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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
UNN UNN '(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-ME' non-polymer 47 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UNN
#
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
UNN F29 F F 0.000 0.000 0.000 0.000
UNN C3 C CR6 0.000 -1.258 -0.019 0.493
UNN C2 C CR6 0.000 -2.240 0.780 -0.098
UNN F28 F F 0.000 -1.920 1.561 -1.153
UNN C4 C CR16 0.000 -1.552 -0.817 1.558
UNN H4 H H 0.000 -0.781 -1.432 2.007
UNN C5 C CR66 0.000 -2.856 -0.838 2.070
UNN C10 C CR66 0.000 -3.851 -0.032 1.467
UNN C1 C CR16 0.000 -3.519 0.782 0.377
UNN H1 H H 0.000 -4.272 1.408 -0.085
UNN C9 C CR6 0.000 -5.159 -0.066 2.008
UNN N8 N NRD6 0.000 -5.386 -0.861 3.045
UNN C7 C CR16 0.000 -4.425 -1.602 3.573
UNN H7 H H 0.000 -4.665 -2.234 4.419
UNN N6 N NRD6 0.000 -3.195 -1.605 3.117
UNN N11 N NH1 0.000 -6.170 0.701 1.467
UNN HN H H 0.000 -5.981 1.301 0.677
UNN C12 C CH1 0.000 -7.516 0.645 2.040
UNN H12 H H 0.000 -7.691 -0.352 2.468
UNN C31 C CH3 0.000 -7.648 1.701 3.138
UNN H313 H H 0.000 -8.634 1.688 3.526
UNN H312 H H 0.000 -6.961 1.491 3.917
UNN H311 H H 0.000 -7.441 2.659 2.736
UNN C14 C CH1 0.000 -8.547 0.917 0.944
UNN H14 H H 0.000 -8.434 1.949 0.583
UNN C20 C CR6 0.000 -9.935 0.728 1.500
UNN C25 C CR16 0.000 -10.261 -0.440 2.162
UNN H25 H H 0.000 -9.520 -1.221 2.277
UNN C24 C CR16 0.000 -11.532 -0.611 2.677
UNN H24 H H 0.000 -11.785 -1.524 3.202
UNN C23 C CR16 0.000 -12.481 0.382 2.523
UNN H23 H H 0.000 -13.478 0.246 2.923
UNN C22 C CR16 0.000 -12.156 1.549 1.857
UNN H22 H H 0.000 -12.898 2.328 1.736
UNN C21 C CR16 0.000 -10.883 1.722 1.346
UNN H21 H H 0.000 -10.629 2.637 0.824
UNN C13 C CR6 0.000 -8.331 -0.041 -0.198
UNN C19 C CR16 0.000 -8.207 0.438 -1.489
UNN H19 H H 0.000 -8.270 1.502 -1.680
UNN C18 C CR16 0.000 -8.003 -0.439 -2.536
UNN H18 H H 0.000 -7.899 -0.063 -3.546
UNN C17 C CR16 0.000 -7.933 -1.799 -2.295
UNN H17 H H 0.000 -7.777 -2.487 -3.116
UNN C16 C CR16 0.000 -8.062 -2.280 -1.005
UNN H16 H H 0.000 -8.007 -3.345 -0.816
UNN C15 C CR16 0.000 -8.261 -1.400 0.043
UNN H15 H H 0.000 -8.363 -1.777 1.054
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
UNN F29 n/a C3 START
UNN C3 F29 C4 .
UNN C2 C3 F28 .
UNN F28 C2 . .
UNN C4 C3 C5 .
UNN H4 C4 . .
UNN C5 C4 C10 .
UNN C10 C5 C9 .
UNN C1 C10 H1 .
UNN H1 C1 . .
UNN C9 C10 N11 .
UNN N8 C9 C7 .
UNN C7 N8 N6 .
UNN H7 C7 . .
UNN N6 C7 . .
UNN N11 C9 C12 .
UNN HN N11 . .
UNN C12 N11 C14 .
UNN H12 C12 . .
UNN C31 C12 H311 .
UNN H313 C31 . .
UNN H312 C31 . .
UNN H311 C31 . .
UNN C14 C12 C13 .
UNN H14 C14 . .
UNN C20 C14 C25 .
UNN C25 C20 C24 .
UNN H25 C25 . .
UNN C24 C25 C23 .
UNN H24 C24 . .
UNN C23 C24 C22 .
UNN H23 C23 . .
UNN C22 C23 C21 .
UNN H22 C22 . .
UNN C21 C22 H21 .
UNN H21 C21 . .
UNN C13 C14 C19 .
UNN C19 C13 C18 .
UNN H19 C19 . .
UNN C18 C19 C17 .
UNN H18 C18 . .
UNN C17 C18 C16 .
UNN H17 C17 . .
UNN C16 C17 C15 .
UNN H16 C16 . .
UNN C15 C16 H15 .
UNN H15 C15 . END
UNN C1 C2 . ADD
UNN C5 N6 . ADD
UNN C13 C15 . ADD
UNN C20 C21 . 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
UNN C1 C2 double 1.390 0.020
UNN C1 C10 single 1.390 0.020
UNN H1 C1 single 1.083 0.020
UNN C2 C3 single 1.487 0.020
UNN F28 C2 single 1.345 0.020
UNN C4 C3 double 1.390 0.020
UNN C3 F29 single 1.345 0.020
UNN C5 C4 single 1.390 0.020
UNN H4 C4 single 1.083 0.020
UNN C5 N6 double 1.350 0.020
UNN C10 C5 single 1.490 0.020
UNN N6 C7 single 1.337 0.020
UNN C7 N8 double 1.337 0.020
UNN H7 C7 single 1.083 0.020
UNN N8 C9 single 1.350 0.020
UNN C9 C10 double 1.490 0.020
UNN N11 C9 single 1.350 0.020
UNN C12 N11 single 1.450 0.020
UNN HN N11 single 1.010 0.020
UNN C14 C12 single 1.524 0.020
UNN C31 C12 single 1.524 0.020
UNN H12 C12 single 1.099 0.020
UNN C13 C14 single 1.480 0.020
UNN C13 C15 double 1.390 0.020
UNN C19 C13 single 1.390 0.020
UNN C20 C14 single 1.480 0.020
UNN H14 C14 single 1.099 0.020
UNN C15 C16 single 1.390 0.020
UNN H15 C15 single 1.083 0.020
UNN C16 C17 double 1.390 0.020
UNN H16 C16 single 1.083 0.020
UNN C17 C18 single 1.390 0.020
UNN H17 C17 single 1.083 0.020
UNN C18 C19 double 1.390 0.020
UNN H18 C18 single 1.083 0.020
UNN H19 C19 single 1.083 0.020
UNN C20 C21 double 1.390 0.020
UNN C25 C20 single 1.390 0.020
UNN C21 C22 single 1.390 0.020
UNN H21 C21 single 1.083 0.020
UNN C22 C23 double 1.390 0.020
UNN H22 C22 single 1.083 0.020
UNN C23 C24 single 1.390 0.020
UNN H23 C23 single 1.083 0.020
UNN C24 C25 double 1.390 0.020
UNN H24 C24 single 1.083 0.020
UNN H25 C25 single 1.083 0.020
UNN H311 C31 single 1.059 0.020
UNN H312 C31 single 1.059 0.020
UNN H313 C31 single 1.059 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
UNN F29 C3 C2 120.000 3.000
UNN F29 C3 C4 120.000 3.000
UNN C2 C3 C4 120.000 3.000
UNN C3 C2 F28 120.000 3.000
UNN C3 C2 C1 120.000 3.000
UNN F28 C2 C1 120.000 3.000
UNN C3 C4 H4 120.000 3.000
UNN C3 C4 C5 120.000 3.000
UNN H4 C4 C5 120.000 3.000
UNN C4 C5 C10 120.000 3.000
UNN C4 C5 N6 120.000 3.000
UNN C10 C5 N6 120.000 3.000
UNN C5 C10 C1 120.000 3.000
UNN C5 C10 C9 120.000 3.000
UNN C1 C10 C9 120.000 3.000
UNN C10 C1 H1 120.000 3.000
UNN C10 C1 C2 120.000 3.000
UNN H1 C1 C2 120.000 3.000
UNN C10 C9 N8 120.000 3.000
UNN C10 C9 N11 120.000 3.000
UNN N8 C9 N11 120.000 3.000
UNN C9 N8 C7 120.000 3.000
UNN N8 C7 H7 120.000 3.000
UNN N8 C7 N6 120.000 3.000
UNN H7 C7 N6 120.000 3.000
UNN C7 N6 C5 120.000 3.000
UNN C9 N11 HN 120.000 3.000
UNN C9 N11 C12 120.000 3.000
UNN HN N11 C12 118.500 3.000
UNN N11 C12 H12 108.550 3.000
UNN N11 C12 C31 110.000 3.000
UNN N11 C12 C14 110.000 3.000
UNN H12 C12 C31 108.340 3.000
UNN H12 C12 C14 108.340 3.000
UNN C31 C12 C14 111.000 3.000
UNN C12 C31 H313 109.470 3.000
UNN C12 C31 H312 109.470 3.000
UNN C12 C31 H311 109.470 3.000
UNN H313 C31 H312 109.470 3.000
UNN H313 C31 H311 109.470 3.000
UNN H312 C31 H311 109.470 3.000
UNN C12 C14 H14 108.340 3.000
UNN C12 C14 C20 109.470 3.000
UNN C12 C14 C13 109.470 3.000
UNN H14 C14 C20 109.470 3.000
UNN H14 C14 C13 109.470 3.000
UNN C20 C14 C13 109.500 3.000
UNN C14 C20 C25 120.000 3.000
UNN C14 C20 C21 120.000 3.000
UNN C25 C20 C21 120.000 3.000
UNN C20 C25 H25 120.000 3.000
UNN C20 C25 C24 120.000 3.000
UNN H25 C25 C24 120.000 3.000
UNN C25 C24 H24 120.000 3.000
UNN C25 C24 C23 120.000 3.000
UNN H24 C24 C23 120.000 3.000
UNN C24 C23 H23 120.000 3.000
UNN C24 C23 C22 120.000 3.000
UNN H23 C23 C22 120.000 3.000
UNN C23 C22 H22 120.000 3.000
UNN C23 C22 C21 120.000 3.000
UNN H22 C22 C21 120.000 3.000
UNN C22 C21 H21 120.000 3.000
UNN C22 C21 C20 120.000 3.000
UNN H21 C21 C20 120.000 3.000
UNN C14 C13 C19 120.000 3.000
UNN C14 C13 C15 120.000 3.000
UNN C19 C13 C15 120.000 3.000
UNN C13 C19 H19 120.000 3.000
UNN C13 C19 C18 120.000 3.000
UNN H19 C19 C18 120.000 3.000
UNN C19 C18 H18 120.000 3.000
UNN C19 C18 C17 120.000 3.000
UNN H18 C18 C17 120.000 3.000
UNN C18 C17 H17 120.000 3.000
UNN C18 C17 C16 120.000 3.000
UNN H17 C17 C16 120.000 3.000
UNN C17 C16 H16 120.000 3.000
UNN C17 C16 C15 120.000 3.000
UNN H16 C16 C15 120.000 3.000
UNN C16 C15 H15 120.000 3.000
UNN C16 C15 C13 120.000 3.000
UNN H15 C15 C13 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
UNN CONST_1 F29 C3 C2 F28 0.000 0.000 0
UNN CONST_2 F29 C3 C4 C5 180.000 0.000 0
UNN CONST_3 C3 C4 C5 C10 0.000 0.000 0
UNN CONST_4 C4 C5 N6 C7 180.000 0.000 0
UNN CONST_5 C4 C5 C10 C9 180.000 0.000 0
UNN CONST_6 C5 C10 C1 C2 0.000 0.000 0
UNN CONST_7 C10 C1 C2 C3 0.000 0.000 0
UNN CONST_8 C5 C10 C9 N11 180.000 0.000 0
UNN CONST_9 C10 C9 N8 C7 0.000 0.000 0
UNN CONST_10 C9 N8 C7 N6 0.000 0.000 0
UNN CONST_11 N8 C7 N6 C5 0.000 0.000 0
UNN var_1 C10 C9 N11 C12 179.689 20.000 1
UNN var_2 C9 N11 C12 C14 -150.049 20.000 3
UNN var_3 N11 C12 C31 H311 57.746 20.000 3
UNN var_4 N11 C12 C14 C13 54.571 20.000 3
UNN var_5 C12 C14 C20 C25 -52.060 20.000 1
UNN CONST_12 C14 C20 C21 C22 180.000 0.000 0
UNN CONST_13 C14 C20 C25 C24 180.000 0.000 0
UNN CONST_14 C20 C25 C24 C23 0.000 0.000 0
UNN CONST_15 C25 C24 C23 C22 0.000 0.000 0
UNN CONST_16 C24 C23 C22 C21 0.000 0.000 0
UNN CONST_17 C23 C22 C21 C20 0.000 0.000 0
UNN var_6 C12 C14 C13 C19 -128.083 20.000 1
UNN CONST_18 C14 C13 C15 C16 180.000 0.000 0
UNN CONST_19 C14 C13 C19 C18 180.000 0.000 0
UNN CONST_20 C13 C19 C18 C17 0.000 0.000 0
UNN CONST_21 C19 C18 C17 C16 0.000 0.000 0
UNN CONST_22 C18 C17 C16 C15 0.000 0.000 0
UNN CONST_23 C17 C16 C15 C13 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
UNN chir_01 C12 N11 C14 C31 positiv
UNN chir_02 C14 C12 C13 C20 negativ
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
UNN plan-1 C1 0.020
UNN plan-1 C2 0.020
UNN plan-1 C10 0.020
UNN plan-1 H1 0.020
UNN plan-1 C3 0.020
UNN plan-1 C4 0.020
UNN plan-1 F28 0.020
UNN plan-1 F29 0.020
UNN plan-1 C5 0.020
UNN plan-1 H4 0.020
UNN plan-1 N6 0.020
UNN plan-1 C7 0.020
UNN plan-1 N8 0.020
UNN plan-1 C9 0.020
UNN plan-1 H7 0.020
UNN plan-1 N11 0.020
UNN plan-1 HN 0.020
UNN plan-2 N11 0.020
UNN plan-2 C9 0.020
UNN plan-2 C12 0.020
UNN plan-2 HN 0.020
UNN plan-3 C13 0.020
UNN plan-3 C14 0.020
UNN plan-3 C15 0.020
UNN plan-3 C19 0.020
UNN plan-3 C16 0.020
UNN plan-3 C17 0.020
UNN plan-3 C18 0.020
UNN plan-3 H15 0.020
UNN plan-3 H16 0.020
UNN plan-3 H17 0.020
UNN plan-3 H18 0.020
UNN plan-3 H19 0.020
UNN plan-4 C20 0.020
UNN plan-4 C14 0.020
UNN plan-4 C21 0.020
UNN plan-4 C25 0.020
UNN plan-4 C22 0.020
UNN plan-4 C23 0.020
UNN plan-4 C24 0.020
UNN plan-4 H21 0.020
UNN plan-4 H22 0.020
UNN plan-4 H23 0.020
UNN plan-4 H24 0.020
UNN plan-4 H25 0.020
# ------------------------------------------------------
|
