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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
3FI 3FI '"3-{(E)-[(3-{[(2,6-dioxo-1,2,3,6-tet' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FI
#
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
3FI O34 O O 0.000 0.000 0.000 0.000
3FI C12 C CR6 0.000 -0.613 -0.874 0.581
3FI N11 N NR16 0.000 -1.852 -1.202 0.169
3FI HN11 H H 0.000 -2.274 -0.705 -0.641
3FI N13 N NR16 0.000 -0.044 -1.502 1.627
3FI HN13 H H 0.000 0.916 -1.239 1.929
3FI C14 C CR6 0.000 -0.713 -2.470 2.286
3FI O33 O O 0.000 -0.199 -3.035 3.235
3FI C15 C CR16 0.000 -2.016 -2.824 1.863
3FI H15 H H 0.000 -2.569 -3.600 2.379
3FI C16 C CR6 0.000 -2.562 -2.182 0.807
3FI C30 C CH2 0.000 -3.948 -2.540 0.338
3FI H30 H H 0.000 -4.315 -3.397 0.908
3FI H30A H H 0.000 -3.918 -2.796 -0.723
3FI N31 N NH1 0.000 -4.846 -1.394 0.543
3FI HN31 H H 0.000 -4.562 -0.509 0.938
3FI C8 C CH2 0.000 -6.209 -1.707 0.096
3FI H8 H H 0.000 -6.592 -2.558 0.663
3FI H8A H H 0.000 -6.195 -1.956 -0.967
3FI C23 C CH2 0.000 -7.112 -0.493 0.324
3FI H23 H H 0.000 -6.728 0.358 -0.243
3FI H23A H H 0.000 -7.124 -0.244 1.387
3FI C22 C CH2 0.000 -8.532 -0.819 -0.142
3FI H22 H H 0.000 -8.914 -1.670 0.426
3FI H22A H H 0.000 -8.518 -1.068 -1.205
3FI O1 O O2 0.000 -9.376 0.316 0.072
3FI N18 N N 0.000 -10.719 0.117 -0.328
3FI C9 C C1 0.000 -11.583 1.070 -0.186
3FI H9 H H 0.000 -11.280 2.013 0.236
3FI C3 C CR6 0.000 -12.985 0.863 -0.604
3FI C2 C CR16 0.000 -13.379 -0.360 -1.151
3FI H2 H H 0.000 -12.656 -1.157 -1.269
3FI C4 C CR16 0.000 -13.916 1.888 -0.452
3FI H4 H H 0.000 -13.615 2.838 -0.028
3FI C5 C CR6 0.000 -15.237 1.684 -0.848
3FI C38 C C 0.000 -16.232 2.765 -0.691
3FI O39 O OC -0.500 -15.890 3.865 -0.203
3FI O40 O OC -0.500 -17.417 2.580 -1.047
3FI C6 C CR16 0.000 -15.617 0.455 -1.394
3FI H6 H H 0.000 -16.643 0.295 -1.702
3FI C1 C CR16 0.000 -14.689 -0.555 -1.541
3FI H1 H H 0.000 -14.990 -1.505 -1.965
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
3FI O34 n/a C12 START
3FI C12 O34 N13 .
3FI N11 C12 HN11 .
3FI HN11 N11 . .
3FI N13 C12 C14 .
3FI HN13 N13 . .
3FI C14 N13 C15 .
3FI O33 C14 . .
3FI C15 C14 C16 .
3FI H15 C15 . .
3FI C16 C15 C30 .
3FI C30 C16 N31 .
3FI H30 C30 . .
3FI H30A C30 . .
3FI N31 C30 C8 .
3FI HN31 N31 . .
3FI C8 N31 C23 .
3FI H8 C8 . .
3FI H8A C8 . .
3FI C23 C8 C22 .
3FI H23 C23 . .
3FI H23A C23 . .
3FI C22 C23 O1 .
3FI H22 C22 . .
3FI H22A C22 . .
3FI O1 C22 N18 .
3FI N18 O1 C9 .
3FI C9 N18 C3 .
3FI H9 C9 . .
3FI C3 C9 C4 .
3FI C2 C3 H2 .
3FI H2 C2 . .
3FI C4 C3 C5 .
3FI H4 C4 . .
3FI C5 C4 C6 .
3FI C38 C5 O40 .
3FI O39 C38 . .
3FI O40 C38 . .
3FI C6 C5 C1 .
3FI H6 C6 . .
3FI C1 C6 H1 .
3FI H1 C1 . END
3FI C1 C2 . ADD
3FI C16 N11 . 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
3FI C1 C6 double 1.390 0.020
3FI C1 C2 single 1.390 0.020
3FI H1 C1 single 1.083 0.020
3FI C2 C3 double 1.390 0.020
3FI H2 C2 single 1.083 0.020
3FI C4 C3 single 1.390 0.020
3FI C3 C9 single 1.480 0.020
3FI C5 C4 double 1.390 0.020
3FI H4 C4 single 1.083 0.020
3FI C6 C5 single 1.390 0.020
3FI C38 C5 single 1.500 0.020
3FI H6 C6 single 1.083 0.020
3FI O40 C38 deloc 1.250 0.020
3FI O39 C38 deloc 1.250 0.020
3FI C9 N18 double 1.260 0.020
3FI H9 C9 single 1.077 0.020
3FI N18 O1 single 1.255 0.020
3FI O1 C22 single 1.426 0.020
3FI C22 C23 single 1.524 0.020
3FI H22 C22 single 1.092 0.020
3FI H22A C22 single 1.092 0.020
3FI C23 C8 single 1.524 0.020
3FI H23 C23 single 1.092 0.020
3FI H23A C23 single 1.092 0.020
3FI C8 N31 single 1.450 0.020
3FI H8 C8 single 1.092 0.020
3FI H8A C8 single 1.092 0.020
3FI N31 C30 single 1.450 0.020
3FI HN31 N31 single 1.010 0.020
3FI C30 C16 single 1.511 0.020
3FI H30 C30 single 1.092 0.020
3FI H30A C30 single 1.092 0.020
3FI C16 C15 double 1.390 0.020
3FI C16 N11 single 1.337 0.020
3FI N11 C12 single 1.337 0.020
3FI HN11 N11 single 1.040 0.020
3FI C15 C14 single 1.390 0.020
3FI H15 C15 single 1.083 0.020
3FI O33 C14 double 1.250 0.020
3FI C14 N13 single 1.337 0.020
3FI N13 C12 single 1.337 0.020
3FI HN13 N13 single 1.040 0.020
3FI C12 O34 double 1.250 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
3FI O34 C12 N11 120.000 3.000
3FI O34 C12 N13 120.000 3.000
3FI N11 C12 N13 120.000 3.000
3FI C12 N11 HN11 120.000 3.000
3FI C12 N11 C16 120.000 3.000
3FI HN11 N11 C16 120.000 3.000
3FI C12 N13 HN13 120.000 3.000
3FI C12 N13 C14 120.000 3.000
3FI HN13 N13 C14 120.000 3.000
3FI N13 C14 O33 120.000 3.000
3FI N13 C14 C15 120.000 3.000
3FI O33 C14 C15 120.000 3.000
3FI C14 C15 H15 120.000 3.000
3FI C14 C15 C16 120.000 3.000
3FI H15 C15 C16 120.000 3.000
3FI C15 C16 C30 120.000 3.000
3FI C15 C16 N11 120.000 3.000
3FI C30 C16 N11 120.000 3.000
3FI C16 C30 H30 109.470 3.000
3FI C16 C30 H30A 109.470 3.000
3FI C16 C30 N31 109.500 3.000
3FI H30 C30 H30A 107.900 3.000
3FI H30 C30 N31 109.470 3.000
3FI H30A C30 N31 109.470 3.000
3FI C30 N31 HN31 118.500 3.000
3FI C30 N31 C8 120.000 3.000
3FI HN31 N31 C8 118.500 3.000
3FI N31 C8 H8 109.470 3.000
3FI N31 C8 H8A 109.470 3.000
3FI N31 C8 C23 112.000 3.000
3FI H8 C8 H8A 107.900 3.000
3FI H8 C8 C23 109.470 3.000
3FI H8A C8 C23 109.470 3.000
3FI C8 C23 H23 109.470 3.000
3FI C8 C23 H23A 109.470 3.000
3FI C8 C23 C22 111.000 3.000
3FI H23 C23 H23A 107.900 3.000
3FI H23 C23 C22 109.470 3.000
3FI H23A C23 C22 109.470 3.000
3FI C23 C22 H22 109.470 3.000
3FI C23 C22 H22A 109.470 3.000
3FI C23 C22 O1 109.470 3.000
3FI H22 C22 H22A 107.900 3.000
3FI H22 C22 O1 109.470 3.000
3FI H22A C22 O1 109.470 3.000
3FI C22 O1 N18 120.000 3.000
3FI O1 N18 C9 120.000 3.000
3FI N18 C9 H9 120.000 3.000
3FI N18 C9 C3 120.000 3.000
3FI H9 C9 C3 120.000 3.000
3FI C9 C3 C2 120.000 3.000
3FI C9 C3 C4 120.000 3.000
3FI C2 C3 C4 120.000 3.000
3FI C3 C2 H2 120.000 3.000
3FI C3 C2 C1 120.000 3.000
3FI H2 C2 C1 120.000 3.000
3FI C3 C4 H4 120.000 3.000
3FI C3 C4 C5 120.000 3.000
3FI H4 C4 C5 120.000 3.000
3FI C4 C5 C38 120.000 3.000
3FI C4 C5 C6 120.000 3.000
3FI C38 C5 C6 120.000 3.000
3FI C5 C38 O39 120.000 3.000
3FI C5 C38 O40 120.000 3.000
3FI O39 C38 O40 123.000 3.000
3FI C5 C6 H6 120.000 3.000
3FI C5 C6 C1 120.000 3.000
3FI H6 C6 C1 120.000 3.000
3FI C6 C1 H1 120.000 3.000
3FI C6 C1 C2 120.000 3.000
3FI H1 C1 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
3FI CONST_1 O34 C12 N11 C16 180.000 0.000 0
3FI CONST_2 O34 C12 N13 C14 180.000 0.000 0
3FI CONST_3 C12 N13 C14 C15 0.000 0.000 0
3FI CONST_4 N13 C14 C15 C16 0.000 0.000 0
3FI CONST_5 C14 C15 C16 C30 180.000 0.000 0
3FI CONST_6 C15 C16 N11 C12 0.000 0.000 0
3FI var_1 C15 C16 C30 N31 114.751 20.000 2
3FI var_2 C16 C30 N31 C8 179.976 20.000 3
3FI var_3 C30 N31 C8 C23 179.995 20.000 3
3FI var_4 N31 C8 C23 C22 -179.996 20.000 3
3FI var_5 C8 C23 C22 O1 179.996 20.000 3
3FI var_6 C23 C22 O1 N18 -179.984 20.000 1
3FI var_7 C22 O1 N18 C9 -179.989 20.000 1
3FI CONST_7 O1 N18 C9 C3 179.959 0.000 0
3FI var_8 N18 C9 C3 C4 179.973 20.000 1
3FI CONST_8 C9 C3 C2 C1 180.000 0.000 0
3FI CONST_9 C9 C3 C4 C5 180.000 0.000 0
3FI CONST_10 C3 C4 C5 C6 0.000 0.000 0
3FI var_9 C4 C5 C38 O40 -179.963 20.000 1
3FI CONST_11 C4 C5 C6 C1 0.000 0.000 0
3FI CONST_12 C5 C6 C1 C2 0.000 0.000 0
3FI CONST_13 C6 C1 C2 C3 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
3FI plan-1 C1 0.020
3FI plan-1 C2 0.020
3FI plan-1 C6 0.020
3FI plan-1 H1 0.020
3FI plan-1 C3 0.020
3FI plan-1 C4 0.020
3FI plan-1 C5 0.020
3FI plan-1 H2 0.020
3FI plan-1 C9 0.020
3FI plan-1 H4 0.020
3FI plan-1 C38 0.020
3FI plan-1 H6 0.020
3FI plan-1 H9 0.020
3FI plan-2 C38 0.020
3FI plan-2 C5 0.020
3FI plan-2 O40 0.020
3FI plan-2 O39 0.020
3FI plan-3 C9 0.020
3FI plan-3 C3 0.020
3FI plan-3 N18 0.020
3FI plan-3 H9 0.020
3FI plan-3 O1 0.020
3FI plan-4 N31 0.020
3FI plan-4 C8 0.020
3FI plan-4 C30 0.020
3FI plan-4 HN31 0.020
3FI plan-5 C16 0.020
3FI plan-5 C30 0.020
3FI plan-5 N11 0.020
3FI plan-5 C15 0.020
3FI plan-5 C14 0.020
3FI plan-5 N13 0.020
3FI plan-5 C12 0.020
3FI plan-5 HN11 0.020
3FI plan-5 H15 0.020
3FI plan-5 O33 0.020
3FI plan-5 HN13 0.020
3FI plan-5 O34 0.020
# ------------------------------------------------------
|
