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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
TIM TIM '(2S)-1-(tert-butylamino)-3-[(4-morph' non-polymer 45 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TIM
#
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
TIM O15 O OH1 0.000 0.000 0.000 0.000
TIM HO15 H H 0.000 0.268 0.774 -0.514
TIM C14 C CH1 0.000 -0.650 0.427 1.198
TIM H14 H H 0.000 -0.955 -0.452 1.782
TIM C16 C CH2 0.000 0.314 1.279 2.026
TIM H16 H H 0.000 -0.184 1.606 2.941
TIM H16A H H 0.000 0.616 2.154 1.446
TIM N17 N NH1 0.000 1.500 0.484 2.369
TIM HN17 H H 0.000 1.643 -0.477 2.093
TIM C18 C CT 0.000 2.450 1.271 3.166
TIM C21 C CH3 0.000 2.897 2.495 2.363
TIM H21B H H 0.000 3.583 3.064 2.937
TIM H21A H H 0.000 3.364 2.180 1.466
TIM H21 H H 0.000 2.053 3.092 2.130
TIM C20 C CH3 0.000 3.670 0.410 3.503
TIM H20B H H 0.000 4.357 0.977 4.077
TIM H20A H H 0.000 3.363 -0.438 4.059
TIM H20 H H 0.000 4.138 0.093 2.607
TIM C19 C CH3 0.000 1.774 1.727 4.460
TIM H19B H H 0.000 2.458 2.296 5.036
TIM H19A H H 0.000 0.930 2.323 4.228
TIM H19 H H 0.000 1.465 0.880 5.016
TIM C13 C CH2 0.000 -1.886 1.256 0.841
TIM H13 H H 0.000 -1.594 2.081 0.188
TIM H13A H H 0.000 -2.331 1.657 1.754
TIM O12 O O2 0.000 -2.837 0.429 0.169
TIM C11 C CR5 0.000 -4.000 1.016 -0.220
TIM N10 N NRD5 0.000 -4.250 2.280 0.000
TIM S9 S S2 0.000 -5.793 2.583 -0.635
TIM N8 N NRD5 0.000 -6.064 1.002 -1.188
TIM C7 C CR5 0.000 -4.996 0.313 -0.878
TIM N4 N NT 0.000 -4.869 -1.047 -1.187
TIM C5 C CH2 0.000 -6.068 -1.544 -1.878
TIM H5A H H 0.000 -6.236 -0.959 -2.785
TIM H5 H H 0.000 -6.934 -1.450 -1.220
TIM C3 C CH2 0.000 -4.600 -1.838 0.023
TIM H3 H H 0.000 -5.442 -1.750 0.712
TIM H3A H H 0.000 -3.694 -1.469 0.507
TIM C2 C CH2 0.000 -4.410 -3.306 -0.367
TIM H2 H H 0.000 -4.264 -3.907 0.533
TIM H2A H H 0.000 -3.534 -3.402 -1.013
TIM O1 O O2 0.000 -5.571 -3.763 -1.065
TIM C6 C CH2 0.000 -5.864 -3.015 -2.249
TIM H6A H H 0.000 -6.772 -3.405 -2.713
TIM H6 H H 0.000 -5.032 -3.103 -2.951
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
TIM O15 n/a C14 START
TIM HO15 O15 . .
TIM C14 O15 C13 .
TIM H14 C14 . .
TIM C16 C14 N17 .
TIM H16 C16 . .
TIM H16A C16 . .
TIM N17 C16 C18 .
TIM HN17 N17 . .
TIM C18 N17 C19 .
TIM C21 C18 H21 .
TIM H21B C21 . .
TIM H21A C21 . .
TIM H21 C21 . .
TIM C20 C18 H20 .
TIM H20B C20 . .
TIM H20A C20 . .
TIM H20 C20 . .
TIM C19 C18 H19 .
TIM H19B C19 . .
TIM H19A C19 . .
TIM H19 C19 . .
TIM C13 C14 O12 .
TIM H13 C13 . .
TIM H13A C13 . .
TIM O12 C13 C11 .
TIM C11 O12 C7 .
TIM N10 C11 S9 .
TIM S9 N10 N8 .
TIM N8 S9 . .
TIM C7 C11 N4 .
TIM N4 C7 C3 .
TIM C5 N4 H5 .
TIM H5A C5 . .
TIM H5 C5 . .
TIM C3 N4 C2 .
TIM H3 C3 . .
TIM H3A C3 . .
TIM C2 C3 O1 .
TIM H2 C2 . .
TIM H2A C2 . .
TIM O1 C2 C6 .
TIM C6 O1 H6 .
TIM H6A C6 . .
TIM H6 C6 . END
TIM C5 C6 . ADD
TIM C7 N8 . 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
TIM C5 C6 single 1.524 0.020
TIM C5 N4 single 1.469 0.020
TIM H5 C5 single 1.092 0.020
TIM H5A C5 single 1.092 0.020
TIM C6 O1 single 1.426 0.020
TIM H6 C6 single 1.092 0.020
TIM H6A C6 single 1.092 0.020
TIM O1 C2 single 1.426 0.020
TIM C2 C3 single 1.524 0.020
TIM H2 C2 single 1.092 0.020
TIM H2A C2 single 1.092 0.020
TIM C3 N4 single 1.469 0.020
TIM H3 C3 single 1.092 0.020
TIM H3A C3 single 1.092 0.020
TIM N4 C7 single 1.455 0.020
TIM C7 N8 double 1.350 0.020
TIM C7 C11 single 1.490 0.020
TIM N8 S9 single 1.702 0.020
TIM S9 N10 single 1.702 0.020
TIM N10 C11 double 1.350 0.020
TIM C11 O12 single 1.370 0.020
TIM O12 C13 single 1.426 0.020
TIM C13 C14 single 1.524 0.020
TIM H13 C13 single 1.092 0.020
TIM H13A C13 single 1.092 0.020
TIM C14 O15 single 1.432 0.020
TIM C16 C14 single 1.524 0.020
TIM H14 C14 single 1.099 0.020
TIM HO15 O15 single 0.967 0.020
TIM N17 C16 single 1.450 0.020
TIM H16 C16 single 1.092 0.020
TIM H16A C16 single 1.092 0.020
TIM C18 N17 single 1.450 0.020
TIM HN17 N17 single 1.010 0.020
TIM C19 C18 single 1.524 0.020
TIM C20 C18 single 1.524 0.020
TIM C21 C18 single 1.524 0.020
TIM H19 C19 single 1.059 0.020
TIM H19A C19 single 1.059 0.020
TIM H19B C19 single 1.059 0.020
TIM H20 C20 single 1.059 0.020
TIM H20A C20 single 1.059 0.020
TIM H20B C20 single 1.059 0.020
TIM H21 C21 single 1.059 0.020
TIM H21A C21 single 1.059 0.020
TIM H21B C21 single 1.059 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
TIM HO15 O15 C14 109.470 3.000
TIM O15 C14 H14 109.470 3.000
TIM O15 C14 C16 109.470 3.000
TIM O15 C14 C13 109.470 3.000
TIM H14 C14 C16 108.340 3.000
TIM H14 C14 C13 108.340 3.000
TIM C16 C14 C13 109.470 3.000
TIM C14 C16 H16 109.470 3.000
TIM C14 C16 H16A 109.470 3.000
TIM C14 C16 N17 110.000 3.000
TIM H16 C16 H16A 107.900 3.000
TIM H16 C16 N17 109.470 3.000
TIM H16A C16 N17 109.470 3.000
TIM C16 N17 HN17 118.500 3.000
TIM C16 N17 C18 120.000 3.000
TIM HN17 N17 C18 118.500 3.000
TIM N17 C18 C21 110.000 3.000
TIM N17 C18 C20 110.000 3.000
TIM N17 C18 C19 110.000 3.000
TIM C21 C18 C20 111.000 3.000
TIM C21 C18 C19 111.000 3.000
TIM C20 C18 C19 111.000 3.000
TIM C18 C21 H21B 109.470 3.000
TIM C18 C21 H21A 109.470 3.000
TIM C18 C21 H21 109.470 3.000
TIM H21B C21 H21A 109.470 3.000
TIM H21B C21 H21 109.470 3.000
TIM H21A C21 H21 109.470 3.000
TIM C18 C20 H20B 109.470 3.000
TIM C18 C20 H20A 109.470 3.000
TIM C18 C20 H20 109.470 3.000
TIM H20B C20 H20A 109.470 3.000
TIM H20B C20 H20 109.470 3.000
TIM H20A C20 H20 109.470 3.000
TIM C18 C19 H19B 109.470 3.000
TIM C18 C19 H19A 109.470 3.000
TIM C18 C19 H19 109.470 3.000
TIM H19B C19 H19A 109.470 3.000
TIM H19B C19 H19 109.470 3.000
TIM H19A C19 H19 109.470 3.000
TIM C14 C13 H13 109.470 3.000
TIM C14 C13 H13A 109.470 3.000
TIM C14 C13 O12 109.470 3.000
TIM H13 C13 H13A 107.900 3.000
TIM H13 C13 O12 109.470 3.000
TIM H13A C13 O12 109.470 3.000
TIM C13 O12 C11 120.000 3.000
TIM O12 C11 N10 108.000 3.000
TIM O12 C11 C7 108.000 3.000
TIM N10 C11 C7 108.000 3.000
TIM C11 N10 S9 108.000 3.000
TIM N10 S9 N8 95.805 3.000
TIM S9 N8 C7 108.000 3.000
TIM C11 C7 N4 108.000 3.000
TIM C11 C7 N8 108.000 3.000
TIM N4 C7 N8 108.000 3.000
TIM C7 N4 C5 109.500 3.000
TIM C7 N4 C3 109.500 3.000
TIM C5 N4 C3 109.470 3.000
TIM N4 C5 H5A 109.470 3.000
TIM N4 C5 H5 109.470 3.000
TIM N4 C5 C6 109.470 3.000
TIM H5A C5 H5 107.900 3.000
TIM H5A C5 C6 109.470 3.000
TIM H5 C5 C6 109.470 3.000
TIM N4 C3 H3 109.470 3.000
TIM N4 C3 H3A 109.470 3.000
TIM N4 C3 C2 109.470 3.000
TIM H3 C3 H3A 107.900 3.000
TIM H3 C3 C2 109.470 3.000
TIM H3A C3 C2 109.470 3.000
TIM C3 C2 H2 109.470 3.000
TIM C3 C2 H2A 109.470 3.000
TIM C3 C2 O1 109.470 3.000
TIM H2 C2 H2A 107.900 3.000
TIM H2 C2 O1 109.470 3.000
TIM H2A C2 O1 109.470 3.000
TIM C2 O1 C6 111.800 3.000
TIM O1 C6 H6A 109.470 3.000
TIM O1 C6 H6 109.470 3.000
TIM O1 C6 C5 109.470 3.000
TIM H6A C6 H6 107.900 3.000
TIM H6A C6 C5 109.470 3.000
TIM H6 C6 C5 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
TIM var_1 HO15 O15 C14 C13 60.010 20.000 1
TIM var_2 O15 C14 C16 N17 -59.968 20.000 3
TIM var_3 C14 C16 N17 C18 179.999 20.000 3
TIM var_4 C16 N17 C18 C19 59.996 20.000 1
TIM var_5 N17 C18 C21 H21 60.039 20.000 1
TIM var_6 N17 C18 C20 H20 59.944 20.000 1
TIM var_7 N17 C18 C19 H19 60.017 20.000 1
TIM var_8 O15 C14 C13 O12 64.978 20.000 3
TIM var_9 C14 C13 O12 C11 -179.965 20.000 1
TIM var_10 C13 O12 C11 C7 -179.986 20.000 1
TIM CONST_1 O12 C11 N10 S9 180.000 0.000 0
TIM CONST_2 C11 N10 S9 N8 0.000 0.000 0
TIM CONST_3 N10 S9 N8 C7 0.000 0.000 0
TIM CONST_4 O12 C11 C7 N4 0.000 0.000 0
TIM CONST_5 C11 C7 N8 S9 0.000 0.000 0
TIM var_11 C11 C7 N4 C3 56.166 20.000 1
TIM var_12 C7 N4 C5 C6 180.000 20.000 1
TIM var_13 N4 C5 C6 O1 60.000 20.000 3
TIM var_14 C7 N4 C3 C2 180.000 20.000 1
TIM var_15 N4 C3 C2 O1 -60.000 20.000 3
TIM var_16 C3 C2 O1 C6 60.000 20.000 1
TIM var_17 C2 O1 C6 C5 -60.000 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
TIM chir_01 N4 C5 C3 C7 positiv
TIM chir_02 C14 C13 O15 C16 negativ
TIM chir_03 C18 N17 C19 C20 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
TIM plan-1 C7 0.020
TIM plan-1 N4 0.020
TIM plan-1 N8 0.020
TIM plan-1 C11 0.020
TIM plan-1 S9 0.020
TIM plan-1 N10 0.020
TIM plan-1 O12 0.020
TIM plan-2 N17 0.020
TIM plan-2 C16 0.020
TIM plan-2 C18 0.020
TIM plan-2 HN17 0.020
# ------------------------------------------------------
|
