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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
LZE LZE '4-{[(2,6-dichlorophenyl)carbonyl]ami' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZE
#
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
LZE CL7 CL CL 0.000 0.000 0.000 0.000
LZE C18 C CR6 0.000 -0.521 0.891 -1.379
LZE C20 C CR16 0.000 -1.286 2.046 -1.203
LZE H20 H H 0.000 -1.547 2.379 -0.206
LZE C21 C CR16 0.000 -1.710 2.762 -2.308
LZE H21 H H 0.000 -2.320 3.648 -2.181
LZE C22 C CR16 0.000 -1.352 2.340 -3.576
LZE H22 H H 0.000 -1.663 2.906 -4.445
LZE C23 C CR6 0.000 -0.591 1.188 -3.728
LZE CL1 CL CL 0.000 -0.191 0.650 -5.315
LZE C17 C CR6 0.000 -0.178 0.448 -2.633
LZE C15 C C 0.000 0.674 -0.769 -2.801
LZE O16 O O 0.000 0.268 -1.889 -2.491
LZE N14 N NH1 0.000 1.925 -0.548 -3.250
LZE H14 H H 0.000 2.205 0.412 -3.392
LZE C13 C CR5 0.000 2.862 -1.540 -3.534
LZE C12 C CR15 0.000 2.863 -2.889 -3.250
LZE H12 H H 0.000 2.097 -3.431 -2.708
LZE N11 N NR15 0.000 4.005 -3.414 -3.778
LZE H11 H H 0.000 4.266 -4.420 -3.729
LZE N10 N NRD5 0.000 4.756 -2.454 -4.375
LZE C9 C CR5 0.000 4.034 -1.301 -4.227
LZE C7 C C 0.000 4.454 0.008 -4.743
LZE O8 O O 0.000 3.858 1.041 -4.392
LZE N6 N NH1 0.000 5.505 0.006 -5.604
LZE H6 H H 0.000 5.994 -0.861 -5.771
LZE C5 C CH1 0.000 5.955 1.211 -6.297
LZE H5 H H 0.000 5.667 2.080 -5.689
LZE C25 C CH2 0.000 5.284 1.348 -7.665
LZE H252 H H 0.000 4.201 1.387 -7.529
LZE H251 H H 0.000 5.541 0.482 -8.278
LZE C4 C CH2 0.000 7.481 1.227 -6.454
LZE H4C1 H H 0.000 7.789 0.361 -7.044
LZE H4C2 H H 0.000 7.942 1.176 -5.466
LZE C3 C CH2 0.000 7.926 2.508 -7.159
LZE H3C1 H H 0.000 9.007 2.473 -7.307
LZE H3C2 H H 0.000 7.673 3.364 -6.529
LZE N24 N NH1 0.000 7.245 2.642 -8.480
LZE H24 H H 0.000 7.736 2.732 -9.358
LZE C26 C CH2 0.000 5.760 2.627 -8.360
LZE H262 H H 0.000 5.325 2.683 -9.360
LZE H261 H H 0.000 5.445 3.497 -7.779
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
LZE CL7 n/a C18 START
LZE C18 CL7 C20 .
LZE C20 C18 C21 .
LZE H20 C20 . .
LZE C21 C20 C22 .
LZE H21 C21 . .
LZE C22 C21 C23 .
LZE H22 C22 . .
LZE C23 C22 C17 .
LZE CL1 C23 . .
LZE C17 C23 C15 .
LZE C15 C17 N14 .
LZE O16 C15 . .
LZE N14 C15 C13 .
LZE H14 N14 . .
LZE C13 N14 C9 .
LZE C12 C13 N11 .
LZE H12 C12 . .
LZE N11 C12 N10 .
LZE H11 N11 . .
LZE N10 N11 . .
LZE C9 C13 C7 .
LZE C7 C9 N6 .
LZE O8 C7 . .
LZE N6 C7 C5 .
LZE H6 N6 . .
LZE C5 N6 C4 .
LZE H5 C5 . .
LZE C25 C5 H251 .
LZE H252 C25 . .
LZE H251 C25 . .
LZE C4 C5 C3 .
LZE H4C1 C4 . .
LZE H4C2 C4 . .
LZE C3 C4 N24 .
LZE H3C1 C3 . .
LZE H3C2 C3 . .
LZE N24 C3 C26 .
LZE H24 N24 . .
LZE C26 N24 H261 .
LZE H262 C26 . .
LZE H261 C26 . END
LZE C26 C25 . ADD
LZE C9 N10 . ADD
LZE 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
LZE C26 C25 single 1.524 0.020
LZE C26 N24 single 1.450 0.020
LZE C25 C5 single 1.524 0.020
LZE C5 N6 single 1.450 0.020
LZE C4 C5 single 1.524 0.020
LZE N6 C7 single 1.330 0.020
LZE O8 C7 double 1.220 0.020
LZE C7 C9 single 1.490 0.020
LZE C9 N10 double 1.350 0.020
LZE C9 C13 single 1.490 0.020
LZE N10 N11 single 1.402 0.020
LZE N11 C12 single 1.350 0.020
LZE C12 C13 double 1.387 0.020
LZE C13 N14 single 1.350 0.020
LZE N14 C15 single 1.330 0.020
LZE O16 C15 double 1.220 0.020
LZE C15 C17 single 1.500 0.020
LZE C17 C18 single 1.487 0.020
LZE C17 C23 double 1.487 0.020
LZE C20 C18 double 1.390 0.020
LZE C18 CL7 single 1.795 0.020
LZE C21 C20 single 1.390 0.020
LZE C22 C21 double 1.390 0.020
LZE C23 C22 single 1.390 0.020
LZE CL1 C23 single 1.795 0.020
LZE C3 C4 single 1.524 0.020
LZE N24 C3 single 1.450 0.020
LZE H261 C26 single 1.092 0.020
LZE H262 C26 single 1.092 0.020
LZE H251 C25 single 1.092 0.020
LZE H252 C25 single 1.092 0.020
LZE H24 N24 single 1.010 0.020
LZE H5 C5 single 1.099 0.020
LZE H6 N6 single 1.010 0.020
LZE H4C1 C4 single 1.092 0.020
LZE H4C2 C4 single 1.092 0.020
LZE H11 N11 single 1.040 0.020
LZE H12 C12 single 1.083 0.020
LZE H14 N14 single 1.010 0.020
LZE H20 C20 single 1.083 0.020
LZE H21 C21 single 1.083 0.020
LZE H22 C22 single 1.083 0.020
LZE H3C1 C3 single 1.092 0.020
LZE H3C2 C3 single 1.092 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
LZE CL7 C18 C20 120.000 3.000
LZE CL7 C18 C17 120.000 3.000
LZE C20 C18 C17 120.000 3.000
LZE C18 C20 H20 120.000 3.000
LZE C18 C20 C21 120.000 3.000
LZE H20 C20 C21 120.000 3.000
LZE C20 C21 H21 120.000 3.000
LZE C20 C21 C22 120.000 3.000
LZE H21 C21 C22 120.000 3.000
LZE C21 C22 H22 120.000 3.000
LZE C21 C22 C23 120.000 3.000
LZE H22 C22 C23 120.000 3.000
LZE C22 C23 CL1 120.000 3.000
LZE C22 C23 C17 120.000 3.000
LZE CL1 C23 C17 120.000 3.000
LZE C23 C17 C15 120.000 3.000
LZE C23 C17 C18 120.000 3.000
LZE C15 C17 C18 120.000 3.000
LZE C17 C15 O16 120.500 3.000
LZE C17 C15 N14 120.000 3.000
LZE O16 C15 N14 123.000 3.000
LZE C15 N14 H14 120.000 3.000
LZE C15 N14 C13 120.000 3.000
LZE H14 N14 C13 120.000 3.000
LZE N14 C13 C12 126.000 3.000
LZE N14 C13 C9 108.000 3.000
LZE C12 C13 C9 108.000 3.000
LZE C13 C12 H12 126.000 3.000
LZE C13 C12 N11 108.000 3.000
LZE H12 C12 N11 126.000 3.000
LZE C12 N11 H11 126.000 3.000
LZE C12 N11 N10 108.000 3.000
LZE H11 N11 N10 108.000 3.000
LZE N11 N10 C9 108.000 3.000
LZE C13 C9 C7 117.000 3.000
LZE C13 C9 N10 108.000 3.000
LZE C7 C9 N10 126.000 3.000
LZE C9 C7 O8 120.500 3.000
LZE C9 C7 N6 120.000 3.000
LZE O8 C7 N6 123.000 3.000
LZE C7 N6 H6 120.000 3.000
LZE C7 N6 C5 121.500 3.000
LZE H6 N6 C5 118.500 3.000
LZE N6 C5 H5 108.550 3.000
LZE N6 C5 C25 110.000 3.000
LZE N6 C5 C4 110.000 3.000
LZE H5 C5 C25 108.340 3.000
LZE H5 C5 C4 108.340 3.000
LZE C25 C5 C4 109.470 3.000
LZE C5 C25 H252 109.470 3.000
LZE C5 C25 H251 109.470 3.000
LZE C5 C25 C26 111.000 3.000
LZE H252 C25 H251 107.900 3.000
LZE H252 C25 C26 109.470 3.000
LZE H251 C25 C26 109.470 3.000
LZE C5 C4 H4C1 109.470 3.000
LZE C5 C4 H4C2 109.470 3.000
LZE C5 C4 C3 111.000 3.000
LZE H4C1 C4 H4C2 107.900 3.000
LZE H4C1 C4 C3 109.470 3.000
LZE H4C2 C4 C3 109.470 3.000
LZE C4 C3 H3C1 109.470 3.000
LZE C4 C3 H3C2 109.470 3.000
LZE C4 C3 N24 112.000 3.000
LZE H3C1 C3 H3C2 107.900 3.000
LZE H3C1 C3 N24 109.470 3.000
LZE H3C2 C3 N24 109.470 3.000
LZE C3 N24 H24 118.500 3.000
LZE C3 N24 C26 120.000 3.000
LZE H24 N24 C26 118.500 3.000
LZE N24 C26 H262 109.470 3.000
LZE N24 C26 H261 109.470 3.000
LZE N24 C26 C25 112.000 3.000
LZE H262 C26 H261 107.900 3.000
LZE H262 C26 C25 109.470 3.000
LZE H261 C26 C25 109.470 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
LZE CONST_1 CL7 C18 C20 C21 180.000 0.000 0
LZE CONST_2 C18 C20 C21 C22 0.000 0.000 0
LZE CONST_3 C20 C21 C22 C23 0.000 0.000 0
LZE CONST_4 C21 C22 C23 C17 0.000 0.000 0
LZE CONST_5 C22 C23 C17 C15 180.000 0.000 0
LZE CONST_6 C23 C17 C18 CL7 180.000 0.000 0
LZE var_1 C23 C17 C15 N14 67.269 20.000 1
LZE CONST_7 C17 C15 N14 C13 180.000 0.000 0
LZE var_2 C15 N14 C13 C9 167.232 20.000 1
LZE CONST_8 N14 C13 C12 N11 180.000 0.000 0
LZE CONST_9 C13 C12 N11 N10 0.000 0.000 0
LZE CONST_10 C12 N11 N10 C9 0.000 0.000 0
LZE CONST_11 N14 C13 C9 C7 0.000 0.000 0
LZE CONST_12 C13 C9 N10 N11 0.000 0.000 0
LZE var_3 C13 C9 C7 N6 -168.293 20.000 1
LZE CONST_13 C9 C7 N6 C5 180.000 0.000 0
LZE var_4 C7 N6 C5 C4 144.414 20.000 3
LZE var_5 N6 C5 C25 C26 180.000 20.000 3
LZE var_6 N6 C5 C4 C3 180.000 20.000 3
LZE var_7 C5 C4 C3 N24 -60.000 20.000 3
LZE var_8 C4 C3 N24 C26 60.000 20.000 3
LZE var_9 C3 N24 C26 C25 -60.000 20.000 3
LZE var_10 N24 C26 C25 C5 60.000 20.000 3
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
LZE chir_01 C5 C25 N6 C4 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
LZE plan-1 N6 0.020
LZE plan-1 C5 0.020
LZE plan-1 C7 0.020
LZE plan-1 H6 0.020
LZE plan-2 C7 0.020
LZE plan-2 N6 0.020
LZE plan-2 O8 0.020
LZE plan-2 C9 0.020
LZE plan-2 H6 0.020
LZE plan-3 C9 0.020
LZE plan-3 C7 0.020
LZE plan-3 N10 0.020
LZE plan-3 C13 0.020
LZE plan-3 N11 0.020
LZE plan-3 C12 0.020
LZE plan-3 H11 0.020
LZE plan-3 H12 0.020
LZE plan-3 N14 0.020
LZE plan-3 H14 0.020
LZE plan-4 N14 0.020
LZE plan-4 C13 0.020
LZE plan-4 C15 0.020
LZE plan-4 H14 0.020
LZE plan-5 C15 0.020
LZE plan-5 N14 0.020
LZE plan-5 O16 0.020
LZE plan-5 C17 0.020
LZE plan-5 H14 0.020
LZE plan-6 C17 0.020
LZE plan-6 C15 0.020
LZE plan-6 C18 0.020
LZE plan-6 C23 0.020
LZE plan-6 C20 0.020
LZE plan-6 C21 0.020
LZE plan-6 C22 0.020
LZE plan-6 CL7 0.020
LZE plan-6 H20 0.020
LZE plan-6 H21 0.020
LZE plan-6 H22 0.020
LZE plan-6 CL1 0.020
LZE plan-7 N24 0.020
LZE plan-7 C26 0.020
LZE plan-7 C3 0.020
LZE plan-7 H24 0.020
# ------------------------------------------------------
|
