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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
LZ8 LZ8 'N-(4-FLUOROPHENYL)-4-[(PHENYLCARBONY' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZ8
#
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
LZ8 O16 O O 0.000 0.000 0.000 0.000
LZ8 C15 C C 0.000 -1.046 -0.618 -0.010
LZ8 C17 C CR6 0.000 -1.034 -2.096 -0.003
LZ8 C23 C CR16 0.000 -2.234 -2.807 -0.009
LZ8 H23 H H 0.000 -3.179 -2.278 -0.013
LZ8 C22 C CR16 0.000 -2.214 -4.187 -0.009
LZ8 H22 H H 0.000 -3.145 -4.740 -0.023
LZ8 C21 C CR16 0.000 -1.009 -4.865 0.009
LZ8 H21 H H 0.000 -0.999 -5.948 0.013
LZ8 C20 C CR16 0.000 0.185 -4.165 0.020
LZ8 H20 H H 0.000 1.126 -4.701 0.034
LZ8 C18 C CR16 0.000 0.180 -2.785 0.014
LZ8 H18 H H 0.000 1.115 -2.239 0.023
LZ8 N14 N NH1 0.000 -2.220 0.046 -0.027
LZ8 H14 H H 0.000 -3.090 -0.467 -0.034
LZ8 C13 C CR5 0.000 -2.233 1.449 -0.033
LZ8 C12 C CR15 0.000 -1.158 2.282 -0.027
LZ8 H12 H H 0.000 -0.116 1.989 -0.019
LZ8 N11 N NR15 0.000 -1.640 3.552 -0.031
LZ8 H11 H H 0.000 -1.053 4.410 -0.024
LZ8 N10 N NRD5 0.000 -2.924 3.539 -0.044
LZ8 C9 C CR5 0.000 -3.369 2.298 -0.051
LZ8 C7 C C 0.000 -4.781 1.873 -0.065
LZ8 O8 O O 0.000 -5.060 0.689 -0.069
LZ8 N6 N NH1 0.000 -5.763 2.796 -0.075
LZ8 H6 H H 0.000 -5.533 3.777 -0.142
LZ8 C5 C CR6 0.000 -7.102 2.396 0.009
LZ8 C4 C CR16 0.000 -7.513 1.216 -0.597
LZ8 H4 H H 0.000 -6.798 0.605 -1.134
LZ8 C3 C CR16 0.000 -8.835 0.823 -0.514
LZ8 H3 H H 0.000 -9.156 -0.096 -0.987
LZ8 C25 C CR16 0.000 -8.020 3.177 0.696
LZ8 H25 H H 0.000 -7.699 4.096 1.173
LZ8 C26 C CR16 0.000 -9.342 2.784 0.773
LZ8 H26 H H 0.000 -10.060 3.397 1.303
LZ8 C2 C CR6 0.000 -9.748 1.604 0.173
LZ8 F1 F F 0.000 -11.041 1.217 0.253
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
LZ8 O16 n/a C15 START
LZ8 C15 O16 N14 .
LZ8 C17 C15 C23 .
LZ8 C23 C17 C22 .
LZ8 H23 C23 . .
LZ8 C22 C23 C21 .
LZ8 H22 C22 . .
LZ8 C21 C22 C20 .
LZ8 H21 C21 . .
LZ8 C20 C21 C18 .
LZ8 H20 C20 . .
LZ8 C18 C20 H18 .
LZ8 H18 C18 . .
LZ8 N14 C15 C13 .
LZ8 H14 N14 . .
LZ8 C13 N14 C9 .
LZ8 C12 C13 N11 .
LZ8 H12 C12 . .
LZ8 N11 C12 N10 .
LZ8 H11 N11 . .
LZ8 N10 N11 . .
LZ8 C9 C13 C7 .
LZ8 C7 C9 N6 .
LZ8 O8 C7 . .
LZ8 N6 C7 C5 .
LZ8 H6 N6 . .
LZ8 C5 N6 C25 .
LZ8 C4 C5 C3 .
LZ8 H4 C4 . .
LZ8 C3 C4 H3 .
LZ8 H3 C3 . .
LZ8 C25 C5 C26 .
LZ8 H25 C25 . .
LZ8 C26 C25 C2 .
LZ8 H26 C26 . .
LZ8 C2 C26 F1 .
LZ8 F1 C2 . END
LZ8 C2 C3 . ADD
LZ8 C9 N10 . ADD
LZ8 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
LZ8 F1 C2 single 1.345 0.020
LZ8 C2 C3 single 1.390 0.020
LZ8 C2 C26 double 1.390 0.020
LZ8 C3 C4 double 1.390 0.020
LZ8 C4 C5 single 1.390 0.020
LZ8 C5 N6 single 1.350 0.020
LZ8 C25 C5 double 1.390 0.020
LZ8 N6 C7 single 1.330 0.020
LZ8 O8 C7 double 1.220 0.020
LZ8 C7 C9 single 1.490 0.020
LZ8 C9 N10 double 1.350 0.020
LZ8 C9 C13 single 1.490 0.020
LZ8 N10 N11 single 1.402 0.020
LZ8 N11 C12 single 1.350 0.020
LZ8 C12 C13 double 1.387 0.020
LZ8 C13 N14 single 1.350 0.020
LZ8 N14 C15 single 1.330 0.020
LZ8 C15 O16 double 1.220 0.020
LZ8 C17 C15 single 1.500 0.020
LZ8 C17 C18 single 1.390 0.020
LZ8 C23 C17 double 1.390 0.020
LZ8 C18 C20 double 1.390 0.020
LZ8 C20 C21 single 1.390 0.020
LZ8 C21 C22 double 1.390 0.020
LZ8 C22 C23 single 1.390 0.020
LZ8 C26 C25 single 1.390 0.020
LZ8 H3 C3 single 1.083 0.020
LZ8 H26 C26 single 1.083 0.020
LZ8 H4 C4 single 1.083 0.020
LZ8 H6 N6 single 1.010 0.020
LZ8 H25 C25 single 1.083 0.020
LZ8 H11 N11 single 1.040 0.020
LZ8 H14 N14 single 1.010 0.020
LZ8 H12 C12 single 1.083 0.020
LZ8 H18 C18 single 1.083 0.020
LZ8 H23 C23 single 1.083 0.020
LZ8 H20 C20 single 1.083 0.020
LZ8 H21 C21 single 1.083 0.020
LZ8 H22 C22 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
LZ8 O16 C15 C17 120.500 3.000
LZ8 O16 C15 N14 123.000 3.000
LZ8 C17 C15 N14 120.000 3.000
LZ8 C15 C17 C23 120.000 3.000
LZ8 C15 C17 C18 120.000 3.000
LZ8 C23 C17 C18 120.000 3.000
LZ8 C17 C23 H23 120.000 3.000
LZ8 C17 C23 C22 120.000 3.000
LZ8 H23 C23 C22 120.000 3.000
LZ8 C23 C22 H22 120.000 3.000
LZ8 C23 C22 C21 120.000 3.000
LZ8 H22 C22 C21 120.000 3.000
LZ8 C22 C21 H21 120.000 3.000
LZ8 C22 C21 C20 120.000 3.000
LZ8 H21 C21 C20 120.000 3.000
LZ8 C21 C20 H20 120.000 3.000
LZ8 C21 C20 C18 120.000 3.000
LZ8 H20 C20 C18 120.000 3.000
LZ8 C20 C18 H18 120.000 3.000
LZ8 C20 C18 C17 120.000 3.000
LZ8 H18 C18 C17 120.000 3.000
LZ8 C15 N14 H14 120.000 3.000
LZ8 C15 N14 C13 120.000 3.000
LZ8 H14 N14 C13 120.000 3.000
LZ8 N14 C13 C12 126.000 3.000
LZ8 N14 C13 C9 108.000 3.000
LZ8 C12 C13 C9 108.000 3.000
LZ8 C13 C12 H12 126.000 3.000
LZ8 C13 C12 N11 108.000 3.000
LZ8 H12 C12 N11 126.000 3.000
LZ8 C12 N11 H11 126.000 3.000
LZ8 C12 N11 N10 108.000 3.000
LZ8 H11 N11 N10 108.000 3.000
LZ8 N11 N10 C9 108.000 3.000
LZ8 C13 C9 C7 117.000 3.000
LZ8 C13 C9 N10 108.000 3.000
LZ8 C7 C9 N10 126.000 3.000
LZ8 C9 C7 O8 120.500 3.000
LZ8 C9 C7 N6 120.000 3.000
LZ8 O8 C7 N6 123.000 3.000
LZ8 C7 N6 H6 120.000 3.000
LZ8 C7 N6 C5 120.000 3.000
LZ8 H6 N6 C5 120.000 3.000
LZ8 N6 C5 C4 120.000 3.000
LZ8 N6 C5 C25 120.000 3.000
LZ8 C4 C5 C25 120.000 3.000
LZ8 C5 C4 H4 120.000 3.000
LZ8 C5 C4 C3 120.000 3.000
LZ8 H4 C4 C3 120.000 3.000
LZ8 C4 C3 H3 120.000 3.000
LZ8 C4 C3 C2 120.000 3.000
LZ8 H3 C3 C2 120.000 3.000
LZ8 C5 C25 H25 120.000 3.000
LZ8 C5 C25 C26 120.000 3.000
LZ8 H25 C25 C26 120.000 3.000
LZ8 C25 C26 H26 120.000 3.000
LZ8 C25 C26 C2 120.000 3.000
LZ8 H26 C26 C2 120.000 3.000
LZ8 C26 C2 F1 120.000 3.000
LZ8 C26 C2 C3 120.000 3.000
LZ8 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
LZ8 var_1 O16 C15 C17 C23 179.706 20.000 1
LZ8 CONST_1 C15 C17 C18 C20 180.000 0.000 0
LZ8 CONST_2 C15 C17 C23 C22 180.000 0.000 0
LZ8 CONST_3 C17 C23 C22 C21 0.000 0.000 0
LZ8 CONST_4 C23 C22 C21 C20 0.000 0.000 0
LZ8 CONST_5 C22 C21 C20 C18 0.000 0.000 0
LZ8 CONST_6 C21 C20 C18 C17 0.000 0.000 0
LZ8 CONST_7 O16 C15 N14 C13 0.000 0.000 0
LZ8 var_2 C15 N14 C13 C9 179.972 20.000 1
LZ8 CONST_8 N14 C13 C12 N11 180.000 0.000 0
LZ8 CONST_9 C13 C12 N11 N10 0.000 0.000 0
LZ8 CONST_10 C12 N11 N10 C9 0.000 0.000 0
LZ8 CONST_11 N14 C13 C9 C7 0.000 0.000 0
LZ8 CONST_12 C13 C9 N10 N11 0.000 0.000 0
LZ8 var_3 C13 C9 C7 N6 179.674 20.000 1
LZ8 CONST_13 C9 C7 N6 C5 180.000 0.000 0
LZ8 var_4 C7 N6 C5 C25 144.956 20.000 1
LZ8 CONST_14 N6 C5 C4 C3 180.000 0.000 0
LZ8 CONST_15 C5 C4 C3 C2 0.000 0.000 0
LZ8 CONST_16 N6 C5 C25 C26 180.000 0.000 0
LZ8 CONST_17 C5 C25 C26 C2 0.000 0.000 0
LZ8 CONST_18 C25 C26 C2 F1 180.000 0.000 0
LZ8 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
LZ8 plan-1 C2 0.020
LZ8 plan-1 F1 0.020
LZ8 plan-1 C3 0.020
LZ8 plan-1 C26 0.020
LZ8 plan-1 C4 0.020
LZ8 plan-1 C5 0.020
LZ8 plan-1 C25 0.020
LZ8 plan-1 H3 0.020
LZ8 plan-1 H4 0.020
LZ8 plan-1 N6 0.020
LZ8 plan-1 H25 0.020
LZ8 plan-1 H26 0.020
LZ8 plan-1 H6 0.020
LZ8 plan-2 N6 0.020
LZ8 plan-2 C5 0.020
LZ8 plan-2 C7 0.020
LZ8 plan-2 H6 0.020
LZ8 plan-3 C7 0.020
LZ8 plan-3 N6 0.020
LZ8 plan-3 O8 0.020
LZ8 plan-3 C9 0.020
LZ8 plan-3 H6 0.020
LZ8 plan-4 C9 0.020
LZ8 plan-4 C7 0.020
LZ8 plan-4 N10 0.020
LZ8 plan-4 C13 0.020
LZ8 plan-4 N11 0.020
LZ8 plan-4 C12 0.020
LZ8 plan-4 H11 0.020
LZ8 plan-4 H12 0.020
LZ8 plan-4 N14 0.020
LZ8 plan-4 H14 0.020
LZ8 plan-5 N14 0.020
LZ8 plan-5 C13 0.020
LZ8 plan-5 C15 0.020
LZ8 plan-5 H14 0.020
LZ8 plan-6 C15 0.020
LZ8 plan-6 N14 0.020
LZ8 plan-6 O16 0.020
LZ8 plan-6 C17 0.020
LZ8 plan-6 H14 0.020
LZ8 plan-7 C17 0.020
LZ8 plan-7 C15 0.020
LZ8 plan-7 C18 0.020
LZ8 plan-7 C23 0.020
LZ8 plan-7 C20 0.020
LZ8 plan-7 C21 0.020
LZ8 plan-7 C22 0.020
LZ8 plan-7 H18 0.020
LZ8 plan-7 H20 0.020
LZ8 plan-7 H21 0.020
LZ8 plan-7 H22 0.020
LZ8 plan-7 H23 0.020
# ------------------------------------------------------
|
