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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
TKT TKT '(3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TKT
#
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
TKT O4 O O -0.500 0.000 0.000 0.000
TKT C9 C C 0.000 -1.079 0.606 0.186
TKT C12 C CR5 0.000 -1.134 2.064 0.040
TKT C16 C CR56 0.000 -0.016 2.960 -0.313
TKT C17 C CR16 0.000 1.331 2.759 -0.598
TKT H17 H H 0.000 1.746 1.759 -0.585
TKT C18 C CR16 0.000 2.134 3.839 -0.897
TKT H18 H H 0.000 3.183 3.686 -1.119
TKT C15 C CR56 0.000 -0.555 4.257 -0.330
TKT C21 C CR16 0.000 0.272 5.333 -0.634
TKT H21 H H 0.000 -0.132 6.338 -0.650
TKT C13 C CR16 0.000 1.603 5.121 -0.915
TKT H13 H H 0.000 2.242 5.962 -1.152
TKT N10 N NR15 0.000 -1.893 4.155 -0.010
TKT H10 H H 0.000 -2.550 4.958 0.055
TKT C11 C CR15 0.000 -2.229 2.861 0.209
TKT H11 H H 0.000 -3.218 2.511 0.477
TKT O3 O O2 -0.500 -2.110 -0.032 0.496
TKT C3 C CH1 0.000 -2.061 -1.522 0.646
TKT H3 H H 0.000 -1.050 -1.806 0.972
TKT C4 C CH2 0.000 -3.066 -2.034 1.682
TKT H41C H H 0.000 -2.941 -1.487 2.618
TKT H42C H H 0.000 -2.902 -3.099 1.859
TKT C5 C CH1 0.000 -4.488 -1.816 1.145
TKT H5 H H 0.000 -5.258 -2.033 1.899
TKT C6 C CH2 0.000 -4.576 -0.366 0.615
TKT H62C H H 0.000 -3.909 0.305 1.161
TKT H61C H H 0.000 -5.597 0.020 0.662
TKT C2 C CH2 0.000 -2.335 -2.180 -0.709
TKT H21C H H 0.000 -2.137 -3.252 -0.646
TKT H22C H H 0.000 -1.691 -1.736 -1.471
TKT C1 C CH1 0.000 -3.808 -1.950 -1.085
TKT H1 H H 0.000 -4.034 -2.275 -2.110
TKT C7 C CH2 0.000 -4.126 -0.455 -0.858
TKT H72C H H 0.000 -4.933 -0.111 -1.508
TKT H71C H H 0.000 -3.246 0.173 -1.009
TKT N1 N NT 0.000 -4.635 -2.658 -0.072
TKT C8 C CH3 0.000 -6.040 -2.729 -0.496
TKT H83C H H 0.000 -6.117 -3.334 -1.363
TKT H82C H H 0.000 -6.623 -3.150 0.281
TKT H81C H H 0.000 -6.393 -1.755 -0.714
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
TKT O4 n/a C9 START
TKT C9 O4 O3 .
TKT C12 C9 C16 .
TKT C16 C12 C15 .
TKT C17 C16 C18 .
TKT H17 C17 . .
TKT C18 C17 H18 .
TKT H18 C18 . .
TKT C15 C16 N10 .
TKT C21 C15 C13 .
TKT H21 C21 . .
TKT C13 C21 H13 .
TKT H13 C13 . .
TKT N10 C15 C11 .
TKT H10 N10 . .
TKT C11 N10 H11 .
TKT H11 C11 . .
TKT O3 C9 C3 .
TKT C3 O3 C2 .
TKT H3 C3 . .
TKT C4 C3 C5 .
TKT H41C C4 . .
TKT H42C C4 . .
TKT C5 C4 C6 .
TKT H5 C5 . .
TKT C6 C5 H61C .
TKT H62C C6 . .
TKT H61C C6 . .
TKT C2 C3 C1 .
TKT H21C C2 . .
TKT H22C C2 . .
TKT C1 C2 N1 .
TKT H1 C1 . .
TKT C7 C1 H71C .
TKT H72C C7 . .
TKT H71C C7 . .
TKT N1 C1 C8 .
TKT C8 N1 H81C .
TKT H83C C8 . .
TKT H82C C8 . .
TKT H81C C8 . END
TKT C12 C11 . ADD
TKT C7 C6 . ADD
TKT N1 C5 . ADD
TKT C13 C18 . 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
TKT C12 C9 single 1.490 0.020
TKT C12 C11 double 1.387 0.020
TKT C16 C12 single 1.490 0.020
TKT C9 O4 deloc 1.220 0.020
TKT C8 N1 single 1.469 0.020
TKT O3 C9 deloc 1.454 0.020
TKT C11 N10 single 1.350 0.020
TKT C3 O3 single 1.426 0.020
TKT C7 C6 single 1.524 0.020
TKT C7 C1 single 1.524 0.020
TKT C6 C5 single 1.524 0.020
TKT N1 C5 single 1.469 0.020
TKT N1 C1 single 1.469 0.020
TKT C5 C4 single 1.524 0.020
TKT C4 C3 single 1.524 0.020
TKT C1 C2 single 1.524 0.020
TKT C2 C3 single 1.524 0.020
TKT C13 C18 double 1.390 0.020
TKT C13 C21 single 1.390 0.020
TKT C15 C16 single 1.490 0.020
TKT N10 C15 single 1.340 0.020
TKT C21 C15 double 1.390 0.020
TKT C17 C16 double 1.390 0.020
TKT C18 C17 single 1.390 0.020
TKT H11 C11 single 1.083 0.020
TKT H81C C8 single 1.059 0.020
TKT H82C C8 single 1.059 0.020
TKT H83C C8 single 1.059 0.020
TKT H10 N10 single 1.040 0.020
TKT H3 C3 single 1.099 0.020
TKT H71C C7 single 1.092 0.020
TKT H72C C7 single 1.092 0.020
TKT H61C C6 single 1.092 0.020
TKT H62C C6 single 1.092 0.020
TKT H1 C1 single 1.099 0.020
TKT H5 C5 single 1.099 0.020
TKT H41C C4 single 1.092 0.020
TKT H42C C4 single 1.092 0.020
TKT H21C C2 single 1.092 0.020
TKT H22C C2 single 1.092 0.020
TKT H13 C13 single 1.083 0.020
TKT H18 C18 single 1.083 0.020
TKT H21 C21 single 1.083 0.020
TKT H17 C17 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
TKT O4 C9 C12 120.500 3.000
TKT O4 C9 O3 119.000 3.000
TKT C12 C9 O3 120.000 3.000
TKT C9 C12 C16 108.000 3.000
TKT C9 C12 C11 126.000 3.000
TKT C16 C12 C11 108.000 3.000
TKT C12 C16 C17 126.000 3.000
TKT C12 C16 C15 108.000 3.000
TKT C17 C16 C15 120.000 3.000
TKT C16 C17 H17 120.000 3.000
TKT C16 C17 C18 120.000 3.000
TKT H17 C17 C18 120.000 3.000
TKT C17 C18 H18 120.000 3.000
TKT C17 C18 C13 120.000 3.000
TKT H18 C18 C13 120.000 3.000
TKT C16 C15 C21 120.000 3.000
TKT C16 C15 N10 108.000 3.000
TKT C21 C15 N10 132.000 3.000
TKT C15 C21 H21 120.000 3.000
TKT C15 C21 C13 120.000 3.000
TKT H21 C21 C13 120.000 3.000
TKT C21 C13 H13 120.000 3.000
TKT C21 C13 C18 120.000 3.000
TKT H13 C13 C18 120.000 3.000
TKT C15 N10 H10 126.000 3.000
TKT C15 N10 C11 108.000 3.000
TKT H10 N10 C11 126.000 3.000
TKT N10 C11 H11 126.000 3.000
TKT N10 C11 C12 108.000 3.000
TKT H11 C11 C12 126.000 3.000
TKT C9 O3 C3 111.800 3.000
TKT O3 C3 H3 109.470 3.000
TKT O3 C3 C4 109.470 3.000
TKT O3 C3 C2 109.470 3.000
TKT H3 C3 C4 108.340 3.000
TKT H3 C3 C2 108.340 3.000
TKT C4 C3 C2 109.470 3.000
TKT C3 C4 H41C 109.470 3.000
TKT C3 C4 H42C 109.470 3.000
TKT C3 C4 C5 111.000 3.000
TKT H41C C4 H42C 107.900 3.000
TKT H41C C4 C5 109.470 3.000
TKT H42C C4 C5 109.470 3.000
TKT C4 C5 H5 108.340 3.000
TKT C4 C5 C6 109.470 3.000
TKT C4 C5 N1 109.500 3.000
TKT H5 C5 C6 108.340 3.000
TKT H5 C5 N1 109.500 3.000
TKT C6 C5 N1 109.500 3.000
TKT C5 C6 H62C 109.470 3.000
TKT C5 C6 H61C 109.470 3.000
TKT C5 C6 C7 111.000 3.000
TKT H62C C6 H61C 107.900 3.000
TKT H62C C6 C7 109.470 3.000
TKT H61C C6 C7 109.470 3.000
TKT C3 C2 H21C 109.470 3.000
TKT C3 C2 H22C 109.470 3.000
TKT C3 C2 C1 111.000 3.000
TKT H21C C2 H22C 107.900 3.000
TKT H21C C2 C1 109.470 3.000
TKT H22C C2 C1 109.470 3.000
TKT C2 C1 H1 108.340 3.000
TKT C2 C1 C7 109.470 3.000
TKT C2 C1 N1 109.500 3.000
TKT H1 C1 C7 108.340 3.000
TKT H1 C1 N1 109.500 3.000
TKT C7 C1 N1 109.500 3.000
TKT C1 C7 H72C 109.470 3.000
TKT C1 C7 H71C 109.470 3.000
TKT C1 C7 C6 111.000 3.000
TKT H72C C7 H71C 107.900 3.000
TKT H72C C7 C6 109.470 3.000
TKT H71C C7 C6 109.470 3.000
TKT C1 N1 C8 109.470 3.000
TKT C1 N1 C5 109.500 3.000
TKT C8 N1 C5 109.470 3.000
TKT N1 C8 H83C 109.470 3.000
TKT N1 C8 H82C 109.470 3.000
TKT N1 C8 H81C 109.470 3.000
TKT H83C C8 H82C 109.470 3.000
TKT H83C C8 H81C 109.470 3.000
TKT H82C C8 H81C 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
TKT var_1 O4 C9 C12 C16 -0.282 20.000 1
TKT CONST_1 C9 C12 C11 N10 180.000 0.000 0
TKT CONST_2 C9 C12 C16 C15 180.000 0.000 0
TKT CONST_3 C12 C16 C17 C18 180.000 0.000 0
TKT CONST_4 C16 C17 C18 C13 0.000 0.000 0
TKT CONST_5 C12 C16 C15 N10 0.000 0.000 0
TKT CONST_6 C16 C15 C21 C13 0.000 0.000 0
TKT CONST_7 C15 C21 C13 C18 0.000 0.000 0
TKT CONST_8 C21 C13 C18 C17 0.000 0.000 0
TKT CONST_9 C16 C15 N10 C11 0.000 0.000 0
TKT CONST_10 C15 N10 C11 C12 0.000 0.000 0
TKT var_2 O4 C9 O3 C3 -0.014 20.000 1
TKT var_3 C9 O3 C3 C2 -88.569 20.000 1
TKT var_4 O3 C3 C4 C5 67.897 20.000 3
TKT var_5 C3 C4 C5 C6 -47.627 20.000 3
TKT var_6 C4 C5 C6 C7 90.000 20.000 3
TKT var_7 O3 C3 C2 C1 -69.530 20.000 3
TKT var_8 C3 C2 C1 N1 -64.116 20.000 3
TKT var_9 C2 C1 C7 C6 -90.000 20.000 3
TKT var_10 C1 C7 C6 C5 0.000 20.000 3
TKT var_11 C2 C1 N1 C8 180.000 20.000 1
TKT var_12 C1 N1 C5 C4 -60.000 20.000 1
TKT var_13 C1 N1 C8 H81C -54.445 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
TKT chir_01 N1 C8 C5 C1 positiv
TKT chir_02 C5 C6 N1 C4 negativ
TKT chir_03 C1 C7 N1 C2 positiv
TKT chir_04 C3 O3 C4 C2 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
TKT plan-1 C12 0.020
TKT plan-1 C9 0.020
TKT plan-1 C11 0.020
TKT plan-1 C16 0.020
TKT plan-1 N10 0.020
TKT plan-1 H11 0.020
TKT plan-1 C15 0.020
TKT plan-1 C17 0.020
TKT plan-1 C18 0.020
TKT plan-1 H17 0.020
TKT plan-1 C13 0.020
TKT plan-1 H18 0.020
TKT plan-1 H10 0.020
TKT plan-1 C21 0.020
TKT plan-1 H13 0.020
TKT plan-1 H21 0.020
TKT plan-2 C9 0.020
TKT plan-2 C12 0.020
TKT plan-2 O4 0.020
TKT plan-2 O3 0.020
# ------------------------------------------------------
|
