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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
KBT KBT '3-{[3-butyl-5-(1-methylethyl)-2,6-di' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KBT
#
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
KBT O26 O O 0.000 0.000 0.000 0.000
KBT C25 C CR6 0.000 -1.069 -0.449 0.363
KBT N5 N NR6 0.000 -2.106 0.389 0.532
KBT C4 C CH2 0.000 -1.924 1.819 0.269
KBT H4 H H 0.000 -2.893 2.275 0.055
KBT H4A H H 0.000 -1.264 1.949 -0.591
KBT C1 C CH2 0.000 -1.304 2.488 1.497
KBT H1 H H 0.000 -0.336 2.030 1.710
KBT H1A H H 0.000 -1.965 2.355 2.356
KBT C2 C CH2 0.000 -1.114 3.982 1.223
KBT H2 H H 0.000 -2.083 4.438 1.009
KBT H2A H H 0.000 -0.455 4.112 0.362
KBT C3 C CH3 0.000 -0.493 4.651 2.450
KBT H3B H H 0.000 0.448 4.210 2.660
KBT H3A H H 0.000 -0.360 5.686 2.264
KBT H3 H H 0.000 -1.132 4.526 3.287
KBT N24 N NR16 0.000 -1.181 -1.768 0.597
KBT HN24 H H 0.000 -0.356 -2.388 0.465
KBT C22 C CR6 0.000 -2.356 -2.294 1.000
KBT O23 O O 0.000 -2.460 -3.489 1.206
KBT C18 C CR6 0.000 -3.505 -1.401 1.186
KBT C19 C CH1 0.000 -4.838 -1.941 1.635
KBT H19 H H 0.000 -5.580 -1.131 1.637
KBT C21 C CH3 0.000 -4.705 -2.515 3.048
KBT H21B H H 0.000 -5.627 -2.947 3.343
KBT H21A H H 0.000 -3.949 -3.257 3.060
KBT H21 H H 0.000 -4.448 -1.740 3.723
KBT C20 C CH3 0.000 -5.290 -3.045 0.677
KBT H20B H H 0.000 -6.277 -3.344 0.921
KBT H20A H H 0.000 -5.268 -2.682 -0.318
KBT H20 H H 0.000 -4.639 -3.877 0.763
KBT C6 C CR6 0.000 -3.337 -0.074 0.942
KBT C7 C C 0.000 -4.470 0.867 1.116
KBT O8 O O 0.000 -4.463 1.662 2.035
KBT C9 C CR6 0.000 -5.605 0.838 0.173
KBT C17 C CR16 0.000 -6.742 1.613 0.420
KBT H17 H H 0.000 -6.792 2.231 1.308
KBT C15 C CR6 0.000 -7.801 1.591 -0.465
KBT C16 C CH3 0.000 -9.022 2.434 -0.194
KBT H16B H H 0.000 -8.739 3.305 0.338
KBT H16A H H 0.000 -9.470 2.712 -1.113
KBT H16 H H 0.000 -9.715 1.878 0.382
KBT C14 C CR16 0.000 -7.752 0.796 -1.592
KBT H14 H H 0.000 -8.589 0.781 -2.279
KBT C11 C CR6 0.000 -6.624 0.011 -1.850
KBT C10 C CR16 0.000 -5.549 0.032 -0.966
KBT H10 H H 0.000 -4.672 -0.574 -1.160
KBT C12 C CSP 0.000 -6.575 -0.813 -3.020
KBT N13 N NS 0.000 -6.537 -1.467 -3.949
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
KBT O26 n/a C25 START
KBT C25 O26 N24 .
KBT N5 C25 C4 .
KBT C4 N5 C1 .
KBT H4 C4 . .
KBT H4A C4 . .
KBT C1 C4 C2 .
KBT H1 C1 . .
KBT H1A C1 . .
KBT C2 C1 C3 .
KBT H2 C2 . .
KBT H2A C2 . .
KBT C3 C2 H3 .
KBT H3B C3 . .
KBT H3A C3 . .
KBT H3 C3 . .
KBT N24 C25 C22 .
KBT HN24 N24 . .
KBT C22 N24 C18 .
KBT O23 C22 . .
KBT C18 C22 C6 .
KBT C19 C18 C20 .
KBT H19 C19 . .
KBT C21 C19 H21 .
KBT H21B C21 . .
KBT H21A C21 . .
KBT H21 C21 . .
KBT C20 C19 H20 .
KBT H20B C20 . .
KBT H20A C20 . .
KBT H20 C20 . .
KBT C6 C18 C7 .
KBT C7 C6 C9 .
KBT O8 C7 . .
KBT C9 C7 C17 .
KBT C17 C9 C15 .
KBT H17 C17 . .
KBT C15 C17 C14 .
KBT C16 C15 H16 .
KBT H16B C16 . .
KBT H16A C16 . .
KBT H16 C16 . .
KBT C14 C15 C11 .
KBT H14 C14 . .
KBT C11 C14 C12 .
KBT C10 C11 H10 .
KBT H10 C10 . .
KBT C12 C11 N13 .
KBT N13 C12 . END
KBT N5 C6 . ADD
KBT C9 C10 . 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
KBT C1 C4 single 1.524 0.020
KBT C2 C1 single 1.524 0.020
KBT H1 C1 single 1.092 0.020
KBT H1A C1 single 1.092 0.020
KBT C3 C2 single 1.513 0.020
KBT H2 C2 single 1.092 0.020
KBT H2A C2 single 1.092 0.020
KBT H3 C3 single 1.059 0.020
KBT H3A C3 single 1.059 0.020
KBT H3B C3 single 1.059 0.020
KBT C4 N5 single 1.465 0.020
KBT H4 C4 single 1.092 0.020
KBT H4A C4 single 1.092 0.020
KBT N5 C25 single 1.410 0.020
KBT N5 C6 single 1.410 0.020
KBT C6 C18 double 1.487 0.020
KBT C7 C6 single 1.500 0.020
KBT O8 C7 double 1.220 0.020
KBT C9 C7 single 1.500 0.020
KBT C17 C9 double 1.390 0.020
KBT C9 C10 single 1.390 0.020
KBT C10 C11 double 1.390 0.020
KBT H10 C10 single 1.083 0.020
KBT C11 C14 single 1.390 0.020
KBT C12 C11 single 1.285 0.020
KBT N13 C12 triple 1.158 0.020
KBT C14 C15 double 1.390 0.020
KBT H14 C14 single 1.083 0.020
KBT C15 C17 single 1.390 0.020
KBT C16 C15 single 1.506 0.020
KBT H16 C16 single 1.059 0.020
KBT H16A C16 single 1.059 0.020
KBT H16B C16 single 1.059 0.020
KBT H17 C17 single 1.083 0.020
KBT C18 C22 single 1.487 0.020
KBT C19 C18 single 1.480 0.020
KBT C21 C19 single 1.524 0.020
KBT C20 C19 single 1.524 0.020
KBT H19 C19 single 1.099 0.020
KBT H20 C20 single 1.059 0.020
KBT H20A C20 single 1.059 0.020
KBT H20B C20 single 1.059 0.020
KBT H21 C21 single 1.059 0.020
KBT H21A C21 single 1.059 0.020
KBT H21B C21 single 1.059 0.020
KBT O23 C22 double 1.250 0.020
KBT C22 N24 single 1.337 0.020
KBT N24 C25 single 1.337 0.020
KBT HN24 N24 single 1.040 0.020
KBT C25 O26 double 1.250 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
KBT O26 C25 N5 120.000 3.000
KBT O26 C25 N24 120.000 3.000
KBT N5 C25 N24 120.000 3.000
KBT C25 N5 C4 120.000 3.000
KBT C25 N5 C6 120.000 3.000
KBT C4 N5 C6 120.000 3.000
KBT N5 C4 H4 109.470 3.000
KBT N5 C4 H4A 109.470 3.000
KBT N5 C4 C1 109.470 3.000
KBT H4 C4 H4A 107.900 3.000
KBT H4 C4 C1 109.470 3.000
KBT H4A C4 C1 109.470 3.000
KBT C4 C1 H1 109.470 3.000
KBT C4 C1 H1A 109.470 3.000
KBT C4 C1 C2 111.000 3.000
KBT H1 C1 H1A 107.900 3.000
KBT H1 C1 C2 109.470 3.000
KBT H1A C1 C2 109.470 3.000
KBT C1 C2 H2 109.470 3.000
KBT C1 C2 H2A 109.470 3.000
KBT C1 C2 C3 111.000 3.000
KBT H2 C2 H2A 107.900 3.000
KBT H2 C2 C3 109.470 3.000
KBT H2A C2 C3 109.470 3.000
KBT C2 C3 H3B 109.470 3.000
KBT C2 C3 H3A 109.470 3.000
KBT C2 C3 H3 109.470 3.000
KBT H3B C3 H3A 109.470 3.000
KBT H3B C3 H3 109.470 3.000
KBT H3A C3 H3 109.470 3.000
KBT C25 N24 HN24 120.000 3.000
KBT C25 N24 C22 120.000 3.000
KBT HN24 N24 C22 120.000 3.000
KBT N24 C22 O23 120.000 3.000
KBT N24 C22 C18 120.000 3.000
KBT O23 C22 C18 120.000 3.000
KBT C22 C18 C19 120.000 3.000
KBT C22 C18 C6 120.000 3.000
KBT C19 C18 C6 120.000 3.000
KBT C18 C19 H19 109.470 3.000
KBT C18 C19 C21 109.470 3.000
KBT C18 C19 C20 109.470 3.000
KBT H19 C19 C21 108.340 3.000
KBT H19 C19 C20 108.340 3.000
KBT C21 C19 C20 111.000 3.000
KBT C19 C21 H21B 109.470 3.000
KBT C19 C21 H21A 109.470 3.000
KBT C19 C21 H21 109.470 3.000
KBT H21B C21 H21A 109.470 3.000
KBT H21B C21 H21 109.470 3.000
KBT H21A C21 H21 109.470 3.000
KBT C19 C20 H20B 109.470 3.000
KBT C19 C20 H20A 109.470 3.000
KBT C19 C20 H20 109.470 3.000
KBT H20B C20 H20A 109.470 3.000
KBT H20B C20 H20 109.470 3.000
KBT H20A C20 H20 109.470 3.000
KBT C18 C6 C7 120.000 3.000
KBT C18 C6 N5 120.000 3.000
KBT C7 C6 N5 120.000 3.000
KBT C6 C7 O8 120.500 3.000
KBT C6 C7 C9 120.000 3.000
KBT O8 C7 C9 120.500 3.000
KBT C7 C9 C17 120.000 3.000
KBT C7 C9 C10 120.000 3.000
KBT C17 C9 C10 120.000 3.000
KBT C9 C17 H17 120.000 3.000
KBT C9 C17 C15 120.000 3.000
KBT H17 C17 C15 120.000 3.000
KBT C17 C15 C16 120.000 3.000
KBT C17 C15 C14 120.000 3.000
KBT C16 C15 C14 120.000 3.000
KBT C15 C16 H16B 109.470 3.000
KBT C15 C16 H16A 109.470 3.000
KBT C15 C16 H16 109.470 3.000
KBT H16B C16 H16A 109.470 3.000
KBT H16B C16 H16 109.470 3.000
KBT H16A C16 H16 109.470 3.000
KBT C15 C14 H14 120.000 3.000
KBT C15 C14 C11 120.000 3.000
KBT H14 C14 C11 120.000 3.000
KBT C14 C11 C10 120.000 3.000
KBT C14 C11 C12 120.000 3.000
KBT C10 C11 C12 120.000 3.000
KBT C11 C10 H10 120.000 3.000
KBT C11 C10 C9 120.000 3.000
KBT H10 C10 C9 120.000 3.000
KBT C11 C12 N13 180.000 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
KBT CONST_1 O26 C25 N5 C4 0.000 0.000 0
KBT CONST_2 C25 N5 C6 C18 0.000 0.000 0
KBT var_1 C25 N5 C4 C1 -82.825 20.000 1
KBT var_2 N5 C4 C1 C2 -179.973 20.000 3
KBT var_3 C4 C1 C2 C3 -179.973 20.000 3
KBT var_4 C1 C2 C3 H3 -60.006 20.000 3
KBT CONST_3 O26 C25 N24 C22 180.000 0.000 0
KBT CONST_4 C25 N24 C22 C18 0.000 0.000 0
KBT CONST_5 N24 C22 C18 C6 0.000 0.000 0
KBT var_5 C22 C18 C19 C20 -55.552 20.000 1
KBT var_6 C18 C19 C21 H21 63.331 20.000 3
KBT var_7 C18 C19 C20 H20 66.847 20.000 3
KBT CONST_6 C22 C18 C6 C7 180.000 0.000 0
KBT var_8 C18 C6 C7 C9 -70.326 20.000 1
KBT var_9 C6 C7 C9 C17 172.604 20.000 1
KBT CONST_7 C7 C9 C10 C11 180.000 0.000 0
KBT CONST_8 C7 C9 C17 C15 180.000 0.000 0
KBT CONST_9 C9 C17 C15 C14 0.000 0.000 0
KBT var_10 C17 C15 C16 H16 -89.683 20.000 1
KBT CONST_10 C17 C15 C14 C11 0.000 0.000 0
KBT CONST_11 C15 C14 C11 C12 180.000 0.000 0
KBT CONST_12 C14 C11 C10 C9 0.000 0.000 0
KBT var_11 C14 C11 C12 N13 5.724 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
KBT chir_01 C19 C18 C20 C21 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
KBT plan-1 N5 0.020
KBT plan-1 C4 0.020
KBT plan-1 C6 0.020
KBT plan-1 C25 0.020
KBT plan-1 C18 0.020
KBT plan-1 C22 0.020
KBT plan-1 N24 0.020
KBT plan-1 C7 0.020
KBT plan-1 C19 0.020
KBT plan-1 O23 0.020
KBT plan-1 HN24 0.020
KBT plan-1 O26 0.020
KBT plan-2 C7 0.020
KBT plan-2 C6 0.020
KBT plan-2 O8 0.020
KBT plan-2 C9 0.020
KBT plan-3 C9 0.020
KBT plan-3 C7 0.020
KBT plan-3 C10 0.020
KBT plan-3 C17 0.020
KBT plan-3 C11 0.020
KBT plan-3 C14 0.020
KBT plan-3 C15 0.020
KBT plan-3 H10 0.020
KBT plan-3 C12 0.020
KBT plan-3 H14 0.020
KBT plan-3 C16 0.020
KBT plan-3 H17 0.020
# ------------------------------------------------------
|
