122 109.470 3.000
302 O11 C12 C13 109.470 3.000
302 H121 C12 H122 107.900 3.000
302 H121 C12 C13 109.470 3.000
302 H122 C12 C13 109.470 3.000
302 C12 C13 H131 109.470 3.000
302 C12 C13 H132 109.470 3.000
302 C12 C13 O16 109.470 3.000
302 H131 C13 H132 107.900 3.000
302 H131 C13 O16 109.470 3.000
302 H132 C13 O16 109.470 3.000
302 C13 O16 N19 120.000 3.000
302 O16 N19 C20 120.000 3.000
302 N19 C20 H20 120.000 3.000
302 N19 C20 C24 120.000 3.000
302 H20 C20 C24 120.000 3.000
302 C20 C24 C26 120.000 3.000
302 C20 C24 C30 120.000 3.000
302 C26 C24 C30 120.000 3.000
302 C24 C26 H26 120.000 3.000
302 C24 C26 C27 120.000 3.000
302 H26 C26 C27 120.000 3.000
302 C26 C27 H27 120.000 3.000
302 C26 C27 C28 120.000 3.000
302 H27 C27 C28 120.000 3.000
302 C24 C30 H30 120.000 3.000
302 C24 C30 C29 120.000 3.000
302 H30 C30 C29 120.000 3.000
302 C30 C29 H29 120.000 3.000
302 C30 C29 C28 120.000 3.000
302 H29 C29 C28 120.000 3.000
302 C29 C28 C35 120.000 3.000
302 C29 C28 C27 120.000 3.000
302 C35 C28 C27 120.000 3.000
302 C28 C35 O37 120.000 3.000
302 C28 C35 O36 120.000 3.000
302 O37 C35 O36 123.000 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
302 CONST_1 O8 C3 N2 C1 180.000 0.000 0
302 CONST_2 O8 C3 N4 C5 180.000 0.000 0
302 CONST_3 C3 N4 C5 C6 0.000 0.000 0
302 CONST_4 N4 C5 C6 C1 0.000 0.000 0
302 CONST_5 C5 C6 C1 C9 180.000 0.000 0
302 CONST_6 C6 C1 N2 C3 0.000 0.000 0
302 var_1 C6 C1 C9 N10 179.977 20.000 1
302 CONST_7 C1 C9 N10 O11 -179.968 0.000 0
302 var_2 C9 N10 O11 C12 -179.971 20.000 1
302 var_3 N10 O11 C12 C13 -179.963 20.000 1
302 var_4 O11 C12 C13 O16 -60.899 20.000 3
302 var_5 C12 C13 O16 N19 -179.995 20.000 1
302 var_6 C13 O16 N19 C20 179.992 20.000 1
302 CONST_8 O16 N19 C20 C24 -179.995 0.000 0
302 var_7 N19 C20 C24 C30 -0.036 20.000 1
302 CONST_9 C20 C24 C26 C27 180.000 0.000 0
302 CONST_10 C24 C26 C27 C28 0.000 0.000 0
302 CONST_11 C20 C24 C30 C29 180.000 0.000 0
302 CONST_12 C24 C30 C29 C28 0.000 0.000 0
302 CONST_13 C30 C29 C28 C35 180.000 0.000 0
302 CONST_14 C29 C28 C27 C26 0.000 0.000 0
302 var_8 C29 C28 C35 O36 -0.023 20.000 1
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
302 plan-1 C1 0.020
302 plan-1 C6 0.020
302 plan-1 N2 0.020
302 plan-1 C9 0.020
302 plan-1 C3 0.020
302 plan-1 C5 0.020
302 plan-1 N4 0.020
302 plan-1 O8 0.020
302 plan-1 O7 0.020
302 plan-1 H6 0.020
302 plan-1 HN2 0.020
302 plan-1 HN4 0.020
302 plan-1 H9 0.020
302 plan-2 C35 0.020
302 plan-2 O37 0.020
302 plan-2 O36 0.020
302 plan-2 C28 0.020
302 plan-3 C28 0.020
302 plan-3 C35 0.020
302 plan-3 C27 0.020
302 plan-3 C29 0.020
302 plan-3 C26 0.020
302 plan-3 C30 0.020
302 plan-3 C24 0.020
302 plan-3 H27 0.020
302 plan-3 H26 0.020
302 plan-3 H29 0.020
302 plan-3 H30 0.020
302 plan-3 C20 0.020
302 plan-3 H20 0.020
302 plan-4 C20 0.020
302 plan-4 C24 0.020
302 plan-4 N19 0.020
302 plan-4 H20 0.020
302 plan-4 O16 0.020
302 plan-5 N10 0.020
302 plan-5 O11 0.020
302 plan-5 C9 0.020
302 plan-5 C1 0.020
302 plan-5 H9 0.020
# ------------------------------------------------------
|
