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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
254 254 '"6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHY' non-polymer 56 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_254
#
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
254 O2 O OC -0.500 0.000 0.000 0.000
254 C1 C C 0.000 -0.821 0.502 0.799
254 O1 O OC -0.500 -0.414 1.171 1.775
254 C2 C CR6 0.000 -2.269 0.304 0.592
254 C11 C CR16 0.000 -3.174 0.861 1.480
254 H11 H H 0.000 -2.822 1.440 2.324
254 C10 C CR66 0.000 -4.548 0.670 1.278
254 C9 C CR16 0.000 -5.493 1.223 2.163
254 H9 H H 0.000 -5.162 1.806 3.014
254 C8 C CR16 0.000 -6.819 1.027 1.950
254 H8 H H 0.000 -7.540 1.456 2.634
254 C7 C CR6 0.000 -7.269 0.274 0.853
254 C6 C CR16 0.000 -6.365 -0.287 -0.032
254 H6 H H 0.000 -6.716 -0.873 -0.873
254 C5 C CR66 0.000 -4.991 -0.092 0.167
254 C4 C CR16 0.000 -4.047 -0.645 -0.719
254 H4 H H 0.000 -4.380 -1.228 -1.569
254 C3 C CR16 0.000 -2.721 -0.449 -0.507
254 H3 H H 0.000 -2.001 -0.878 -1.194
254 C12 C C 0.000 -8.721 0.075 0.644
254 N1 N N 0.000 -9.504 -0.125 1.665
254 O3 O OH1 0.000 -8.953 -0.279 2.960
254 HO3 H H 0.000 -9.663 -0.419 3.603
254 C13 C CR6 0.000 -9.283 0.104 -0.727
254 C14 C CR16 0.000 -10.545 -0.425 -0.978
254 H14 H H 0.000 -11.117 -0.860 -0.167
254 C15 C CR6 0.000 -11.075 -0.401 -2.260
254 C22 C CR16 0.000 -8.553 0.663 -1.774
254 H22 H H 0.000 -7.569 1.078 -1.592
254 C21 C CR16 0.000 -9.089 0.686 -3.041
254 H21 H H 0.000 -8.523 1.122 -3.855
254 C20 C CR6 0.000 -10.350 0.154 -3.289
254 C19 C CT 0.000 -10.871 0.223 -4.701
254 C25 C CH3 0.000 -9.744 -0.132 -5.673
254 H253 H H 0.000 -9.404 -1.116 -5.476
254 H252 H H 0.000 -10.103 -0.076 -6.668
254 H251 H H 0.000 -8.942 0.549 -5.549
254 C26 C CH3 0.000 -11.356 1.645 -4.991
254 H263 H H 0.000 -11.715 1.701 -5.987
254 H262 H H 0.000 -12.137 1.896 -4.321
254 H261 H H 0.000 -10.553 2.326 -4.868
254 C18 C CH2 0.000 -12.030 -0.752 -4.895
254 H181 H H 0.000 -11.664 -1.780 -4.846
254 H182 H H 0.000 -12.503 -0.581 -5.864
254 C17 C CH2 0.000 -13.051 -0.517 -3.776
254 H171 H H 0.000 -13.966 -1.078 -3.982
254 H172 H H 0.000 -13.286 0.546 -3.703
254 C16 C CT 0.000 -12.443 -0.998 -2.461
254 C24 C CH3 0.000 -12.328 -2.523 -2.486
254 H243 H H 0.000 -13.290 -2.949 -2.609
254 H242 H H 0.000 -11.706 -2.818 -3.292
254 H241 H H 0.000 -11.907 -2.862 -1.575
254 C23 C CH3 0.000 -13.352 -0.579 -1.303
254 H233 H H 0.000 -13.442 0.476 -1.287
254 H232 H H 0.000 -14.310 -1.012 -1.430
254 H231 H H 0.000 -12.935 -0.911 -0.387
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
254 O2 n/a C1 START
254 C1 O2 C2 .
254 O1 C1 . .
254 C2 C1 C11 .
254 C11 C2 C10 .
254 H11 C11 . .
254 C10 C11 C9 .
254 C9 C10 C8 .
254 H9 C9 . .
254 C8 C9 C7 .
254 H8 C8 . .
254 C7 C8 C12 .
254 C6 C7 C5 .
254 H6 C6 . .
254 C5 C6 C4 .
254 C4 C5 C3 .
254 H4 C4 . .
254 C3 C4 H3 .
254 H3 C3 . .
254 C12 C7 C13 .
254 N1 C12 O3 .
254 O3 N1 HO3 .
254 HO3 O3 . .
254 C13 C12 C22 .
254 C14 C13 C15 .
254 H14 C14 . .
254 C15 C14 . .
254 C22 C13 C21 .
254 H22 C22 . .
254 C21 C22 C20 .
254 H21 C21 . .
254 C20 C21 C19 .
254 C19 C20 C18 .
254 C25 C19 H251 .
254 H253 C25 . .
254 H252 C25 . .
254 H251 C25 . .
254 C26 C19 H261 .
254 H263 C26 . .
254 H262 C26 . .
254 H261 C26 . .
254 C18 C19 C17 .
254 H181 C18 . .
254 H182 C18 . .
254 C17 C18 C16 .
254 H171 C17 . .
254 H172 C17 . .
254 C16 C17 C23 .
254 C24 C16 H241 .
254 H243 C24 . .
254 H242 C24 . .
254 H241 C24 . .
254 C23 C16 H231 .
254 H233 C23 . .
254 H232 C23 . .
254 H231 C23 . END
254 C2 C3 . ADD
254 C5 C10 . ADD
254 C15 C16 . ADD
254 C15 C20 . 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
254 C2 C1 single 1.500 0.020
254 O1 C1 deloc 1.250 0.020
254 C1 O2 deloc 1.250 0.020
254 C2 C3 double 1.390 0.020
254 C11 C2 single 1.390 0.020
254 C3 C4 single 1.390 0.020
254 H3 C3 single 1.083 0.020
254 C4 C5 double 1.390 0.020
254 H4 C4 single 1.083 0.020
254 C5 C10 single 1.490 0.020
254 C5 C6 single 1.390 0.020
254 C10 C11 double 1.390 0.020
254 C9 C10 single 1.390 0.020
254 H11 C11 single 1.083 0.020
254 C15 C16 single 1.500 0.020
254 C15 C20 double 1.487 0.020
254 C15 C14 single 1.390 0.020
254 C16 C17 single 1.524 0.020
254 C23 C16 single 1.524 0.020
254 C24 C16 single 1.524 0.020
254 C17 C18 single 1.524 0.020
254 H171 C17 single 1.092 0.020
254 H172 C17 single 1.092 0.020
254 C18 C19 single 1.524 0.020
254 H181 C18 single 1.092 0.020
254 H182 C18 single 1.092 0.020
254 C19 C20 single 1.500 0.020
254 C25 C19 single 1.524 0.020
254 C26 C19 single 1.524 0.020
254 C20 C21 single 1.390 0.020
254 H231 C23 single 1.059 0.020
254 H232 C23 single 1.059 0.020
254 H233 C23 single 1.059 0.020
254 H241 C24 single 1.059 0.020
254 H242 C24 single 1.059 0.020
254 H243 C24 single 1.059 0.020
254 H251 C25 single 1.059 0.020
254 H252 C25 single 1.059 0.020
254 H253 C25 single 1.059 0.020
254 H261 C26 single 1.059 0.020
254 H262 C26 single 1.059 0.020
254 H263 C26 single 1.059 0.020
254 C6 C7 double 1.390 0.020
254 H6 C6 single 1.083 0.020
254 C7 C8 single 1.390 0.020
254 C12 C7 single 1.500 0.020
254 C8 C9 double 1.390 0.020
254 H8 C8 single 1.083 0.020
254 H9 C9 single 1.083 0.020
254 C14 C13 double 1.390 0.020
254 C22 C13 single 1.390 0.020
254 C13 C12 single 1.500 0.020
254 H14 C14 single 1.083 0.020
254 C21 C22 double 1.390 0.020
254 H21 C21 single 1.083 0.020
254 H22 C22 single 1.083 0.020
254 N1 C12 double 1.260 0.020
254 O3 N1 single 1.392 0.020
254 HO3 O3 single 0.967 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
254 O2 C1 O1 123.000 3.000
254 O2 C1 C2 120.000 3.000
254 O1 C1 C2 120.000 3.000
254 C1 C2 C11 120.000 3.000
254 C1 C2 C3 120.000 3.000
254 C11 C2 C3 120.000 3.000
254 C2 C11 H11 120.000 3.000
254 C2 C11 C10 120.000 3.000
254 H11 C11 C10 120.000 3.000
254 C11 C10 C9 120.000 3.000
254 C11 C10 C5 120.000 3.000
254 C9 C10 C5 120.000 3.000
254 C10 C9 H9 120.000 3.000
254 C10 C9 C8 120.000 3.000
254 H9 C9 C8 120.000 3.000
254 C9 C8 H8 120.000 3.000
254 C9 C8 C7 120.000 3.000
254 H8 C8 C7 120.000 3.000
254 C8 C7 C6 120.000 3.000
254 C8 C7 C12 120.000 3.000
254 C6 C7 C12 120.000 3.000
254 C7 C6 H6 120.000 3.000
254 C7 C6 C5 120.000 3.000
254 H6 C6 C5 120.000 3.000
254 C6 C5 C4 120.000 3.000
254 C6 C5 C10 120.000 3.000
254 C4 C5 C10 120.000 3.000
254 C5 C4 H4 120.000 3.000
254 C5 C4 C3 120.000 3.000
254 H4 C4 C3 120.000 3.000
254 C4 C3 H3 120.000 3.000
254 C4 C3 C2 120.000 3.000
254 H3 C3 C2 120.000 3.000
254 C7 C12 N1 120.000 3.000
254 C7 C12 C13 120.000 3.000
254 N1 C12 C13 120.000 3.000
254 C12 N1 O3 120.000 3.000
254 N1 O3 HO3 109.470 3.000
254 C12 C13 C14 120.000 3.000
254 C12 C13 C22 120.000 3.000
254 C14 C13 C22 120.000 3.000
254 C13 C14 H14 120.000 3.000
254 C13 C14 C15 120.000 3.000
254 H14 C14 C15 120.000 3.000
254 C14 C15 C16 120.000 3.000
254 C14 C15 C20 120.000 3.000
254 C16 C15 C20 120.000 3.000
254 C13 C22 H22 120.000 3.000
254 C13 C22 C21 120.000 3.000
254 H22 C22 C21 120.000 3.000
254 C22 C21 H21 120.000 3.000
254 C22 C21 C20 120.000 3.000
254 H21 C21 C20 120.000 3.000
254 C21 C20 C19 120.000 3.000
254 C21 C20 C15 120.000 3.000
254 C19 C20 C15 120.000 3.000
254 C20 C19 C25 109.500 3.000
254 C20 C19 C26 109.500 3.000
254 C20 C19 C18 109.500 3.000
254 C25 C19 C26 111.000 3.000
254 C25 C19 C18 111.000 3.000
254 C26 C19 C18 111.000 3.000
254 C19 C25 H253 109.470 3.000
254 C19 C25 H252 109.470 3.000
254 C19 C25 H251 109.470 3.000
254 H253 C25 H252 109.470 3.000
254 H253 C25 H251 109.470 3.000
254 H252 C25 H251 109.470 3.000
254 C19 C26 H263 109.470 3.000
254 C19 C26 H262 109.470 3.000
254 C19 C26 H261 109.470 3.000
254 H263 C26 H262 109.470 3.000
254 H263 C26 H261 109.470 3.000
254 H262 C26 H261 109.470 3.000
254 C19 C18 H181 109.470 3.000
254 C19 C18 H182 109.470 3.000
254 C19 C18 C17 111.000 3.000
254 H181 C18 H182 107.900 3.000
254 H181 C18 C17 109.470 3.000
254 H182 C18 C17 109.470 3.000
254 C18 C17 H171 109.470 3.000
254 C18 C17 H172 109.470 3.000
254 C18 C17 C16 111.000 3.000
254 H171 C17 H172 107.900 3.000
254 H171 C17 C16 109.470 3.000
254 H172 C17 C16 109.470 3.000
254 C17 C16 C24 111.000 3.000
254 C17 C16 C23 111.000 3.000
254 C17 C16 C15 109.500 3.000
254 C24 C16 C23 111.000 3.000
254 C24 C16 C15 109.500 3.000
254 C23 C16 C15 109.500 3.000
254 C16 C24 H243 109.470 3.000
254 C16 C24 H242 109.470 3.000
254 C16 C24 H241 109.470 3.000
254 H243 C24 H242 109.470 3.000
254 H243 C24 H241 109.470 3.000
254 H242 C24 H241 109.470 3.000
254 C16 C23 H233 109.470 3.000
254 C16 C23 H232 109.470 3.000
254 C16 C23 H231 109.470 3.000
254 H233 C23 H232 109.470 3.000
254 H233 C23 H231 109.470 3.000
254 H232 C23 H231 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
254 var_1 O2 C1 C2 C11 179.943 20.000 1
254 CONST_1 C1 C2 C3 C4 180.000 0.000 0
254 CONST_2 C1 C2 C11 C10 180.000 0.000 0
254 CONST_3 C2 C11 C10 C9 180.000 0.000 0
254 CONST_4 C11 C10 C9 C8 180.000 0.000 0
254 CONST_5 C10 C9 C8 C7 0.000 0.000 0
254 CONST_6 C9 C8 C7 C12 180.000 0.000 0
254 CONST_7 C8 C7 C6 C5 0.000 0.000 0
254 CONST_8 C7 C6 C5 C4 180.000 0.000 0
254 CONST_9 C6 C5 C10 C11 180.000 0.000 0
254 CONST_10 C6 C5 C4 C3 180.000 0.000 0
254 CONST_11 C5 C4 C3 C2 0.000 0.000 0
254 var_2 C8 C7 C12 C13 141.115 20.000 1
254 CONST_12 C7 C12 N1 O3 0.000 0.000 0
254 var_3 C12 N1 O3 HO3 -179.952 20.000 1
254 var_4 C7 C12 C13 C22 -17.368 20.000 1
254 CONST_13 C12 C13 C14 C15 180.000 0.000 0
254 CONST_14 C13 C14 C15 C16 180.000 0.000 0
254 var_5 C14 C15 C16 C17 150.000 20.000 1
254 CONST_15 C14 C15 C20 C21 0.000 0.000 0
254 CONST_16 C12 C13 C22 C21 180.000 0.000 0
254 CONST_17 C13 C22 C21 C20 0.000 0.000 0
254 CONST_18 C22 C21 C20 C19 180.000 0.000 0
254 var_6 C21 C20 C19 C18 150.000 20.000 1
254 var_7 C20 C19 C25 H251 -59.448 20.000 1
254 var_8 C20 C19 C26 H261 59.480 20.000 1
254 var_9 C20 C19 C18 C17 60.000 20.000 1
254 var_10 C19 C18 C17 C16 -60.000 20.000 3
254 var_11 C18 C17 C16 C23 180.000 20.000 1
254 var_12 C17 C16 C24 H241 -179.966 20.000 1
254 var_13 C17 C16 C23 H231 179.984 20.000 1
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
254 chir_01 C16 C15 C17 C23 positiv
254 chir_02 C19 C18 C20 C25 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
254 plan-1 C1 0.020
254 plan-1 C2 0.020
254 plan-1 O1 0.020
254 plan-1 O2 0.020
254 plan-2 C2 0.020
254 plan-2 C1 0.020
254 plan-2 C3 0.020
254 plan-2 C11 0.020
254 plan-2 C4 0.020
254 plan-2 H3 0.020
254 plan-2 C5 0.020
254 plan-2 H4 0.020
254 plan-2 C10 0.020
254 plan-2 C6 0.020
254 plan-2 C7 0.020
254 plan-2 C8 0.020
254 plan-2 C9 0.020
254 plan-2 H11 0.020
254 plan-2 H6 0.020
254 plan-2 C12 0.020
254 plan-2 H8 0.020
254 plan-2 H9 0.020
254 plan-3 C15 0.020
254 plan-3 C16 0.020
254 plan-3 C20 0.020
254 plan-3 C14 0.020
254 plan-3 C13 0.020
254 plan-3 C21 0.020
254 plan-3 C22 0.020
254 plan-3 C19 0.020
254 plan-3 C12 0.020
254 plan-3 H14 0.020
254 plan-3 H21 0.020
254 plan-3 H22 0.020
254 plan-4 C12 0.020
254 plan-4 C7 0.020
254 plan-4 C13 0.020
254 plan-4 N1 0.020
254 plan-4 O3 0.020
# ------------------------------------------------------
|
