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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
K27 K27 '"4-carbamoyl-1-(3-{4-[(E)-(hydroxyim' non-polymer 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K27
#
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
K27 O3 O O 0.000 0.000 0.000 0.000
K27 C14 C C 0.000 -0.676 -0.441 -0.909
K27 N15 N NH2 0.000 -0.197 -0.434 -2.168
K27 H152 H H 0.000 0.725 -0.062 -2.363
K27 H151 H H 0.000 -0.756 -0.800 -2.929
K27 C11 C CR6 0.000 -2.025 -0.986 -0.631
K27 C10 C CR16 0.000 -2.539 -1.003 0.668
K27 HA H H 0.000 -1.957 -0.615 1.495
K27 C9 C CR16 0.000 -3.803 -1.520 0.882
K27 H9 H H 0.000 -4.210 -1.538 1.886
K27 C12 C CR16 0.000 -2.819 -1.498 -1.662
K27 H12 H H 0.000 -2.460 -1.500 -2.684
K27 C13 C CR16 0.000 -4.069 -2.000 -1.358
K27 H13 H H 0.000 -4.689 -2.406 -2.148
K27 N8 N NR6 1.000 -4.519 -1.993 -0.119
K27 C5 C CH2 0.000 -5.853 -2.531 0.156
K27 H51C H H 0.000 -5.875 -2.948 1.165
K27 H52C H H 0.000 -6.084 -3.316 -0.566
K27 C2 C CH2 0.000 -6.889 -1.410 0.043
K27 H21C H H 0.000 -6.864 -0.993 -0.966
K27 H22C H H 0.000 -6.657 -0.625 0.765
K27 C1 C CH2 0.000 -8.282 -1.973 0.329
K27 H11C H H 0.000 -8.305 -2.391 1.338
K27 H12C H H 0.000 -8.513 -2.758 -0.394
K27 N2 N NR6 1.000 -9.274 -0.900 0.221
K27 C3 C CR16 0.000 -9.841 -0.670 -0.948
K27 H3 H H 0.000 -9.565 -1.275 -1.804
K27 C4 C CR16 0.000 -10.781 0.330 -1.096
K27 H4 H H 0.000 -11.242 0.513 -2.058
K27 C7 C CR16 0.000 -9.573 -0.195 1.294
K27 H7 H H 0.000 -9.086 -0.422 2.235
K27 C6 C CR16 0.000 -10.496 0.829 1.236
K27 H6 H H 0.000 -10.730 1.409 2.120
K27 C5A C CR6 0.000 -11.128 1.104 0.017
K27 C8 C C1 0.000 -12.128 2.186 -0.091
K27 H8 H H 0.000 -12.601 2.389 -1.037
K27 N9 N N 0.000 -12.435 2.890 0.948
K27 O10 O OH1 0.000 -13.393 3.928 0.843
K27 H10 H H 0.000 -13.509 4.355 1.704
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
K27 O3 n/a C14 START
K27 C14 O3 C11 .
K27 N15 C14 H151 .
K27 H152 N15 . .
K27 H151 N15 . .
K27 C11 C14 C12 .
K27 C10 C11 C9 .
K27 HA C10 . .
K27 C9 C10 H9 .
K27 H9 C9 . .
K27 C12 C11 C13 .
K27 H12 C12 . .
K27 C13 C12 N8 .
K27 H13 C13 . .
K27 N8 C13 C5 .
K27 C5 N8 C2 .
K27 H51C C5 . .
K27 H52C C5 . .
K27 C2 C5 C1 .
K27 H21C C2 . .
K27 H22C C2 . .
K27 C1 C2 N2 .
K27 H11C C1 . .
K27 H12C C1 . .
K27 N2 C1 C7 .
K27 C3 N2 C4 .
K27 H3 C3 . .
K27 C4 C3 H4 .
K27 H4 C4 . .
K27 C7 N2 C6 .
K27 H7 C7 . .
K27 C6 C7 C5A .
K27 H6 C6 . .
K27 C5A C6 C8 .
K27 C8 C5A N9 .
K27 H8 C8 . .
K27 N9 C8 O10 .
K27 O10 N9 H10 .
K27 H10 O10 . END
K27 C5A C4 . ADD
K27 N8 C9 . 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
K27 N2 C1 single 1.465 0.020
K27 C1 C2 single 1.524 0.020
K27 C8 C5A single 1.480 0.020
K27 C5A C4 single 1.390 0.020
K27 C5A C6 double 1.390 0.020
K27 O10 N9 single 1.392 0.020
K27 N9 C8 double 1.260 0.020
K27 C4 C3 double 1.390 0.020
K27 C3 N2 single 1.337 0.020
K27 C7 N2 double 1.337 0.020
K27 C6 C7 single 1.390 0.020
K27 C2 C5 single 1.524 0.020
K27 C5 N8 single 1.465 0.020
K27 N8 C9 single 1.337 0.020
K27 N8 C13 double 1.337 0.020
K27 C9 C10 double 1.390 0.020
K27 C10 C11 single 1.390 0.020
K27 C12 C11 double 1.390 0.020
K27 C11 C14 single 1.500 0.020
K27 C13 C12 single 1.390 0.020
K27 N15 C14 single 1.332 0.020
K27 C14 O3 double 1.220 0.020
K27 H11C C1 single 1.092 0.020
K27 H12C C1 single 1.092 0.020
K27 H21C C2 single 1.092 0.020
K27 H22C C2 single 1.092 0.020
K27 H8 C8 single 1.077 0.020
K27 H4 C4 single 1.083 0.020
K27 H6 C6 single 1.083 0.020
K27 H10 O10 single 0.967 0.020
K27 H3 C3 single 1.083 0.020
K27 H7 C7 single 1.083 0.020
K27 H51C C5 single 1.092 0.020
K27 H52C C5 single 1.092 0.020
K27 H9 C9 single 1.083 0.020
K27 H13 C13 single 1.083 0.020
K27 HA C10 single 1.083 0.020
K27 H12 C12 single 1.083 0.020
K27 H151 N15 single 1.010 0.020
K27 H152 N15 single 1.010 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
K27 O3 C14 N15 123.000 3.000
K27 O3 C14 C11 120.500 3.000
K27 N15 C14 C11 120.000 3.000
K27 C14 N15 H152 120.000 3.000
K27 C14 N15 H151 120.000 3.000
K27 H152 N15 H151 120.000 3.000
K27 C14 C11 C10 120.000 3.000
K27 C14 C11 C12 120.000 3.000
K27 C10 C11 C12 120.000 3.000
K27 C11 C10 HA 120.000 3.000
K27 C11 C10 C9 120.000 3.000
K27 HA C10 C9 120.000 3.000
K27 C10 C9 H9 120.000 3.000
K27 C10 C9 N8 120.000 3.000
K27 H9 C9 N8 120.000 3.000
K27 C11 C12 H12 120.000 3.000
K27 C11 C12 C13 120.000 3.000
K27 H12 C12 C13 120.000 3.000
K27 C12 C13 H13 120.000 3.000
K27 C12 C13 N8 120.000 3.000
K27 H13 C13 N8 120.000 3.000
K27 C13 N8 C5 120.000 3.000
K27 C13 N8 C9 120.000 3.000
K27 C5 N8 C9 120.000 3.000
K27 N8 C5 H51C 109.470 3.000
K27 N8 C5 H52C 109.470 3.000
K27 N8 C5 C2 109.470 3.000
K27 H51C C5 H52C 107.900 3.000
K27 H51C C5 C2 109.470 3.000
K27 H52C C5 C2 109.470 3.000
K27 C5 C2 H21C 109.470 3.000
K27 C5 C2 H22C 109.470 3.000
K27 C5 C2 C1 111.000 3.000
K27 H21C C2 H22C 107.900 3.000
K27 H21C C2 C1 109.470 3.000
K27 H22C C2 C1 109.470 3.000
K27 C2 C1 H11C 109.470 3.000
K27 C2 C1 H12C 109.470 3.000
K27 C2 C1 N2 109.470 3.000
K27 H11C C1 H12C 107.900 3.000
K27 H11C C1 N2 109.470 3.000
K27 H12C C1 N2 109.470 3.000
K27 C1 N2 C3 120.000 3.000
K27 C1 N2 C7 120.000 3.000
K27 C3 N2 C7 120.000 3.000
K27 N2 C3 H3 120.000 3.000
K27 N2 C3 C4 120.000 3.000
K27 H3 C3 C4 120.000 3.000
K27 C3 C4 H4 120.000 3.000
K27 C3 C4 C5A 120.000 3.000
K27 H4 C4 C5A 120.000 3.000
K27 N2 C7 H7 120.000 3.000
K27 N2 C7 C6 120.000 3.000
K27 H7 C7 C6 120.000 3.000
K27 C7 C6 H6 120.000 3.000
K27 C7 C6 C5A 120.000 3.000
K27 H6 C6 C5A 120.000 3.000
K27 C6 C5A C8 120.000 3.000
K27 C6 C5A C4 120.000 3.000
K27 C8 C5A C4 120.000 3.000
K27 C5A C8 H8 120.000 3.000
K27 C5A C8 N9 120.000 3.000
K27 H8 C8 N9 120.000 3.000
K27 C8 N9 O10 120.000 3.000
K27 N9 O10 H10 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
K27 CONST_1 O3 C14 N15 H151 180.000 0.000 0
K27 var_1 O3 C14 C11 C12 179.948 20.000 1
K27 CONST_2 C14 C11 C10 C9 180.000 0.000 0
K27 CONST_3 C11 C10 C9 N8 0.000 0.000 0
K27 CONST_4 C14 C11 C12 C13 180.000 0.000 0
K27 CONST_5 C11 C12 C13 N8 0.000 0.000 0
K27 CONST_6 C12 C13 N8 C5 180.000 0.000 0
K27 CONST_7 C13 N8 C9 C10 0.000 0.000 0
K27 var_2 C13 N8 C5 C2 -90.243 20.000 1
K27 var_3 N8 C5 C2 C1 179.963 20.000 3
K27 var_4 C5 C2 C1 N2 179.986 20.000 3
K27 var_5 C2 C1 N2 C7 -90.024 20.000 1
K27 CONST_8 C1 N2 C3 C4 180.000 0.000 0
K27 CONST_9 N2 C3 C4 C5A 0.000 0.000 0
K27 CONST_10 C1 N2 C7 C6 180.000 0.000 0
K27 CONST_11 N2 C7 C6 C5A 0.000 0.000 0
K27 CONST_12 C7 C6 C5A C8 180.000 0.000 0
K27 CONST_13 C6 C5A C4 C3 0.000 0.000 0
K27 var_6 C6 C5A C8 N9 -0.258 20.000 1
K27 CONST_14 C5A C8 N9 O10 179.966 0.000 0
K27 var_7 C8 N9 O10 H10 179.972 20.000 1
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
K27 plan-1 C5A 0.020
K27 plan-1 C8 0.020
K27 plan-1 C4 0.020
K27 plan-1 C6 0.020
K27 plan-1 C3 0.020
K27 plan-1 N2 0.020
K27 plan-1 C7 0.020
K27 plan-1 H4 0.020
K27 plan-1 H3 0.020
K27 plan-1 C1 0.020
K27 plan-1 H7 0.020
K27 plan-1 H6 0.020
K27 plan-1 H8 0.020
K27 plan-2 N9 0.020
K27 plan-2 O10 0.020
K27 plan-2 C8 0.020
K27 plan-2 C5A 0.020
K27 plan-2 H8 0.020
K27 plan-3 N8 0.020
K27 plan-3 C5 0.020
K27 plan-3 C9 0.020
K27 plan-3 C13 0.020
K27 plan-3 C10 0.020
K27 plan-3 C11 0.020
K27 plan-3 C12 0.020
K27 plan-3 H9 0.020
K27 plan-3 HA 0.020
K27 plan-3 C14 0.020
K27 plan-3 H12 0.020
K27 plan-3 H13 0.020
K27 plan-4 C14 0.020
K27 plan-4 C11 0.020
K27 plan-4 N15 0.020
K27 plan-4 O3 0.020
K27 plan-4 H152 0.020
K27 plan-4 H151 0.020
K27 plan-5 N15 0.020
K27 plan-5 C14 0.020
K27 plan-5 H151 0.020
K27 plan-5 H152 0.020
# ------------------------------------------------------
|
