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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
TP2 TP2 'N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIO' non-polymer 41 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TP2
#
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
TP2 O21 O O 0.000 0.000 0.000 0.000
TP2 C5 C C 0.000 -0.714 -0.933 -0.299
TP2 N4 N NH1 0.000 -0.330 -1.794 -1.261
TP2 HN41 H H 0.000 -0.926 -2.571 -1.511
TP2 C3 C CH2 0.000 0.951 -1.604 -1.945
TP2 HC31 H H 0.000 1.762 -1.643 -1.215
TP2 HC32 H H 0.000 0.957 -0.632 -2.442
TP2 C2 C CH2 0.000 1.144 -2.711 -2.984
TP2 HC21 H H 0.000 0.331 -2.672 -3.712
TP2 HC22 H H 0.000 1.138 -3.682 -2.485
TP2 S1 S SH1 0.000 2.730 -2.475 -3.831
TP2 HS1 H H 0.000 2.619 -3.533 -4.630
TP2 C6 C CH1 0.000 -2.032 -1.128 0.405
TP2 HC61 H H 0.000 -2.713 -1.729 -0.214
TP2 C20 C CH2 0.000 -1.813 -1.806 1.783
TP2 H201 H H 0.000 -0.920 -1.450 2.302
TP2 H202 H H 0.000 -1.789 -2.897 1.728
TP2 C19 C CH2 0.000 -3.078 -1.352 2.556
TP2 H191 H H 0.000 -2.921 -1.321 3.637
TP2 H192 H H 0.000 -3.950 -1.971 2.334
TP2 C18 C CH2 0.000 -3.311 0.078 2.027
TP2 H181 H H 0.000 -2.886 0.815 2.712
TP2 H182 H H 0.000 -4.379 0.272 1.904
TP2 N7 N N 0.000 -2.640 0.176 0.723
TP2 S8 S ST 0.000 -2.584 1.525 -0.235
TP2 O16 O OS 0.000 -1.551 1.285 -1.180
TP2 O17 O OS 0.000 -2.644 2.632 0.653
TP2 C9 C CR6 0.000 -4.080 1.575 -1.163
TP2 C14 C CR16 0.000 -4.100 1.118 -2.468
TP2 H141 H H 0.000 -3.195 0.731 -2.920
TP2 C13 C CR16 0.000 -5.275 1.154 -3.195
TP2 H131 H H 0.000 -5.292 0.790 -4.215
TP2 C12 C CR6 0.000 -6.428 1.656 -2.621
TP2 C15 C CH3 0.000 -7.707 1.700 -3.416
TP2 H153 H H 0.000 -7.713 0.908 -4.119
TP2 H152 H H 0.000 -8.533 1.597 -2.761
TP2 H151 H H 0.000 -7.775 2.626 -3.926
TP2 C11 C CR16 0.000 -6.409 2.113 -1.317
TP2 H111 H H 0.000 -7.313 2.503 -0.866
TP2 C10 C CR16 0.000 -5.235 2.071 -0.588
TP2 H101 H H 0.000 -5.220 2.428 0.435
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
TP2 O21 n/a C5 START
TP2 C5 O21 C6 .
TP2 N4 C5 C3 .
TP2 HN41 N4 . .
TP2 C3 N4 C2 .
TP2 HC31 C3 . .
TP2 HC32 C3 . .
TP2 C2 C3 S1 .
TP2 HC21 C2 . .
TP2 HC22 C2 . .
TP2 S1 C2 HS1 .
TP2 HS1 S1 . .
TP2 C6 C5 C20 .
TP2 HC61 C6 . .
TP2 C20 C6 C19 .
TP2 H201 C20 . .
TP2 H202 C20 . .
TP2 C19 C20 C18 .
TP2 H191 C19 . .
TP2 H192 C19 . .
TP2 C18 C19 N7 .
TP2 H181 C18 . .
TP2 H182 C18 . .
TP2 N7 C18 S8 .
TP2 S8 N7 C9 .
TP2 O16 S8 . .
TP2 O17 S8 . .
TP2 C9 S8 C14 .
TP2 C14 C9 C13 .
TP2 H141 C14 . .
TP2 C13 C14 C12 .
TP2 H131 C13 . .
TP2 C12 C13 C11 .
TP2 C15 C12 H151 .
TP2 H153 C15 . .
TP2 H152 C15 . .
TP2 H151 C15 . .
TP2 C11 C12 C10 .
TP2 H111 C11 . .
TP2 C10 C11 H101 .
TP2 H101 C10 . END
TP2 C6 N7 . ADD
TP2 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
TP2 S1 C2 single 1.810 0.020
TP2 HS1 S1 single 1.330 0.020
TP2 C2 C3 single 1.524 0.020
TP2 HC21 C2 single 1.092 0.020
TP2 HC22 C2 single 1.092 0.020
TP2 C3 N4 single 1.450 0.020
TP2 HC31 C3 single 1.092 0.020
TP2 HC32 C3 single 1.092 0.020
TP2 N4 C5 single 1.330 0.020
TP2 HN41 N4 single 1.010 0.020
TP2 C6 C5 single 1.500 0.020
TP2 C5 O21 double 1.220 0.020
TP2 C6 N7 single 1.455 0.020
TP2 C20 C6 single 1.524 0.020
TP2 HC61 C6 single 1.099 0.020
TP2 S8 N7 single 1.520 0.020
TP2 N7 C18 single 1.455 0.020
TP2 C9 S8 single 1.595 0.020
TP2 O16 S8 double 1.436 0.020
TP2 O17 S8 double 1.436 0.020
TP2 C9 C10 double 1.390 0.020
TP2 C14 C9 single 1.390 0.020
TP2 C10 C11 single 1.390 0.020
TP2 H101 C10 single 1.083 0.020
TP2 C11 C12 double 1.390 0.020
TP2 H111 C11 single 1.083 0.020
TP2 C12 C13 single 1.390 0.020
TP2 C15 C12 single 1.506 0.020
TP2 C13 C14 double 1.390 0.020
TP2 H131 C13 single 1.083 0.020
TP2 H141 C14 single 1.083 0.020
TP2 H151 C15 single 1.059 0.020
TP2 H152 C15 single 1.059 0.020
TP2 H153 C15 single 1.059 0.020
TP2 C18 C19 single 1.524 0.020
TP2 H181 C18 single 1.092 0.020
TP2 H182 C18 single 1.092 0.020
TP2 C19 C20 single 1.524 0.020
TP2 H191 C19 single 1.092 0.020
TP2 H192 C19 single 1.092 0.020
TP2 H201 C20 single 1.092 0.020
TP2 H202 C20 single 1.092 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
TP2 O21 C5 N4 123.000 3.000
TP2 O21 C5 C6 120.500 3.000
TP2 N4 C5 C6 116.500 3.000
TP2 C5 N4 HN41 120.000 3.000
TP2 C5 N4 C3 121.500 3.000
TP2 HN41 N4 C3 118.500 3.000
TP2 N4 C3 HC31 109.470 3.000
TP2 N4 C3 HC32 109.470 3.000
TP2 N4 C3 C2 112.000 3.000
TP2 HC31 C3 HC32 107.900 3.000
TP2 HC31 C3 C2 109.470 3.000
TP2 HC32 C3 C2 109.470 3.000
TP2 C3 C2 HC21 109.470 3.000
TP2 C3 C2 HC22 109.470 3.000
TP2 C3 C2 S1 109.470 3.000
TP2 HC21 C2 HC22 107.900 3.000
TP2 HC21 C2 S1 109.470 3.000
TP2 HC22 C2 S1 109.470 3.000
TP2 C2 S1 HS1 96.000 3.000
TP2 C5 C6 HC61 108.810 3.000
TP2 C5 C6 C20 109.470 3.000
TP2 C5 C6 N7 111.600 3.000
TP2 HC61 C6 C20 108.340 3.000
TP2 HC61 C6 N7 109.470 3.000
TP2 C20 C6 N7 105.000 3.000
TP2 C6 C20 H201 109.470 3.000
TP2 C6 C20 H202 109.470 3.000
TP2 C6 C20 C19 111.000 3.000
TP2 H201 C20 H202 107.900 3.000
TP2 H201 C20 C19 109.470 3.000
TP2 H202 C20 C19 109.470 3.000
TP2 C20 C19 H191 109.470 3.000
TP2 C20 C19 H192 109.470 3.000
TP2 C20 C19 C18 111.000 3.000
TP2 H191 C19 H192 107.900 3.000
TP2 H191 C19 C18 109.470 3.000
TP2 H192 C19 C18 109.470 3.000
TP2 C19 C18 H181 109.470 3.000
TP2 C19 C18 H182 109.470 3.000
TP2 C19 C18 N7 105.000 3.000
TP2 H181 C18 H182 107.900 3.000
TP2 H181 C18 N7 109.470 3.000
TP2 H182 C18 N7 109.470 3.000
TP2 C18 N7 S8 120.000 3.000
TP2 C18 N7 C6 112.000 3.000
TP2 S8 N7 C6 120.000 3.000
TP2 N7 S8 O16 109.500 3.000
TP2 N7 S8 O17 109.500 3.000
TP2 N7 S8 C9 109.500 3.000
TP2 O16 S8 O17 109.500 3.000
TP2 O16 S8 C9 109.500 3.000
TP2 O17 S8 C9 109.500 3.000
TP2 S8 C9 C14 120.000 3.000
TP2 S8 C9 C10 120.000 3.000
TP2 C14 C9 C10 120.000 3.000
TP2 C9 C14 H141 120.000 3.000
TP2 C9 C14 C13 120.000 3.000
TP2 H141 C14 C13 120.000 3.000
TP2 C14 C13 H131 120.000 3.000
TP2 C14 C13 C12 120.000 3.000
TP2 H131 C13 C12 120.000 3.000
TP2 C13 C12 C15 120.000 3.000
TP2 C13 C12 C11 120.000 3.000
TP2 C15 C12 C11 120.000 3.000
TP2 C12 C15 H153 109.470 3.000
TP2 C12 C15 H152 109.470 3.000
TP2 C12 C15 H151 109.470 3.000
TP2 H153 C15 H152 109.470 3.000
TP2 H153 C15 H151 109.470 3.000
TP2 H152 C15 H151 109.470 3.000
TP2 C12 C11 H111 120.000 3.000
TP2 C12 C11 C10 120.000 3.000
TP2 H111 C11 C10 120.000 3.000
TP2 C11 C10 H101 120.000 3.000
TP2 C11 C10 C9 120.000 3.000
TP2 H101 C10 C9 120.000 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
TP2 CONST_1 O21 C5 N4 C3 0.000 0.000 0
TP2 var_1 C5 N4 C3 C2 179.996 20.000 3
TP2 var_2 N4 C3 C2 S1 179.962 20.000 3
TP2 var_3 C3 C2 S1 HS1 179.998 20.000 1
TP2 var_4 O21 C5 C6 C20 -80.038 20.000 3
TP2 var_5 C5 C6 N7 C18 -150.000 20.000 3
TP2 var_6 C5 C6 C20 C19 150.000 20.000 3
TP2 var_7 C6 C20 C19 C18 -30.000 20.000 3
TP2 var_8 C20 C19 C18 N7 30.000 20.000 3
TP2 var_9 C19 C18 N7 S8 180.000 20.000 1
TP2 var_10 C18 N7 S8 C9 -83.121 20.000 1
TP2 var_11 N7 S8 C9 C14 -98.801 20.000 1
TP2 CONST_2 S8 C9 C10 C11 180.000 0.000 0
TP2 CONST_3 S8 C9 C14 C13 180.000 0.000 0
TP2 CONST_4 C9 C14 C13 C12 0.000 0.000 0
TP2 CONST_5 C14 C13 C12 C11 0.000 0.000 0
TP2 var_12 C13 C12 C15 H151 -90.282 20.000 1
TP2 CONST_6 C13 C12 C11 C10 0.000 0.000 0
TP2 CONST_7 C12 C11 C10 C9 0.000 0.000 0
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
TP2 chir_01 C6 C5 N7 C20 positiv
TP2 chir_02 S8 N7 C9 O16 positiv
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
TP2 plan-1 N4 0.020
TP2 plan-1 C3 0.020
TP2 plan-1 C5 0.020
TP2 plan-1 HN41 0.020
TP2 plan-2 C5 0.020
TP2 plan-2 N4 0.020
TP2 plan-2 C6 0.020
TP2 plan-2 O21 0.020
TP2 plan-2 HN41 0.020
TP2 plan-3 N7 0.020
TP2 plan-3 C6 0.020
TP2 plan-3 S8 0.020
TP2 plan-3 C18 0.020
TP2 plan-4 C9 0.020
TP2 plan-4 S8 0.020
TP2 plan-4 C10 0.020
TP2 plan-4 C14 0.020
TP2 plan-4 C11 0.020
TP2 plan-4 C12 0.020
TP2 plan-4 C13 0.020
TP2 plan-4 H101 0.020
TP2 plan-4 H111 0.020
TP2 plan-4 C15 0.020
TP2 plan-4 H131 0.020
TP2 plan-4 H141 0.020
# ------------------------------------------------------
|
