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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
J67 J67 '"(3Z)-1-[(6-fluoro-4H-1,3-benzodioxi' non-polymer 51 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J67
#
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
J67 F11 F F 0.000 0.000 0.000 0.000
J67 C10 C CR6 0.000 -1.081 0.706 0.401
J67 C9 C CR16 0.000 -2.001 0.132 1.262
J67 H9 H H 0.000 -1.854 -0.882 1.614
J67 C12 C CR16 0.000 -1.267 2.001 -0.050
J67 H12 H H 0.000 -0.547 2.449 -0.724
J67 C13 C CR6 0.000 -2.373 2.724 0.359
J67 C18 C CR6 0.000 -3.298 2.149 1.215
J67 O17 O O2 0.000 -4.389 2.849 1.626
J67 C16 C CH2 0.000 -4.357 4.267 1.437
J67 H16 H H 0.000 -3.665 4.721 2.150
J67 H16A H H 0.000 -5.355 4.684 1.585
J67 O15 O O2 0.000 -3.916 4.540 0.101
J67 C14 C CH2 0.000 -2.565 4.135 -0.136
J67 H14A H H 0.000 -1.884 4.804 0.395
J67 H14 H H 0.000 -2.354 4.178 -1.207
J67 C8 C CR6 0.000 -3.106 0.851 1.672
J67 C7 C CH2 0.000 -4.107 0.226 2.609
J67 H7 H H 0.000 -4.432 0.969 3.340
J67 H7A H H 0.000 -3.643 -0.615 3.127
J67 N6 N NR5 0.000 -5.262 -0.247 1.844
J67 C4 C CR5 0.000 -5.368 -1.478 1.315
J67 O5 O O 0.000 -4.540 -2.364 1.391
J67 C19 C CR56 0.000 -6.391 0.523 1.572
J67 C32 C CR56 0.000 -7.297 -0.231 0.817
J67 C3 C CR5 0.000 -6.679 -1.561 0.622
J67 N2 N N 0.000 -7.175 -2.580 -0.021
J67 O1 O OH1 0.000 -6.438 -3.786 -0.115
J67 HO1 H H 0.000 -6.941 -4.440 -0.622
J67 C23 C CR6 0.000 -8.523 0.326 0.421
J67 C22 C CR16 0.000 -8.826 1.644 0.778
J67 H22 H H 0.000 -9.767 2.086 0.475
J67 C21 C CR16 0.000 -7.923 2.380 1.517
J67 H21 H H 0.000 -8.161 3.400 1.791
J67 C20 C CR16 0.000 -6.717 1.831 1.913
J67 H20 H H 0.000 -6.021 2.425 2.493
J67 C24 C C1 0.000 -9.479 -0.467 -0.367
J67 H24 H H 0.000 -9.241 -1.482 -0.639
J67 C25 C C1 0.000 -10.649 0.074 -0.748
J67 H25 H H 0.000 -10.887 1.089 -0.476
J67 C26 C CR6 0.000 -11.606 -0.720 -1.538
J67 C31 C CR16 0.000 -11.298 -2.035 -1.897
J67 H31 H H 0.000 -10.353 -2.473 -1.599
J67 C30 C CR16 0.000 -12.202 -2.774 -2.632
J67 H30 H H 0.000 -11.968 -3.796 -2.905
J67 C29 C CR16 0.000 -13.405 -2.213 -3.023
J67 H29 H H 0.000 -14.108 -2.797 -3.605
J67 C28 C CR16 0.000 -13.714 -0.910 -2.674
J67 H28 H H 0.000 -14.658 -0.478 -2.983
J67 C27 C CR16 0.000 -12.824 -0.161 -1.935
J67 H27 H H 0.000 -13.067 0.859 -1.663
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
J67 F11 n/a C10 START
J67 C10 F11 C12 .
J67 C9 C10 H9 .
J67 H9 C9 . .
J67 C12 C10 C13 .
J67 H12 C12 . .
J67 C13 C12 C18 .
J67 C18 C13 C8 .
J67 O17 C18 C16 .
J67 C16 O17 O15 .
J67 H16 C16 . .
J67 H16A C16 . .
J67 O15 C16 C14 .
J67 C14 O15 H14 .
J67 H14A C14 . .
J67 H14 C14 . .
J67 C8 C18 C7 .
J67 C7 C8 N6 .
J67 H7 C7 . .
J67 H7A C7 . .
J67 N6 C7 C19 .
J67 C4 N6 O5 .
J67 O5 C4 . .
J67 C19 N6 C32 .
J67 C32 C19 C23 .
J67 C3 C32 N2 .
J67 N2 C3 O1 .
J67 O1 N2 HO1 .
J67 HO1 O1 . .
J67 C23 C32 C24 .
J67 C22 C23 C21 .
J67 H22 C22 . .
J67 C21 C22 C20 .
J67 H21 C21 . .
J67 C20 C21 H20 .
J67 H20 C20 . .
J67 C24 C23 C25 .
J67 H24 C24 . .
J67 C25 C24 C26 .
J67 H25 C25 . .
J67 C26 C25 C31 .
J67 C31 C26 C30 .
J67 H31 C31 . .
J67 C30 C31 C29 .
J67 H30 C30 . .
J67 C29 C30 C28 .
J67 H29 C29 . .
J67 C28 C29 C27 .
J67 H28 C28 . .
J67 C27 C28 H27 .
J67 H27 C27 . END
J67 C3 C4 . ADD
J67 C8 C9 . ADD
J67 C13 C14 . ADD
J67 C19 C20 . ADD
J67 C26 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
J67 O1 N2 single 1.392 0.020
J67 HO1 O1 single 0.967 0.020
J67 N2 C3 double 1.365 0.020
J67 C3 C4 single 1.490 0.020
J67 C3 C32 single 1.490 0.020
J67 C4 N6 single 1.337 0.020
J67 O5 C4 double 1.285 0.020
J67 N6 C7 single 1.462 0.020
J67 C19 N6 single 1.337 0.020
J67 C7 C8 single 1.511 0.020
J67 H7 C7 single 1.092 0.020
J67 H7A C7 single 1.092 0.020
J67 C8 C18 double 1.487 0.020
J67 C8 C9 single 1.390 0.020
J67 C9 C10 double 1.390 0.020
J67 H9 C9 single 1.083 0.020
J67 C12 C10 single 1.390 0.020
J67 C10 F11 single 1.345 0.020
J67 C13 C12 double 1.390 0.020
J67 H12 C12 single 1.083 0.020
J67 C18 C13 single 1.487 0.020
J67 C13 C14 single 1.511 0.020
J67 C14 O15 single 1.426 0.020
J67 H14 C14 single 1.092 0.020
J67 H14A C14 single 1.092 0.020
J67 O15 C16 single 1.426 0.020
J67 C16 O17 single 1.426 0.020
J67 H16 C16 single 1.092 0.020
J67 H16A C16 single 1.092 0.020
J67 O17 C18 single 1.370 0.020
J67 C19 C20 double 1.390 0.020
J67 C32 C19 single 1.490 0.020
J67 C20 C21 single 1.390 0.020
J67 H20 C20 single 1.083 0.020
J67 C21 C22 double 1.390 0.020
J67 H21 C21 single 1.083 0.020
J67 C22 C23 single 1.390 0.020
J67 H22 C22 single 1.083 0.020
J67 C23 C32 double 1.490 0.020
J67 C24 C23 single 1.480 0.020
J67 C25 C24 double 1.330 0.020
J67 H24 C24 single 1.077 0.020
J67 C26 C25 single 1.480 0.020
J67 H25 C25 single 1.077 0.020
J67 C31 C26 double 1.390 0.020
J67 C26 C27 single 1.390 0.020
J67 C27 C28 double 1.390 0.020
J67 H27 C27 single 1.083 0.020
J67 C28 C29 single 1.390 0.020
J67 H28 C28 single 1.083 0.020
J67 C29 C30 double 1.390 0.020
J67 H29 C29 single 1.083 0.020
J67 C30 C31 single 1.390 0.020
J67 H30 C30 single 1.083 0.020
J67 H31 C31 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
J67 F11 C10 C9 120.000 3.000
J67 F11 C10 C12 120.000 3.000
J67 C9 C10 C12 120.000 3.000
J67 C10 C9 H9 120.000 3.000
J67 C10 C9 C8 120.000 3.000
J67 H9 C9 C8 120.000 3.000
J67 C10 C12 H12 120.000 3.000
J67 C10 C12 C13 120.000 3.000
J67 H12 C12 C13 120.000 3.000
J67 C12 C13 C18 120.000 3.000
J67 C12 C13 C14 120.000 3.000
J67 C18 C13 C14 120.000 3.000
J67 C13 C18 O17 120.000 3.000
J67 C13 C18 C8 120.000 3.000
J67 O17 C18 C8 120.000 3.000
J67 C18 O17 C16 120.000 3.000
J67 O17 C16 H16 109.470 3.000
J67 O17 C16 H16A 109.470 3.000
J67 O17 C16 O15 109.500 3.000
J67 H16 C16 H16A 107.900 3.000
J67 H16 C16 O15 109.470 3.000
J67 H16A C16 O15 109.470 3.000
J67 C16 O15 C14 111.800 3.000
J67 O15 C14 H14A 109.470 3.000
J67 O15 C14 H14 109.470 3.000
J67 O15 C14 C13 109.470 3.000
J67 H14A C14 H14 107.900 3.000
J67 H14A C14 C13 109.470 3.000
J67 H14 C14 C13 109.470 3.000
J67 C18 C8 C7 120.000 3.000
J67 C18 C8 C9 120.000 3.000
J67 C7 C8 C9 120.000 3.000
J67 C8 C7 H7 109.470 3.000
J67 C8 C7 H7A 109.470 3.000
J67 C8 C7 N6 109.500 3.000
J67 H7 C7 H7A 107.900 3.000
J67 H7 C7 N6 109.500 3.000
J67 H7A C7 N6 109.500 3.000
J67 C7 N6 C4 126.000 3.000
J67 C7 N6 C19 126.000 3.000
J67 C4 N6 C19 108.000 3.000
J67 N6 C4 O5 108.000 3.000
J67 N6 C4 C3 108.000 3.000
J67 O5 C4 C3 108.000 3.000
J67 N6 C19 C32 108.000 3.000
J67 N6 C19 C20 132.000 3.000
J67 C32 C19 C20 120.000 3.000
J67 C19 C32 C3 108.000 3.000
J67 C19 C32 C23 120.000 3.000
J67 C3 C32 C23 132.000 3.000
J67 C32 C3 N2 108.000 3.000
J67 C32 C3 C4 108.000 3.000
J67 N2 C3 C4 108.000 3.000
J67 C3 N2 O1 120.000 3.000
J67 N2 O1 HO1 109.470 3.000
J67 C32 C23 C22 120.000 3.000
J67 C32 C23 C24 120.000 3.000
J67 C22 C23 C24 120.000 3.000
J67 C23 C22 H22 120.000 3.000
J67 C23 C22 C21 120.000 3.000
J67 H22 C22 C21 120.000 3.000
J67 C22 C21 H21 120.000 3.000
J67 C22 C21 C20 120.000 3.000
J67 H21 C21 C20 120.000 3.000
J67 C21 C20 H20 120.000 3.000
J67 C21 C20 C19 120.000 3.000
J67 H20 C20 C19 120.000 3.000
J67 C23 C24 H24 120.000 3.000
J67 C23 C24 C25 120.000 3.000
J67 H24 C24 C25 120.000 3.000
J67 C24 C25 H25 120.000 3.000
J67 C24 C25 C26 120.000 3.000
J67 H25 C25 C26 120.000 3.000
J67 C25 C26 C31 120.000 3.000
J67 C25 C26 C27 120.000 3.000
J67 C31 C26 C27 120.000 3.000
J67 C26 C31 H31 120.000 3.000
J67 C26 C31 C30 120.000 3.000
J67 H31 C31 C30 120.000 3.000
J67 C31 C30 H30 120.000 3.000
J67 C31 C30 C29 120.000 3.000
J67 H30 C30 C29 120.000 3.000
J67 C30 C29 H29 120.000 3.000
J67 C30 C29 C28 120.000 3.000
J67 H29 C29 C28 120.000 3.000
J67 C29 C28 H28 120.000 3.000
J67 C29 C28 C27 120.000 3.000
J67 H28 C28 C27 120.000 3.000
J67 C28 C27 H27 120.000 3.000
J67 C28 C27 C26 120.000 3.000
J67 H27 C27 C26 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
J67 CONST_1 F11 C10 C9 C8 180.000 0.000 0
J67 CONST_2 F11 C10 C12 C13 180.000 0.000 0
J67 CONST_3 C10 C12 C13 C18 0.000 0.000 0
J67 var_1 C12 C13 C14 O15 150.000 20.000 2
J67 CONST_4 C12 C13 C18 C8 0.000 0.000 0
J67 var_2 C13 C18 O17 C16 -30.000 20.000 1
J67 var_3 C18 O17 C16 O15 60.000 20.000 1
J67 var_4 O17 C16 O15 C14 -60.000 20.000 1
J67 var_5 C16 O15 C14 C13 60.000 20.000 1
J67 CONST_5 C13 C18 C8 C7 180.000 0.000 0
J67 CONST_6 C18 C8 C9 C10 0.000 0.000 0
J67 var_6 C18 C8 C7 N6 79.688 20.000 2
J67 var_7 C8 C7 N6 C19 -89.986 20.000 1
J67 CONST_7 C7 N6 C4 O5 0.000 0.000 0
J67 CONST_8 C7 N6 C19 C32 180.000 0.000 0
J67 CONST_9 N6 C19 C20 C21 180.000 0.000 0
J67 CONST_10 N6 C19 C32 C23 180.000 0.000 0
J67 CONST_11 C19 C32 C3 N2 180.000 0.000 0
J67 CONST_12 C32 C3 C4 N6 0.000 0.000 0
J67 CONST_13 C32 C3 N2 O1 179.689 0.000 0
J67 var_8 C3 N2 O1 HO1 -179.950 20.000 1
J67 CONST_14 C19 C32 C23 C24 180.000 0.000 0
J67 CONST_15 C32 C23 C22 C21 0.000 0.000 0
J67 CONST_16 C23 C22 C21 C20 0.000 0.000 0
J67 CONST_17 C22 C21 C20 C19 0.000 0.000 0
J67 var_9 C32 C23 C24 C25 -179.698 20.000 1
J67 CONST_18 C23 C24 C25 C26 179.990 0.000 0
J67 var_10 C24 C25 C26 C31 -0.278 20.000 1
J67 CONST_19 C25 C26 C27 C28 180.000 0.000 0
J67 CONST_20 C25 C26 C31 C30 180.000 0.000 0
J67 CONST_21 C26 C31 C30 C29 0.000 0.000 0
J67 CONST_22 C31 C30 C29 C28 0.000 0.000 0
J67 CONST_23 C30 C29 C28 C27 0.000 0.000 0
J67 CONST_24 C29 C28 C27 C26 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
J67 plan-1 N2 0.020
J67 plan-1 O1 0.020
J67 plan-1 C3 0.020
J67 plan-1 C4 0.020
J67 plan-1 C32 0.020
J67 plan-1 N6 0.020
J67 plan-1 O5 0.020
J67 plan-1 C7 0.020
J67 plan-1 C19 0.020
J67 plan-1 C20 0.020
J67 plan-1 C21 0.020
J67 plan-1 C22 0.020
J67 plan-1 C23 0.020
J67 plan-1 H20 0.020
J67 plan-1 H21 0.020
J67 plan-1 H22 0.020
J67 plan-1 C24 0.020
J67 plan-1 H24 0.020
J67 plan-2 C8 0.020
J67 plan-2 C7 0.020
J67 plan-2 C9 0.020
J67 plan-2 C18 0.020
J67 plan-2 C10 0.020
J67 plan-2 C12 0.020
J67 plan-2 C13 0.020
J67 plan-2 H9 0.020
J67 plan-2 F11 0.020
J67 plan-2 H12 0.020
J67 plan-2 C14 0.020
J67 plan-2 O17 0.020
J67 plan-3 C24 0.020
J67 plan-3 C23 0.020
J67 plan-3 C25 0.020
J67 plan-3 H24 0.020
J67 plan-3 C26 0.020
J67 plan-3 H25 0.020
J67 plan-4 C26 0.020
J67 plan-4 C25 0.020
J67 plan-4 C27 0.020
J67 plan-4 C31 0.020
J67 plan-4 C28 0.020
J67 plan-4 C29 0.020
J67 plan-4 C30 0.020
J67 plan-4 H27 0.020
J67 plan-4 H28 0.020
J67 plan-4 H29 0.020
J67 plan-4 H30 0.020
J67 plan-4 H31 0.020
J67 plan-4 H25 0.020
# ------------------------------------------------------
|
