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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
3FL 3FL '"3-{[(4-{[(2,6-dioxo-1,2,3,6-tetrahy' non-polymer 46 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3FL
#
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
3FL O34 O O 0.000 0.000 0.000 0.000
3FL C12 C CR6 0.000 -0.606 -0.889 -0.566
3FL N11 N NR16 0.000 -1.880 -0.686 -0.947
3FL H21 H H 0.000 -2.335 0.229 -0.755
3FL N13 N NR16 0.000 0.007 -2.064 -0.801
3FL HN13 H H 0.000 0.994 -2.203 -0.503
3FL C14 C CR6 0.000 -0.652 -3.063 -1.423
3FL O33 O O 0.000 -0.100 -4.127 -1.632
3FL C15 C CR16 0.000 -1.993 -2.862 -1.830
3FL H15 H H 0.000 -2.539 -3.653 -2.330
3FL C16 C CR6 0.000 -2.583 -1.672 -1.586
3FL C30 C CH2 0.000 -4.009 -1.432 -2.008
3FL H30 H H 0.000 -4.370 -2.294 -2.572
3FL H30A H H 0.000 -4.056 -0.541 -2.637
3FL N31 N NH1 0.000 -4.847 -1.238 -0.816
3FL HN31 H H 0.000 -4.506 -1.264 0.134
3FL C8 C CH2 0.000 -6.247 -1.001 -1.192
3FL H8 H H 0.000 -6.624 -1.860 -1.750
3FL H8A H H 0.000 -6.310 -0.107 -1.815
3FL C23 C CH2 0.000 -7.087 -0.804 0.073
3FL H23 H H 0.000 -6.708 0.055 0.630
3FL H23A H H 0.000 -7.021 -1.698 0.696
3FL C22 C CH2 0.000 -8.545 -0.558 -0.317
3FL H22 H H 0.000 -8.922 -1.417 -0.875
3FL H22A H H 0.000 -8.608 0.337 -0.941
3FL C7 C CH2 0.000 -9.385 -0.360 0.947
3FL H7 H H 0.000 -9.005 0.499 1.505
3FL H7A H H 0.000 -9.319 -1.255 1.570
3FL N18 N NH1 0.000 -10.786 -0.123 0.573
3FL HN18 H H 0.000 -11.128 -0.097 -0.377
3FL C17 C CH2 0.000 -11.623 0.072 1.764
3FL H17 H H 0.000 -11.259 0.934 2.327
3FL H17A H H 0.000 -11.573 -0.819 2.393
3FL C3 C CR6 0.000 -13.050 0.311 1.341
3FL C2 C CR16 0.000 -13.915 -0.760 1.192
3FL H2 H H 0.000 -13.563 -1.767 1.380
3FL C1 C CR16 0.000 -15.225 -0.549 0.805
3FL H1 H H 0.000 -15.897 -1.391 0.693
3FL C6 C CR16 0.000 -15.678 0.731 0.560
3FL H6 H H 0.000 -16.705 0.895 0.258
3FL C4 C CR16 0.000 -13.488 1.595 1.094
3FL H4 H H 0.000 -12.807 2.431 1.202
3FL C5 C CR6 0.000 -14.810 1.815 0.703
3FL C38 C C 0.000 -15.286 3.187 0.436
3FL O40 O OC -0.500 -16.471 3.381 0.086
3FL O39 O OC -0.500 -14.504 4.156 0.561
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
3FL O34 n/a C12 START
3FL C12 O34 N13 .
3FL N11 C12 H21 .
3FL H21 N11 . .
3FL N13 C12 C14 .
3FL HN13 N13 . .
3FL C14 N13 C15 .
3FL O33 C14 . .
3FL C15 C14 C16 .
3FL H15 C15 . .
3FL C16 C15 C30 .
3FL C30 C16 N31 .
3FL H30 C30 . .
3FL H30A C30 . .
3FL N31 C30 C8 .
3FL HN31 N31 . .
3FL C8 N31 C23 .
3FL H8 C8 . .
3FL H8A C8 . .
3FL C23 C8 C22 .
3FL H23 C23 . .
3FL H23A C23 . .
3FL C22 C23 C7 .
3FL H22 C22 . .
3FL H22A C22 . .
3FL C7 C22 N18 .
3FL H7 C7 . .
3FL H7A C7 . .
3FL N18 C7 C17 .
3FL HN18 N18 . .
3FL C17 N18 C3 .
3FL H17 C17 . .
3FL H17A C17 . .
3FL C3 C17 C4 .
3FL C2 C3 C1 .
3FL H2 C2 . .
3FL C1 C2 C6 .
3FL H1 C1 . .
3FL C6 C1 H6 .
3FL H6 C6 . .
3FL C4 C3 C5 .
3FL H4 C4 . .
3FL C5 C4 C38 .
3FL C38 C5 O39 .
3FL O40 C38 . .
3FL O39 C38 . END
3FL C5 C6 . ADD
3FL 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
3FL C23 C8 single 1.524 0.020
3FL C8 N31 single 1.450 0.020
3FL H8 C8 single 1.092 0.020
3FL H8A C8 single 1.092 0.020
3FL C5 C4 single 1.390 0.020
3FL C38 C5 single 1.500 0.020
3FL C5 C6 double 1.390 0.020
3FL H6 C6 single 1.083 0.020
3FL C2 C3 single 1.390 0.020
3FL H2 C2 single 1.083 0.020
3FL H4 C4 single 1.083 0.020
3FL O40 C38 deloc 1.250 0.020
3FL O39 C38 deloc 1.250 0.020
3FL C6 C1 single 1.390 0.020
3FL C1 C2 double 1.390 0.020
3FL H1 C1 single 1.083 0.020
3FL C4 C3 double 1.390 0.020
3FL C3 C17 single 1.511 0.020
3FL C17 N18 single 1.450 0.020
3FL H17 C17 single 1.092 0.020
3FL H17A C17 single 1.092 0.020
3FL N18 C7 single 1.450 0.020
3FL HN18 N18 single 1.010 0.020
3FL C7 C22 single 1.524 0.020
3FL H7 C7 single 1.092 0.020
3FL H7A C7 single 1.092 0.020
3FL C22 C23 single 1.524 0.020
3FL H22 C22 single 1.092 0.020
3FL H22A C22 single 1.092 0.020
3FL H23 C23 single 1.092 0.020
3FL H23A C23 single 1.092 0.020
3FL HN31 N31 single 1.010 0.020
3FL N31 C30 single 1.450 0.020
3FL H30 C30 single 1.092 0.020
3FL H30A C30 single 1.092 0.020
3FL C30 C16 single 1.511 0.020
3FL C16 C15 double 1.390 0.020
3FL C16 N11 single 1.337 0.020
3FL C15 C14 single 1.390 0.020
3FL O33 C14 double 1.250 0.020
3FL C14 N13 single 1.337 0.020
3FL HN13 N13 single 1.040 0.020
3FL N11 C12 single 1.337 0.020
3FL N13 C12 single 1.337 0.020
3FL C12 O34 double 1.250 0.020
3FL H21 N11 single 1.040 0.020
3FL H15 C15 single 1.083 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
3FL O34 C12 N11 120.000 3.000
3FL O34 C12 N13 120.000 3.000
3FL N11 C12 N13 120.000 3.000
3FL C12 N11 H21 120.000 3.000
3FL C12 N11 C16 120.000 3.000
3FL H21 N11 C16 120.000 3.000
3FL C12 N13 HN13 120.000 3.000
3FL C12 N13 C14 120.000 3.000
3FL HN13 N13 C14 120.000 3.000
3FL N13 C14 O33 120.000 3.000
3FL N13 C14 C15 120.000 3.000
3FL O33 C14 C15 120.000 3.000
3FL C14 C15 H15 120.000 3.000
3FL C14 C15 C16 120.000 3.000
3FL H15 C15 C16 120.000 3.000
3FL C15 C16 C30 120.000 3.000
3FL C15 C16 N11 120.000 3.000
3FL C30 C16 N11 120.000 3.000
3FL C16 C30 H30 109.470 3.000
3FL C16 C30 H30A 109.470 3.000
3FL C16 C30 N31 109.500 3.000
3FL H30 C30 H30A 107.900 3.000
3FL H30 C30 N31 109.470 3.000
3FL H30A C30 N31 109.470 3.000
3FL C30 N31 HN31 118.500 3.000
3FL C30 N31 C8 120.000 3.000
3FL HN31 N31 C8 118.500 3.000
3FL N31 C8 H8 109.470 3.000
3FL N31 C8 H8A 109.470 3.000
3FL N31 C8 C23 112.000 3.000
3FL H8 C8 H8A 107.900 3.000
3FL H8 C8 C23 109.470 3.000
3FL H8A C8 C23 109.470 3.000
3FL C8 C23 H23 109.470 3.000
3FL C8 C23 H23A 109.470 3.000
3FL C8 C23 C22 111.000 3.000
3FL H23 C23 H23A 107.900 3.000
3FL H23 C23 C22 109.470 3.000
3FL H23A C23 C22 109.470 3.000
3FL C23 C22 H22 109.470 3.000
3FL C23 C22 H22A 109.470 3.000
3FL C23 C22 C7 111.000 3.000
3FL H22 C22 H22A 107.900 3.000
3FL H22 C22 C7 109.470 3.000
3FL H22A C22 C7 109.470 3.000
3FL C22 C7 H7 109.470 3.000
3FL C22 C7 H7A 109.470 3.000
3FL C22 C7 N18 112.000 3.000
3FL H7 C7 H7A 107.900 3.000
3FL H7 C7 N18 109.470 3.000
3FL H7A C7 N18 109.470 3.000
3FL C7 N18 HN18 118.500 3.000
3FL C7 N18 C17 120.000 3.000
3FL HN18 N18 C17 118.500 3.000
3FL N18 C17 H17 109.470 3.000
3FL N18 C17 H17A 109.470 3.000
3FL N18 C17 C3 109.500 3.000
3FL H17 C17 H17A 107.900 3.000
3FL H17 C17 C3 109.470 3.000
3FL H17A C17 C3 109.470 3.000
3FL C17 C3 C2 120.000 3.000
3FL C17 C3 C4 120.000 3.000
3FL C2 C3 C4 120.000 3.000
3FL C3 C2 H2 120.000 3.000
3FL C3 C2 C1 120.000 3.000
3FL H2 C2 C1 120.000 3.000
3FL C2 C1 H1 120.000 3.000
3FL C2 C1 C6 120.000 3.000
3FL H1 C1 C6 120.000 3.000
3FL C1 C6 H6 120.000 3.000
3FL C1 C6 C5 120.000 3.000
3FL H6 C6 C5 120.000 3.000
3FL C3 C4 H4 120.000 3.000
3FL C3 C4 C5 120.000 3.000
3FL H4 C4 C5 120.000 3.000
3FL C4 C5 C38 120.000 3.000
3FL C4 C5 C6 120.000 3.000
3FL C38 C5 C6 120.000 3.000
3FL C5 C38 O40 120.000 3.000
3FL C5 C38 O39 120.000 3.000
3FL O40 C38 O39 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
3FL CONST_1 O34 C12 N11 C16 180.000 0.000 0
3FL CONST_2 O34 C12 N13 C14 180.000 0.000 0
3FL CONST_3 C12 N13 C14 C15 0.000 0.000 0
3FL CONST_4 N13 C14 C15 C16 0.000 0.000 0
3FL CONST_5 C14 C15 C16 C30 180.000 0.000 0
3FL CONST_6 C15 C16 N11 C12 0.000 0.000 0
3FL var_1 C15 C16 C30 N31 114.975 20.000 2
3FL var_2 C16 C30 N31 C8 179.995 20.000 3
3FL var_3 C30 N31 C8 C23 -179.978 20.000 3
3FL var_4 N31 C8 C23 C22 -179.980 20.000 3
3FL var_5 C8 C23 C22 C7 180.000 20.000 3
3FL var_6 C23 C22 C7 N18 179.979 20.000 3
3FL var_7 C22 C7 N18 C17 -179.983 20.000 3
3FL var_8 C7 N18 C17 C3 -179.960 20.000 3
3FL var_9 N18 C17 C3 C4 -89.492 20.000 2
3FL CONST_7 C17 C3 C2 C1 180.000 0.000 0
3FL CONST_8 C3 C2 C1 C6 0.000 0.000 0
3FL CONST_9 C2 C1 C6 C5 0.000 0.000 0
3FL CONST_10 C17 C3 C4 C5 180.000 0.000 0
3FL CONST_11 C3 C4 C5 C38 180.000 0.000 0
3FL CONST_12 C4 C5 C6 C1 0.000 0.000 0
3FL var_10 C4 C5 C38 O39 -0.015 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
3FL plan-1 C5 0.020
3FL plan-1 C6 0.020
3FL plan-1 C4 0.020
3FL plan-1 C38 0.020
3FL plan-1 C2 0.020
3FL plan-1 C1 0.020
3FL plan-1 C3 0.020
3FL plan-1 H6 0.020
3FL plan-1 H2 0.020
3FL plan-1 H4 0.020
3FL plan-1 H1 0.020
3FL plan-1 C17 0.020
3FL plan-2 C38 0.020
3FL plan-2 C5 0.020
3FL plan-2 O40 0.020
3FL plan-2 O39 0.020
3FL plan-3 N18 0.020
3FL plan-3 C17 0.020
3FL plan-3 C7 0.020
3FL plan-3 HN18 0.020
3FL plan-4 N31 0.020
3FL plan-4 C8 0.020
3FL plan-4 C30 0.020
3FL plan-4 HN31 0.020
3FL plan-5 C16 0.020
3FL plan-5 C30 0.020
3FL plan-5 N11 0.020
3FL plan-5 C15 0.020
3FL plan-5 C14 0.020
3FL plan-5 N13 0.020
3FL plan-5 C12 0.020
3FL plan-5 H21 0.020
3FL plan-5 H15 0.020
3FL plan-5 O33 0.020
3FL plan-5 HN13 0.020
3FL plan-5 O34 0.020
# ------------------------------------------------------
|
