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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
CIO CIO 'CILOMILAST ' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIO
#
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
CIO N22 N NS 0.000 0.000 0.000 0.000
CIO C21 C CSP 0.000 -0.846 -0.355 0.669
CIO C1 C CT 0.000 -1.943 -0.816 1.536
CIO C6 C CH2 0.000 -1.423 -0.998 2.963
CIO H61 H H 0.000 -2.237 -1.339 3.605
CIO H62 H H 0.000 -1.041 -0.045 3.335
CIO C5 C CH2 0.000 -0.299 -2.037 2.967
CIO H52 H H 0.000 0.072 -2.166 3.986
CIO H51 H H 0.000 0.515 -1.694 2.326
CIO C2 C CH2 0.000 -2.480 -2.149 1.016
CIO H21 H H 0.000 -2.853 -2.018 -0.002
CIO H22 H H 0.000 -3.293 -2.489 1.659
CIO C3 C CH2 0.000 -1.356 -3.188 1.019
CIO H31 H H 0.000 -0.543 -2.846 0.375
CIO H32 H H 0.000 -1.739 -4.139 0.645
CIO C4 C CH1 0.000 -0.835 -3.371 2.445
CIO H4 H H 0.000 -1.654 -3.714 3.092
CIO C23 C C 0.000 0.271 -4.394 2.450
CIO O24 O OC -0.500 1.415 -4.076 2.845
CIO O25 O OC -0.500 0.046 -5.560 2.059
CIO C7 C CR6 0.000 -3.049 0.207 1.532
CIO C20 C CR16 0.000 -3.675 0.539 0.346
CIO H20 H H 0.000 -3.369 0.068 -0.579
CIO C13 C CR6 0.000 -4.697 1.476 0.342
CIO C10 C CR6 0.000 -5.080 2.089 1.531
CIO O11 O O2 0.000 -6.078 3.013 1.530
CIO C12 C CH3 0.000 -6.240 3.447 2.882
CIO H123 H H 0.000 -6.495 2.618 3.491
CIO H122 H H 0.000 -5.334 3.873 3.228
CIO H121 H H 0.000 -7.012 4.171 2.931
CIO C9 C CR16 0.000 -4.448 1.750 2.716
CIO H9 H H 0.000 -4.747 2.222 3.644
CIO C8 C CR16 0.000 -3.434 0.811 2.715
CIO H8 H H 0.000 -2.940 0.547 3.642
CIO O14 O O2 0.000 -5.314 1.804 -0.824
CIO C15 C CH1 0.000 -4.809 0.918 -1.824
CIO H15 H H 0.000 -4.648 -0.080 -1.395
CIO C19 C CH2 0.000 -5.795 0.833 -3.002
CIO H191 H H 0.000 -6.667 1.466 -2.825
CIO H192 H H 0.000 -6.121 -0.197 -3.162
CIO C18 C CH2 0.000 -5.037 1.334 -4.248
CIO H181 H H 0.000 -5.212 2.396 -4.433
CIO H182 H H 0.000 -5.295 0.762 -5.141
CIO C17 C CH2 0.000 -3.546 1.108 -3.901
CIO H171 H H 0.000 -2.879 1.768 -4.460
CIO H172 H H 0.000 -3.233 0.072 -4.042
CIO C16 C CH2 0.000 -3.486 1.468 -2.396
CIO H162 H H 0.000 -3.438 2.546 -2.234
CIO H161 H H 0.000 -2.644 0.987 -1.893
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
CIO N22 n/a C21 START
CIO C21 N22 C1 .
CIO C1 C21 C7 .
CIO C6 C1 C5 .
CIO H61 C6 . .
CIO H62 C6 . .
CIO C5 C6 H51 .
CIO H52 C5 . .
CIO H51 C5 . .
CIO C2 C1 C3 .
CIO H21 C2 . .
CIO H22 C2 . .
CIO C3 C2 C4 .
CIO H31 C3 . .
CIO H32 C3 . .
CIO C4 C3 C23 .
CIO H4 C4 . .
CIO C23 C4 O25 .
CIO O24 C23 . .
CIO O25 C23 . .
CIO C7 C1 C20 .
CIO C20 C7 C13 .
CIO H20 C20 . .
CIO C13 C20 O14 .
CIO C10 C13 C9 .
CIO O11 C10 C12 .
CIO C12 O11 H121 .
CIO H123 C12 . .
CIO H122 C12 . .
CIO H121 C12 . .
CIO C9 C10 C8 .
CIO H9 C9 . .
CIO C8 C9 H8 .
CIO H8 C8 . .
CIO O14 C13 C15 .
CIO C15 O14 C19 .
CIO H15 C15 . .
CIO C19 C15 C18 .
CIO H191 C19 . .
CIO H192 C19 . .
CIO C18 C19 C17 .
CIO H181 C18 . .
CIO H182 C18 . .
CIO C17 C18 C16 .
CIO H171 C17 . .
CIO H172 C17 . .
CIO C16 C17 H161 .
CIO H162 C16 . .
CIO H161 C16 . END
CIO C4 C5 . ADD
CIO C7 C8 . ADD
CIO C15 C16 . 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
CIO O25 C23 deloc 1.250 0.020
CIO O24 C23 deloc 1.250 0.020
CIO C23 C4 single 1.500 0.020
CIO C4 C5 single 1.524 0.020
CIO C4 C3 single 1.524 0.020
CIO H4 C4 single 1.099 0.020
CIO C5 C6 single 1.524 0.020
CIO H51 C5 single 1.092 0.020
CIO H52 C5 single 1.092 0.020
CIO C6 C1 single 1.524 0.020
CIO H61 C6 single 1.092 0.020
CIO H62 C6 single 1.092 0.020
CIO C3 C2 single 1.524 0.020
CIO H31 C3 single 1.092 0.020
CIO H32 C3 single 1.092 0.020
CIO C2 C1 single 1.524 0.020
CIO H21 C2 single 1.092 0.020
CIO H22 C2 single 1.092 0.020
CIO C1 C21 single 1.470 0.020
CIO C7 C1 single 1.500 0.020
CIO C21 N22 triple 1.158 0.020
CIO C7 C8 double 1.390 0.020
CIO C20 C7 single 1.390 0.020
CIO C8 C9 single 1.390 0.020
CIO H8 C8 single 1.083 0.020
CIO C9 C10 double 1.390 0.020
CIO H9 C9 single 1.083 0.020
CIO O11 C10 single 1.370 0.020
CIO C10 C13 single 1.487 0.020
CIO C12 O11 single 1.426 0.020
CIO H121 C12 single 1.059 0.020
CIO H122 C12 single 1.059 0.020
CIO H123 C12 single 1.059 0.020
CIO C13 C20 double 1.390 0.020
CIO O14 C13 single 1.370 0.020
CIO H20 C20 single 1.083 0.020
CIO C15 O14 single 1.426 0.020
CIO C15 C16 single 1.524 0.020
CIO C19 C15 single 1.524 0.020
CIO H15 C15 single 1.099 0.020
CIO C16 C17 single 1.524 0.020
CIO H161 C16 single 1.092 0.020
CIO H162 C16 single 1.092 0.020
CIO C17 C18 single 1.524 0.020
CIO H171 C17 single 1.092 0.020
CIO H172 C17 single 1.092 0.020
CIO C18 C19 single 1.524 0.020
CIO H181 C18 single 1.092 0.020
CIO H182 C18 single 1.092 0.020
CIO H191 C19 single 1.092 0.020
CIO H192 C19 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
CIO N22 C21 C1 180.000 3.000
CIO C21 C1 C6 109.500 3.000
CIO C21 C1 C2 109.500 3.000
CIO C21 C1 C7 109.500 3.000
CIO C6 C1 C2 111.000 3.000
CIO C6 C1 C7 109.500 3.000
CIO C2 C1 C7 109.500 3.000
CIO C1 C6 H61 109.470 3.000
CIO C1 C6 H62 109.470 3.000
CIO C1 C6 C5 111.000 3.000
CIO H61 C6 H62 107.900 3.000
CIO H61 C6 C5 109.470 3.000
CIO H62 C6 C5 109.470 3.000
CIO C6 C5 H52 109.470 3.000
CIO C6 C5 H51 109.470 3.000
CIO C6 C5 C4 111.000 3.000
CIO H52 C5 H51 107.900 3.000
CIO H52 C5 C4 109.470 3.000
CIO H51 C5 C4 109.470 3.000
CIO C1 C2 H21 109.470 3.000
CIO C1 C2 H22 109.470 3.000
CIO C1 C2 C3 111.000 3.000
CIO H21 C2 H22 107.900 3.000
CIO H21 C2 C3 109.470 3.000
CIO H22 C2 C3 109.470 3.000
CIO C2 C3 H31 109.470 3.000
CIO C2 C3 H32 109.470 3.000
CIO C2 C3 C4 111.000 3.000
CIO H31 C3 H32 107.900 3.000
CIO H31 C3 C4 109.470 3.000
CIO H32 C3 C4 109.470 3.000
CIO C3 C4 H4 108.340 3.000
CIO C3 C4 C23 109.470 3.000
CIO C3 C4 C5 109.470 3.000
CIO H4 C4 C23 108.810 3.000
CIO H4 C4 C5 108.340 3.000
CIO C23 C4 C5 109.470 3.000
CIO C4 C23 O24 118.500 3.000
CIO C4 C23 O25 118.500 3.000
CIO O24 C23 O25 123.000 3.000
CIO C1 C7 C20 120.000 3.000
CIO C1 C7 C8 120.000 3.000
CIO C20 C7 C8 120.000 3.000
CIO C7 C20 H20 120.000 3.000
CIO C7 C20 C13 120.000 3.000
CIO H20 C20 C13 120.000 3.000
CIO C20 C13 C10 120.000 3.000
CIO C20 C13 O14 120.000 3.000
CIO C10 C13 O14 120.000 3.000
CIO C13 C10 O11 120.000 3.000
CIO C13 C10 C9 120.000 3.000
CIO O11 C10 C9 120.000 3.000
CIO C10 O11 C12 120.000 3.000
CIO O11 C12 H123 109.470 3.000
CIO O11 C12 H122 109.470 3.000
CIO O11 C12 H121 109.470 3.000
CIO H123 C12 H122 109.470 3.000
CIO H123 C12 H121 109.470 3.000
CIO H122 C12 H121 109.470 3.000
CIO C10 C9 H9 120.000 3.000
CIO C10 C9 C8 120.000 3.000
CIO H9 C9 C8 120.000 3.000
CIO C9 C8 H8 120.000 3.000
CIO C9 C8 C7 120.000 3.000
CIO H8 C8 C7 120.000 3.000
CIO C13 O14 C15 120.000 3.000
CIO O14 C15 H15 109.470 3.000
CIO O14 C15 C19 109.470 3.000
CIO O14 C15 C16 109.470 3.000
CIO H15 C15 C19 108.340 3.000
CIO H15 C15 C16 108.340 3.000
CIO C19 C15 C16 109.470 3.000
CIO C15 C19 H191 109.470 3.000
CIO C15 C19 H192 109.470 3.000
CIO C15 C19 C18 111.000 3.000
CIO H191 C19 H192 107.900 3.000
CIO H191 C19 C18 109.470 3.000
CIO H192 C19 C18 109.470 3.000
CIO C19 C18 H181 109.470 3.000
CIO C19 C18 H182 109.470 3.000
CIO C19 C18 C17 111.000 3.000
CIO H181 C18 H182 107.900 3.000
CIO H181 C18 C17 109.470 3.000
CIO H182 C18 C17 109.470 3.000
CIO C18 C17 H171 109.470 3.000
CIO C18 C17 H172 109.470 3.000
CIO C18 C17 C16 111.000 3.000
CIO H171 C17 H172 107.900 3.000
CIO H171 C17 C16 109.470 3.000
CIO H172 C17 C16 109.470 3.000
CIO C17 C16 H162 109.470 3.000
CIO C17 C16 H161 109.470 3.000
CIO C17 C16 C15 111.000 3.000
CIO H162 C16 H161 107.900 3.000
CIO H162 C16 C15 109.470 3.000
CIO H161 C16 C15 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
CIO var_1 N22 C21 C1 C7 -60.144 20.000 1
CIO var_2 C21 C1 C6 C5 -60.000 20.000 1
CIO var_3 C1 C6 C5 C4 -60.000 20.000 3
CIO var_4 C21 C1 C2 C3 60.000 20.000 1
CIO var_5 C1 C2 C3 C4 60.000 20.000 3
CIO var_6 C2 C3 C4 C23 180.000 20.000 3
CIO var_7 C3 C4 C5 C6 60.000 20.000 3
CIO var_8 C3 C4 C23 O25 -59.974 20.000 3
CIO var_9 C21 C1 C7 C20 60.004 20.000 1
CIO CONST_1 C1 C7 C8 C9 180.000 0.000 0
CIO CONST_2 C1 C7 C20 C13 180.000 0.000 0
CIO CONST_3 C7 C20 C13 O14 180.000 0.000 0
CIO CONST_4 C20 C13 C10 C9 0.000 0.000 0
CIO var_10 C13 C10 O11 C12 179.708 20.000 1
CIO var_11 C10 O11 C12 H121 -179.944 20.000 1
CIO CONST_5 C13 C10 C9 C8 0.000 0.000 0
CIO CONST_6 C10 C9 C8 C7 0.000 0.000 0
CIO var_12 C20 C13 O14 C15 6.636 20.000 1
CIO var_13 C13 O14 C15 C19 158.221 20.000 1
CIO var_14 O14 C15 C16 C17 -150.000 20.000 3
CIO var_15 O14 C15 C19 C18 120.000 20.000 3
CIO var_16 C15 C19 C18 C17 30.000 20.000 3
CIO var_17 C19 C18 C17 C16 -30.000 20.000 3
CIO var_18 C18 C17 C16 C15 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
CIO chir_01 C4 C23 C5 C3 negativ
CIO chir_02 C1 C6 C2 C21 positiv
CIO chir_03 C15 O14 C16 C19 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
CIO plan-1 C23 0.020
CIO plan-1 O25 0.020
CIO plan-1 O24 0.020
CIO plan-1 C4 0.020
CIO plan-2 C7 0.020
CIO plan-2 C1 0.020
CIO plan-2 C8 0.020
CIO plan-2 C20 0.020
CIO plan-2 C9 0.020
CIO plan-2 C10 0.020
CIO plan-2 C13 0.020
CIO plan-2 H8 0.020
CIO plan-2 H9 0.020
CIO plan-2 O11 0.020
CIO plan-2 O14 0.020
CIO plan-2 H20 0.020
# ------------------------------------------------------
|
