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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
321 321 'N-{3-[5-hydroxy-2-(3-methylbutyl)-3-' non-polymer 59 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_321
#
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
321 O27 O O 0.000 0.000 0.000 0.000
321 C16 C CR6 0.000 -0.835 0.393 -0.797
321 N25 N NR6 0.000 -0.498 0.604 -2.084
321 C21 C CH2 0.000 0.879 0.357 -2.520
321 H21 H H 0.000 1.562 0.540 -1.688
321 H21A H H 0.000 1.124 1.030 -3.345
321 C20 C CH2 0.000 1.015 -1.094 -2.986
321 H20 H H 0.000 0.330 -1.274 -3.817
321 H20A H H 0.000 0.768 -1.765 -2.160
321 C22 C CH1 0.000 2.452 -1.352 -3.442
321 H22 H H 0.000 2.730 -0.617 -4.211
321 C17 C CH3 0.000 2.558 -2.763 -4.023
321 H17B H H 0.000 3.553 -2.942 -4.339
321 H17A H H 0.000 2.290 -3.472 -3.283
321 H17 H H 0.000 1.904 -2.854 -4.851
321 C18 C CH3 0.000 3.398 -1.220 -2.246
321 H18B H H 0.000 3.325 -0.243 -1.843
321 H18A H H 0.000 3.132 -1.928 -1.504
321 H18 H H 0.000 4.394 -1.397 -2.561
321 N23 N NRD6 0.000 -1.445 1.053 -3.008
321 C12 C CR6 0.000 -2.688 1.290 -2.652
321 C10 C CR5 0.000 -3.660 1.770 -3.655
321 S33 S S2 0.000 -5.356 1.307 -3.729
321 C6 C CR15 0.000 -5.605 2.326 -5.141
321 H6 H H 0.000 -6.545 2.446 -5.665
321 C1 C CR15 0.000 -4.459 2.929 -5.471
321 H1 H H 0.000 -4.379 3.605 -6.313
321 C4 C CR15 0.000 -3.385 2.627 -4.658
321 H4 H H 0.000 -2.398 3.046 -4.815
321 C15 C CR6 0.000 -3.101 1.086 -1.312
321 O32 O OH1 0.000 -4.379 1.330 -0.944
321 HO32 H H 0.000 -4.857 1.718 -1.689
321 C13 C CR6 0.000 -2.170 0.632 -0.375
321 C14 C C 0.000 -2.562 0.411 1.021
321 C11 C CH2 0.000 -2.535 1.589 1.960
321 H11 H H 0.000 -2.651 2.519 1.399
321 H11A H H 0.000 -1.590 1.611 2.507
321 S34 S ST 0.000 -3.915 1.411 3.135
321 O29 O OS 0.000 -5.164 1.579 2.478
321 O28 O OS 0.000 -3.628 2.076 4.357
321 N24 N N 0.000 -2.909 -0.775 1.370
321 C7 C CR6 0.000 -3.349 -1.200 2.581
321 C2 C CR16 0.000 -3.306 -2.566 2.889
321 H2 H H 0.000 -2.930 -3.273 2.160
321 C3 C CR16 0.000 -3.742 -3.012 4.116
321 H3 H H 0.000 -3.706 -4.070 4.348
321 C9 C CR6 0.000 -3.849 -0.309 3.536
321 C5 C CR16 0.000 -4.281 -0.756 4.760
321 H5 H H 0.000 -4.664 -0.054 5.490
321 C8 C CR6 0.000 -4.227 -2.115 5.060
321 N26 N NH1 0.000 -4.665 -2.574 6.304
321 HN26 H H 0.000 -5.531 -2.231 6.694
321 S35 S ST 0.000 -3.763 -3.683 7.141
321 O31 O OS 0.000 -3.518 -4.718 6.200
321 O30 O OS 0.000 -4.516 -3.927 8.321
321 C19 C CH3 0.000 -2.225 -2.806 7.539
321 H19B H H 0.000 -2.418 -1.937 8.132
321 H19A H H 0.000 -1.554 -3.433 8.088
321 H19 H H 0.000 -1.721 -2.489 6.649
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
321 O27 n/a C16 START
321 C16 O27 C13 .
321 N25 C16 N23 .
321 C21 N25 C20 .
321 H21 C21 . .
321 H21A C21 . .
321 C20 C21 C22 .
321 H20 C20 . .
321 H20A C20 . .
321 C22 C20 C18 .
321 H22 C22 . .
321 C17 C22 H17 .
321 H17B C17 . .
321 H17A C17 . .
321 H17 C17 . .
321 C18 C22 H18 .
321 H18B C18 . .
321 H18A C18 . .
321 H18 C18 . .
321 N23 N25 C12 .
321 C12 N23 C15 .
321 C10 C12 S33 .
321 S33 C10 C6 .
321 C6 S33 C1 .
321 H6 C6 . .
321 C1 C6 C4 .
321 H1 C1 . .
321 C4 C1 H4 .
321 H4 C4 . .
321 C15 C12 O32 .
321 O32 C15 HO32 .
321 HO32 O32 . .
321 C13 C16 C14 .
321 C14 C13 N24 .
321 C11 C14 S34 .
321 H11 C11 . .
321 H11A C11 . .
321 S34 C11 O28 .
321 O29 S34 . .
321 O28 S34 . .
321 N24 C14 C7 .
321 C7 N24 C9 .
321 C2 C7 C3 .
321 H2 C2 . .
321 C3 C2 H3 .
321 H3 C3 . .
321 C9 C7 C5 .
321 C5 C9 C8 .
321 H5 C5 . .
321 C8 C5 N26 .
321 N26 C8 S35 .
321 HN26 N26 . .
321 S35 N26 C19 .
321 O31 S35 . .
321 O30 S35 . .
321 C19 S35 H19 .
321 H19B C19 . .
321 H19A C19 . .
321 H19 C19 . END
321 C8 C3 . ADD
321 C9 S34 . ADD
321 C13 C15 . ADD
321 C10 C4 . 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
321 O31 S35 double 1.436 0.020
321 O30 S35 double 1.436 0.020
321 C19 S35 single 1.662 0.020
321 S35 N26 single 1.600 0.020
321 N26 C8 single 1.350 0.020
321 C8 C3 double 1.390 0.020
321 C8 C5 single 1.390 0.020
321 C3 C2 single 1.390 0.020
321 C5 C9 double 1.390 0.020
321 C9 S34 single 1.595 0.020
321 C9 C7 single 1.487 0.020
321 O28 S34 double 1.436 0.020
321 O29 S34 double 1.436 0.020
321 S34 C11 single 1.662 0.020
321 C11 C14 single 1.510 0.020
321 N24 C14 double 1.260 0.020
321 C14 C13 single 1.500 0.020
321 C7 N24 single 1.400 0.020
321 C2 C7 double 1.390 0.020
321 C13 C15 double 1.487 0.020
321 C13 C16 single 1.487 0.020
321 O32 C15 single 1.362 0.020
321 C15 C12 single 1.487 0.020
321 C16 O27 double 1.250 0.020
321 N25 C16 single 1.410 0.020
321 C21 N25 single 1.465 0.020
321 N23 N25 single 1.400 0.020
321 C20 C21 single 1.524 0.020
321 C22 C20 single 1.524 0.020
321 C18 C22 single 1.524 0.020
321 C17 C22 single 1.524 0.020
321 C12 N23 double 1.350 0.020
321 C10 C12 single 1.490 0.020
321 C10 C4 double 1.387 0.020
321 S33 C10 single 1.745 0.020
321 C4 C1 single 1.380 0.020
321 C6 S33 single 1.745 0.020
321 C1 C6 double 1.380 0.020
321 H19 C19 single 1.059 0.020
321 H19A C19 single 1.059 0.020
321 H19B C19 single 1.059 0.020
321 HN26 N26 single 1.010 0.020
321 H3 C3 single 1.083 0.020
321 H5 C5 single 1.083 0.020
321 H11 C11 single 1.092 0.020
321 H11A C11 single 1.092 0.020
321 H2 C2 single 1.083 0.020
321 HO32 O32 single 0.967 0.020
321 H21 C21 single 1.092 0.020
321 H21A C21 single 1.092 0.020
321 H20 C20 single 1.092 0.020
321 H20A C20 single 1.092 0.020
321 H22 C22 single 1.099 0.020
321 H18 C18 single 1.059 0.020
321 H18A C18 single 1.059 0.020
321 H18B C18 single 1.059 0.020
321 H17 C17 single 1.059 0.020
321 H17A C17 single 1.059 0.020
321 H17B C17 single 1.059 0.020
321 H4 C4 single 1.083 0.020
321 H6 C6 single 1.083 0.020
321 H1 C1 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
321 O27 C16 N25 120.000 3.000
321 O27 C16 C13 120.000 3.000
321 N25 C16 C13 120.000 3.000
321 C16 N25 C21 120.000 3.000
321 C16 N25 N23 120.000 3.000
321 C21 N25 N23 120.000 3.000
321 N25 C21 H21 109.470 3.000
321 N25 C21 H21A 109.470 3.000
321 N25 C21 C20 109.470 3.000
321 H21 C21 H21A 107.900 3.000
321 H21 C21 C20 109.470 3.000
321 H21A C21 C20 109.470 3.000
321 C21 C20 H20 109.470 3.000
321 C21 C20 H20A 109.470 3.000
321 C21 C20 C22 111.000 3.000
321 H20 C20 H20A 107.900 3.000
321 H20 C20 C22 109.470 3.000
321 H20A C20 C22 109.470 3.000
321 C20 C22 H22 108.340 3.000
321 C20 C22 C17 111.000 3.000
321 C20 C22 C18 111.000 3.000
321 H22 C22 C17 108.340 3.000
321 H22 C22 C18 108.340 3.000
321 C17 C22 C18 111.000 3.000
321 C22 C17 H17B 109.470 3.000
321 C22 C17 H17A 109.470 3.000
321 C22 C17 H17 109.470 3.000
321 H17B C17 H17A 109.470 3.000
321 H17B C17 H17 109.470 3.000
321 H17A C17 H17 109.470 3.000
321 C22 C18 H18B 109.470 3.000
321 C22 C18 H18A 109.470 3.000
321 C22 C18 H18 109.470 3.000
321 H18B C18 H18A 109.470 3.000
321 H18B C18 H18 109.470 3.000
321 H18A C18 H18 109.470 3.000
321 N25 N23 C12 120.000 3.000
321 N23 C12 C10 120.000 3.000
321 N23 C12 C15 120.000 3.000
321 C10 C12 C15 120.000 3.000
321 C12 C10 S33 108.000 3.000
321 C12 C10 C4 126.000 3.000
321 S33 C10 C4 108.000 3.000
321 C10 S33 C6 91.029 3.000
321 S33 C6 H6 108.000 3.000
321 S33 C6 C1 108.000 3.000
321 H6 C6 C1 126.000 3.000
321 C6 C1 H1 126.000 3.000
321 C6 C1 C4 108.000 3.000
321 H1 C1 C4 126.000 3.000
321 C1 C4 H4 126.000 3.000
321 C1 C4 C10 108.000 3.000
321 H4 C4 C10 126.000 3.000
321 C12 C15 O32 120.000 3.000
321 C12 C15 C13 120.000 3.000
321 O32 C15 C13 120.000 3.000
321 C15 O32 HO32 109.470 3.000
321 C16 C13 C14 120.000 3.000
321 C16 C13 C15 120.000 3.000
321 C14 C13 C15 120.000 3.000
321 C13 C14 C11 120.000 3.000
321 C13 C14 N24 120.000 3.000
321 C11 C14 N24 116.500 3.000
321 C14 C11 H11 109.470 3.000
321 C14 C11 H11A 109.470 3.000
321 C14 C11 S34 109.500 3.000
321 H11 C11 H11A 107.900 3.000
321 H11 C11 S34 109.500 3.000
321 H11A C11 S34 109.500 3.000
321 C11 S34 O29 109.500 3.000
321 C11 S34 O28 109.500 3.000
321 C11 S34 C9 109.500 3.000
321 O29 S34 O28 109.500 3.000
321 O29 S34 C9 109.500 3.000
321 O28 S34 C9 109.500 3.000
321 C14 N24 C7 120.000 3.000
321 N24 C7 C2 120.000 3.000
321 N24 C7 C9 120.000 3.000
321 C2 C7 C9 120.000 3.000
321 C7 C2 H2 120.000 3.000
321 C7 C2 C3 120.000 3.000
321 H2 C2 C3 120.000 3.000
321 C2 C3 H3 120.000 3.000
321 C2 C3 C8 120.000 3.000
321 H3 C3 C8 120.000 3.000
321 C7 C9 C5 120.000 3.000
321 C7 C9 S34 120.000 3.000
321 C5 C9 S34 120.000 3.000
321 C9 C5 H5 120.000 3.000
321 C9 C5 C8 120.000 3.000
321 H5 C5 C8 120.000 3.000
321 C5 C8 N26 120.000 3.000
321 C5 C8 C3 120.000 3.000
321 N26 C8 C3 120.000 3.000
321 C8 N26 HN26 120.000 3.000
321 C8 N26 S35 120.000 3.000
321 HN26 N26 S35 120.000 3.000
321 N26 S35 O31 109.500 3.000
321 N26 S35 O30 109.500 3.000
321 N26 S35 C19 109.500 3.000
321 O31 S35 O30 109.500 3.000
321 O31 S35 C19 109.500 3.000
321 O30 S35 C19 109.500 3.000
321 S35 C19 H19B 109.500 3.000
321 S35 C19 H19A 109.500 3.000
321 S35 C19 H19 109.500 3.000
321 H19B C19 H19A 109.470 3.000
321 H19B C19 H19 109.470 3.000
321 H19A C19 H19 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
321 CONST_1 O27 C16 N25 N23 180.000 0.000 0
321 var_1 C16 N25 C21 C20 89.962 20.000 1
321 var_2 N25 C21 C20 C22 179.996 20.000 3
321 var_3 C21 C20 C22 C18 64.986 20.000 3
321 var_4 C20 C22 C17 H17 60.025 20.000 3
321 var_5 C20 C22 C18 H18 -179.930 20.000 3
321 CONST_2 C16 N25 N23 C12 0.000 0.000 0
321 CONST_3 N25 N23 C12 C15 0.000 0.000 0
321 var_6 N23 C12 C10 S33 142.935 20.000 1
321 CONST_4 C12 C10 C4 C1 180.000 0.000 0
321 CONST_5 C12 C10 S33 C6 180.000 0.000 0
321 CONST_6 C10 S33 C6 C1 0.000 0.000 0
321 CONST_7 S33 C6 C1 C4 0.000 0.000 0
321 CONST_8 C6 C1 C4 C10 0.000 0.000 0
321 CONST_9 N23 C12 C15 O32 180.000 0.000 0
321 var_7 C12 C15 O32 HO32 -5.543 20.000 1
321 CONST_10 O27 C16 C13 C14 0.000 0.000 0
321 CONST_11 C16 C13 C15 C12 0.000 0.000 0
321 var_8 C16 C13 C14 N24 -85.460 20.000 1
321 var_9 C13 C14 C11 S34 150.000 20.000 3
321 var_10 C14 C11 S34 O28 150.000 20.000 1
321 CONST_12 C13 C14 N24 C7 180.000 0.000 0
321 var_11 C14 N24 C7 C9 30.000 20.000 1
321 CONST_13 N24 C7 C2 C3 180.000 0.000 0
321 CONST_14 C7 C2 C3 C8 0.000 0.000 0
321 CONST_15 N24 C7 C9 C5 180.000 0.000 0
321 var_12 C7 C9 S34 C11 -30.000 20.000 1
321 CONST_16 C7 C9 C5 C8 0.000 0.000 0
321 CONST_17 C9 C5 C8 N26 180.000 0.000 0
321 CONST_18 C5 C8 C3 C2 0.000 0.000 0
321 var_13 C5 C8 N26 S35 -135.280 20.000 1
321 var_14 C8 N26 S35 C19 65.060 20.000 1
321 var_15 N26 S35 C19 H19 -60.027 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
321 chir_01 S35 O31 O30 C19 negativ
321 chir_02 S34 C9 O28 O29 positiv
321 chir_03 C22 C20 C18 C17 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
321 plan-1 N26 0.020
321 plan-1 S35 0.020
321 plan-1 C8 0.020
321 plan-1 HN26 0.020
321 plan-2 C8 0.020
321 plan-2 N26 0.020
321 plan-2 C3 0.020
321 plan-2 C5 0.020
321 plan-2 C9 0.020
321 plan-2 C7 0.020
321 plan-2 C2 0.020
321 plan-2 H3 0.020
321 plan-2 H5 0.020
321 plan-2 S34 0.020
321 plan-2 N24 0.020
321 plan-2 H2 0.020
321 plan-2 HN26 0.020
321 plan-3 C14 0.020
321 plan-3 C11 0.020
321 plan-3 N24 0.020
321 plan-3 C13 0.020
321 plan-4 N24 0.020
321 plan-4 C14 0.020
321 plan-4 C7 0.020
321 plan-5 C13 0.020
321 plan-5 C14 0.020
321 plan-5 C15 0.020
321 plan-5 C16 0.020
321 plan-5 N25 0.020
321 plan-5 N23 0.020
321 plan-5 C12 0.020
321 plan-5 O32 0.020
321 plan-5 O27 0.020
321 plan-5 C21 0.020
321 plan-5 C10 0.020
321 plan-6 C10 0.020
321 plan-6 C12 0.020
321 plan-6 C4 0.020
321 plan-6 S33 0.020
321 plan-6 C6 0.020
321 plan-6 C1 0.020
321 plan-6 H4 0.020
321 plan-6 H6 0.020
321 plan-6 H1 0.020
# ------------------------------------------------------
|
