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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
PIL PIL '3-(CYCLOPENTYLOXY)-N-(3,5-DICHLOROPY' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIL
#
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
PIL O17 O O 0.000 0.000 0.000 0.000
PIL C15 C C 0.000 -0.293 -0.170 1.166
PIL N16 N NH1 0.000 0.668 -0.457 2.067
PIL H16 H H 0.000 0.425 -0.599 3.037
PIL C18 C CR6 0.000 1.999 -0.558 1.659
PIL C19 C CR6 0.000 2.387 -1.504 0.711
PIL CL20 CL CL 0.000 1.217 -2.577 0.008
PIL C21 C CR16 0.000 3.712 -1.568 0.331
PIL H21 H H 0.000 4.021 -2.293 -0.411
PIL N22 N NRD6 0.000 4.608 -0.757 0.862
PIL C23 C CR16 0.000 4.282 0.147 1.765
PIL H23 H H 0.000 5.048 0.794 2.176
PIL C24 C CR6 0.000 2.976 0.279 2.194
PIL CL25 CL CL 0.000 2.558 1.472 3.384
PIL C14 C CR6 0.000 -1.699 -0.064 1.598
PIL C1 C CR16 0.000 -2.696 0.234 0.666
PIL H1 H H 0.000 -2.438 0.391 -0.374
PIL C2 C CR6 0.000 -4.013 0.329 1.073
PIL C9 C CR6 0.000 -4.343 0.137 2.414
PIL O10 O O2 0.000 -5.636 0.236 2.814
PIL C11 C CH3 0.000 -5.654 -0.014 4.221
PIL H113 H H 0.000 -5.274 -0.984 4.413
PIL H112 H H 0.000 -5.052 0.704 4.716
PIL H111 H H 0.000 -6.648 0.052 4.579
PIL C12 C CR16 0.000 -3.352 -0.159 3.340
PIL H12 H H 0.000 -3.613 -0.311 4.380
PIL C13 C CR16 0.000 -2.037 -0.260 2.940
PIL H13 H H 0.000 -1.266 -0.492 3.664
PIL O3 O O2 0.000 -4.986 0.618 0.169
PIL C4 C CH1 0.000 -4.369 0.608 -1.120
PIL H4 H H 0.000 -3.613 -0.188 -1.169
PIL C8 C CH2 0.000 -5.431 0.396 -2.212
PIL H81 H H 0.000 -6.426 0.300 -1.773
PIL H82 H H 0.000 -5.208 -0.495 -2.803
PIL C7 C CH2 0.000 -5.385 1.642 -3.120
PIL H71 H H 0.000 -6.123 2.391 -2.826
PIL H72 H H 0.000 -5.527 1.387 -4.173
PIL C6 C CH2 0.000 -3.959 2.211 -2.913
PIL H61 H H 0.000 -3.895 3.278 -3.132
PIL H62 H H 0.000 -3.203 1.675 -3.492
PIL C5 C CH2 0.000 -3.714 1.976 -1.401
PIL H52 H H 0.000 -4.191 2.743 -0.786
PIL H51 H H 0.000 -2.650 1.929 -1.161
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
PIL O17 n/a C15 START
PIL C15 O17 C14 .
PIL N16 C15 C18 .
PIL H16 N16 . .
PIL C18 N16 C24 .
PIL C19 C18 C21 .
PIL CL20 C19 . .
PIL C21 C19 N22 .
PIL H21 C21 . .
PIL N22 C21 C23 .
PIL C23 N22 H23 .
PIL H23 C23 . .
PIL C24 C18 CL25 .
PIL CL25 C24 . .
PIL C14 C15 C1 .
PIL C1 C14 C2 .
PIL H1 C1 . .
PIL C2 C1 O3 .
PIL C9 C2 C12 .
PIL O10 C9 C11 .
PIL C11 O10 H111 .
PIL H113 C11 . .
PIL H112 C11 . .
PIL H111 C11 . .
PIL C12 C9 C13 .
PIL H12 C12 . .
PIL C13 C12 H13 .
PIL H13 C13 . .
PIL O3 C2 C4 .
PIL C4 O3 C8 .
PIL H4 C4 . .
PIL C8 C4 C7 .
PIL H81 C8 . .
PIL H82 C8 . .
PIL C7 C8 C6 .
PIL H71 C7 . .
PIL H72 C7 . .
PIL C6 C7 C5 .
PIL H61 C6 . .
PIL H62 C6 . .
PIL C5 C6 H51 .
PIL H52 C5 . .
PIL H51 C5 . END
PIL C24 C23 . ADD
PIL C14 C13 . ADD
PIL C4 C5 . 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
PIL CL25 C24 single 1.795 0.020
PIL C24 C23 double 1.390 0.020
PIL C24 C18 single 1.487 0.020
PIL C23 N22 single 1.337 0.020
PIL H23 C23 single 1.083 0.020
PIL N22 C21 double 1.337 0.020
PIL C21 C19 single 1.390 0.020
PIL H21 C21 single 1.083 0.020
PIL CL20 C19 single 1.795 0.020
PIL C19 C18 double 1.487 0.020
PIL C18 N16 single 1.350 0.020
PIL N16 C15 single 1.330 0.020
PIL H16 N16 single 1.010 0.020
PIL C15 O17 double 1.220 0.020
PIL C14 C15 single 1.500 0.020
PIL C14 C13 double 1.390 0.020
PIL C1 C14 single 1.390 0.020
PIL C13 C12 single 1.390 0.020
PIL H13 C13 single 1.083 0.020
PIL C12 C9 double 1.390 0.020
PIL H12 C12 single 1.083 0.020
PIL O10 C9 single 1.370 0.020
PIL C9 C2 single 1.487 0.020
PIL C11 O10 single 1.426 0.020
PIL H111 C11 single 1.059 0.020
PIL H112 C11 single 1.059 0.020
PIL H113 C11 single 1.059 0.020
PIL C2 C1 double 1.390 0.020
PIL O3 C2 single 1.370 0.020
PIL H1 C1 single 1.083 0.020
PIL C4 O3 single 1.426 0.020
PIL C4 C5 single 1.524 0.020
PIL C8 C4 single 1.524 0.020
PIL H4 C4 single 1.099 0.020
PIL C5 C6 single 1.524 0.020
PIL H51 C5 single 1.092 0.020
PIL H52 C5 single 1.092 0.020
PIL C6 C7 single 1.524 0.020
PIL H61 C6 single 1.092 0.020
PIL H62 C6 single 1.092 0.020
PIL C7 C8 single 1.524 0.020
PIL H71 C7 single 1.092 0.020
PIL H72 C7 single 1.092 0.020
PIL H81 C8 single 1.092 0.020
PIL H82 C8 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
PIL O17 C15 N16 123.000 3.000
PIL O17 C15 C14 120.500 3.000
PIL N16 C15 C14 120.000 3.000
PIL C15 N16 H16 120.000 3.000
PIL C15 N16 C18 120.000 3.000
PIL H16 N16 C18 120.000 3.000
PIL N16 C18 C19 120.000 3.000
PIL N16 C18 C24 120.000 3.000
PIL C19 C18 C24 120.000 3.000
PIL C18 C19 CL20 120.000 3.000
PIL C18 C19 C21 120.000 3.000
PIL CL20 C19 C21 120.000 3.000
PIL C19 C21 H21 120.000 3.000
PIL C19 C21 N22 120.000 3.000
PIL H21 C21 N22 120.000 3.000
PIL C21 N22 C23 120.000 3.000
PIL N22 C23 H23 120.000 3.000
PIL N22 C23 C24 120.000 3.000
PIL H23 C23 C24 120.000 3.000
PIL C18 C24 CL25 120.000 3.000
PIL C18 C24 C23 120.000 3.000
PIL CL25 C24 C23 120.000 3.000
PIL C15 C14 C1 120.000 3.000
PIL C15 C14 C13 120.000 3.000
PIL C1 C14 C13 120.000 3.000
PIL C14 C1 H1 120.000 3.000
PIL C14 C1 C2 120.000 3.000
PIL H1 C1 C2 120.000 3.000
PIL C1 C2 C9 120.000 3.000
PIL C1 C2 O3 120.000 3.000
PIL C9 C2 O3 120.000 3.000
PIL C2 C9 O10 120.000 3.000
PIL C2 C9 C12 120.000 3.000
PIL O10 C9 C12 120.000 3.000
PIL C9 O10 C11 120.000 3.000
PIL O10 C11 H113 109.470 3.000
PIL O10 C11 H112 109.470 3.000
PIL O10 C11 H111 109.470 3.000
PIL H113 C11 H112 109.470 3.000
PIL H113 C11 H111 109.470 3.000
PIL H112 C11 H111 109.470 3.000
PIL C9 C12 H12 120.000 3.000
PIL C9 C12 C13 120.000 3.000
PIL H12 C12 C13 120.000 3.000
PIL C12 C13 H13 120.000 3.000
PIL C12 C13 C14 120.000 3.000
PIL H13 C13 C14 120.000 3.000
PIL C2 O3 C4 120.000 3.000
PIL O3 C4 H4 109.470 3.000
PIL O3 C4 C8 109.470 3.000
PIL O3 C4 C5 109.470 3.000
PIL H4 C4 C8 108.340 3.000
PIL H4 C4 C5 108.340 3.000
PIL C8 C4 C5 109.470 3.000
PIL C4 C8 H81 109.470 3.000
PIL C4 C8 H82 109.470 3.000
PIL C4 C8 C7 111.000 3.000
PIL H81 C8 H82 107.900 3.000
PIL H81 C8 C7 109.470 3.000
PIL H82 C8 C7 109.470 3.000
PIL C8 C7 H71 109.470 3.000
PIL C8 C7 H72 109.470 3.000
PIL C8 C7 C6 111.000 3.000
PIL H71 C7 H72 107.900 3.000
PIL H71 C7 C6 109.470 3.000
PIL H72 C7 C6 109.470 3.000
PIL C7 C6 H61 109.470 3.000
PIL C7 C6 H62 109.470 3.000
PIL C7 C6 C5 111.000 3.000
PIL H61 C6 H62 107.900 3.000
PIL H61 C6 C5 109.470 3.000
PIL H62 C6 C5 109.470 3.000
PIL C6 C5 H52 109.470 3.000
PIL C6 C5 H51 109.470 3.000
PIL C6 C5 C4 111.000 3.000
PIL H52 C5 H51 107.900 3.000
PIL H52 C5 C4 109.470 3.000
PIL H51 C5 C4 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
PIL CONST_1 O17 C15 N16 C18 0.000 0.000 0
PIL var_1 C15 N16 C18 C24 120.019 20.000 1
PIL CONST_2 N16 C18 C19 C21 180.000 0.000 0
PIL CONST_3 C18 C19 C21 N22 0.000 0.000 0
PIL CONST_4 C19 C21 N22 C23 0.000 0.000 0
PIL CONST_5 C21 N22 C23 C24 0.000 0.000 0
PIL CONST_6 N16 C18 C24 CL25 0.000 0.000 0
PIL CONST_7 C18 C24 C23 N22 0.000 0.000 0
PIL var_2 O17 C15 C14 C1 -0.039 20.000 1
PIL CONST_8 C15 C14 C13 C12 180.000 0.000 0
PIL CONST_9 C15 C14 C1 C2 180.000 0.000 0
PIL CONST_10 C14 C1 C2 O3 180.000 0.000 0
PIL CONST_11 C1 C2 C9 C12 0.000 0.000 0
PIL var_3 C2 C9 O10 C11 179.740 20.000 1
PIL var_4 C9 O10 C11 H111 -179.966 20.000 1
PIL CONST_12 C2 C9 C12 C13 0.000 0.000 0
PIL CONST_13 C9 C12 C13 C14 0.000 0.000 0
PIL var_5 C1 C2 O3 C4 6.774 20.000 1
PIL var_6 C2 O3 C4 C8 158.748 20.000 1
PIL var_7 O3 C4 C5 C6 -150.000 20.000 3
PIL var_8 O3 C4 C8 C7 120.000 20.000 3
PIL var_9 C4 C8 C7 C6 30.000 20.000 3
PIL var_10 C8 C7 C6 C5 -30.000 20.000 3
PIL var_11 C7 C6 C5 C4 30.000 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
PIL chir_01 C4 O3 C5 C8 positiv
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
PIL plan-1 C24 0.020
PIL plan-1 CL25 0.020
PIL plan-1 C23 0.020
PIL plan-1 C18 0.020
PIL plan-1 N22 0.020
PIL plan-1 C21 0.020
PIL plan-1 C19 0.020
PIL plan-1 H23 0.020
PIL plan-1 H21 0.020
PIL plan-1 CL20 0.020
PIL plan-1 N16 0.020
PIL plan-1 H16 0.020
PIL plan-2 N16 0.020
PIL plan-2 C18 0.020
PIL plan-2 C15 0.020
PIL plan-2 H16 0.020
PIL plan-3 C15 0.020
PIL plan-3 N16 0.020
PIL plan-3 O17 0.020
PIL plan-3 C14 0.020
PIL plan-3 H16 0.020
PIL plan-4 C14 0.020
PIL plan-4 C15 0.020
PIL plan-4 C13 0.020
PIL plan-4 C1 0.020
PIL plan-4 C12 0.020
PIL plan-4 C9 0.020
PIL plan-4 C2 0.020
PIL plan-4 H13 0.020
PIL plan-4 H12 0.020
PIL plan-4 O10 0.020
PIL plan-4 O3 0.020
PIL plan-4 H1 0.020
# ------------------------------------------------------
|
