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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
LZ9 LZ9 '{[(2,6-difluorophenyl)carbonyl]amino' non-polymer 37 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZ9
#
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
LZ9 F24 F F 0.000 0.000 0.000 0.000
LZ9 C23 C CR6 0.000 -0.327 0.537 1.185
LZ9 C22 C CR16 0.000 -1.028 1.741 1.218
LZ9 H22 H H 0.000 -1.320 2.226 0.294
LZ9 C21 C CR16 0.000 -1.350 2.319 2.444
LZ9 H21 H H 0.000 -1.884 3.261 2.476
LZ9 C20 C CR16 0.000 -0.984 1.684 3.630
LZ9 H20 H H 0.000 -1.238 2.127 4.585
LZ9 C18 C CR6 0.000 -0.288 0.471 3.581
LZ9 F19 F F 0.000 0.074 -0.142 4.725
LZ9 C17 C CR6 0.000 0.051 -0.139 2.364
LZ9 C15 C C 0.000 0.843 -1.424 2.322
LZ9 O16 O O 0.000 0.392 -2.493 2.763
LZ9 N14 N NH1 0.000 2.089 -1.329 1.831
LZ9 H14 H H 0.000 2.397 -0.416 1.529
LZ9 C13 C CR5 0.000 2.987 -2.373 1.704
LZ9 C12 C CR15 0.000 2.883 -3.675 2.083
LZ9 H12 H H 0.000 2.049 -4.135 2.598
LZ9 N11 N NR15 0.000 3.996 -4.265 1.703
LZ9 H11 H H 0.000 4.197 -5.275 1.854
LZ9 N10 N NRD5 0.000 4.852 -3.409 1.090
LZ9 C9 C CR5 0.000 4.238 -2.254 1.092
LZ9 C7 C C 0.000 4.801 -1.028 0.499
LZ9 O8 O O 0.000 4.351 0.068 0.803
LZ9 N6 N NH1 0.000 5.767 -1.182 -0.433
LZ9 H6 H H 0.000 6.107 -2.116 -0.615
LZ9 C5 C CR6 0.000 6.335 -0.108 -1.175
LZ9 C4 C CR16 0.000 7.702 0.186 -1.058
LZ9 H4 H H 0.000 8.330 -0.418 -0.414
LZ9 C3 C CR16 0.000 8.249 1.238 -1.757
LZ9 H3 H H 0.000 9.302 1.471 -1.664
LZ9 C25 C CR16 0.000 5.526 0.684 -2.006
LZ9 H25 H H 0.000 4.467 0.473 -2.090
LZ9 C26 C CR16 0.000 6.081 1.733 -2.715
LZ9 H26 H H 0.000 5.466 2.342 -3.366
LZ9 C2 C CR6 0.000 7.434 1.994 -2.581
LZ9 F1 F F 0.000 7.976 3.014 -3.270
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
LZ9 F24 n/a C23 START
LZ9 C23 F24 C17 .
LZ9 C22 C23 C21 .
LZ9 H22 C22 . .
LZ9 C21 C22 C20 .
LZ9 H21 C21 . .
LZ9 C20 C21 C18 .
LZ9 H20 C20 . .
LZ9 C18 C20 F19 .
LZ9 F19 C18 . .
LZ9 C17 C23 C15 .
LZ9 C15 C17 N14 .
LZ9 O16 C15 . .
LZ9 N14 C15 C13 .
LZ9 H14 N14 . .
LZ9 C13 N14 C9 .
LZ9 C12 C13 N11 .
LZ9 H12 C12 . .
LZ9 N11 C12 N10 .
LZ9 H11 N11 . .
LZ9 N10 N11 . .
LZ9 C9 C13 C7 .
LZ9 C7 C9 N6 .
LZ9 O8 C7 . .
LZ9 N6 C7 C5 .
LZ9 H6 N6 . .
LZ9 C5 N6 C25 .
LZ9 C4 C5 C3 .
LZ9 H4 C4 . .
LZ9 C3 C4 H3 .
LZ9 H3 C3 . .
LZ9 C25 C5 C26 .
LZ9 H25 C25 . .
LZ9 C26 C25 C2 .
LZ9 H26 C26 . .
LZ9 C2 C26 F1 .
LZ9 F1 C2 . END
LZ9 C2 C3 . ADD
LZ9 C9 N10 . ADD
LZ9 C17 C18 . 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
LZ9 F1 C2 single 1.345 0.020
LZ9 C2 C3 single 1.390 0.020
LZ9 C2 C26 double 1.390 0.020
LZ9 C3 C4 double 1.390 0.020
LZ9 C4 C5 single 1.390 0.020
LZ9 C5 N6 single 1.350 0.020
LZ9 C25 C5 double 1.390 0.020
LZ9 N6 C7 single 1.330 0.020
LZ9 O8 C7 double 1.220 0.020
LZ9 C7 C9 single 1.490 0.020
LZ9 C9 N10 double 1.350 0.020
LZ9 C9 C13 single 1.490 0.020
LZ9 N10 N11 single 1.402 0.020
LZ9 N11 C12 single 1.350 0.020
LZ9 C12 C13 double 1.387 0.020
LZ9 C13 N14 single 1.350 0.020
LZ9 N14 C15 single 1.330 0.020
LZ9 O16 C15 double 1.220 0.020
LZ9 C15 C17 single 1.500 0.020
LZ9 C17 C18 single 1.487 0.020
LZ9 C17 C23 double 1.487 0.020
LZ9 F19 C18 single 1.345 0.020
LZ9 C18 C20 double 1.390 0.020
LZ9 C20 C21 single 1.390 0.020
LZ9 C21 C22 double 1.390 0.020
LZ9 C22 C23 single 1.390 0.020
LZ9 C23 F24 single 1.345 0.020
LZ9 C26 C25 single 1.390 0.020
LZ9 H3 C3 single 1.083 0.020
LZ9 H26 C26 single 1.083 0.020
LZ9 H4 C4 single 1.083 0.020
LZ9 H6 N6 single 1.010 0.020
LZ9 H25 C25 single 1.083 0.020
LZ9 H12 C12 single 1.083 0.020
LZ9 H20 C20 single 1.083 0.020
LZ9 H21 C21 single 1.083 0.020
LZ9 H22 C22 single 1.083 0.020
LZ9 H11 N11 single 1.040 0.020
LZ9 H14 N14 single 1.010 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
LZ9 F24 C23 C22 120.000 3.000
LZ9 F24 C23 C17 120.000 3.000
LZ9 C22 C23 C17 120.000 3.000
LZ9 C23 C22 H22 120.000 3.000
LZ9 C23 C22 C21 120.000 3.000
LZ9 H22 C22 C21 120.000 3.000
LZ9 C22 C21 H21 120.000 3.000
LZ9 C22 C21 C20 120.000 3.000
LZ9 H21 C21 C20 120.000 3.000
LZ9 C21 C20 H20 120.000 3.000
LZ9 C21 C20 C18 120.000 3.000
LZ9 H20 C20 C18 120.000 3.000
LZ9 C20 C18 F19 120.000 3.000
LZ9 C20 C18 C17 120.000 3.000
LZ9 F19 C18 C17 120.000 3.000
LZ9 C23 C17 C15 120.000 3.000
LZ9 C23 C17 C18 120.000 3.000
LZ9 C15 C17 C18 120.000 3.000
LZ9 C17 C15 O16 120.500 3.000
LZ9 C17 C15 N14 120.000 3.000
LZ9 O16 C15 N14 123.000 3.000
LZ9 C15 N14 H14 120.000 3.000
LZ9 C15 N14 C13 120.000 3.000
LZ9 H14 N14 C13 120.000 3.000
LZ9 N14 C13 C12 126.000 3.000
LZ9 N14 C13 C9 108.000 3.000
LZ9 C12 C13 C9 108.000 3.000
LZ9 C13 C12 H12 126.000 3.000
LZ9 C13 C12 N11 108.000 3.000
LZ9 H12 C12 N11 126.000 3.000
LZ9 C12 N11 H11 126.000 3.000
LZ9 C12 N11 N10 108.000 3.000
LZ9 H11 N11 N10 108.000 3.000
LZ9 N11 N10 C9 108.000 3.000
LZ9 C13 C9 C7 117.000 3.000
LZ9 C13 C9 N10 108.000 3.000
LZ9 C7 C9 N10 126.000 3.000
LZ9 C9 C7 O8 120.500 3.000
LZ9 C9 C7 N6 120.000 3.000
LZ9 O8 C7 N6 123.000 3.000
LZ9 C7 N6 H6 120.000 3.000
LZ9 C7 N6 C5 120.000 3.000
LZ9 H6 N6 C5 120.000 3.000
LZ9 N6 C5 C4 120.000 3.000
LZ9 N6 C5 C25 120.000 3.000
LZ9 C4 C5 C25 120.000 3.000
LZ9 C5 C4 H4 120.000 3.000
LZ9 C5 C4 C3 120.000 3.000
LZ9 H4 C4 C3 120.000 3.000
LZ9 C4 C3 H3 120.000 3.000
LZ9 C4 C3 C2 120.000 3.000
LZ9 H3 C3 C2 120.000 3.000
LZ9 C5 C25 H25 120.000 3.000
LZ9 C5 C25 C26 120.000 3.000
LZ9 H25 C25 C26 120.000 3.000
LZ9 C25 C26 H26 120.000 3.000
LZ9 C25 C26 C2 120.000 3.000
LZ9 H26 C26 C2 120.000 3.000
LZ9 C26 C2 F1 120.000 3.000
LZ9 C26 C2 C3 120.000 3.000
LZ9 F1 C2 C3 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
LZ9 CONST_1 F24 C23 C22 C21 180.000 0.000 0
LZ9 CONST_2 C23 C22 C21 C20 0.000 0.000 0
LZ9 CONST_3 C22 C21 C20 C18 0.000 0.000 0
LZ9 CONST_4 C21 C20 C18 F19 180.000 0.000 0
LZ9 CONST_5 F24 C23 C17 C15 0.000 0.000 0
LZ9 CONST_6 C23 C17 C18 C20 0.000 0.000 0
LZ9 var_1 C23 C17 C15 N14 65.283 20.000 1
LZ9 CONST_7 C17 C15 N14 C13 180.000 0.000 0
LZ9 var_2 C15 N14 C13 C9 174.839 20.000 1
LZ9 CONST_8 N14 C13 C12 N11 180.000 0.000 0
LZ9 CONST_9 C13 C12 N11 N10 0.000 0.000 0
LZ9 CONST_10 C12 N11 N10 C9 0.000 0.000 0
LZ9 CONST_11 N14 C13 C9 C7 0.000 0.000 0
LZ9 CONST_12 C13 C9 N10 N11 0.000 0.000 0
LZ9 var_3 C13 C9 C7 N6 -157.307 20.000 1
LZ9 CONST_13 C9 C7 N6 C5 180.000 0.000 0
LZ9 var_4 C7 N6 C5 C25 -60.758 20.000 1
LZ9 CONST_14 N6 C5 C4 C3 180.000 0.000 0
LZ9 CONST_15 C5 C4 C3 C2 0.000 0.000 0
LZ9 CONST_16 N6 C5 C25 C26 180.000 0.000 0
LZ9 CONST_17 C5 C25 C26 C2 0.000 0.000 0
LZ9 CONST_18 C25 C26 C2 F1 180.000 0.000 0
LZ9 CONST_19 C26 C2 C3 C4 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
LZ9 plan-1 C2 0.020
LZ9 plan-1 F1 0.020
LZ9 plan-1 C3 0.020
LZ9 plan-1 C26 0.020
LZ9 plan-1 C4 0.020
LZ9 plan-1 C5 0.020
LZ9 plan-1 C25 0.020
LZ9 plan-1 H3 0.020
LZ9 plan-1 H4 0.020
LZ9 plan-1 N6 0.020
LZ9 plan-1 H25 0.020
LZ9 plan-1 H26 0.020
LZ9 plan-1 H6 0.020
LZ9 plan-2 N6 0.020
LZ9 plan-2 C5 0.020
LZ9 plan-2 C7 0.020
LZ9 plan-2 H6 0.020
LZ9 plan-3 C7 0.020
LZ9 plan-3 N6 0.020
LZ9 plan-3 O8 0.020
LZ9 plan-3 C9 0.020
LZ9 plan-3 H6 0.020
LZ9 plan-4 C9 0.020
LZ9 plan-4 C7 0.020
LZ9 plan-4 N10 0.020
LZ9 plan-4 C13 0.020
LZ9 plan-4 N11 0.020
LZ9 plan-4 C12 0.020
LZ9 plan-4 H11 0.020
LZ9 plan-4 H12 0.020
LZ9 plan-4 N14 0.020
LZ9 plan-4 H14 0.020
LZ9 plan-5 N14 0.020
LZ9 plan-5 C13 0.020
LZ9 plan-5 C15 0.020
LZ9 plan-5 H14 0.020
LZ9 plan-6 C15 0.020
LZ9 plan-6 N14 0.020
LZ9 plan-6 O16 0.020
LZ9 plan-6 C17 0.020
LZ9 plan-6 H14 0.020
LZ9 plan-7 C17 0.020
LZ9 plan-7 C15 0.020
LZ9 plan-7 C18 0.020
LZ9 plan-7 C23 0.020
LZ9 plan-7 C20 0.020
LZ9 plan-7 C21 0.020
LZ9 plan-7 C22 0.020
LZ9 plan-7 F19 0.020
LZ9 plan-7 H20 0.020
LZ9 plan-7 H21 0.020
LZ9 plan-7 H22 0.020
LZ9 plan-7 F24 0.020
# ------------------------------------------------------
|
